+ + MatPL + +
+ +## Dataset Description + +The MatPL dataset is an example dataset for training material potentials with `OneScience/NEP`. It contains multiple material systems, including AuAg, Cu, HfO2, and LiSiC, and covers the `pwmat/movement`, `pwmlff/npy`, and `extxyz` data formats. The data include atomic coordinates, simulation cell information, energies, and forces for different material systems in different configurations, and serve as a standard benchmark dataset for learning and validating machine-learning interatomic potential methods such as NEP. + +The current data package contains approximately 636 files and is approximately 38 MB in size. + +## Supported Tasks + +This standardized data repository provides the complete data package for the official MatPL examples, including four material systems. It can be used for: +- Training and validation of machine-learning interatomic potential models +- Potential energy surface fitting for material simulations +- Functional testing and benchmark evaluation of the NEP framework + +## Dataset Format and Structure + +The data files are located in the `data/MatPL/` directory and are organized into shards by material system: + +| File Path | Format | shape / Content | Description | +|---|---|---|---| +| `MatPL/AuAg/AuAg-5762.xyz` | extxyz | `[N_frames, N_atoms]` | Configuration data for the AuAg system | +| `MatPL/Cu/pwdata/0_300_MOVEMENT` | pwmat/movement | `[N_frames, N_atoms]` | Training data for the Cu system (300K) | +| `MatPL/Cu/pwdata/1_500_MOVEMENT` | pwmat/movement | `[N_frames, N_atoms]` | Training data for the Cu system (500K) | +| `MatPL/Cu/pwdata/valid_movement` | pwmat/movement | `[N_frames, N_atoms]` | Validation data for the Cu system | +| `MatPL/HfO2/pwdata/init_*/train/atom_type.npy` | npy | `[N_atoms]` | Atomic types for the HfO2 system | +| `MatPL/HfO2/pwdata/init_*/train/energies.npy` | npy | `[N_frames]` | Total configuration energies for the HfO2 system | +| `MatPL/HfO2/pwdata/init_*/train/forces.npy` | npy | `[N_frames, N_atoms×3]` | Atomic forces for the HfO2 system | +| `MatPL/HfO2/pwdata/init_*/train/image_type.npy` | npy | `[N_frames]` | Configuration types for the HfO2 system | +| `MatPL/HfO2/pwdata/init_*/train/lattice.npy` | npy | `[N_frames, 9]` | Simulation cell matrices for the HfO2 system | +| `MatPL/HfO2/pwdata/init_*/train/position.npy` | npy | `[N_frames, N_atoms×3]` | Atomic coordinates for the HfO2 system | +| `MatPL/HfO2/pwdata/init_*/valid/` | npy | Same as above | Validation data shards for the HfO2 system | +| `MatPL/LiSiC/pwdata/init_*/train/` | npy | Same as above | Training data shards for the LiSiC system | +| `MatPL/LiSiC/pwdata/init_*/valid/` | npy | Same as above | Validation data shards for the LiSiC system | +| `metadata/sha256_manifest.txt` | SHA256 | Checksum manifest | File integrity verification | + + +## How to Use the Dataset + + +```bash +hf download --dataset OneScience-Sugon/MatPL --local-dir ./data +``` + + +## Official OneScience Information + +| Platform | OneScience Main Repository | Skills Repository | +|---|---|---| +| Gitee | https://gitee.com/onescience-ai/onescience | https://gitee.com/onescience-ai/oneskills | +| GitHub | https://github.com/onescience-ai/OneScience | https://github.com/onescience-ai/oneskills | + +## Limitations and License + +This dataset contains the official MatPL example data. No new samples were generated, and the original data content was not modified. + +- **Original Source**: Official MatPL repository +- **License**: Refer to the original MatPL data source, the OneScience repository, and the ModelScope page for applicable terms diff --git a/README_zh.md b/README_zh.md new file mode 100644 index 0000000000000000000000000000000000000000..7175a17b2e0fb049693303ef035569f6bc32a6b9 --- /dev/null +++ b/README_zh.md @@ -0,0 +1,78 @@ +--- +license: GPLv3 +# 用户自定义标签 +tags: + - MatPL + - NEP + - machine learning potential + - materials science + - pwmat + - pwmlff + - extxyz +language: + - en + - zh +--- + ++ + MatPL + +
+ +## 数据集描述 + +MatPL 数据集是适配 `OneScience/NEP` 的材料势训练示例数据集，包含 AuAg、Cu、HfO2、LiSiC 等多个材料体系，覆盖 `pwmat/movement`、`pwmlff/npy` 和 `extxyz` 数据格式。数据包含不同材料体系在不同构型下的原子坐标、晶胞信息、能量和受力数据，是学习和验证机器学习原子间势（NEP 等）方法的标准基准数据集。 + +当前数据包包含约 636 个文件，约 38 MB。 + +## 数据集支持的任务 + +本标准化数据仓库整理了 MatPL 官方示例的完整数据包，包含四个材料体系，可用于： +- 机器学习原子间势模型的训练与验证 +- 材料模拟的势能面拟合 +- NEP 框架的功能测试与基准评测 + +## 数据集的格式和结构 + +数据文件位于 `data/MatPL/` 目录下，按材料体系分片组织： + +| 文件路径 | 格式 | shape / 内容 | 说明 | +|---|---|---|---| +| `MatPL/AuAg/AuAg-5762.xyz` | extxyz | `[N_frames, N_atoms]` | AuAg 体系构型数据 | +| `MatPL/Cu/pwdata/0_300_MOVEMENT` | pwmat/movement | `[N_frames, N_atoms]` | Cu 体系训练数据（300K） | +| `MatPL/Cu/pwdata/1_500_MOVEMENT` | pwmat/movement | `[N_frames, N_atoms]` | Cu 体系训练数据（500K） | +| `MatPL/Cu/pwdata/valid_movement` | pwmat/movement | `[N_frames, N_atoms]` | Cu 体系验证数据 | +| `MatPL/HfO2/pwdata/init_*/train/atom_type.npy` | npy | `[N_atoms]` | HfO2 体系原子类型 | +| `MatPL/HfO2/pwdata/init_*/train/energies.npy` | npy | `[N_frames]` | HfO2 体系构型总能量 | +| `MatPL/HfO2/pwdata/init_*/train/forces.npy` | npy | `[N_frames, N_atoms×3]` | HfO2 体系原子受力 | +| `MatPL/HfO2/pwdata/init_*/train/image_type.npy` | npy | `[N_frames]` | HfO2 体系构型类型 | +| `MatPL/HfO2/pwdata/init_*/train/lattice.npy` | npy | `[N_frames, 9]` | HfO2 体系晶胞矩阵 | +| `MatPL/HfO2/pwdata/init_*/train/position.npy` | npy | `[N_frames, N_atoms×3]` | HfO2 体系原子坐标 | +| `MatPL/HfO2/pwdata/init_*/valid/` | npy | 同上 | HfO2 体系验证数据分片 | +| `MatPL/LiSiC/pwdata/init_*/train/` | npy | 同上 | LiSiC 体系训练数据分片 | +| `MatPL/LiSiC/pwdata/init_*/valid/` | npy | 同上 | LiSiC 体系验证数据分片 | +| `metadata/sha256_manifest.txt` | SHA256 | 校验清单 | 文件完整性校验 | + + +## 数据集使用方式 + + +```bash +hf download --dataset OneScience-Sugon/MatPL --local-dir ./data +``` + + +## OneScience 官方信息 + +| 平台 | OneScience 主仓库 | Skills 仓库 | +|---|---|---| +| Gitee | https://gitee.com/onescience-ai/onescience | https://gitee.com/onescience-ai/oneskills | +| GitHub | https://github.com/onescience-ai/OneScience | https://github.com/onescience-ai/oneskills | + +## 限制与许可证 + +本数据集为 MatPL 官方示例数据，未生成新样本或改变原始数据内容。 + +- **原始来源**：MatPL 官方仓库 +- **许可证**：以 MatPL 原始数据来源、OneScience 仓库及 ModelScope 页面说明为准 diff --git a/data/MatPL/AuAg/AuAg-5762.xyz b/data/MatPL/AuAg/AuAg-5762.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c541cbead4c897cff765abcfb82f1dc95988e466 --- /dev/null +++ b/data/MatPL/AuAg/AuAg-5762.xyz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3a478b4f2ec48c9e7d4ee98550212b0e8f479fe2a1450ab8478aaaad6ea8004d +size 11097388 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au22/train/atom_type.npy b/data/MatPL/AuAg/pwdata/Ag10Au22/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..5a78627425d5f37733b1f35f5ecc22ffdb257bdc --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au22/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba6ea1e155e4ca1abbf4dca14af7ab1662518adec19d92c8e71d0dcaa57172e3 +size 144 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au22/train/ei.npy b/data/MatPL/AuAg/pwdata/Ag10Au22/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..3290340e8178af6f1aab42f5f0a5b0889a3a555d --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au22/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6ed95bbc68af4e4f940931f7f13da1d7f016b087644e9fca5a7d8fa69eb7a7fe +size 2944 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au22/train/energies.npy b/data/MatPL/AuAg/pwdata/Ag10Au22/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..15f379acfa996d6f1b9037884ec02caf4ef9ff2d --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au22/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1a10888b47b0b7291d04db0a73b3b34f3499fc57981d055ef7fd8b955f6c3ca0 +size 216 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au22/train/forces.npy b/data/MatPL/AuAg/pwdata/Ag10Au22/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..0e3082d395aa28d2edef770b6b509cc6438557c8 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au22/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:44da18afd3cd9db3c432739612d016bc07379754b569ad1eaa5f45f51127c597 +size 8576 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au22/train/image_type.npy b/data/MatPL/AuAg/pwdata/Ag10Au22/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e25cebf37fff2144fa9741e438c348a18e99d728 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au22/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c288793a9c6e918c59c2703e48500ba6352de5b73173d14868148741bd1447a4 +size 384 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au22/train/lattice.npy b/data/MatPL/AuAg/pwdata/Ag10Au22/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..dd702beb3bbb7b01d18ed6f18bcd7c8efbb4cb3e --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au22/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d206f930cb3436bc2fca120571c5b9981a640bc0e490bae7c1e4022a4608e0ce +size 920 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au22/train/position.npy b/data/MatPL/AuAg/pwdata/Ag10Au22/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..4b075a20a94c94992fa0dbb4ca0f15012569e021 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au22/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:417e065531df87817a45e831778477930a948bbfeea7e68b81b5e027e5af4793 +size 8576 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au22/train/virials.npy b/data/MatPL/AuAg/pwdata/Ag10Au22/train/virials.npy new file mode 100644 index 0000000000000000000000000000000000000000..bd43f9134706136a26fcb23fbcbb62d57b3ff857 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au22/train/virials.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:78d7adb63c5521d9fb440963602a0d0f26f1c34705672e68abed22ca3a0d7d0c +size 920 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/train/atom_type.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..5a78627425d5f37733b1f35f5ecc22ffdb257bdc --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba6ea1e155e4ca1abbf4dca14af7ab1662518adec19d92c8e71d0dcaa57172e3 +size 144 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/train/ei.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..a76423bf649a73a2bfae6bb5d9ad3b5a50ee1341 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f51b783793ab09d9dc942491b2e38edf486a46068e5d177a95fe9c3e6dbec51a +size 2048 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/train/energies.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..a81c6b1c142b016937c613a3b3425a79e002a2ef --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:52710c015d4fe6b6587faa186d526277ff6841816d798e3f66c9f93a800850f4 +size 168 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/train/forces.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..33ade4df905e9bd71291f904e080e1719ad7342e --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:10587aa910a9224d489318882b9eef32e3535196b674e15ebca793f93607d76f +size 5888 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/train/image_type.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..a2cd7480c7d721759299bdcf1ee4c0e6da91c8b8 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:15c229e51e3bfe544286150c343460d610ca298f26f443a10631da9c03ffaa33 +size 512 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/train/lattice.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..9c7cf78e1df43bf92a7e722f0b6e54a369564f0d --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:28c83fb9ec081d2df85e4640b73eb2f80a4181f665acf5b65b3abf0dc3c549cb +size 488 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/train/position.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..3de3b705cfe239a630cd7c3c948ec692e60c9b3a --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c3c53c5347e7ee52f9fd572fd3198f74ce0bff8250994057917e3a238d1a690 +size 5888 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/train/virials.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/train/virials.npy new file mode 100644 index 0000000000000000000000000000000000000000..677e49dcfc484e30a2cc67dffac9294c83ff5803 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/train/virials.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8c17a8126b3c18862dc66a2291005b5fe211cbc365067f99cf6a6bcc55991a29 +size 488 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/valid/atom_type.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..5a78627425d5f37733b1f35f5ecc22ffdb257bdc --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba6ea1e155e4ca1abbf4dca14af7ab1662518adec19d92c8e71d0dcaa57172e3 +size 144 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/valid/ei.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..a76423bf649a73a2bfae6bb5d9ad3b5a50ee1341 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f51b783793ab09d9dc942491b2e38edf486a46068e5d177a95fe9c3e6dbec51a +size 2048 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/valid/energies.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..a81c6b1c142b016937c613a3b3425a79e002a2ef --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:52710c015d4fe6b6587faa186d526277ff6841816d798e3f66c9f93a800850f4 +size 168 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/valid/forces.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..33ade4df905e9bd71291f904e080e1719ad7342e --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:10587aa910a9224d489318882b9eef32e3535196b674e15ebca793f93607d76f +size 5888 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/valid/image_type.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..a2cd7480c7d721759299bdcf1ee4c0e6da91c8b8 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:15c229e51e3bfe544286150c343460d610ca298f26f443a10631da9c03ffaa33 +size 512 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/valid/lattice.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..9c7cf78e1df43bf92a7e722f0b6e54a369564f0d --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:28c83fb9ec081d2df85e4640b73eb2f80a4181f665acf5b65b3abf0dc3c549cb +size 488 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/valid/position.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..3de3b705cfe239a630cd7c3c948ec692e60c9b3a --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c3c53c5347e7ee52f9fd572fd3198f74ce0bff8250994057917e3a238d1a690 +size 5888 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au38/valid/virials.npy b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/virials.npy new file mode 100644 index 0000000000000000000000000000000000000000..677e49dcfc484e30a2cc67dffac9294c83ff5803 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au38/valid/virials.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8c17a8126b3c18862dc66a2291005b5fe211cbc365067f99cf6a6bcc55991a29 +size 488 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au6/train/atom_type.npy b/data/MatPL/AuAg/pwdata/Ag10Au6/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..5a78627425d5f37733b1f35f5ecc22ffdb257bdc --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au6/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba6ea1e155e4ca1abbf4dca14af7ab1662518adec19d92c8e71d0dcaa57172e3 +size 144 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au6/train/ei.npy b/data/MatPL/AuAg/pwdata/Ag10Au6/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..b5b7fae334897e69123568baca9172e2e3b40382 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au6/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b3b8e887ba9b08b161e546973d22874d6b28a7684e4800f303f4205fe8c8d9f +size 5120 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au6/train/energies.npy b/data/MatPL/AuAg/pwdata/Ag10Au6/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..d8510f135edfedfcfb7382022640c775e80c5b48 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au6/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d02eca14f734528ded7a80f27ca015db63b41557d2c744abe1537235781a3e46 +size 440 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au6/train/forces.npy b/data/MatPL/AuAg/pwdata/Ag10Au6/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..2b9500554b867a2a100310189e006ee731859d85 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au6/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ee51beec7980ec054cbd91e94d9c12ed8052d0a514e26ef87570c69a058a671a +size 15104 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au6/train/image_type.npy b/data/MatPL/AuAg/pwdata/Ag10Au6/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..809741ef27093a3056102027049fdd0cb06c0204 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au6/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:09230e38940f78d37712b7c563470952e843aba60f4421d87b12ddaea8fb5cfb +size 256 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au6/train/lattice.npy b/data/MatPL/AuAg/pwdata/Ag10Au6/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..65446f9dce2c685c591928428122591b4d0d7d2b --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au6/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dd87ab22e0c4ff2c9af0110d3eea28b02f5ce4c8a420c49b4b88c5b16cc0718d +size 2936 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au6/train/position.npy b/data/MatPL/AuAg/pwdata/Ag10Au6/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..56a986c09b93679a0b2093ce91fbb6d9e406841d --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au6/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18cd8baec5715557f58818bb8e1fbe50b2ac08edad65717884abca0776922890 +size 15104 diff --git a/data/MatPL/AuAg/pwdata/Ag10Au6/train/virials.npy b/data/MatPL/AuAg/pwdata/Ag10Au6/train/virials.npy new file mode 100644 index 0000000000000000000000000000000000000000..9d7c5bc8c95056d6a27b718f84461b8c7a174f54 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag10Au6/train/virials.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad21f129da45769b37e797cdce8a6d421c035cf78fe371c1867e1ee94f234821 +size 2936 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/train/atom_type.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..5a78627425d5f37733b1f35f5ecc22ffdb257bdc --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba6ea1e155e4ca1abbf4dca14af7ab1662518adec19d92c8e71d0dcaa57172e3 +size 144 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/train/ei.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..ed16046ddc6fc22f2685d754f9f7f9f3d2e35626 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:867a71a59067f993074bf6796fc2d09e60e8657b2e069d218f075f15101192c0 +size 5248 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/train/energies.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..97f728be7a4f31c6c694af45fb3c1a31559f4805 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dfd8cf2ada7fa46ca37b5ed20bdb0676d74b497c93a078ef4b0377f3ac1147de +size 288 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/train/forces.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..8d1aef313f5cf7b08315650ab24adba97f2cfd81 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4ef2e6b7b4f597d41228b5d41459c586eda8aaf1f43721dcfe973b092a24dbab +size 15488 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/train/image_type.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2ab38922f6bc511b85e2549a1670ca6490117462 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bc102d52e776569ca7e4e848cf4038c5813a54bb7cca61db14642078252dae6b +size 384 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/train/lattice.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..b94de5361dd65241bd430eba3f263edda4de5b38 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba07cad796bb3c9989762e01d6e8b3b33cab00c46bd47964c1d5a8f4624e2c3a +size 1568 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/train/position.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..b9d726a214ce24d73b384db4f6b678374983fcd1 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e476b040045f05c86f5b7f9acbbdb2dbee3c92c9a84aa8c0f090fdfd84c4ec8 +size 15488 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/train/virials.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/train/virials.npy new file mode 100644 index 0000000000000000000000000000000000000000..ec7468aeed0de323d6ed3814efa4805c21c6fc0a --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/train/virials.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b98d26fb5eccb4ffc749000fd96dea826420a8ceae7b9b959b93e6998c4eeb07 +size 1568 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/valid/atom_type.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..5a78627425d5f37733b1f35f5ecc22ffdb257bdc --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba6ea1e155e4ca1abbf4dca14af7ab1662518adec19d92c8e71d0dcaa57172e3 +size 144 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/valid/ei.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..ed16046ddc6fc22f2685d754f9f7f9f3d2e35626 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:867a71a59067f993074bf6796fc2d09e60e8657b2e069d218f075f15101192c0 +size 5248 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/valid/energies.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..97f728be7a4f31c6c694af45fb3c1a31559f4805 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dfd8cf2ada7fa46ca37b5ed20bdb0676d74b497c93a078ef4b0377f3ac1147de +size 288 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/valid/forces.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..8d1aef313f5cf7b08315650ab24adba97f2cfd81 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4ef2e6b7b4f597d41228b5d41459c586eda8aaf1f43721dcfe973b092a24dbab +size 15488 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/valid/image_type.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2ab38922f6bc511b85e2549a1670ca6490117462 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bc102d52e776569ca7e4e848cf4038c5813a54bb7cca61db14642078252dae6b +size 384 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/valid/lattice.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..b94de5361dd65241bd430eba3f263edda4de5b38 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba07cad796bb3c9989762e01d6e8b3b33cab00c46bd47964c1d5a8f4624e2c3a +size 1568 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/valid/position.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..b9d726a214ce24d73b384db4f6b678374983fcd1 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e476b040045f05c86f5b7f9acbbdb2dbee3c92c9a84aa8c0f090fdfd84c4ec8 +size 15488 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au21/valid/virials.npy b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/virials.npy new file mode 100644 index 0000000000000000000000000000000000000000..ec7468aeed0de323d6ed3814efa4805c21c6fc0a --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au21/valid/virials.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b98d26fb5eccb4ffc749000fd96dea826420a8ceae7b9b959b93e6998c4eeb07 +size 1568 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au37/train/atom_type.npy b/data/MatPL/AuAg/pwdata/Ag11Au37/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..5a78627425d5f37733b1f35f5ecc22ffdb257bdc --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au37/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba6ea1e155e4ca1abbf4dca14af7ab1662518adec19d92c8e71d0dcaa57172e3 +size 144 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au37/train/ei.npy b/data/MatPL/AuAg/pwdata/Ag11Au37/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..d0a96f1e2d9986837eb8d5eb705ad6e725e618ca --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au37/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5927847fa492dd6b5fc839843588af8ca613610b7f3cb24b632073d16686598e +size 2816 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au37/train/energies.npy b/data/MatPL/AuAg/pwdata/Ag11Au37/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..d3cd9893b50f7d6c3b22b50f57b4a00d1744602c --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au37/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e59835ff02908da676c8b280ed55c881a87a5aebc11c2cf658430fb3d960345 +size 184 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au37/train/forces.npy b/data/MatPL/AuAg/pwdata/Ag11Au37/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..a7151dbeef39c3e794e940a9bfb716fd6d29c9b7 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au37/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c186817ec76bc4530dae8661d29ce51c846382ba5616dea617ecc8a0fce4cc3a +size 8192 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au37/train/image_type.npy b/data/MatPL/AuAg/pwdata/Ag11Au37/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..469785c2f1254d579c41a465c9f3b29960fbf6b0 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au37/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4d8083ae93ec37ccebdfa91884997817e86429f83c079355ec0be3a379fd7d25 +size 512 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au37/train/lattice.npy b/data/MatPL/AuAg/pwdata/Ag11Au37/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..0934bb9beb359b51c45c45438432683f34739e48 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au37/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7630a71261e91130d0c08b8f657d434609511e6c498e910fa23558a1e3c53c97 +size 632 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au37/train/position.npy b/data/MatPL/AuAg/pwdata/Ag11Au37/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..3439d8fe6b8aad3a19dc87073241d503d32f27d7 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au37/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d4804e2d9dad7044f0b3a16b97650cd29930186204333fdc07743f378304a8b3 +size 8192 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au37/train/virials.npy b/data/MatPL/AuAg/pwdata/Ag11Au37/train/virials.npy new file mode 100644 index 0000000000000000000000000000000000000000..f3b01599bc1a2102ece51c6caca8de0e1b488a8d --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au37/train/virials.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c2366468a4a188fe09fa48b4523c90c97dca29b44140851ec5cda9b3da67d781 +size 632 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au5/train/atom_type.npy b/data/MatPL/AuAg/pwdata/Ag11Au5/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..5a78627425d5f37733b1f35f5ecc22ffdb257bdc --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au5/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba6ea1e155e4ca1abbf4dca14af7ab1662518adec19d92c8e71d0dcaa57172e3 +size 144 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au5/train/ei.npy b/data/MatPL/AuAg/pwdata/Ag11Au5/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..f42321c839bc83b0b5cfe1a5a531f1df8653daa6 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au5/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fa3c6986cd8ff6a57f9a40e155080dfa6096e04ac6df66fbc400f0b28cf12068 +size 4864 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au5/train/energies.npy b/data/MatPL/AuAg/pwdata/Ag11Au5/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..0b966f50a302d09129a318e08b101a6214c65c17 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au5/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f705483e174503247825d9c14ae87e32c2b8c8b6d836c583940f87c74dc5c0e0 +size 424 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au5/train/forces.npy b/data/MatPL/AuAg/pwdata/Ag11Au5/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..e434ab47316c3c72a89ab4aa1d67cbcb2c666ec4 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au5/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b873f0811304723aa3704abe4753caf0df75590136df19fcb4972e96928cffea +size 14336 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au5/train/image_type.npy b/data/MatPL/AuAg/pwdata/Ag11Au5/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..bec7455b15f2fcb666b05f770347feb7fed4ea46 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au5/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f436c5d95075503a58a5bdfaa4aad5a5a2d985ff0cf6fa90b2fd6552d46aed7 +size 256 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au5/train/lattice.npy b/data/MatPL/AuAg/pwdata/Ag11Au5/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..24e4b150a64cb39bf7f09769fe33ac4c22727b4c --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au5/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:24057d191416a476fa535e75362227c95aee98ed3f80a0c66a1f24ae78cef3b3 +size 2792 diff --git a/data/MatPL/AuAg/pwdata/Ag11Au5/train/position.npy b/data/MatPL/AuAg/pwdata/Ag11Au5/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..89338507be904e9a31f6731f67b1b495e54a493e --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag11Au5/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d72a2562a960795dd99feb91bd7718d4b877eee2447c42c44676dc1671e215eb +size 14336 diff --git a/data/MatPL/AuAg/pwdata/Ag12/train/atom_type.npy b/data/MatPL/AuAg/pwdata/Ag12/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..1b073180414a542162f3ba4d53f13031baa819c6 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:59d8586a7bd542864a97c2e4f44a32d3f3986e8c5ee2fa75afaf394b15ee1673 +size 136 diff --git a/data/MatPL/AuAg/pwdata/Ag12/train/ei.npy b/data/MatPL/AuAg/pwdata/Ag12/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..5ee1468e886e6b04de54bccc1135ea9fcc008bf3 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:709efe448b4ce7e49c03828f5d9d2f7183332d755aae29d18c99863ee202685e +size 10400 diff --git a/data/MatPL/AuAg/pwdata/Ag12/train/energies.npy b/data/MatPL/AuAg/pwdata/Ag12/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..400734643dca60a89384387239d43ea67ae8b741 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:541e85d67200874bec05200876edfcea6994b920688781d6314fa1ec8c2a5d10 +size 984 diff --git a/data/MatPL/AuAg/pwdata/Ag12/train/forces.npy b/data/MatPL/AuAg/pwdata/Ag12/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..ac45644f416e61b31ed08eb6c49ed6c3f9664dad --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7d5a4b0a19579de785dd169d151976f68e6e307f5f0950bea4b9edc34d27110 +size 30944 diff --git a/data/MatPL/AuAg/pwdata/Ag12/train/image_type.npy b/data/MatPL/AuAg/pwdata/Ag12/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..ef37614d5597b0bf394e831334727a59d4aaa6b6 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42a41e55a903942517d4b6f4eae4141a3ea9c7b755ef8f3eb0e3009a74e87fa0 +size 224 diff --git a/data/MatPL/AuAg/pwdata/Ag12/train/lattice.npy b/data/MatPL/AuAg/pwdata/Ag12/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..11dfbc9f5b398d9ee06cf25e8f1784c44127c108 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7c42916cb131c9bdec16f97c8af4e51e4da63ae9eb0bff27af00c68a0dc0532d +size 7832 diff --git a/data/MatPL/AuAg/pwdata/Ag12/train/position.npy b/data/MatPL/AuAg/pwdata/Ag12/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..c3179445af5eb983e1894d473fe6548c5e6e0914 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2133610e1cbe2bb35c25a1914b4cbf8ef86dd965d8fe0006c9a465f51566a0ba +size 30944 diff --git a/data/MatPL/AuAg/pwdata/Ag12/train/virials.npy b/data/MatPL/AuAg/pwdata/Ag12/train/virials.npy new file mode 100644 index 0000000000000000000000000000000000000000..4a3b2bdd0b2dcb730658b3c526bc3c4e2b794902 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/train/virials.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e7ce99f65d2c88b1f9a92e8d990276568c24f4e6f158528892b25287daf7d322 +size 7832 diff --git a/data/MatPL/AuAg/pwdata/Ag12/valid/atom_type.npy b/data/MatPL/AuAg/pwdata/Ag12/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..1b073180414a542162f3ba4d53f13031baa819c6 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:59d8586a7bd542864a97c2e4f44a32d3f3986e8c5ee2fa75afaf394b15ee1673 +size 136 diff --git a/data/MatPL/AuAg/pwdata/Ag12/valid/ei.npy b/data/MatPL/AuAg/pwdata/Ag12/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..5ee1468e886e6b04de54bccc1135ea9fcc008bf3 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:709efe448b4ce7e49c03828f5d9d2f7183332d755aae29d18c99863ee202685e +size 10400 diff --git a/data/MatPL/AuAg/pwdata/Ag12/valid/energies.npy b/data/MatPL/AuAg/pwdata/Ag12/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..400734643dca60a89384387239d43ea67ae8b741 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:541e85d67200874bec05200876edfcea6994b920688781d6314fa1ec8c2a5d10 +size 984 diff --git a/data/MatPL/AuAg/pwdata/Ag12/valid/forces.npy b/data/MatPL/AuAg/pwdata/Ag12/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..ac45644f416e61b31ed08eb6c49ed6c3f9664dad --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7d5a4b0a19579de785dd169d151976f68e6e307f5f0950bea4b9edc34d27110 +size 30944 diff --git a/data/MatPL/AuAg/pwdata/Ag12/valid/image_type.npy b/data/MatPL/AuAg/pwdata/Ag12/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..ef37614d5597b0bf394e831334727a59d4aaa6b6 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42a41e55a903942517d4b6f4eae4141a3ea9c7b755ef8f3eb0e3009a74e87fa0 +size 224 diff --git a/data/MatPL/AuAg/pwdata/Ag12/valid/lattice.npy b/data/MatPL/AuAg/pwdata/Ag12/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..11dfbc9f5b398d9ee06cf25e8f1784c44127c108 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7c42916cb131c9bdec16f97c8af4e51e4da63ae9eb0bff27af00c68a0dc0532d +size 7832 diff --git a/data/MatPL/AuAg/pwdata/Ag12/valid/position.npy b/data/MatPL/AuAg/pwdata/Ag12/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..c3179445af5eb983e1894d473fe6548c5e6e0914 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2133610e1cbe2bb35c25a1914b4cbf8ef86dd965d8fe0006c9a465f51566a0ba +size 30944 diff --git a/data/MatPL/AuAg/pwdata/Ag12/valid/virials.npy b/data/MatPL/AuAg/pwdata/Ag12/valid/virials.npy new file mode 100644 index 0000000000000000000000000000000000000000..4a3b2bdd0b2dcb730658b3c526bc3c4e2b794902 --- /dev/null +++ b/data/MatPL/AuAg/pwdata/Ag12/valid/virials.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e7ce99f65d2c88b1f9a92e8d990276568c24f4e6f158528892b25287daf7d322 +size 7832 diff --git a/data/MatPL/Cu/pwdata/0_300_MOVEMENT b/data/MatPL/Cu/pwdata/0_300_MOVEMENT new file mode 100644 index 0000000000000000000000000000000000000000..0b28493d4bd48c9839fd3b05f5424489300623a9 --- /dev/null +++ b/data/MatPL/Cu/pwdata/0_300_MOVEMENT @@ -0,0 +1,38200 @@ + 72 atoms,Iteration (fs) = 0.1000000000E+01, Etot,Ep,Ek (eV) = -0.3576772281E+06 -0.3576828045E+06 0.5576424390E+01, SCF = 6 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1000000000E+01 0.59918E+03 0.30000E+03 0.59918E+03 0.10000E+03 0.59918E+03 + TOTAL MOMENTUM + 0.78114E+00 -0.73795E+00 0.32709E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1230339822E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734547E+03 -0.240455E+00 -0.244180E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.240469E+00 0.734396E+03 -0.246855E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.244205E+00 -0.246843E+00 0.734414E+03 + Pressure Internal(Hartree/bohr^3) + -0.4679719258E-02 0.1531957367E-05 0.1555724326E-05 + 0.1531957367E-05 -0.4678760910E-02 0.1572648837E-05 + 0.1555724326E-05 0.1572648837E-05 -0.4678871683E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999856394198265 0.999921687613475 0.000405401355338 1 1 1 + 29 0.166545846787548 0.167051811406380 0.999631887565762 1 1 1 + 29 0.166291553202716 0.999792871202743 0.250065282276738 1 1 1 + 29 0.000298130580507 0.166394499345114 0.250449766643448 1 1 1 + 29 0.999684975683792 0.000123276525053 0.499337422451292 1 1 1 + 29 0.166406971525725 0.166438367372024 0.499767555581744 1 1 1 + 29 0.166968055986435 0.999832474434765 0.749498151959631 1 1 1 + 29 0.000207911494944 0.166773097742491 0.749466324965966 1 1 1 + 29 0.999854818555392 0.333071412321777 0.000082951490220 1 1 1 + 29 0.166257522256327 0.499640459005700 0.000548120535003 1 1 1 + 29 0.167069409434547 0.333361565527093 0.250570612390929 1 1 1 + 29 0.000210619669296 0.500316288769301 0.250177653305269 1 1 1 + 29 0.000072968595902 0.333422456935899 0.500541678090432 1 1 1 + 29 0.166484858342947 0.499812246265630 0.500390116224444 1 1 1 + 29 0.167030938645299 0.333398460676344 0.749688663010325 1 1 1 + 29 0.999646181691831 0.499590148803284 0.749997527255093 1 1 1 + 29 0.999936993798335 0.667029953049807 0.999699644029196 1 1 1 + 29 0.166440732656651 0.833052803812108 0.999785455932829 1 1 1 + 29 0.166833673295620 0.666605467245600 0.250520450747217 1 1 1 + 29 0.999768974136147 0.833269309218634 0.250297716791816 1 1 1 + 29 0.999829911482869 0.666538528736204 0.500297487634696 1 1 1 + 29 0.167071175216413 0.833421856264082 0.499817004888691 1 1 1 + 29 0.166240677291155 0.666519569963577 0.750449602966164 1 1 1 + 29 0.999890997932620 0.833536839844283 0.749524844901575 1 1 1 + 29 0.333515258520518 0.000402067562682 0.000231756830623 1 1 1 + 29 0.500339330863692 0.166368916556518 0.999341190866405 1 1 1 + 29 0.500310546988598 0.999604492155933 0.249550212625921 1 1 1 + 29 0.332975759699740 0.166864020962816 0.250359559941284 1 1 1 + 29 0.333451996321284 0.999975794879812 0.500079223375524 1 1 1 + 29 0.500400394486216 0.166888002591408 0.499745328507102 1 1 1 + 29 0.500317144613802 0.999767142713669 0.749488660959577 1 1 1 + 29 0.333427895109596 0.166308225553718 0.750226097071422 1 1 1 + 29 0.333019155374904 0.332891683066908 0.000564746036474 1 1 1 + 29 0.500065817792178 0.499828369000635 0.000355420783041 1 1 1 + 29 0.500208145411838 0.333286509323050 0.249422963670075 1 1 1 + 29 0.333268318985743 0.500068190458612 0.250357050543737 1 1 1 + 29 0.333518799316640 0.333686575031745 0.499671731815488 1 1 1 + 29 0.499720152963667 0.499569865954669 0.500480468485185 1 1 1 + 29 0.500258541271696 0.333608732764572 0.750051319414763 1 1 1 + 29 0.333633152211591 0.499899339234648 0.750361131834945 1 1 1 + 29 0.333681295012846 0.666948216848790 0.000545009068222 1 1 1 + 29 0.500188799965288 0.833346419424008 0.000607225439522 1 1 1 + 29 0.499730638278995 0.666763341776738 0.250238899079607 1 1 1 + 29 0.333470861795418 0.833496803325221 0.250599708380464 1 1 1 + 29 0.333598753868842 0.666387873829581 0.500316990399451 1 1 1 + 29 0.499758629991660 0.833615819353541 0.499670550234576 1 1 1 + 29 0.499655981256636 0.666361270615324 0.750471023203003 1 1 1 + 29 0.333676643954000 0.833410493310296 0.750114421869479 1 1 1 + 29 0.666360071403444 0.000079602267232 0.999456285396045 1 1 1 + 29 0.833298441086289 0.166580543355442 0.000400414147688 1 1 1 + 29 0.833193223257076 0.000196615384634 0.249458185583660 1 1 1 + 29 0.666284661728238 0.166693514601535 0.249815366847403 1 1 1 + 29 0.666851333352888 0.000199338316898 0.499781276184370 1 1 1 + 29 0.833268283061289 0.166646007733935 0.500040571672791 1 1 1 + 29 0.832907203110052 0.999633313597982 0.749765840821204 1 1 1 + 29 0.666689814110619 0.167002530757735 0.750480358531343 1 1 1 + 29 0.666949174841950 0.333034631334349 0.000152257327149 1 1 1 + 29 0.833714680935198 0.499896661933871 0.000285505840101 1 1 1 + 29 0.832906038502673 0.333063503954303 0.249619361369600 1 1 1 + 29 0.666407719897799 0.500187643543909 0.249598434803481 1 1 1 + 29 0.666306527844043 0.333594551212766 0.500601227834800 1 1 1 + 29 0.833521233346910 0.499963294127050 0.499780342203519 1 1 1 + 29 0.833604259621750 0.333668887798347 0.750149319712458 1 1 1 + 29 0.666514233359840 0.500252718578534 0.749423546822161 1 1 1 + 29 0.666991650788795 0.666623380446679 0.999542377938585 1 1 1 + 29 0.833417831984195 0.833402310143630 0.000447082790896 1 1 1 + 29 0.833249785996762 0.666992630588954 0.249905227574478 1 1 1 + 29 0.666348724714372 0.833639291529551 0.250328347621919 1 1 1 + 29 0.667054903127988 0.666400119988850 0.499832777213563 1 1 1 + 29 0.833666478585145 0.832936827728205 0.499956368312239 1 1 1 + 29 0.833224147120883 0.666876931594077 0.750355291325307 1 1 1 + 29 0.666738625703919 0.833641114166021 0.750488350140587 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000143605801735 -0.000078312386525 0.000405401355338 1 1 1 + 29 0.166545846787548 0.167051811406380 -0.000368112434238 1 1 1 + 29 0.166291553202716 -0.000207128797257 0.250065282276738 1 1 1 + 29 0.000298130580507 0.166394499345114 0.250449766643448 1 1 1 + 29 -0.000315024316208 0.000123276525052 0.499337422451292 1 1 1 + 29 0.166406971525725 0.166438367372024 0.499767555581744 1 1 1 + 29 0.166968055986435 -0.000167525565235 0.749498151959631 1 1 1 + 29 0.000207911494944 0.166773097742491 0.749466324965966 1 1 1 + 29 -0.000145181444608 0.333071412321777 0.000082951490220 1 1 1 + 29 0.166257522256327 0.499640459005700 0.000548120535003 1 1 1 + 29 0.167069409434547 0.333361565527093 0.250570612390929 1 1 1 + 29 0.000210619669296 0.500316288769301 0.250177653305269 1 1 1 + 29 0.000072968595902 0.333422456935899 0.500541678090432 1 1 1 + 29 0.166484858342947 0.499812246265630 0.500390116224444 1 1 1 + 29 0.167030938645299 0.333398460676344 0.749688663010325 1 1 1 + 29 -0.000353818308170 0.499590148803284 0.749997527255093 1 1 1 + 29 -0.000063006201665 0.667029953049807 -0.000300355970804 1 1 1 + 29 0.166440732656651 0.833052803812108 -0.000214544067171 1 1 1 + 29 0.166833673295620 0.666605467245600 0.250520450747217 1 1 1 + 29 -0.000231025863853 0.833269309218634 0.250297716791816 1 1 1 + 29 -0.000170088517131 0.666538528736204 0.500297487634697 1 1 1 + 29 0.167071175216413 0.833421856264082 0.499817004888691 1 1 1 + 29 0.166240677291155 0.666519569963577 0.750449602966164 1 1 1 + 29 -0.000109002067380 0.833536839844283 0.749524844901574 1 1 1 + 29 0.333515258520518 0.000402067562682 0.000231756830623 1 1 1 + 29 0.500339330863692 0.166368916556518 -0.000658809133595 1 1 1 + 29 0.500310546988598 -0.000395507844067 0.249550212625921 1 1 1 + 29 0.332975759699741 0.166864020962816 0.250359559941284 1 1 1 + 29 0.333451996321284 -0.000024205120188 0.500079223375524 1 1 1 + 29 0.500400394486216 0.166888002591408 0.499745328507102 1 1 1 + 29 0.500317144613802 -0.000232857286331 0.749488660959577 1 1 1 + 29 0.333427895109596 0.166308225553718 0.750226097071422 1 1 1 + 29 0.333019155374904 0.332891683066908 0.000564746036474 1 1 1 + 29 0.500065817792178 0.499828369000635 0.000355420783041 1 1 1 + 29 0.500208145411838 0.333286509323050 0.249422963670075 1 1 1 + 29 0.333268318985743 0.500068190458612 0.250357050543737 1 1 1 + 29 0.333518799316640 0.333686575031745 0.499671731815488 1 1 1 + 29 0.499720152963667 0.499569865954669 0.500480468485185 1 1 1 + 29 0.500258541271696 0.333608732764572 0.750051319414763 1 1 1 + 29 0.333633152211591 0.499899339234649 0.750361131834945 1 1 1 + 29 0.333681295012846 0.666948216848790 0.000545009068222 1 1 1 + 29 0.500188799965288 0.833346419424008 0.000607225439522 1 1 1 + 29 0.499730638278995 0.666763341776738 0.250238899079607 1 1 1 + 29 0.333470861795418 0.833496803325221 0.250599708380464 1 1 1 + 29 0.333598753868842 0.666387873829581 0.500316990399451 1 1 1 + 29 0.499758629991660 0.833615819353542 0.499670550234576 1 1 1 + 29 0.499655981256636 0.666361270615324 0.750471023203003 1 1 1 + 29 0.333676643953999 0.833410493310296 0.750114421869479 1 1 1 + 29 0.666360071403444 0.000079602267232 -0.000543714603955 1 1 1 + 29 0.833298441086289 0.166580543355442 0.000400414147688 1 1 1 + 29 0.833193223257076 0.000196615384635 0.249458185583660 1 1 1 + 29 0.666284661728238 0.166693514601535 0.249815366847403 1 1 1 + 29 0.666851333352888 0.000199338316898 0.499781276184370 1 1 1 + 29 0.833268283061289 0.166646007733935 0.500040571672791 1 1 1 + 29 0.832907203110051 -0.000366686402018 0.749765840821204 1 1 1 + 29 0.666689814110619 0.167002530757734 0.750480358531343 1 1 1 + 29 0.666949174841951 0.333034631334349 0.000152257327149 1 1 1 + 29 0.833714680935198 0.499896661933871 0.000285505840101 1 1 1 + 29 0.832906038502673 0.333063503954303 0.249619361369600 1 1 1 + 29 0.666407719897799 0.500187643543909 0.249598434803481 1 1 1 + 29 0.666306527844043 0.333594551212766 0.500601227834800 1 1 1 + 29 0.833521233346911 0.499963294127050 0.499780342203519 1 1 1 + 29 0.833604259621750 0.333668887798347 0.750149319712458 1 1 1 + 29 0.666514233359840 0.500252718578534 0.749423546822161 1 1 1 + 29 0.666991650788795 0.666623380446679 -0.000457622061415 1 1 1 + 29 0.833417831984195 0.833402310143630 0.000447082790896 1 1 1 + 29 0.833249785996762 0.666992630588955 0.249905227574478 1 1 1 + 29 0.666348724714372 0.833639291529552 0.250328347621919 1 1 1 + 29 0.667054903127988 0.666400119988850 0.499832777213563 1 1 1 + 29 0.833666478585145 0.832936827728205 0.499956368312239 1 1 1 + 29 0.833224147120882 0.666876931594077 0.750355291325307 1 1 1 + 29 0.666738625703919 0.833641114166021 0.750488350140587 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.018471657903432 -0.012960423864921 0.049977022608987 + 29 0.003785150242277 0.040763960980870 -0.019945228833051 + 29 -0.044442268175224 -0.007492002980680 0.020465254487626 + 29 0.026974056114643 -0.049315283489879 0.024436072495376 + 29 -0.009773549300369 0.024283891518771 -0.043670760410091 + 29 -0.042308308073753 -0.021655852319463 -0.024180807182066 + 29 0.031077445310042 -0.009120931779607 -0.032389549262078 + 29 0.029429025554305 0.029741533538547 -0.031506958151455 + 29 -0.020400029729028 0.002784530164484 -0.017564090966719 + 29 -0.038915413859288 -0.030827631076988 0.028429505912919 + 29 0.054659734432207 0.004245652105544 0.009837995168460 + 29 0.024587564650311 0.033893038833165 0.001147083688062 + 29 0.013571127715042 0.017361480723275 0.057076992474799 + 29 -0.022543948159481 -0.027365714375262 -0.001295562377027 + 29 0.008006507777903 0.010737861162336 -0.013227234358049 + 29 -0.030495470476601 -0.039430727021714 -0.017707758032084 + 29 0.000688855765167 0.024359890567347 -0.023221396127070 + 29 -0.034288834642490 -0.029560973520101 -0.019600044040718 + 29 0.007227653974279 -0.015294788841982 0.017241293176751 + 29 -0.027271145865979 0.011248160127066 0.005353251563155 + 29 -0.022882810621300 -0.010992735421549 0.003021354859704 + 29 0.029976685696077 0.026063050098044 -0.021900289255757 + 29 -0.048283384247833 0.000565281637497 0.019478805523320 + 29 -0.011312646032807 -0.003292195960152 -0.011574899163943 + 29 0.026322390181067 0.040731001094694 -0.000355622104679 + 29 0.041222621186864 -0.032151034904258 -0.035233670784827 + 29 0.037169588376404 -0.065057470341802 -0.027944571825454 + 29 -0.044674575940602 0.036498439523162 0.010112760706909 + 29 -0.003342203144935 -0.027812497530044 0.019914727020023 + 29 0.040760166986487 0.011592811457977 -0.013438100035101 + 29 0.018461650053306 -0.020851145875258 -0.011090403655241 + 29 -0.009292458396816 -0.042699644993778 0.038640435796310 + 29 -0.036497858443339 -0.026365134462122 0.033526181682698 + 29 0.004640916180041 -0.006185134723593 0.011769065739854 + 29 0.020117795385691 0.005570128049213 -0.017465783862454 + 29 -0.004965978302049 0.004641411858292 0.022033930718723 + 29 0.005354272132084 0.053781280229922 -0.033418712154439 + 29 -0.030918407343305 -0.046920176028687 0.044437822804580 + 29 0.038880214455528 0.037602053321504 -0.029956848130640 + 29 0.048007096123019 -0.004216995630591 -0.024322990231034 + 29 0.050770497885867 0.024224316676031 0.016982708219107 + 29 0.012837937398813 0.010280569574841 0.037644883894329 + 29 -0.040312499739394 0.011555988282471 -0.004898289913475 + 29 0.027144610961578 0.005556703591356 0.039230146911986 + 29 0.033983105894168 -0.017084860795584 -0.010859931101581 + 29 -0.044665341789431 0.047200788035031 -0.039435927583489 + 29 -0.050961108924759 -0.045068081534034 0.024798879312411 + 29 0.023506694491619 0.017095011408380 -0.011798075283820 + 29 -0.039393675004868 0.005422867050941 -0.029508022695967 + 29 -0.012350710930285 0.006404307924606 0.039956375341697 + 29 0.016976256412892 0.015361767870504 -0.028871489306338 + 29 -0.028275687637260 0.006043997466127 -0.010150611503012 + 29 -0.002862647635594 0.013867677760617 -0.008813282800661 + 29 0.016681409418869 -0.026441608177025 0.001230336428358 + 29 -0.038858801659295 -0.043734894953103 -0.014540800221050 + 29 -0.022412693389067 0.016610557331000 0.035726471550461 + 29 0.009225116895470 -0.039103165911330 0.026780855329852 + 29 0.035842830241494 -0.016660619181871 0.007199844528084 + 29 -0.036239558385861 -0.017057950459418 -0.048457102333661 + 29 -0.024131810727177 0.012719331484594 -0.024576631891079 + 29 -0.050204717039755 0.017123212680713 0.043850788313680 + 29 0.025176325759874 0.002158723963184 0.010651355113499 + 29 0.040401622137042 0.036510723122221 0.003429234505807 + 29 -0.032932212735756 0.018564507794465 -0.049229903055020 + 29 0.027647103603906 -0.010375891235396 -0.035084341057268 + 29 0.021256738270810 -0.006415645870420 0.017265889508149 + 29 0.000768277600641 0.027333985476928 0.005183698995362 + 29 -0.043745452851259 0.035178847449491 0.012513214518150 + 29 0.051724960335473 -0.037203011603299 -0.016421641447038 + 29 0.050653710103258 -0.034772794859077 0.005335094142859 + 29 -0.011000331793801 0.017275684602558 0.012536074078033 + 29 0.018014529539251 0.052305789270276 0.046760600498551 + Velocity (bohr/fs) + 29 -0.002945516815701 -0.001605861071812 0.005541309878130 + 29 -0.002480924439616 0.007901011678026 -0.005035267751374 + 29 -0.007694546107722 -0.004251192430061 0.000890542471171 + 29 0.006116625873071 -0.005580405917787 0.006152174570940 + 29 -0.006465914823333 0.002527331454743 -0.009062027460255 + 29 -0.005325362531752 -0.004683781863551 -0.003177855154324 + 29 0.006182937728042 -0.003437921008957 -0.006863839680200 + 29 0.004264113719198 0.002180718473165 -0.007299562846477 + 29 -0.002977587451170 -0.005377527891591 0.001137825991187 + 29 -0.008393980054594 -0.007376803041714 0.007497711063111 + 29 0.008260298270413 0.000578985996741 0.007808210509947 + 29 0.004320405975576 0.006488413244001 0.002431267290400 + 29 0.001496067679699 0.001827179413924 0.007405427401040 + 29 -0.003729214336744 -0.003850579366533 0.005339467417490 + 29 0.007477202159411 0.001335496527068 -0.004259180843537 + 29 -0.007259366350668 -0.008408416146629 -0.000031302523299 + 29 -0.001293589697561 0.007454622181341 -0.004107456572469 + 29 -0.004633411189020 -0.005754912378976 -0.002933521198320 + 29 0.003427539074676 -0.001254204184825 0.007120616746404 + 29 -0.004738951587431 -0.001316001894613 0.004073899177597 + 29 -0.003488563005847 -0.002629040872034 0.004071097387084 + 29 0.008300090151695 0.001813599514588 -0.002501399983084 + 29 -0.008738456155057 -0.003019914671228 0.006150645608052 + 29 -0.002236143733297 0.004178375560340 -0.006501495897609 + 29 0.003731071425447 0.008248434865201 0.003171964650252 + 29 0.006960406240565 -0.006108072274788 -0.009011661889197 + 29 0.006370066830601 -0.008110276631027 -0.006151954956187 + 29 -0.007334427411838 0.004046364648648 0.004919625626540 + 29 0.002436580822523 -0.000492930873741 0.001081424722500 + 29 0.008214083123415 0.004542270469644 -0.003483604683905 + 29 0.006508197216047 -0.004777470958891 -0.006996792831863 + 29 0.001942646709098 -0.007352519743404 0.003088908478867 + 29 -0.006444705479055 -0.009063112130381 0.007724522919444 + 29 0.001350545841913 -0.003522625028516 0.004862737886129 + 29 0.004270251758114 -0.000962076379785 -0.007895036713362 + 29 -0.001334004820342 0.001399255616694 0.004883570786212 + 29 0.003806770646722 0.007244188133456 -0.004488010981802 + 29 -0.005740706515042 -0.008823740050631 0.006569502328412 + 29 0.005302165880574 0.005648440195884 0.000706675081112 + 29 0.006148268446870 -0.002065918272174 0.004946079450512 + 29 0.007136223499756 0.005776631735167 0.007456768524802 + 29 0.003874142256333 0.000267177066921 0.008305321577180 + 29 -0.005524099681835 0.001983041556663 0.003270367940399 + 29 0.002819507336945 0.003355173134665 0.008202212771520 + 29 0.005444096842931 -0.005721048865244 0.004340011229776 + 29 -0.004948817096321 0.005792547822934 -0.004503319303393 + 29 -0.007055249323173 -0.006263187110984 0.006443048017821 + 29 0.007044650579391 0.001581609430985 0.001567714561230 + 29 -0.006288620498682 0.001633423146866 -0.007437255058512 + 29 -0.000714551299758 -0.001768994219463 0.005474490623949 + 29 -0.002878836520173 0.004034227456809 -0.007411339675208 + 29 -0.007838344502896 0.000550309731865 -0.002525504501689 + 29 0.003791540228863 0.004090342460816 -0.002992274360898 + 29 -0.001337847948032 -0.000420325813519 0.000555103099055 + 29 -0.008742699772187 -0.007521643539235 -0.003202707021169 + 29 0.000478422708098 0.006892765784074 0.006569247220029 + 29 0.005798450772885 -0.006126616761082 0.002080010595237 + 29 0.007823764049101 -0.002119096925343 0.003906510450016 + 29 -0.008766984439056 -0.005537036680960 -0.005202615699331 + 29 -0.005312606434282 0.003850418426483 -0.005492450757966 + 29 -0.007386296305173 0.005360236860049 0.008222345717136 + 29 0.003853896521821 -0.000753865861938 -0.003007849652534 + 29 0.005556206815047 0.006883554353990 0.002043155373532 + 29 -0.003124667232223 0.005185543000043 -0.007882498471160 + 29 0.006667821245418 -0.000887159369275 -0.006258159220145 + 29 0.001731672268939 0.001416985379648 0.006116470987543 + 29 -0.001715301961847 0.006687981052481 -0.001297835747772 + 29 -0.006520938940241 0.006276146455144 0.004492097372342 + 29 0.007962910919592 -0.005466754132281 -0.002286319830817 + 29 0.006832065213429 -0.008135104990689 -0.000597925548376 + 29 -0.002239968953201 0.004314172255911 0.004860856039672 + 29 0.001474704390821 0.006311107322798 0.006677040478777 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459009E+06 + 29 0.1661493442E+03 -0.1678390335E+04 0.1899889379E+02 + 29 0.1661535578E+03 -0.1678424867E+04 0.1899902123E+02 + 29 0.1661553266E+03 -0.1678518187E+04 0.1900011310E+02 + 29 0.1661539446E+03 -0.1678406711E+04 0.1899981071E+02 + 29 0.1661567105E+03 -0.1678484074E+04 0.1900037898E+02 + 29 0.1661577874E+03 -0.1678567151E+04 0.1900083121E+02 + 29 0.1661517821E+03 -0.1678460839E+04 0.1899885255E+02 + 29 0.1661492906E+03 -0.1678343291E+04 0.1899841620E+02 + 29 0.1661531802E+03 -0.1678423215E+04 0.1899941014E+02 + 29 0.1661500543E+03 -0.1678452653E+04 0.1899877062E+02 + 29 0.1661578782E+03 -0.1678521436E+04 0.1900066294E+02 + 29 0.1661510248E+03 -0.1678387883E+04 0.1899912833E+02 + 29 0.1661546247E+03 -0.1678462220E+04 0.1900018168E+02 + 29 0.1661572322E+03 -0.1678587512E+04 0.1900099360E+02 + 29 0.1661559401E+03 -0.1678512405E+04 0.1900000402E+02 + 29 0.1661558933E+03 -0.1678428482E+04 0.1899990377E+02 + 29 0.1661540481E+03 -0.1678444769E+04 0.1899957735E+02 + 29 0.1661513603E+03 -0.1678537586E+04 0.1899923363E+02 + 29 0.1661531290E+03 -0.1678513980E+04 0.1899968232E+02 + 29 0.1661574538E+03 -0.1678538104E+04 0.1900086560E+02 + 29 0.1661566253E+03 -0.1678567319E+04 0.1900079118E+02 + 29 0.1661538729E+03 -0.1678510953E+04 0.1899977617E+02 + 29 0.1661514952E+03 -0.1678585062E+04 0.1899940985E+02 + 29 0.1661515030E+03 -0.1678365898E+04 0.1899905260E+02 + 29 0.1661494664E+03 -0.1678407646E+04 0.1899869384E+02 + 29 0.1661541580E+03 -0.1678415272E+04 0.1900026495E+02 + 29 0.1661567625E+03 -0.1678483132E+04 0.1900100859E+02 + 29 0.1661510040E+03 -0.1678418156E+04 0.1899946361E+02 + 29 0.1661571963E+03 -0.1678573762E+04 0.1900088221E+02 + 29 0.1661501913E+03 -0.1678428114E+04 0.1899976108E+02 + 29 0.1661570828E+03 -0.1678506294E+04 0.1900065439E+02 + 29 0.1661495883E+03 -0.1678391057E+04 0.1899893036E+02 + 29 0.1661521519E+03 -0.1678411989E+04 0.1899939668E+02 + 29 0.1661531298E+03 -0.1678451679E+04 0.1899979283E+02 + 29 0.1661554190E+03 -0.1678490695E+04 0.1900068256E+02 + 29 0.1661572661E+03 -0.1678550962E+04 0.1900074392E+02 + 29 0.1661569464E+03 -0.1678560425E+04 0.1900089328E+02 + 29 0.1661582609E+03 -0.1678450687E+04 0.1900042268E+02 + 29 0.1661559363E+03 -0.1678493232E+04 0.1900059179E+02 + 29 0.1661511387E+03 -0.1678378520E+04 0.1899899923E+02 + 29 0.1661513755E+03 -0.1678425871E+04 0.1899875165E+02 + 29 0.1661564312E+03 -0.1678472122E+04 0.1900037833E+02 + 29 0.1661549427E+03 -0.1678506084E+04 0.1900025938E+02 + 29 0.1661561851E+03 -0.1678485776E+04 0.1900025733E+02 + 29 0.1661554185E+03 -0.1678519657E+04 0.1900009428E+02 + 29 0.1661541804E+03 -0.1678459050E+04 0.1900008929E+02 + 29 0.1661502955E+03 -0.1678360359E+04 0.1899883153E+02 + 29 0.1661509404E+03 -0.1678385918E+04 0.1899857990E+02 + 29 0.1661604114E+03 -0.1678580355E+04 0.1900213218E+02 + 29 0.1661546000E+03 -0.1678482318E+04 0.1900038214E+02 + 29 0.1661570078E+03 -0.1678552768E+04 0.1900132509E+02 + 29 0.1661585883E+03 -0.1678539907E+04 0.1900141194E+02 + 29 0.1661566837E+03 -0.1678593486E+04 0.1900129002E+02 + 29 0.1661513551E+03 -0.1678458086E+04 0.1899988242E+02 + 29 0.1661500641E+03 -0.1678374899E+04 0.1899938865E+02 + 29 0.1661564362E+03 -0.1678500984E+04 0.1900084596E+02 + 29 0.1661575419E+03 -0.1678523414E+04 0.1900094316E+02 + 29 0.1661517714E+03 -0.1678402541E+04 0.1899952777E+02 + 29 0.1661492068E+03 -0.1678337014E+04 0.1899875385E+02 + 29 0.1661503140E+03 -0.1678368597E+04 0.1899915420E+02 + 29 0.1661536656E+03 -0.1678414387E+04 0.1899988293E+02 + 29 0.1661536781E+03 -0.1678446912E+04 0.1899986444E+02 + 29 0.1661549509E+03 -0.1678456435E+04 0.1900015751E+02 + 29 0.1661544600E+03 -0.1678439583E+04 0.1899975760E+02 + 29 0.1661531683E+03 -0.1678482640E+04 0.1899988639E+02 + 29 0.1661590494E+03 -0.1678599588E+04 0.1900150266E+02 + 29 0.1661561356E+03 -0.1678508326E+04 0.1900069984E+02 + 29 0.1661542479E+03 -0.1678478760E+04 0.1900061451E+02 + 29 0.1661488236E+03 -0.1678402367E+04 0.1899902703E+02 + 29 0.1661558053E+03 -0.1678492126E+04 0.1900075025E+02 + 29 0.1661577352E+03 -0.1678554251E+04 0.1900075575E+02 + 29 0.1661520810E+03 -0.1678443424E+04 0.1899984367E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2000000000E+01, Etot,Ep,Ek (eV) = -0.3576773629E+06 -0.3576827850E+06 0.5422068893E+01, SCF = 4 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2000000000E+01 0.58260E+03 0.30000E+03 0.59089E+03 0.10000E+03 0.11818E+04 + TOTAL MOMENTUM + 0.77192E+00 -0.72890E+00 0.32318E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2392474976E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733467E+03 -0.250831E+00 -0.234147E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.250814E+00 0.733428E+03 -0.242704E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.234152E+00 -0.242715E+00 0.733435E+03 + Pressure Internal(Hartree/bohr^3) + -0.4672839059E-02 0.1597965426E-05 0.1491744144E-05 + 0.1597965426E-05 -0.4672590095E-02 0.1546277052E-05 + 0.1491744144E-05 0.1546277052E-05 -0.4672635574E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999713929187363 0.999844037562662 0.000807264286251 1 1 1 + 29 0.166425717416006 0.167434018874715 0.999266456502742 1 1 1 + 29 0.165919366551048 0.999587120987848 0.250129735233758 1 1 1 + 29 0.000594051313773 0.166124693439335 0.250896255745145 1 1 1 + 29 0.999372025480183 0.000245456335271 0.498679833597005 1 1 1 + 29 0.166149463445166 0.166211774243104 0.499537046469267 1 1 1 + 29 0.167267158238095 0.999666106521079 0.749000068077361 1 1 1 + 29 0.000414133937490 0.166878459688322 0.748936591434010 1 1 1 + 29 0.999710814463080 0.332811063772111 0.000165759776453 1 1 1 + 29 0.165851436999093 0.499283559330044 0.001092275022151 1 1 1 + 29 0.167468913059296 0.333389564889279 0.251137508932516 1 1 1 + 29 0.000419601083846 0.500630159583386 0.250354189766867 1 1 1 + 29 0.000145299220364 0.333510790374491 0.501078831033954 1 1 1 + 29 0.166304482560590 0.499626028830446 0.500777859648447 1 1 1 + 29 0.167392858174920 0.333463037762028 0.749379517720667 1 1 1 + 29 0.999294964869969 0.499183368287957 0.749995439813025 1 1 1 + 29 0.999874365593831 0.667390665190435 0.999401621083966 1 1 1 + 29 0.166216666280969 0.832774411906331 0.999572641316143 1 1 1 + 29 0.166999551844641 0.666544857411506 0.251037339495872 1 1 1 + 29 0.999539749450949 0.833205522237366 0.250593490236820 1 1 1 + 29 0.999661188132181 0.666411332236482 0.500593082068811 1 1 1 + 29 0.167472777676790 0.833509471484434 0.499635593223194 1 1 1 + 29 0.165817981220648 0.666373370278574 0.750896033004103 1 1 1 + 29 0.999782824035650 0.833739140315896 0.749052854729157 1 1 1 + 29 0.333695697801264 0.000801094209443 0.000462095395442 1 1 1 + 29 0.500675999898867 0.166073446085137 0.998687170910324 1 1 1 + 29 0.500618665690540 0.999212323822365 0.249103776248581 1 1 1 + 29 0.332621008216148 0.167059652650680 0.250716696621805 1 1 1 + 29 0.333569975898488 0.999952126182111 0.500157543175881 1 1 1 + 29 0.500797757942395 0.167107815397689 0.499492504532216 1 1 1 + 29 0.500632081017658 0.999536008420568 0.748980699311953 1 1 1 + 29 0.333522004645205 0.165952584409274 0.750449995678518 1 1 1 + 29 0.332707418680680 0.332453117053690 0.001125317229741 1 1 1 + 29 0.500131166029826 0.499657880002873 0.000708409151484 1 1 1 + 29 0.500414730068454 0.333239895750055 0.248849842128033 1 1 1 + 29 0.333203773779653 0.500135896759856 0.250711444111914 1 1 1 + 29 0.333703049766675 0.334036894343139 0.499346181487483 1 1 1 + 29 0.499442458257540 0.499143031717446 0.500957052524548 1 1 1 + 29 0.500514950345593 0.333881914101019 0.750102949224554 1 1 1 + 29 0.333930457797384 0.499799356460702 0.750720550444782 1 1 1 + 29 0.334026408736561 0.667227697493908 0.001086310466894 1 1 1 + 29 0.500376259615166 0.833359281771062 0.001209928634663 1 1 1 + 29 0.499463495276398 0.666859261157238 0.250476430897973 1 1 1 + 29 0.333607166010110 0.833659190276018 0.251194907627313 1 1 1 + 29 0.333862068120604 0.666111034090301 0.500632257741361 1 1 1 + 29 0.499519367154588 0.833895909942345 0.499343951353892 1 1 1 + 29 0.499314788869484 0.666058381215365 0.750938630517653 1 1 1 + 29 0.334017515105533 0.833486940432707 0.750228386429229 1 1 1 + 29 0.666055911105587 0.000158639286835 0.998916532276931 1 1 1 + 29 0.833263935572341 0.166494860615439 0.000797529981778 1 1 1 + 29 0.833053738560909 0.000391807210463 0.248920307659262 1 1 1 + 29 0.665905400742554 0.166720113162826 0.249632081649679 1 1 1 + 29 0.667034903911016 0.000397257141936 0.499564082089011 1 1 1 + 29 0.833203400532196 0.166625844307269 0.500080868046890 1 1 1 + 29 0.832484235743354 0.999269492311785 0.749533426021216 1 1 1 + 29 0.666713131440910 0.167336097273764 0.750957015360071 1 1 1 + 29 0.667229816575293 0.332738311696655 0.000303018294499 1 1 1 + 29 0.834093183192786 0.499794191709835 0.000569104857790 1 1 1 + 29 0.832481877198209 0.332795572158295 0.249242077064534 1 1 1 + 29 0.666150702326964 0.500373955538935 0.249199853565599 1 1 1 + 29 0.665949304004143 0.333853923575876 0.501197840617586 1 1 1 + 29 0.833707626667175 0.499926783979438 0.499561813062921 1 1 1 + 29 0.833872956325572 0.334001869318733 0.750297649184144 1 1 1 + 29 0.666363196630917 0.500503623843558 0.748851668713329 1 1 1 + 29 0.667314250490670 0.666580505080566 0.999088304291367 1 1 1 + 29 0.833501514648603 0.833470952020793 0.000891054406761 1 1 1 + 29 0.833166741913957 0.667316208426323 0.249810929821353 1 1 1 + 29 0.666033348163487 0.833942877405905 0.250654413822509 1 1 1 + 29 0.667440030575698 0.666135731386382 0.499666926342876 1 1 1 + 29 0.833996868654604 0.832543245806366 0.499912893530292 1 1 1 + 29 0.833115785860411 0.667085662327295 0.750708135001964 1 1 1 + 29 0.666809891068651 0.833946272831716 0.750972718803842 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000286070812637 -0.000155962437338 0.000807264286251 1 1 1 + 29 0.166425717416006 0.167434018874715 -0.000733543497258 1 1 1 + 29 0.165919366551048 -0.000412879012152 0.250129735233758 1 1 1 + 29 0.000594051313773 0.166124693439335 0.250896255745145 1 1 1 + 29 -0.000627974519817 0.000245456335271 0.498679833597005 1 1 1 + 29 0.166149463445166 0.166211774243104 0.499537046469267 1 1 1 + 29 0.167267158238095 -0.000333893478921 0.749000068077361 1 1 1 + 29 0.000414133937490 0.166878459688322 0.748936591434010 1 1 1 + 29 -0.000289185536920 0.332811063772111 0.000165759776453 1 1 1 + 29 0.165851436999093 0.499283559330044 0.001092275022151 1 1 1 + 29 0.167468913059296 0.333389564889279 0.251137508932516 1 1 1 + 29 0.000419601083846 0.500630159583386 0.250354189766867 1 1 1 + 29 0.000145299220364 0.333510790374491 0.501078831033954 1 1 1 + 29 0.166304482560590 0.499626028830446 0.500777859648447 1 1 1 + 29 0.167392858174919 0.333463037762028 0.749379517720667 1 1 1 + 29 -0.000705035130031 0.499183368287957 0.749995439813025 1 1 1 + 29 -0.000125634406169 0.667390665190435 -0.000598378916034 1 1 1 + 29 0.166216666280969 0.832774411906331 -0.000427358683858 1 1 1 + 29 0.166999551844641 0.666544857411506 0.251037339495873 1 1 1 + 29 -0.000460250549051 0.833205522237366 0.250593490236820 1 1 1 + 29 -0.000338811867819 0.666411332236482 0.500593082068811 1 1 1 + 29 0.167472777676790 0.833509471484434 0.499635593223194 1 1 1 + 29 0.165817981220647 0.666373370278574 0.750896033004103 1 1 1 + 29 -0.000217175964350 0.833739140315896 0.749052854729157 1 1 1 + 29 0.333695697801264 0.000801094209443 0.000462095395442 1 1 1 + 29 0.500675999898867 0.166073446085138 -0.001312829089676 1 1 1 + 29 0.500618665690540 -0.000787676177635 0.249103776248581 1 1 1 + 29 0.332621008216148 0.167059652650680 0.250716696621805 1 1 1 + 29 0.333569975898488 -0.000047873817889 0.500157543175881 1 1 1 + 29 0.500797757942396 0.167107815397689 0.499492504532217 1 1 1 + 29 0.500632081017658 -0.000463991579432 0.748980699311953 1 1 1 + 29 0.333522004645205 0.165952584409274 0.750449995678518 1 1 1 + 29 0.332707418680680 0.332453117053690 0.001125317229741 1 1 1 + 29 0.500131166029826 0.499657880002873 0.000708409151483 1 1 1 + 29 0.500414730068454 0.333239895750055 0.248849842128033 1 1 1 + 29 0.333203773779653 0.500135896759856 0.250711444111914 1 1 1 + 29 0.333703049766675 0.334036894343139 0.499346181487483 1 1 1 + 29 0.499442458257540 0.499143031717446 0.500957052524549 1 1 1 + 29 0.500514950345592 0.333881914101019 0.750102949224554 1 1 1 + 29 0.333930457797384 0.499799356460702 0.750720550444781 1 1 1 + 29 0.334026408736561 0.667227697493908 0.001086310466894 1 1 1 + 29 0.500376259615166 0.833359281771062 0.001209928634663 1 1 1 + 29 0.499463495276398 0.666859261157238 0.250476430897973 1 1 1 + 29 0.333607166010110 0.833659190276018 0.251194907627313 1 1 1 + 29 0.333862068120604 0.666111034090301 0.500632257741361 1 1 1 + 29 0.499519367154588 0.833895909942345 0.499343951353891 1 1 1 + 29 0.499314788869485 0.666058381215365 0.750938630517653 1 1 1 + 29 0.334017515105533 0.833486940432707 0.750228386429229 1 1 1 + 29 0.666055911105587 0.000158639286835 -0.001083467723069 1 1 1 + 29 0.833263935572341 0.166494860615439 0.000797529981778 1 1 1 + 29 0.833053738560909 0.000391807210463 0.248920307659262 1 1 1 + 29 0.665905400742554 0.166720113162826 0.249632081649679 1 1 1 + 29 0.667034903911016 0.000397257141936 0.499564082089011 1 1 1 + 29 0.833203400532196 0.166625844307269 0.500080868046890 1 1 1 + 29 0.832484235743354 -0.000730507688215 0.749533426021216 1 1 1 + 29 0.666713131440910 0.167336097273764 0.750957015360071 1 1 1 + 29 0.667229816575293 0.332738311696655 0.000303018294499 1 1 1 + 29 0.834093183192786 0.499794191709836 0.000569104857790 1 1 1 + 29 0.832481877198209 0.332795572158295 0.249242077064534 1 1 1 + 29 0.666150702326964 0.500373955538935 0.249199853565599 1 1 1 + 29 0.665949304004143 0.333853923575876 0.501197840617586 1 1 1 + 29 0.833707626667175 0.499926783979438 0.499561813062921 1 1 1 + 29 0.833872956325573 0.334001869318733 0.750297649184144 1 1 1 + 29 0.666363196630917 0.500503623843558 0.748851668713329 1 1 1 + 29 0.667314250490670 0.666580505080567 -0.000911695708633 1 1 1 + 29 0.833501514648603 0.833470952020794 0.000891054406761 1 1 1 + 29 0.833166741913957 0.667316208426323 0.249810929821353 1 1 1 + 29 0.666033348163487 0.833942877405905 0.250654413822509 1 1 1 + 29 0.667440030575698 0.666135731386382 0.499666926342876 1 1 1 + 29 0.833996868654604 0.832543245806366 0.499912893530292 1 1 1 + 29 0.833115785860411 0.667085662327295 0.750708135001964 1 1 1 + 29 0.666809891068651 0.833946272831715 0.750972718803841 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.032745471844462 -0.021585509728783 0.087751847490028 + 29 0.015887929185859 0.070155223669343 -0.028352232938592 + 29 -0.069255336163997 -0.005581672405312 0.038734767940571 + 29 0.041411931913400 -0.083225159625912 0.038003458286949 + 29 -0.006758439512515 0.042699264862884 -0.069647522140219 + 29 -0.068389446485608 -0.027525874833233 -0.042046706011067 + 29 0.052482521455481 -0.010972248007314 -0.051766019604485 + 29 0.048570943117334 0.056867788401313 -0.047959766742300 + 29 -0.034221514379471 0.010526967387309 -0.036536699371414 + 29 -0.055387568808775 -0.046391577398145 0.042095325011609 + 29 0.095088173771554 0.003952264235595 0.004482162676304 + 29 0.040121494257321 0.053678178766314 -0.002168322730666 + 29 0.023676079964161 0.025755388102461 0.096840815130715 + 29 -0.032073817911654 -0.046920497111982 -0.013363637034642 + 29 0.004099320815595 0.015907534164527 -0.018972831616049 + 29 -0.047023549471367 -0.061107063927532 -0.035440150955962 + 29 0.002633942753313 0.038309543941172 -0.037975693336310 + 29 -0.054690397379778 -0.051544953619661 -0.031615460772511 + 29 0.010671113718401 -0.025124452939267 0.021056692132111 + 29 -0.045304294516408 0.021958273296357 0.003760693170170 + 29 -0.038710150613043 -0.011580787699635 -0.001873234744995 + 29 0.046080998459196 0.043543029527412 -0.039394688033794 + 29 -0.075526874074422 0.008486502042924 0.026677231207147 + 29 -0.019867823077854 -0.017834356846752 -0.011485034139794 + 29 0.041989760549191 0.064963511653183 -0.005759595494962 + 29 0.067996567330991 -0.047061678483698 -0.050261808819459 + 29 0.061239366207948 -0.111234427318811 -0.044177903974924 + 29 -0.074047524956817 0.066414788299960 0.009210866503591 + 29 -0.014853696803718 -0.052583228374648 0.035685257930910 + 29 0.063923437996452 0.019160182377046 -0.020106760509892 + 29 0.025334401844329 -0.031095481567623 -0.007511585893323 + 29 -0.022457709854624 -0.065463719209892 0.068040507434683 + 29 -0.062037555077362 -0.040269098158895 0.052462501862888 + 29 0.007734167099858 -0.006426170292176 0.013648153808070 + 29 0.030795438987731 0.009095069906830 -0.018532240195781 + 29 -0.010450217854063 0.005725724933804 0.035027075718237 + 29 -0.000444223060543 0.086291989152495 -0.056945811248303 + 29 -0.049086095378338 -0.075778106381534 0.073577520154815 + 29 0.065672936847661 0.058888491346787 -0.060488112457617 + 29 0.079391609457410 -0.004319704641394 -0.058043894652455 + 29 0.081852481629456 0.039567802342091 0.020140063493333 + 29 0.019784231620816 0.016415012101596 0.059507385087601 + 29 -0.067282155426649 0.023003175824572 -0.016285777874326 + 29 0.045549543069667 0.001680680438153 0.061874592403714 + 29 0.051529726487751 -0.019083523449628 -0.030209727635032 + 29 -0.076359957999298 0.075263380778809 -0.068568684971448 + 29 -0.083916352042976 -0.071520490339570 0.034824540693501 + 29 0.030742489868212 0.027439990851744 -0.026841663109353 + 29 -0.059906066294992 0.008840192281976 -0.042199019017412 + 29 -0.028002017424552 0.018742668292906 0.067180591731359 + 29 0.034228515157090 0.021343549030649 -0.042705247652538 + 29 -0.037249552923663 0.012543769289495 -0.014971851247355 + 29 -0.007147848304982 0.019823253433365 -0.010924215661249 + 29 0.030775995379387 -0.047030578050903 -0.000256167297729 + 29 -0.064691164940940 -0.071149108522034 -0.021024671321353 + 29 -0.042417958470289 0.021252048528650 0.058866418087353 + 29 0.011552118221755 -0.070100550923490 0.046719497304176 + 29 0.049594126246092 -0.028233417970645 0.005198605186900 + 29 -0.057759529403712 -0.026636124906320 -0.084419469815494 + 29 -0.034915892692225 0.017170928715901 -0.036101523688302 + 29 -0.080890948728548 0.018340482508656 0.068872422977710 + 29 0.037733716540530 0.006586190577105 0.026792996347097 + 29 0.064953697214352 0.056127033381507 0.003928938105602 + 29 -0.054958250104746 0.025008404233141 -0.080445071178734 + 29 0.046103561013111 -0.013393503543792 -0.056252495104983 + 29 0.033890057473034 -0.018717347522942 0.023187649328719 + 29 0.001762664405286 0.045116747916930 0.012244703964803 + 29 -0.071017253056394 0.055285448757931 0.014074803319173 + 29 0.089258577938575 -0.057424293056820 -0.026317358078187 + 29 0.082351491278170 -0.055992566315141 0.010331595654307 + 29 -0.020227076549423 0.028137844769345 0.015239254691511 + 29 0.034578003801795 0.087837508076327 0.077417095643520 + Velocity (bohr/fs) + 29 -0.002902195650628 -0.001581298538391 0.005453911495154 + 29 -0.002453392379460 0.007788581150281 -0.004966809053198 + 29 -0.007584244111728 -0.004197343978694 0.000871211637384 + 29 0.006032079786339 -0.005493269261390 0.006068041673200 + 29 -0.006384491251921 0.002486875910184 -0.008935057750286 + 29 -0.005244459063309 -0.004619495111702 -0.003129552637201 + 29 0.006095417163534 -0.003393016495448 -0.006767908003197 + 29 0.004200849649661 0.002141702945811 -0.007198971636666 + 29 -0.002933388697176 -0.005313668584091 0.001131626500367 + 29 -0.008277890670144 -0.007275587790894 0.007395971855964 + 29 0.008137937870966 0.000570737142748 0.007710688490382 + 29 0.004258348659132 0.006396585321371 0.002401682945450 + 29 0.001472462553720 0.001798688461417 0.007292925940018 + 29 -0.003675825096981 -0.003792901598809 0.005276265684217 + 29 0.007384043501116 0.001315366568668 -0.004202507542932 + 29 -0.007159544387085 -0.008291261235498 -0.000023341575058 + 29 -0.001278245243725 0.007354529946205 -0.004048503997926 + 29 -0.004564065790720 -0.005672975695961 -0.002890346949440 + 29 0.003383074406857 -0.001233104318474 0.007028083828095 + 29 -0.004670654582367 -0.001304644384116 0.004022783303225 + 29 -0.003437121923648 -0.002593673822189 0.004021151592727 + 29 0.008187750403001 0.001781497614997 -0.002462072590754 + 29 -0.008613947117022 -0.002984277291017 0.006068853213532 + 29 -0.002204353863594 0.004130294017953 -0.006418706437718 + 29 0.003675706842190 0.008132500954013 0.003134049261669 + 29 0.006859719996470 -0.006022087037824 -0.008889275214929 + 29 0.006278140753295 -0.007985965907158 -0.006066444086475 + 29 -0.007227812584486 0.003982210957678 0.004856712298729 + 29 0.002409380377954 -0.000475439882163 0.001060273064125 + 29 0.008098713413131 0.004482341832770 -0.003436223514078 + 29 0.006422369120222 -0.004711644322949 -0.006908582437494 + 29 0.001923418832881 -0.007247189213419 0.003035925503260 + 29 -0.006351848676016 -0.008942785673225 0.007617805280441 + 29 0.001332266612043 -0.003477751554011 0.004799651327373 + 29 0.004210774834825 -0.000952403001832 -0.007793361996295 + 29 -0.001315494235255 0.001380667061322 0.004815717501586 + 29 0.003759520685414 0.007135632378845 -0.004420246038678 + 29 -0.005659100592084 -0.008698346699045 0.006472341912361 + 29 0.005222422202434 0.005565611834150 0.000710929967572 + 29 0.006054921011040 -0.002039438645318 0.004897342337250 + 29 0.007030050266416 0.005696898179777 0.007360292653620 + 29 0.003822117088427 0.000260103549049 0.008189910054205 + 29 -0.005441208481059 0.001953864908087 0.003233397874195 + 29 0.002774664703514 0.003313113539790 0.008087498511978 + 29 0.005365332501130 -0.005645933759156 0.004292796796400 + 29 -0.004871045522282 0.005704253799288 -0.004432851928474 + 29 -0.006949744797496 -0.006169975809090 0.006355759808355 + 29 0.006950772162596 0.001555919144284 0.001554053780468 + 29 -0.006197563347128 0.001611415644103 -0.007336086550593 + 29 -0.000700059886793 -0.001750948269943 0.005392271311527 + 29 -0.002850934716131 0.003979662537332 -0.007310506644811 + 29 -0.007733152844925 0.000540930083590 -0.002491040068175 + 29 0.003746603976389 0.004035521168073 -0.002952870007582 + 29 -0.001328255296643 -0.000404709852710 0.000548176298290 + 29 -0.008621027687009 -0.007413286661435 -0.003158472604989 + 29 0.000481816449115 0.006803081146258 0.006475429649662 + 29 0.005724583753225 -0.006036128446014 0.002044095703705 + 29 0.007715911541123 -0.002086782954412 0.003856973108014 + 29 -0.008646377223341 -0.005463098645781 -0.005120050800054 + 29 -0.005239223550813 0.003799072891079 -0.005416636226280 + 29 -0.007277282912370 0.005289634305164 0.008105728630909 + 29 0.003797800279750 -0.000745894365836 -0.002976408202985 + 29 0.005473242301762 0.006786172156882 0.002017122137527 + 29 -0.003073926261612 0.005115920367073 -0.007767620003315 + 29 0.006575770115093 -0.000872921834644 -0.006168609957365 + 29 0.001702633888987 0.001403241861767 0.006035909585580 + 29 -0.001694687828928 0.006595868757196 -0.001284450641583 + 29 -0.006424836147966 0.006186501653760 0.004433376130285 + 29 0.007845436705498 -0.005386413132291 -0.002252268308394 + 29 0.006729556780901 -0.008022685592755 -0.000592847869452 + 29 -0.002208125615141 0.004254942448938 0.004797456257868 + 29 0.001449172462233 0.006213951457808 0.006577686398982 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459034E+06 + 29 0.1661483031E+03 -0.1678467539E+04 0.1899937994E+02 + 29 0.1661549251E+03 -0.1678506057E+04 0.1899977189E+02 + 29 0.1661555885E+03 -0.1678488092E+04 0.1899998840E+02 + 29 0.1661565152E+03 -0.1678484692E+04 0.1900029645E+02 + 29 0.1661610973E+03 -0.1678553365E+04 0.1900070434E+02 + 29 0.1661574286E+03 -0.1678431562E+04 0.1900001836E+02 + 29 0.1661516947E+03 -0.1678534434E+04 0.1899964258E+02 + 29 0.1661497037E+03 -0.1678477576E+04 0.1899920376E+02 + 29 0.1661524229E+03 -0.1678414941E+04 0.1899934538E+02 + 29 0.1661515479E+03 -0.1678682533E+04 0.1899998158E+02 + 29 0.1661607364E+03 -0.1678532393E+04 0.1900079962E+02 + 29 0.1661506881E+03 -0.1678447500E+04 0.1899946001E+02 + 29 0.1661550826E+03 -0.1678447458E+04 0.1900005624E+02 + 29 0.1661558845E+03 -0.1678433845E+04 0.1900005876E+02 + 29 0.1661555874E+03 -0.1678465419E+04 0.1899978225E+02 + 29 0.1661614850E+03 -0.1678510415E+04 0.1900054291E+02 + 29 0.1661559859E+03 -0.1678457611E+04 0.1899980286E+02 + 29 0.1661466068E+03 -0.1678477622E+04 0.1899912863E+02 + 29 0.1661513776E+03 -0.1678477369E+04 0.1899936769E+02 + 29 0.1661580310E+03 -0.1678391954E+04 0.1899980020E+02 + 29 0.1661550148E+03 -0.1678403187E+04 0.1899971130E+02 + 29 0.1661541009E+03 -0.1678495216E+04 0.1899955543E+02 + 29 0.1661472301E+03 -0.1678576363E+04 0.1899929275E+02 + 29 0.1661528294E+03 -0.1678423204E+04 0.1899964374E+02 + 29 0.1661488320E+03 -0.1678544520E+04 0.1899930287E+02 + 29 0.1661589592E+03 -0.1678610108E+04 0.1900115037E+02 + 29 0.1661612469E+03 -0.1678581243E+04 0.1900131962E+02 + 29 0.1661497645E+03 -0.1678490738E+04 0.1899953403E+02 + 29 0.1661534814E+03 -0.1678344097E+04 0.1899967627E+02 + 29 0.1661488980E+03 -0.1678539092E+04 0.1900005051E+02 + 29 0.1661596490E+03 -0.1678517598E+04 0.1900061630E+02 + 29 0.1661477026E+03 -0.1678458577E+04 0.1899929172E+02 + 29 0.1661555853E+03 -0.1678638340E+04 0.1900082964E+02 + 29 0.1661513394E+03 -0.1678409995E+04 0.1899974299E+02 + 29 0.1661547829E+03 -0.1678470868E+04 0.1900023485E+02 + 29 0.1661556855E+03 -0.1678382603E+04 0.1899950196E+02 + 29 0.1661574560E+03 -0.1678505733E+04 0.1900021879E+02 + 29 0.1661659392E+03 -0.1678585930E+04 0.1900121022E+02 + 29 0.1661557123E+03 -0.1678458241E+04 0.1900017677E+02 + 29 0.1661510277E+03 -0.1678432274E+04 0.1899953398E+02 + 29 0.1661533011E+03 -0.1678583473E+04 0.1900004658E+02 + 29 0.1661589525E+03 -0.1678490403E+04 0.1900035855E+02 + 29 0.1661532642E+03 -0.1678428981E+04 0.1899960158E+02 + 29 0.1661583046E+03 -0.1678460920E+04 0.1900019043E+02 + 29 0.1661556481E+03 -0.1678474420E+04 0.1899981486E+02 + 29 0.1661555360E+03 -0.1678494705E+04 0.1900029869E+02 + 29 0.1661522436E+03 -0.1678562651E+04 0.1900014997E+02 + 29 0.1661512444E+03 -0.1678436065E+04 0.1899908172E+02 + 29 0.1661626075E+03 -0.1678477346E+04 0.1900099110E+02 + 29 0.1661529490E+03 -0.1678424897E+04 0.1899973145E+02 + 29 0.1661572528E+03 -0.1678472943E+04 0.1900026318E+02 + 29 0.1661583373E+03 -0.1678421647E+04 0.1900040195E+02 + 29 0.1661524317E+03 -0.1678420740E+04 0.1899997518E+02 + 29 0.1661458209E+03 -0.1678379911E+04 0.1899909606E+02 + 29 0.1661521376E+03 -0.1678598315E+04 0.1900063235E+02 + 29 0.1661567211E+03 -0.1678469362E+04 0.1900043914E+02 + 29 0.1661583095E+03 -0.1678457874E+04 0.1900045336E+02 + 29 0.1661518276E+03 -0.1678475057E+04 0.1899989970E+02 + 29 0.1661513379E+03 -0.1678595630E+04 0.1900016675E+02 + 29 0.1661488267E+03 -0.1678453240E+04 0.1899969984E+02 + 29 0.1661572570E+03 -0.1678593666E+04 0.1900074466E+02 + 29 0.1661519060E+03 -0.1678394183E+04 0.1899938844E+02 + 29 0.1661561654E+03 -0.1678476024E+04 0.1900030371E+02 + 29 0.1661562376E+03 -0.1678498266E+04 0.1899995499E+02 + 29 0.1661520302E+03 -0.1678499483E+04 0.1899991136E+02 + 29 0.1661580206E+03 -0.1678412103E+04 0.1900005913E+02 + 29 0.1661551952E+03 -0.1678410272E+04 0.1900018123E+02 + 29 0.1661549404E+03 -0.1678500915E+04 0.1900030288E+02 + 29 0.1661469533E+03 -0.1678551143E+04 0.1899963399E+02 + 29 0.1661575298E+03 -0.1678508699E+04 0.1900073685E+02 + 29 0.1661572974E+03 -0.1678423313E+04 0.1899972460E+02 + 29 0.1661518791E+03 -0.1678508949E+04 0.1900000480E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3000000000E+01, Etot,Ep,Ek (eV) = -0.3576776064E+06 -0.3576827459E+06 0.5139461024E+01, SCF = 4 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3000000000E+01 0.55223E+03 0.30000E+03 0.57800E+03 0.10000E+03 0.17340E+04 + TOTAL MOMENTUM + 0.75422E+00 -0.71173E+00 0.31571E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3429734917E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.735554E+03 -0.261319E+00 -0.235159E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.261288E+00 0.735555E+03 -0.243799E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.235133E+00 -0.243793E+00 0.735558E+03 + Pressure Internal(Hartree/bohr^3) + -0.4686134939E-02 0.1664737027E-05 0.1498093054E-05 + 0.1664737027E-05 -0.4686143130E-02 0.1553195439E-05 + 0.1498093054E-05 0.1553195439E-05 -0.4686163206E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999574482560535 0.999768084440443 0.001200069241341 1 1 1 + 29 0.166307530716907 0.167808373655101 0.998908193451183 1 1 1 + 29 0.165554839715457 0.999385152269357 0.250192223080738 1 1 1 + 29 0.000884070915410 0.165860897644748 0.251333917010189 1 1 1 + 29 0.999064803027785 0.000364845097633 0.498035530504561 1 1 1 + 29 0.165897538592344 0.165989641790017 0.499311560837321 1 1 1 + 29 0.167560148747254 0.999502885753565 0.748512026836343 1 1 1 + 29 0.000615970959969 0.166981137122900 0.748417391264533 1 1 1 + 29 0.999569876907319 0.332555256557926 0.000247836314550 1 1 1 + 29 0.165453429770258 0.498933727580086 0.001625758359697 1 1 1 + 29 0.167859907274502 0.333417005429152 0.251694106332427 1 1 1 + 29 0.000624264436581 0.500937636211344 0.250527593033995 1 1 1 + 29 0.000215999728184 0.333597176793195 0.501604301502029 1 1 1 + 29 0.166127798379441 0.499443813799253 0.501158900041525 1 1 1 + 29 0.167748205172805 0.333526231918613 0.749076332247712 1 1 1 + 29 0.998950722416669 0.498784757535731 0.749994126246455 1 1 1 + 29 0.999812828423750 0.667744352708362 0.999109752514389 1 1 1 + 29 0.165997391332819 0.832501745902244 0.999364314903649 1 1 1 + 29 0.167162296228534 0.666485686741540 0.251544485061540 1 1 1 + 29 0.999315279057973 0.833142579501117 0.250883860645866 1 1 1 + 29 0.999496038516599 0.666286586095882 0.500883393738660 1 1 1 + 29 0.167866511714466 0.833594906247858 0.499458266023453 1 1 1 + 29 0.165403941167402 0.666229685131598 0.751333871579240 1 1 1 + 29 0.999676872807152 0.833938045721170 0.748589600558086 1 1 1 + 29 0.333872306997065 0.001192037274852 0.000688406760423 1 1 1 + 29 0.501005665987637 0.165783946890872 0.998045969711933 1 1 1 + 29 0.500920389037420 0.998828756472070 0.248666295037226 1 1 1 + 29 0.332273669031781 0.167250842441451 0.251067212292955 1 1 1 + 29 0.333686037182078 0.999929611902523 0.500233711572701 1 1 1 + 29 0.501187082165700 0.167323405465321 0.499244649961402 1 1 1 + 29 0.500940996626121 0.999309466000110 0.748482038720518 1 1 1 + 29 0.333614730946491 0.165604252691085 0.750668449776243 1 1 1 + 29 0.332402153532701 0.332023004432350 0.001674706332596 1 1 1 + 29 0.500195230660126 0.499490549379137 0.001054759006124 1 1 1 + 29 0.500617168983195 0.333193995405193 0.248287423698817 1 1 1 + 29 0.333140535342278 0.500202304818659 0.251058729705559 1 1 1 + 29 0.333883989249054 0.334379711557439 0.499027675237326 1 1 1 + 29 0.499170442844830 0.498724931477925 0.501423527841677 1 1 1 + 29 0.500765833602483 0.334149361631821 0.750154906210208 1 1 1 + 29 0.334221311282871 0.499701233538905 0.751074704228929 1 1 1 + 29 0.334364175570364 0.667501598525692 0.001617448217373 1 1 1 + 29 0.500560070347339 0.833371685197346 0.001800544860842 1 1 1 + 29 0.499202093625641 0.666953135065148 0.250710024703038 1 1 1 + 29 0.333740385413011 0.833818630443866 0.251778105820772 1 1 1 + 29 0.334119928129451 0.665839442702199 0.500942476852296 1 1 1 + 29 0.499285469465647 0.834169915535939 0.499024656902040 1 1 1 + 29 0.498980901360750 0.665761935424150 0.751397095841940 1 1 1 + 29 0.334351823645424 0.833561631195864 0.750340856903043 1 1 1 + 29 0.665758056431522 0.000236130936550 0.998387373222485 1 1 1 + 29 0.833230439113661 0.166410460854542 0.001186100686182 1 1 1 + 29 0.832916290971442 0.000583189316433 0.248393000557060 1 1 1 + 29 0.665533483639036 0.166746059124414 0.249452407245532 1 1 1 + 29 0.667215268590224 0.000591338208890 0.499351025167527 1 1 1 + 29 0.833139259841949 0.166606695285322 0.500120444274410 1 1 1 + 29 0.832069779198389 0.998913206466943 0.749305632262589 1 1 1 + 29 0.666736616490819 0.167663364133023 0.751423867789831 1 1 1 + 29 0.667505245822501 0.332448297723313 0.000450094432333 1 1 1 + 29 0.834464184249582 0.499693957336702 0.000847490146014 1 1 1 + 29 0.832066152203851 0.332532832948033 0.248873339005812 1 1 1 + 29 0.665898795528305 0.500556675473355 0.248809198149566 1 1 1 + 29 0.665599631758796 0.334108372350097 0.501782281513679 1 1 1 + 29 0.833890141658245 0.499890839913910 0.499346661529264 1 1 1 + 29 0.834135915956032 0.334328078678966 0.750443226605934 1 1 1 + 29 0.666215640263098 0.500749665601683 0.748291757614949 1 1 1 + 29 0.667630403769518 0.666538587119957 0.998643574164679 1 1 1 + 29 0.833583221353446 0.833538617360304 0.001326551318161 1 1 1 + 29 0.833085168486847 0.667633335898809 0.249718075348607 1 1 1 + 29 0.665724633061479 0.834240231997729 0.250974317333829 1 1 1 + 29 0.667816988175519 0.665876898011281 0.499504608101004 1 1 1 + 29 0.834320169997332 0.832157525190846 0.499869986792561 1 1 1 + 29 0.833009655617409 0.667290245491081 0.751054309713489 1 1 1 + 29 0.666879394498088 0.834244721035829 0.751446758825823 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000425517439465 -0.000231915559557 0.001200069241340 1 1 1 + 29 0.166307530716907 0.167808373655101 -0.001091806548817 1 1 1 + 29 0.165554839715457 -0.000614847730643 0.250192223080738 1 1 1 + 29 0.000884070915410 0.165860897644748 0.251333917010189 1 1 1 + 29 -0.000935196972215 0.000364845097633 0.498035530504561 1 1 1 + 29 0.165897538592344 0.165989641790018 0.499311560837321 1 1 1 + 29 0.167560148747254 -0.000497114246435 0.748512026836343 1 1 1 + 29 0.000615970959969 0.166981137122901 0.748417391264533 1 1 1 + 29 -0.000430123092681 0.332555256557926 0.000247836314550 1 1 1 + 29 0.165453429770258 0.498933727580086 0.001625758359697 1 1 1 + 29 0.167859907274502 0.333417005429152 0.251694106332428 1 1 1 + 29 0.000624264436581 0.500937636211344 0.250527593033995 1 1 1 + 29 0.000215999728185 0.333597176793195 0.501604301502029 1 1 1 + 29 0.166127798379441 0.499443813799253 0.501158900041525 1 1 1 + 29 0.167748205172805 0.333526231918613 0.749076332247712 1 1 1 + 29 -0.001049277583331 0.498784757535731 0.749994126246455 1 1 1 + 29 -0.000187171576250 0.667744352708362 -0.000890247485611 1 1 1 + 29 0.165997391332819 0.832501745902244 -0.000635685096351 1 1 1 + 29 0.167162296228534 0.666485686741540 0.251544485061540 1 1 1 + 29 -0.000684720942027 0.833142579501117 0.250883860645866 1 1 1 + 29 -0.000503961483402 0.666286586095882 0.500883393738660 1 1 1 + 29 0.167866511714465 0.833594906247858 0.499458266023453 1 1 1 + 29 0.165403941167402 0.666229685131598 0.751333871579240 1 1 1 + 29 -0.000323127192848 0.833938045721170 0.748589600558086 1 1 1 + 29 0.333872306997064 0.001192037274852 0.000688406760423 1 1 1 + 29 0.501005665987637 0.165783946890873 -0.001954030288067 1 1 1 + 29 0.500920389037420 -0.001171243527930 0.248666295037226 1 1 1 + 29 0.332273669031781 0.167250842441451 0.251067212292955 1 1 1 + 29 0.333686037182078 -0.000070388097477 0.500233711572701 1 1 1 + 29 0.501187082165700 0.167323405465322 0.499244649961403 1 1 1 + 29 0.500940996626121 -0.000690533999890 0.748482038720518 1 1 1 + 29 0.333614730946491 0.165604252691085 0.750668449776243 1 1 1 + 29 0.332402153532701 0.332023004432350 0.001674706332596 1 1 1 + 29 0.500195230660126 0.499490549379137 0.001054759006124 1 1 1 + 29 0.500617168983195 0.333193995405193 0.248287423698817 1 1 1 + 29 0.333140535342278 0.500202304818659 0.251058729705559 1 1 1 + 29 0.333883989249054 0.334379711557439 0.499027675237326 1 1 1 + 29 0.499170442844830 0.498724931477925 0.501423527841677 1 1 1 + 29 0.500765833602483 0.334149361631821 0.750154906210209 1 1 1 + 29 0.334221311282871 0.499701233538905 0.751074704228929 1 1 1 + 29 0.334364175570364 0.667501598525692 0.001617448217373 1 1 1 + 29 0.500560070347339 0.833371685197346 0.001800544860842 1 1 1 + 29 0.499202093625641 0.666953135065148 0.250710024703038 1 1 1 + 29 0.333740385413011 0.833818630443866 0.251778105820772 1 1 1 + 29 0.334119928129452 0.665839442702198 0.500942476852296 1 1 1 + 29 0.499285469465647 0.834169915535939 0.499024656902040 1 1 1 + 29 0.498980901360750 0.665761935424150 0.751397095841940 1 1 1 + 29 0.334351823645424 0.833561631195864 0.750340856903043 1 1 1 + 29 0.665758056431522 0.000236130936550 -0.001612626777515 1 1 1 + 29 0.833230439113661 0.166410460854542 0.001186100686182 1 1 1 + 29 0.832916290971442 0.000583189316433 0.248393000557060 1 1 1 + 29 0.665533483639036 0.166746059124414 0.249452407245532 1 1 1 + 29 0.667215268590225 0.000591338208890 0.499351025167527 1 1 1 + 29 0.833139259841949 0.166606695285321 0.500120444274411 1 1 1 + 29 0.832069779198389 -0.001086793533057 0.749305632262588 1 1 1 + 29 0.666736616490819 0.167663364133023 0.751423867789831 1 1 1 + 29 0.667505245822501 0.332448297723313 0.000450094432333 1 1 1 + 29 0.834464184249582 0.499693957336702 0.000847490146014 1 1 1 + 29 0.832066152203851 0.332532832948033 0.248873339005812 1 1 1 + 29 0.665898795528305 0.500556675473354 0.248809198149566 1 1 1 + 29 0.665599631758796 0.334108372350097 0.501782281513679 1 1 1 + 29 0.833890141658245 0.499890839913910 0.499346661529264 1 1 1 + 29 0.834135915956033 0.334328078678966 0.750443226605934 1 1 1 + 29 0.666215640263098 0.500749665601683 0.748291757614949 1 1 1 + 29 0.667630403769518 0.666538587119958 -0.001356425835321 1 1 1 + 29 0.833583221353446 0.833538617360304 0.001326551318161 1 1 1 + 29 0.833085168486847 0.667633335898809 0.249718075348607 1 1 1 + 29 0.665724633061479 0.834240231997729 0.250974317333829 1 1 1 + 29 0.667816988175519 0.665876898011281 0.499504608101004 1 1 1 + 29 0.834320169997332 0.832157525190846 0.499869986792561 1 1 1 + 29 0.833009655617409 0.667290245491081 0.751054309713489 1 1 1 + 29 0.666879394498088 0.834244721035829 0.751446758825823 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.053786485024937 -0.033666288937031 0.137598906975570 + 29 0.023398534621471 0.116620086191484 -0.046728078563152 + 29 -0.110993889248589 -0.011495154745141 0.060170389373689 + 29 0.068777160028734 -0.130321812050081 0.066222840398432 + 29 -0.016465451219356 0.066928054571400 -0.116148478083458 + 29 -0.105955544250121 -0.042810523095372 -0.067241214261614 + 29 0.086859248362286 -0.019370524595560 -0.086021883482292 + 29 0.076072581571768 0.089233716471464 -0.080553683881908 + 29 -0.054089621147992 0.007133947655412 -0.053980329414780 + 29 -0.088178305372969 -0.076521213739823 0.071623601702740 + 29 0.154199047573788 0.004634501357282 0.016446953809480 + 29 0.064138687110204 0.086473791268055 0.000030562551450 + 29 0.036991700215793 0.038324715836334 0.153021827856835 + 29 -0.048692357422047 -0.075767404909971 -0.014537071909918 + 29 0.015078060406760 0.023799996703627 -0.034129447913835 + 29 -0.080076530728621 -0.101797179106200 -0.053551283719601 + 29 0.001095756413700 0.068852844635684 -0.061142917989014 + 29 -0.084136142679289 -0.084599276813344 -0.048941529255548 + 29 0.020987652531884 -0.037799300112630 0.039867569298155 + 29 -0.074582585447342 0.030414329373315 0.011296680387551 + 29 -0.063035267078627 -0.017107531908945 0.001534228027696 + 29 0.080174724621484 0.065484393551143 -0.062249554543106 + 29 -0.119508697309031 0.011195075528425 0.046119308495561 + 29 -0.034310685400289 -0.024598711408201 -0.025331028789698 + 29 0.066098679291288 0.105353297151207 -0.005366787432406 + 29 0.110683414403811 -0.075650978384835 -0.083346812112619 + 29 0.099340827176994 -0.175306389142856 -0.073545310172494 + 29 -0.118443138623069 0.105564743482782 0.017494592121972 + 29 -0.020875684156509 -0.079738157314054 0.053561070396084 + 29 0.105243087829726 0.036815472093753 -0.034262475188963 + 29 0.046639547082295 -0.051591430649149 -0.018169667125402 + 29 -0.031068846514409 -0.103143760878072 0.103263095748436 + 29 -0.101266392645415 -0.073844929063654 0.088382895182237 + 29 0.014086652247691 -0.014524158725632 0.025978271200956 + 29 0.050613067826858 0.010887316059266 -0.036563308873028 + 29 -0.018385115923392 0.008910628805252 0.060076909570985 + 29 0.001889689915696 0.135135243410967 -0.090601639655076 + 29 -0.079793075253442 -0.124110288023451 0.117236697521034 + 29 0.103897238725335 0.093119353707479 -0.090464219025888 + 29 0.124589134555450 -0.008730346788708 -0.082022477837104 + 29 0.127227621461290 0.065890122371711 0.039211021410601 + 29 0.035860741167879 0.024798108821197 0.100282860372793 + 29 -0.106132888632864 0.039201198430829 -0.021201474371355 + 29 0.071248515201784 0.005031413799707 0.103584523400200 + 29 0.080623801115143 -0.033491864568020 -0.040734951538476 + 29 -0.118831777501950 0.115685821125813 -0.107979435639046 + 29 -0.130483513253016 -0.111386079355308 0.057506681345986 + 29 0.052291417223219 0.041282258094480 -0.039534150818612 + 29 -0.094670672415646 0.015797545490954 -0.070531026746899 + 29 -0.046227518142959 0.027712545667742 0.106666104204894 + 29 0.045488922570897 0.035850870078287 -0.072421992856033 + 29 -0.062779022565516 0.020457239695655 -0.025986772449503 + 29 -0.003525642920606 0.034697673117215 -0.019227113668352 + 29 0.041739492668260 -0.069061478988771 -0.001184954545769 + 29 -0.110054152725263 -0.114370234277615 -0.033740544828237 + 29 -0.062654597308844 0.040758872162132 0.097428298817330 + 29 0.026645975954543 -0.115494357767787 0.071010965274303 + 29 0.079194563250076 -0.044485759087569 0.010335565419123 + 29 -0.097733426658915 -0.048059518910636 -0.132221205959768 + 29 -0.057353038655493 0.028979622959891 -0.058911186815013 + 29 -0.128426785530855 0.030934370809108 0.111817346676002 + 29 0.058378440890805 0.010718659060487 0.037421008658216 + 29 0.102535107012289 0.091173238863473 0.009418409638309 + 29 -0.083851156948736 0.040998936591248 -0.128089338866687 + 29 0.078501676188245 -0.017069538409130 -0.089590788777658 + 29 0.049763536145026 -0.027954858704925 0.042493420769928 + 29 -0.000018438818181 0.078201650208414 0.016954235332394 + 29 -0.113533235379835 0.090289790226772 0.024135385976083 + 29 0.142949336013981 -0.088862513709208 -0.039712382260396 + 29 0.128391569133958 -0.094879900593625 0.013181079354289 + 29 -0.033865189958517 0.048431115317535 0.028357181668280 + 29 0.054450497341658 0.137790833988789 0.122640123530975 + Velocity (bohr/fs) + 29 -0.002821314682109 -0.001536080653921 0.005293022989285 + 29 -0.002400958988955 0.007577965289342 -0.004838740101117 + 29 -0.007379384362575 -0.004095689696646 0.000836592941725 + 29 0.005873848477395 -0.005333123657960 0.005909805487664 + 29 -0.006230257118255 0.002412539725840 -0.008697475797444 + 29 -0.005095753392978 -0.004500309867774 -0.003040070446641 + 29 0.005931555525575 -0.003308497388524 -0.006588367668064 + 29 0.004083862993491 0.002070356453861 -0.007010554941327 + 29 -0.002851518034413 -0.005190546920135 0.001117705058373 + 29 -0.008061832291142 -0.007086153734469 0.007204995081036 + 29 0.007910200365069 0.000556026484909 0.007525425811484 + 29 0.004142892316645 0.006225488624785 0.002345205576364 + 29 0.001429049950895 0.001747079488935 0.007085084575905 + 29 -0.003577471432680 -0.003685836868680 0.005155479970208 + 29 0.007206751681809 0.001278639507355 -0.004095623935365 + 29 -0.006972260198665 -0.008072145192579 -0.000010173615773 + 29 -0.001248553802624 0.007165462444196 -0.003938737698537 + 29 -0.004436481306985 -0.005519554700268 -0.002810593165017 + 29 0.003298603784642 -0.001195030783447 0.006853289221559 + 29 -0.004543235167041 -0.001281224813285 0.003925542266982 + 29 -0.003341437483626 -0.002528287271783 0.003926131844127 + 29 0.007976277136344 0.001723922985187 -0.002389454548087 + 29 -0.008382646967630 -0.002916513411932 0.005915053569166 + 29 -0.002144557902946 0.004038661513303 -0.006261736458568 + 29 0.003573482556531 0.007916087448430 0.003061531632170 + 29 0.006672211868335 -0.005862316538645 -0.008660174139427 + 29 0.006106948251482 -0.007756539952764 -0.005906332243069 + 29 -0.007029644125041 0.003863682622244 0.004738104243190 + 29 0.002357483236592 -0.000445440652098 0.001022553901169 + 29 0.007883261783509 0.004368435048793 -0.003347276730944 + 29 0.006260328292273 -0.004588529588112 -0.006741609398703 + 29 0.001885533829567 -0.007051948519158 0.002939865012937 + 29 -0.006178527435567 -0.008715183212409 0.007417738274054 + 29 0.001297675760596 -0.003392560692246 0.004680560526787 + 29 0.004099682861111 -0.000932719209712 -0.007601301055926 + 29 -0.001280305483040 0.001345950455379 0.004688381934273 + 29 0.003670433417116 0.006935540964416 -0.004294825388045 + 29 -0.005507037582200 -0.008464363206124 0.006292271908277 + 29 0.005074914441164 0.005412480178384 0.000715522385569 + 29 0.005882853055838 -0.001989372290286 0.004801416583313 + 29 0.006834205442829 0.005547261940078 0.007177867013038 + 29 0.003723866175652 0.000248111504392 0.007973631613996 + 29 -0.005287983110062 0.001898853182032 0.003162268573408 + 29 0.002692508055103 0.003233833562545 0.007872837615666 + 29 0.005219750539308 -0.005504999457527 0.004201364439597 + 29 -0.004728212674021 0.005542323748843 -0.004303021889269 + 29 -0.006755044379725 -0.005998175374884 0.006192407747825 + 29 0.006774670917851 0.001509391601824 0.001526722892986 + 29 -0.006029126947717 0.001569825820782 -0.007146665771694 + 29 -0.000672985758305 -0.001716138316045 0.005240141715629 + 29 -0.002794834465051 0.003877467283543 -0.007121350779402 + 29 -0.007536145309489 0.000523462968942 -0.002426340444493 + 29 0.003659540162036 0.003932384323246 -0.002878783956271 + 29 -0.001307133130525 -0.000378683613578 0.000535420653960 + 29 -0.008392436643716 -0.007211721544483 -0.003076036253813 + 29 0.000485321279735 0.006633451985455 0.006300180398917 + 29 0.005583828250678 -0.005867111302722 0.001979078935973 + 29 0.007515234365610 -0.002027138128022 0.003763584551340 + 29 -0.008419916232739 -0.005323350980375 -0.004968290216021 + 29 -0.005102277399903 0.003702712790868 -0.005275106716726 + 29 -0.007075559341930 0.005157591521963 0.007888477523115 + 29 0.003694387319969 -0.000730713249268 -0.002915143628315 + 29 0.005320099739164 0.006604851474217 0.001967541240903 + 29 -0.002981573990249 0.004985612389869 -0.007554414964869 + 29 0.006402641169068 -0.000847965594230 -0.006002096194757 + 29 0.001650520942138 0.001376683123053 0.005883897536780 + 29 -0.001654869402650 0.006422447072695 -0.001258223210817 + 29 -0.006246777267193 0.006019602896943 0.004323145561099 + 29 0.007627035789161 -0.005238329139745 -0.002189659434524 + 29 0.006540580451296 -0.007811624916352 -0.000582165138066 + 29 -0.002148252709318 0.004143492359172 0.004677854533228 + 29 0.001402289845453 0.006035054782759 0.006393815487360 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459007E+06 + 29 0.1661471780E+03 -0.1678494761E+04 0.1899988230E+02 + 29 0.1661550987E+03 -0.1678431872E+04 0.1899987379E+02 + 29 0.1661558475E+03 -0.1678426592E+04 0.1899993998E+02 + 29 0.1661581301E+03 -0.1678458512E+04 0.1900045193E+02 + 29 0.1661626882E+03 -0.1678440415E+04 0.1900021324E+02 + 29 0.1661601746E+03 -0.1678402995E+04 0.1900015734E+02 + 29 0.1661502923E+03 -0.1678503538E+04 0.1900010925E+02 + 29 0.1661495756E+03 -0.1678526437E+04 0.1899976712E+02 + 29 0.1661540793E+03 -0.1678425341E+04 0.1899971579E+02 + 29 0.1661478351E+03 -0.1678574987E+04 0.1899953296E+02 + 29 0.1661624790E+03 -0.1678413480E+04 0.1900042752E+02 + 29 0.1661511464E+03 -0.1678483901E+04 0.1899999931E+02 + 29 0.1661565343E+03 -0.1678429792E+04 0.1900023397E+02 + 29 0.1661569626E+03 -0.1678381458E+04 0.1900002797E+02 + 29 0.1661562890E+03 -0.1678399675E+04 0.1899969947E+02 + 29 0.1661646009E+03 -0.1678438212E+04 0.1900051694E+02 + 29 0.1661576742E+03 -0.1678424648E+04 0.1900006400E+02 + 29 0.1661453860E+03 -0.1678532300E+04 0.1900019911E+02 + 29 0.1661502071E+03 -0.1678444784E+04 0.1899943229E+02 + 29 0.1661620654E+03 -0.1678415978E+04 0.1900008669E+02 + 29 0.1661571229E+03 -0.1678410884E+04 0.1899999207E+02 + 29 0.1661541175E+03 -0.1678454873E+04 0.1899947100E+02 + 29 0.1661447671E+03 -0.1678596152E+04 0.1899984446E+02 + 29 0.1661533802E+03 -0.1678408820E+04 0.1900013162E+02 + 29 0.1661466669E+03 -0.1678521758E+04 0.1899926743E+02 + 29 0.1661587551E+03 -0.1678470364E+04 0.1900029458E+02 + 29 0.1661623968E+03 -0.1678449881E+04 0.1900051442E+02 + 29 0.1661495812E+03 -0.1678511164E+04 0.1899968768E+02 + 29 0.1661561963E+03 -0.1678374042E+04 0.1900036330E+02 + 29 0.1661457729E+03 -0.1678503274E+04 0.1899970510E+02 + 29 0.1661608658E+03 -0.1678414706E+04 0.1900006731E+02 + 29 0.1661468158E+03 -0.1678484497E+04 0.1899976242E+02 + 29 0.1661527664E+03 -0.1678468431E+04 0.1900013534E+02 + 29 0.1661518071E+03 -0.1678403463E+04 0.1900014783E+02 + 29 0.1661550767E+03 -0.1678408472E+04 0.1899981283E+02 + 29 0.1661596705E+03 -0.1678418543E+04 0.1899984250E+02 + 29 0.1661593182E+03 -0.1678470566E+04 0.1899990989E+02 + 29 0.1661692984E+03 -0.1678433956E+04 0.1900045192E+02 + 29 0.1661577917E+03 -0.1678424392E+04 0.1900006347E+02 + 29 0.1661521854E+03 -0.1678453878E+04 0.1900017670E+02 + 29 0.1661518191E+03 -0.1678519624E+04 0.1900031735E+02 + 29 0.1661613525E+03 -0.1678418439E+04 0.1900007257E+02 + 29 0.1661546704E+03 -0.1678434297E+04 0.1899972172E+02 + 29 0.1661612275E+03 -0.1678431827E+04 0.1900038992E+02 + 29 0.1661562760E+03 -0.1678429589E+04 0.1899977987E+02 + 29 0.1661566273E+03 -0.1678454442E+04 0.1900028558E+02 + 29 0.1661504235E+03 -0.1678479309E+04 0.1900003210E+02 + 29 0.1661523556E+03 -0.1678475807E+04 0.1899979800E+02 + 29 0.1661665469E+03 -0.1678395906E+04 0.1900031337E+02 + 29 0.1661541696E+03 -0.1678442847E+04 0.1899986098E+02 + 29 0.1661583714E+03 -0.1678434773E+04 0.1899969319E+02 + 29 0.1661616406E+03 -0.1678413316E+04 0.1900037102E+02 + 29 0.1661527535E+03 -0.1678409466E+04 0.1899994571E+02 + 29 0.1661446820E+03 -0.1678436903E+04 0.1899952544E+02 + 29 0.1661484445E+03 -0.1678484417E+04 0.1900013188E+02 + 29 0.1661583664E+03 -0.1678432711E+04 0.1900030011E+02 + 29 0.1661607964E+03 -0.1678408312E+04 0.1900030519E+02 + 29 0.1661505783E+03 -0.1678420249E+04 0.1899979831E+02 + 29 0.1661483977E+03 -0.1678548518E+04 0.1899998348E+02 + 29 0.1661472556E+03 -0.1678444620E+04 0.1900000326E+02 + 29 0.1661562539E+03 -0.1678467320E+04 0.1899999906E+02 + 29 0.1661527942E+03 -0.1678408856E+04 0.1899964255E+02 + 29 0.1661566283E+03 -0.1678416597E+04 0.1900023150E+02 + 29 0.1661577504E+03 -0.1678455332E+04 0.1899980493E+02 + 29 0.1661504059E+03 -0.1678439674E+04 0.1899975300E+02 + 29 0.1661609082E+03 -0.1678394289E+04 0.1899994559E+02 + 29 0.1661562017E+03 -0.1678378614E+04 0.1900038767E+02 + 29 0.1661551817E+03 -0.1678471311E+04 0.1899998378E+02 + 29 0.1661436035E+03 -0.1678525463E+04 0.1899955306E+02 + 29 0.1661579951E+03 -0.1678409955E+04 0.1900034563E+02 + 29 0.1661600302E+03 -0.1678405627E+04 0.1899967755E+02 + 29 0.1661517083E+03 -0.1678496543E+04 0.1900004183E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4000000000E+01, Etot,Ep,Ek (eV) = -0.3576779499E+06 -0.3576827045E+06 0.4754635430E+01, SCF = 4 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4000000000E+01 0.51088E+03 0.30000E+03 0.56122E+03 0.10000E+03 0.22449E+04 + TOTAL MOMENTUM + 0.72909E+00 -0.68750E+00 0.30514E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4296952960E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733959E+03 -0.167474E+00 -0.326908E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.167500E+00 0.733704E+03 -0.328817E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.326913E+00 -0.328822E+00 0.733859E+03 + Pressure Internal(Hartree/bohr^3) + -0.4675976208E-02 0.1067042827E-05 0.2082709877E-05 + 0.1067042827E-05 -0.4674351166E-02 0.2094873651E-05 + 0.2082709877E-05 0.2094873651E-05 -0.4675340294E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999439788307770 0.999694780018205 0.001578731212924 1 1 1 + 29 0.166192421565220 0.168170352926042 0.998561202064525 1 1 1 + 29 0.165202328167191 0.999189151919349 0.250251670050013 1 1 1 + 29 0.001164800120491 0.165606485662002 0.251757619749426 1 1 1 + 29 0.998766645237659 0.000479877460532 0.497412161996702 1 1 1 + 29 0.165654320409120 0.165774489131515 0.499093951132427 1 1 1 + 29 0.167843514310478 0.999344627180269 0.748039802503801 1 1 1 + 29 0.000810953831518 0.167079631625267 0.747914791361386 1 1 1 + 29 0.999433738790846 0.332306709859632 0.000328667152456 1 1 1 + 29 0.165068086666200 0.498595013514854 0.002142415069363 1 1 1 + 29 0.168237529654811 0.333443592747503 0.252234352293000 1 1 1 + 29 0.000822156726060 0.501235076481993 0.250696007390194 1 1 1 + 29 0.000284156829196 0.333680550206974 0.502111493925096 1 1 1 + 29 0.165956867609484 0.499267884250678 0.501529279450740 1 1 1 + 29 0.168093122224722 0.333587280322226 0.748782573702736 1 1 1 + 29 0.998617485836618 0.498399015873343 0.749993956991562 1 1 1 + 29 0.999753046394721 0.668086917256750 0.998827543496657 1 1 1 + 29 0.165785583248826 0.832238089038807 0.999162992675747 1 1 1 + 29 0.167320069845942 0.666428738925258 0.252036217827604 1 1 1 + 29 0.999098293383397 0.833081028468734 0.251165644567977 1 1 1 + 29 0.999336508075513 0.666165664179336 0.501165322331820 1 1 1 + 29 0.168247814805368 0.833676981250894 0.499287326238454 1 1 1 + 29 0.165003458038389 0.666089979149905 0.751758161925014 1 1 1 + 29 0.999574442108749 0.834131568082518 0.748140196199030 1 1 1 + 29 0.334042925162136 0.001570282839768 0.000908318735859 1 1 1 + 29 0.501324323902572 0.165503817811288 0.997424936088877 1 1 1 + 29 0.501212064284432 0.998458638067729 0.248242918475491 1 1 1 + 29 0.331937953314160 0.167435078107205 0.251407283215922 1 1 1 + 29 0.333799047307007 0.999908843703574 0.500306582112060 1 1 1 + 29 0.501563756975789 0.167532286526101 0.499004633367180 1 1 1 + 29 0.501240383209352 0.999090151194750 0.747998098500625 1 1 1 + 29 0.333705217778365 0.165267362238862 0.750878485906306 1 1 1 + 29 0.332107064896497 0.331606282063317 0.002206464952079 1 1 1 + 29 0.500257258300458 0.499328232417603 0.001390608652981 1 1 1 + 29 0.500813087143872 0.333149265496653 0.247741939824151 1 1 1 + 29 0.333079369340300 0.500266679775329 0.251394783596595 1 1 1 + 29 0.334059697627276 0.334710805450076 0.498720203525661 1 1 1 + 29 0.498907351650570 0.498320568349841 0.501874161647387 1 1 1 + 29 0.501008068506988 0.334407832775136 0.750207237805366 1 1 1 + 29 0.334502081558984 0.499606053575010 0.751420364918043 1 1 1 + 29 0.334690473296001 0.667766712612367 0.002132496552959 1 1 1 + 29 0.500738099418204 0.833383390214719 0.002372098738235 1 1 1 + 29 0.498949673705817 0.667043768502286 0.250937336815552 1 1 1 + 29 0.333868791035925 0.833973414698737 0.252342386837558 1 1 1 + 29 0.334369259683876 0.665576125523378 0.501244613614103 1 1 1 + 29 0.499059937233644 0.834434445227733 0.498716778738348 1 1 1 + 29 0.498658416214675 0.665475551840232 0.751841184272585 1 1 1 + 29 0.334675794827448 0.833633604661266 0.750450908836654 1 1 1 + 29 0.665470074234887 0.000311175774185 0.997874893823818 1 1 1 + 29 0.833198543041368 0.166328107267985 0.001561289374637 1 1 1 + 29 0.832782170705177 0.000768572091901 0.247882358908489 1 1 1 + 29 0.665173130245759 0.166770976896549 0.249278438484032 1 1 1 + 29 0.667390493298222 0.000779358190114 0.499144494527084 1 1 1 + 29 0.833076389309939 0.166589048461852 0.500158906500005 1 1 1 + 29 0.831668761320020 0.998568745351468 0.749085088608009 1 1 1 + 29 0.666760289031432 0.167980655065762 0.751875277158608 1 1 1 + 29 0.667772384760913 0.332168217526232 0.000591472349482 1 1 1 + 29 0.834823421819623 0.499597219201594 0.001117653581832 1 1 1 + 29 0.831663732644260 0.332278313970331 0.248517940481048 1 1 1 + 29 0.665654925367660 0.500733739914569 0.248430997965526 1 1 1 + 29 0.665261787622539 0.334355075285531 0.502347599370420 1 1 1 + 29 0.834066602075298 0.499855782196420 0.499136926018164 1 1 1 + 29 0.834389898597651 0.334643648062595 0.750584421600832 1 1 1 + 29 0.666073483710398 0.500988064723030 0.747750600135400 1 1 1 + 29 0.667936380908428 0.666498110147686 0.998213488762635 1 1 1 + 29 0.833661892101616 0.833604721261306 0.001748642284000 1 1 1 + 29 0.833005941930697 0.667940263339734 0.249627541690320 1 1 1 + 29 0.665426362694794 0.834527788845751 0.251284519496777 1 1 1 + 29 0.668181132698473 0.665626734581780 0.499347779829092 1 1 1 + 29 0.834632402325959 0.831784207568200 0.499828041990673 1 1 1 + 29 0.832907044917384 0.667488276274309 0.751389940100389 1 1 1 + 29 0.666946148457490 0.834532685696976 0.751904628072653 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000560211692230 -0.000305219981795 0.001578731212924 1 1 1 + 29 0.166192421565220 0.168170352926042 -0.001438797935475 1 1 1 + 29 0.165202328167191 -0.000810848080651 0.250251670050013 1 1 1 + 29 0.001164800120491 0.165606485662002 0.251757619749426 1 1 1 + 29 -0.001233354762341 0.000479877460532 0.497412161996703 1 1 1 + 29 0.165654320409120 0.165774489131515 0.499093951132427 1 1 1 + 29 0.167843514310478 -0.000655372819731 0.748039802503801 1 1 1 + 29 0.000810953831518 0.167079631625267 0.747914791361385 1 1 1 + 29 -0.000566261209154 0.332306709859632 0.000328667152456 1 1 1 + 29 0.165068086666200 0.498595013514854 0.002142415069362 1 1 1 + 29 0.168237529654810 0.333443592747503 0.252234352293000 1 1 1 + 29 0.000822156726061 0.501235076481993 0.250696007390194 1 1 1 + 29 0.000284156829197 0.333680550206973 0.502111493925095 1 1 1 + 29 0.165956867609484 0.499267884250678 0.501529279450740 1 1 1 + 29 0.168093122224722 0.333587280322226 0.748782573702736 1 1 1 + 29 -0.001382514163382 0.498399015873343 0.749993956991562 1 1 1 + 29 -0.000246953605279 0.668086917256750 -0.001172456503343 1 1 1 + 29 0.165785583248825 0.832238089038807 -0.000837007324253 1 1 1 + 29 0.167320069845942 0.666428738925258 0.252036217827605 1 1 1 + 29 -0.000901706616603 0.833081028468734 0.251165644567977 1 1 1 + 29 -0.000663491924487 0.666165664179336 0.501165322331820 1 1 1 + 29 0.168247814805368 0.833676981250894 0.499287326238454 1 1 1 + 29 0.165003458038389 0.666089979149905 0.751758161925014 1 1 1 + 29 -0.000425557891251 0.834131568082518 0.748140196199030 1 1 1 + 29 0.334042925162136 0.001570282839768 0.000908318735859 1 1 1 + 29 0.501324323902572 0.165503817811288 -0.002575063911123 1 1 1 + 29 0.501212064284433 -0.001541361932271 0.248242918475491 1 1 1 + 29 0.331937953314160 0.167435078107205 0.251407283215921 1 1 1 + 29 0.333799047307007 -0.000091156296426 0.500306582112060 1 1 1 + 29 0.501563756975789 0.167532286526101 0.499004633367181 1 1 1 + 29 0.501240383209352 -0.000909848805250 0.747998098500625 1 1 1 + 29 0.333705217778365 0.165267362238862 0.750878485906306 1 1 1 + 29 0.332107064896497 0.331606282063316 0.002206464952079 1 1 1 + 29 0.500257258300458 0.499328232417603 0.001390608652981 1 1 1 + 29 0.500813087143872 0.333149265496653 0.247741939824151 1 1 1 + 29 0.333079369340300 0.500266679775330 0.251394783596595 1 1 1 + 29 0.334059697627276 0.334710805450076 0.498720203525661 1 1 1 + 29 0.498907351650571 0.498320568349841 0.501874161647387 1 1 1 + 29 0.501008068506988 0.334407832775136 0.750207237805366 1 1 1 + 29 0.334502081558984 0.499606053575010 0.751420364918042 1 1 1 + 29 0.334690473296001 0.667766712612367 0.002132496552959 1 1 1 + 29 0.500738099418203 0.833383390214718 0.002372098738236 1 1 1 + 29 0.498949673705817 0.667043768502286 0.250937336815552 1 1 1 + 29 0.333868791035925 0.833973414698737 0.252342386837558 1 1 1 + 29 0.334369259683876 0.665576125523378 0.501244613614103 1 1 1 + 29 0.499059937233644 0.834434445227733 0.498716778738348 1 1 1 + 29 0.498658416214675 0.665475551840233 0.751841184272585 1 1 1 + 29 0.334675794827448 0.833633604661266 0.750450908836654 1 1 1 + 29 0.665470074234887 0.000311175774185 -0.002125106176181 1 1 1 + 29 0.833198543041368 0.166328107267984 0.001561289374637 1 1 1 + 29 0.832782170705177 0.000768572091901 0.247882358908489 1 1 1 + 29 0.665173130245759 0.166770976896550 0.249278438484031 1 1 1 + 29 0.667390493298223 0.000779358190114 0.499144494527084 1 1 1 + 29 0.833076389309939 0.166589048461852 0.500158906500005 1 1 1 + 29 0.831668761320020 -0.001431254648532 0.749085088608008 1 1 1 + 29 0.666760289031432 0.167980655065762 0.751875277158608 1 1 1 + 29 0.667772384760914 0.332168217526232 0.000591472349482 1 1 1 + 29 0.834823421819623 0.499597219201594 0.001117653581832 1 1 1 + 29 0.831663732644260 0.332278313970332 0.248517940481048 1 1 1 + 29 0.665654925367660 0.500733739914569 0.248430997965526 1 1 1 + 29 0.665261787622539 0.334355075285531 0.502347599370420 1 1 1 + 29 0.834066602075298 0.499855782196420 0.499136926018164 1 1 1 + 29 0.834389898597651 0.334643648062596 0.750584421600832 1 1 1 + 29 0.666073483710398 0.500988064723030 0.747750600135400 1 1 1 + 29 0.667936380908428 0.666498110147686 -0.001786511237365 1 1 1 + 29 0.833661892101616 0.833604721261307 0.001748642284000 1 1 1 + 29 0.833005941930697 0.667940263339734 0.249627541690320 1 1 1 + 29 0.665426362694794 0.834527788845751 0.251284519496777 1 1 1 + 29 0.668181132698474 0.665626734581781 0.499347779829091 1 1 1 + 29 0.834632402325959 0.831784207568200 0.499828041990673 1 1 1 + 29 0.832907044917383 0.667488276274309 0.751389940100389 1 1 1 + 29 0.666946148457490 0.834532685696976 0.751904628072653 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.079175341304270 -0.047358791303525 0.194954955071857 + 29 0.029391278494595 0.177971950299160 -0.072360267655574 + 29 -0.166677529836202 -0.022663461085019 0.082906336368056 + 29 0.107178885735300 -0.186580889219826 0.105586630433273 + 29 -0.036452167964095 0.094554431679385 -0.177145310518208 + 29 -0.152578578897936 -0.064954297736560 -0.098821466510286 + 29 0.130354238561226 -0.033054367011835 -0.132161863938350 + 29 0.110517917679561 0.123306045416816 -0.125605495385883 + 29 -0.076158730765790 -0.003563773219029 -0.068270317387561 + 29 -0.133149606795684 -0.118322629828758 0.112683127079826 + 29 0.228503903272802 0.005597520075207 0.039002676685449 + 29 0.095789849815688 0.126968380863837 0.003943538687802 + 29 0.053070067349854 0.054326793100770 0.220259329804113 + 29 -0.071231636931887 -0.111694530823516 -0.005602208932886 + 29 0.038632148379225 0.035044194447210 -0.054249192906832 + 29 -0.124120838026183 -0.157374585282496 -0.069828605474090 + 29 0.000289448806301 0.110266050475244 -0.092821180739429 + 29 -0.119763974178460 -0.128381981216707 -0.071529315629013 + 29 0.037848868690925 -0.053289876853645 0.068644947533962 + 29 -0.112314776972912 0.038030266827352 0.027026392113416 + 29 -0.092538073290826 -0.026008014456778 0.013096668798747 + 29 0.127903975524875 0.090509085634481 -0.088599038511298 + 29 -0.177206656248249 0.007683968450484 0.078604894503172 + 29 -0.052956628539653 -0.023466293347705 -0.051521031437532 + 29 0.098052063774498 0.160117173934378 0.000275326504127 + 29 0.163592542313658 -0.115358310995655 -0.129952098047187 + 29 0.148229884882307 -0.252306511860349 -0.114984130148960 + 29 -0.172782663437242 0.152718892538904 0.029706152863053 + 29 -0.021101195998641 -0.108090109296351 0.072210404934649 + 29 0.160982131106352 0.062702608141580 -0.054906574033046 + 29 0.080163706076651 -0.079158410689104 -0.038365048338232 + 29 -0.034780509595600 -0.151722164314304 0.145549127343263 + 29 -0.152922850473814 -0.124879646721027 0.137996259666070 + 29 0.021841154212962 -0.029147508338743 0.044992082515491 + 29 0.077727935349877 0.008944895818889 -0.068124217741338 + 29 -0.029588719592601 0.012256237180188 0.092039415375308 + 29 0.011207920377638 0.195319272736763 -0.132026060907489 + 29 -0.118438388568325 -0.187998181505679 0.173732709352807 + 29 0.150836619233886 0.136091599852783 -0.119872822171808 + 29 0.179602567395600 -0.015442167978892 -0.095268484761600 + 29 0.183588669290801 0.100403449478338 0.069255426863792 + 29 0.058098410728692 0.034533340616457 0.154782059958833 + 29 -0.153605801858145 0.059571279553594 -0.020689447880081 + 29 0.102839913370347 0.013735936988693 0.158381181321022 + 29 0.119600644935580 -0.058161905383378 -0.042348453678071 + 29 -0.167246369073997 0.164640590616535 -0.154107071333174 + 29 -0.187827665326551 -0.161362504692636 0.089311103373910 + 29 0.086377356911907 0.056119124488466 -0.048351693950261 + 29 -0.141908316073826 0.025762149137420 -0.111843550513130 + 29 -0.066186402552291 0.033259475944004 0.155209037282961 + 29 0.052300875611895 0.056284382993881 -0.113916965016652 + 29 -0.103045690155274 0.030728919256438 -0.041949313122015 + 29 0.005775020479203 0.054063660288642 -0.031459317311346 + 29 0.049920920780782 -0.091737496779719 -0.001287610836536 + 29 -0.170361188016651 -0.170693233892518 -0.052509608671902 + 29 -0.084401859958820 0.071300097204103 0.148373930980483 + 29 0.051008041377957 -0.171606405188729 0.098880347974510 + 29 0.120862553100388 -0.065037798308289 0.020249534512081 + 29 -0.152694361582276 -0.078786695417293 -0.188983571259196 + 29 -0.088464412679056 0.045304801092892 -0.089898538798526 + 29 -0.190895426791143 0.053380014326920 0.168559522555136 + 29 0.083761718954826 0.012375121510533 0.043632032155347 + 29 0.149159181431237 0.139151959845035 0.018337415395754 + 29 -0.118441149786922 0.064357344730025 -0.189599076485993 + 29 0.121137739691594 -0.021762701250123 -0.133365949234881 + 29 0.067079523132042 -0.033977736249699 0.071086402483609 + 29 -0.005752350637697 0.123297966843137 0.019841021903604 + 29 -0.168161943823136 0.137030026263342 0.041235767276237 + 29 0.206726166104915 -0.128576325970239 -0.054512555261787 + 29 0.185226939346149 -0.145352076303393 0.015002914584846 + 29 -0.051739863715538 0.075274226072480 0.049763191500233 + 29 0.075656862652986 0.198709854866688 0.177820472932058 + Velocity (bohr/fs) + 29 -0.002707428866282 -0.001472857202236 0.005067641920051 + 29 -0.002327446521990 0.007280892320175 -0.004658785277590 + 29 -0.007091393933180 -0.003952768780854 0.000788203523407 + 29 0.005650969818346 -0.005108597946831 0.005686299243597 + 29 -0.006012714623944 0.002308414743458 -0.008362837040366 + 29 -0.004887464188692 -0.004333363736827 -0.002914139672910 + 29 0.005700911882911 -0.003189543531888 -0.006335440053461 + 29 0.003919841118010 0.001970568216948 -0.006745087551625 + 29 -0.002736996510226 -0.005016029846880 0.001097259872276 + 29 -0.007758777290683 -0.006819733191487 0.006936053520192 + 29 0.007589497125983 0.000535834591255 0.007263854252729 + 29 0.003980640559693 0.005985465744154 0.002265566802110 + 29 0.001368160900371 0.001675101495171 0.006793532404027 + 29 -0.003439927603576 -0.003535113168619 0.004984482311926 + 29 0.006956170868066 0.001227225244430 -0.003945057776901 + 29 -0.006708360777088 -0.007763404766446 0.000007571538378 + 29 -0.001206649054420 0.006898585606406 -0.003784211107653 + 29 -0.004258128021465 -0.005303400293670 -0.002698830658924 + 29 0.003179079203630 -0.001141887740335 0.006606897259622 + 29 -0.004363680388706 -0.001247676815312 0.003787771195741 + 29 -0.003206824349663 -0.002436954442784 0.003791682554326 + 29 0.007677975713948 0.001643791743854 -0.002287607834189 + 29 -0.008058141364425 -0.002820833965755 0.005698011503157 + 29 -0.002059936703830 0.003909260762661 -0.006039756677121 + 29 0.003429835269738 0.007611720750012 0.002959017631711 + 29 0.006408545579623 -0.005637703542501 -0.008338076033801 + 29 0.005866108789057 -0.007434683685040 -0.005680584846656 + 29 -0.006751534848461 0.003696973079105 0.004571682153625 + 29 0.002283911623888 -0.000403928562968 0.000970334862577 + 29 0.007579895483969 0.004207098780538 -0.003221832691905 + 29 0.006031350630012 -0.004415366845812 -0.006506314386913 + 29 0.001831243023254 -0.006778215534828 0.002805641673260 + 29 -0.005934340876375 -0.008393285885834 0.007135689099106 + 29 0.001248851852199 -0.003272006893748 0.004512726177190 + 29 0.003943343350342 -0.000904065980154 -0.007330226295349 + 29 -0.001230368253536 0.001297580723125 0.004508838625255 + 29 0.003544822313289 0.006655071751203 -0.004118607183305 + 29 -0.005293385625513 -0.008134931082900 0.006039062330642 + 29 0.004867863915980 0.005197647113080 0.000721062581770 + 29 0.005641583780181 -0.001918883014147 0.004664523076984 + 29 0.006559923045618 0.005336758331803 0.006920537074224 + 29 0.003585048255550 0.000231377004379 0.007668792227732 + 29 -0.005073042192462 0.001820894182546 0.003061548190590 + 29 0.002577164785164 0.003122144529524 0.007570423592721 + 29 0.005015504546283 -0.005306448468858 0.004071416659043 + 29 -0.004528431670986 0.005315902897111 -0.004120961840875 + 29 -0.006482374107204 -0.005757452425767 0.005962897357577 + 29 0.006526676507778 0.001444758286698 0.001487639007695 + 29 -0.005792461877453 0.001511030904950 -0.006879963543505 + 29 -0.000634437862231 -0.001666871452529 0.005026512631724 + 29 -0.002714387887268 0.003733727322316 -0.006854942994431 + 29 -0.007258644452117 0.000498592714298 -0.002334944360467 + 29 0.003535826457406 0.003787268482547 -0.002774564855672 + 29 -0.001275986000638 -0.000343234857108 0.000517715488274 + 29 -0.008069899975638 -0.006928341945171 -0.002960149898026 + 29 0.000489698246539 0.006393972530527 0.006053074755716 + 29 0.005384593819420 -0.005628783415426 0.001888383843638 + 29 0.007233610299417 -0.001943337088855 0.003632365952170 + 29 -0.008100682569841 -0.005125961300739 -0.004755459578218 + 29 -0.004909666327935 0.003567383164875 -0.005076245948681 + 29 -0.006791938988596 0.004971790003150 0.007582939334828 + 29 0.003549767713379 -0.000709331508889 -0.002828279697577 + 29 0.005105210499570 0.006349655550074 0.001897282680569 + 29 -0.002852505659668 0.004802642001568 -0.007254878464375 + 29 0.006158591671019 -0.000813895857296 -0.005768263926935 + 29 0.001578386721014 0.001338997870912 0.005669477882842 + 29 -0.001598254736757 0.006177467365222 -0.001220986827369 + 29 -0.005996409811286 0.005784564928550 0.004168152665325 + 29 0.007320538962343 -0.005031028689739 -0.002102536114265 + 29 0.006275803589171 -0.007514340363517 -0.000566510256784 + 29 -0.002063741378012 0.003986329467702 0.004509102953276 + 29 0.001336654893780 0.005784096381095 0.006135843266249 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459151E+06 + 29 0.1661377181E+03 -0.1678113714E+04 0.1899813340E+02 + 29 0.1661571508E+03 -0.1678574464E+04 0.1900032720E+02 + 29 0.1661577815E+03 -0.1678421985E+04 0.1900017072E+02 + 29 0.1661662341E+03 -0.1678685585E+04 0.1900180012E+02 + 29 0.1661774528E+03 -0.1678927898E+04 0.1900274949E+02 + 29 0.1661580377E+03 -0.1678184218E+04 0.1899910051E+02 + 29 0.1661545990E+03 -0.1678683166E+04 0.1900137774E+02 + 29 0.1661486713E+03 -0.1678473159E+04 0.1899950138E+02 + 29 0.1661427700E+03 -0.1677987300E+04 0.1899689634E+02 + 29 0.1661637326E+03 -0.1679508147E+04 0.1900337362E+02 + 29 0.1661747057E+03 -0.1678874920E+04 0.1900262567E+02 + 29 0.1661482326E+03 -0.1678335190E+04 0.1899922404E+02 + 29 0.1661539047E+03 -0.1678209544E+04 0.1899938248E+02 + 29 0.1661540266E+03 -0.1678152091E+04 0.1899908574E+02 + 29 0.1661547547E+03 -0.1678375323E+04 0.1899927381E+02 + 29 0.1661789394E+03 -0.1678837725E+04 0.1900276857E+02 + 29 0.1661590557E+03 -0.1678360333E+04 0.1899985969E+02 + 29 0.1661383025E+03 -0.1678318206E+04 0.1899926879E+02 + 29 0.1661473384E+03 -0.1678334538E+04 0.1899900045E+02 + 29 0.1661584848E+03 -0.1678016066E+04 0.1899845039E+02 + 29 0.1661509846E+03 -0.1677970916E+04 0.1899819221E+02 + 29 0.1661566216E+03 -0.1678473476E+04 0.1899967035E+02 + 29 0.1661482934E+03 -0.1678957896E+04 0.1900124788E+02 + 29 0.1661505399E+03 -0.1678261588E+04 0.1899950384E+02 + 29 0.1661439507E+03 -0.1678628505E+04 0.1899905035E+02 + 29 0.1661751387E+03 -0.1679248626E+04 0.1900354705E+02 + 29 0.1661778020E+03 -0.1679026402E+04 0.1900333891E+02 + 29 0.1661470244E+03 -0.1678590831E+04 0.1899911102E+02 + 29 0.1661410171E+03 -0.1677614140E+04 0.1899661362E+02 + 29 0.1661462175E+03 -0.1678691198E+04 0.1900027512E+02 + 29 0.1661707841E+03 -0.1678758509E+04 0.1900168166E+02 + 29 0.1661394816E+03 -0.1678342530E+04 0.1899850689E+02 + 29 0.1661722577E+03 -0.1679463615E+04 0.1900465074E+02 + 29 0.1661409220E+03 -0.1677964858E+04 0.1899778493E+02 + 29 0.1661522373E+03 -0.1678410412E+04 0.1899925873E+02 + 29 0.1661461053E+03 -0.1677847215E+04 0.1899645542E+02 + 29 0.1661618776E+03 -0.1678492329E+04 0.1899969318E+02 + 29 0.1661899332E+03 -0.1679115692E+04 0.1900379019E+02 + 29 0.1661497633E+03 -0.1678168539E+04 0.1899807909E+02 + 29 0.1661430343E+03 -0.1678233434E+04 0.1899817024E+02 + 29 0.1661629003E+03 -0.1679054680E+04 0.1900291649E+02 + 29 0.1661614457E+03 -0.1678413354E+04 0.1899961109E+02 + 29 0.1661467272E+03 -0.1678076819E+04 0.1899773000E+02 + 29 0.1661654936E+03 -0.1678465547E+04 0.1900069816E+02 + 29 0.1661577545E+03 -0.1678442748E+04 0.1899975772E+02 + 29 0.1661566768E+03 -0.1678388827E+04 0.1899984455E+02 + 29 0.1661585571E+03 -0.1678957643E+04 0.1900209579E+02 + 29 0.1661447032E+03 -0.1678209167E+04 0.1899813935E+02 + 29 0.1661716877E+03 -0.1678521700E+04 0.1900066876E+02 + 29 0.1661440232E+03 -0.1677954876E+04 0.1899722069E+02 + 29 0.1661625336E+03 -0.1678448878E+04 0.1899991066E+02 + 29 0.1661594409E+03 -0.1678254890E+04 0.1899935368E+02 + 29 0.1661419793E+03 -0.1678005919E+04 0.1899760393E+02 + 29 0.1661235693E+03 -0.1677666472E+04 0.1899528682E+02 + 29 0.1661623180E+03 -0.1679115439E+04 0.1900354342E+02 + 29 0.1661606607E+03 -0.1678520234E+04 0.1900055592E+02 + 29 0.1661612264E+03 -0.1678327391E+04 0.1899988584E+02 + 29 0.1661508556E+03 -0.1678449420E+04 0.1900001821E+02 + 29 0.1661606105E+03 -0.1679083648E+04 0.1900281308E+02 + 29 0.1661434629E+03 -0.1678383616E+04 0.1899970113E+02 + 29 0.1661721283E+03 -0.1679154658E+04 0.1900332585E+02 + 29 0.1661406736E+03 -0.1677853419E+04 0.1899682343E+02 + 29 0.1661603070E+03 -0.1678460662E+04 0.1900089190E+02 + 29 0.1661621634E+03 -0.1678631573E+04 0.1900042023E+02 + 29 0.1661524833E+03 -0.1678527892E+04 0.1900039426E+02 + 29 0.1661571300E+03 -0.1678042208E+04 0.1899845834E+02 + 29 0.1661535747E+03 -0.1678104164E+04 0.1899969958E+02 + 29 0.1661603307E+03 -0.1678673893E+04 0.1900091243E+02 + 29 0.1661441413E+03 -0.1678716485E+04 0.1900018196E+02 + 29 0.1661683977E+03 -0.1678756292E+04 0.1900237864E+02 + 29 0.1661563474E+03 -0.1678109936E+04 0.1899833947E+02 + 29 0.1661504074E+03 -0.1678525292E+04 0.1899979339E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5000000000E+01, Etot,Ep,Ek (eV) = -0.3576783375E+06 -0.3576826444E+06 0.4306869450E+01, SCF = 3 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5000000000E+01 0.46277E+03 0.30000E+03 0.54153E+03 0.10000E+03 0.27077E+04 + TOTAL MOMENTUM + 0.69851E+00 -0.65805E+00 0.29230E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4966317799E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732055E+03 -0.111336E+00 -0.372761E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.111363E+00 0.731658E+03 -0.380083E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.372779E+00 -0.380085E+00 0.731921E+03 + Pressure Internal(Hartree/bohr^3) + -0.4663848025E-02 0.7093960018E-06 0.2374879822E-05 + 0.7093960018E-06 -0.4661316431E-02 0.2421473898E-05 + 0.2374879822E-05 0.2421473898E-05 -0.4662992304E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999311295587525 0.999624909181598 0.001939001307395 1 1 1 + 29 0.166081281520633 0.168516143315987 0.998228878321032 1 1 1 + 29 0.164865491039693 0.999000906809246 0.250307154022429 1 1 1 + 29 0.001433397126557 0.165364294965099 0.252163057844243 1 1 1 + 29 0.998480311896306 0.000589244230090 0.496816113554861 1 1 1 + 29 0.165422432146691 0.165568399001683 0.498886639092011 1 1 1 + 29 0.168114329786154 0.999192832803367 0.747588232321670 1 1 1 + 29 0.000997015548574 0.167172694467430 0.747433864496290 1 1 1 + 29 0.999303815687526 0.332067652348496 0.000407831933264 1 1 1 + 29 0.164699205297428 0.498270786825572 0.002637130599252 1 1 1 + 29 0.168597676159268 0.333469093476917 0.252753276438597 1 1 1 + 29 0.001011219289798 0.501519478501230 0.250857943912032 1 1 1 + 29 0.000348997544099 0.333760012056382 0.502594892197724 1 1 1 + 29 0.165793405795896 0.499100168303822 0.501885706290086 1 1 1 + 29 0.168424408923644 0.333645529493262 0.748501088428243 1 1 1 + 29 0.998298608084591 0.498030083229720 0.749995230281149 1 1 1 + 29 0.999695531043910 0.668414958642433 0.998557962357097 1 1 1 + 29 0.165583462147599 0.831986206643822 0.998970788181321 1 1 1 + 29 0.167471331949835 0.666374684756727 0.252507861779801 1 1 1 + 29 0.998891089212400 0.833021293845783 0.251436169913089 1 1 1 + 29 0.999184305712064 0.666049691723088 0.501436273335896 1 1 1 + 29 0.168612881531293 0.833754697915412 0.499124701259031 1 1 1 + 29 0.164620615754792 0.665955474140477 0.752164720222229 1 1 1 + 29 0.999476628024205 0.834318061801979 0.747708920756651 1 1 1 + 29 0.334205718512990 0.001931966500157 0.001119872330916 1 1 1 + 29 0.501628635526562 0.165235910283684 0.996830163258403 1 1 1 + 29 0.501490628734118 0.998106036876840 0.247837987441038 1 1 1 + 29 0.331617357783102 0.167610222208029 0.251733826586628 1 1 1 + 29 0.333908054386075 0.999890346333213 0.500375199774922 1 1 1 + 29 0.501923917682601 0.167732374139252 0.498774862331362 1 1 1 + 29 0.501527299348695 0.998880251755794 0.747533328371964 1 1 1 + 29 0.333792744601490 0.164945347834436 0.751077551017202 1 1 1 + 29 0.331825281049913 0.331207099891546 0.002715188192189 1 1 1 + 29 0.500316630539847 0.499172480232147 0.001712776705531 1 1 1 + 29 0.501000498204820 0.333106111881573 0.247218575633677 1 1 1 + 29 0.333020932238253 0.500328441592559 0.251716180546291 1 1 1 + 29 0.334228578562595 0.335026645706358 0.498427125521454 1 1 1 + 29 0.498655877104210 0.497934141398813 0.502304106397821 1 1 1 + 29 0.501239034721459 0.334654620708986 0.750260047076850 1 1 1 + 29 0.334769725084830 0.499514700471188 0.751754856009346 1 1 1 + 29 0.335001860390475 0.668020380492054 0.002626557945161 1 1 1 + 29 0.500908569992233 0.833394177169034 0.002918760507169 1 1 1 + 29 0.498708947292152 0.667130142717701 0.251156440642737 1 1 1 + 29 0.333990909519924 0.834122131591490 0.252881977963779 1 1 1 + 29 0.334607481274834 0.665323607133129 0.501536145539053 1 1 1 + 29 0.498845264281010 0.834686670162342 0.498423763844628 1 1 1 + 29 0.498350755010298 0.665202258124753 0.752266568494826 1 1 1 + 29 0.334986276596448 0.833702074981827 0.750557775182362 1 1 1 + 29 0.665194975891608 0.000383017030199 0.997384179674916 1 1 1 + 29 0.833168765921577 0.166248425627153 0.001919035534897 1 1 1 + 29 0.832652427517623 0.000946141933303 0.247393455350537 1 1 1 + 29 0.664827876675432 0.166794526919404 0.249111940162889 1 1 1 + 29 0.667558983423882 0.000959495518695 0.498946455355068 1 1 1 + 29 0.833015222273578 0.166573329702130 0.500195934331012 1 1 1 + 29 0.831285310740681 0.998239707943218 0.748874001592054 1 1 1 + 29 0.666784219661783 0.168284917037617 0.752306489550759 1 1 1 + 29 0.668028677837972 0.331901128234472 0.000725446834318 1 1 1 + 29 0.835167357663425 0.499505047108137 0.001377139185952 1 1 1 + 29 0.831278691395027 0.332034542390777 0.248179927429657 1 1 1 + 29 0.665421530830631 0.500903457909054 0.248069011497503 1 1 1 + 29 0.664939392856293 0.334591676040054 0.502887978624456 1 1 1 + 29 0.834235211710134 0.499821886370934 0.498934259352220 1 1 1 + 29 0.834632189344669 0.334945323565690 0.750719876581043 1 1 1 + 29 0.665938350492197 0.501216526551046 0.747233896302482 1 1 1 + 29 0.668229075490903 0.666459468961141 0.997802481749642 1 1 1 + 29 0.833736655051563 0.833668780261683 0.002153239365879 1 1 1 + 29 0.832929803434969 0.668233842511178 0.249540038633858 1 1 1 + 29 0.665141726907668 0.834802544881619 0.251582091464127 1 1 1 + 29 0.668528611854463 0.665387835776453 0.499198029345169 1 1 1 + 29 0.834930235794595 0.831427062234248 0.499787381785915 1 1 1 + 29 0.832809040985158 0.667677753358450 0.751711799096891 1 1 1 + 29 0.667009329640552 0.834806988372599 0.752341449376822 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000688704412475 -0.000375090818402 0.001939001307395 1 1 1 + 29 0.166081281520633 0.168516143315987 -0.001771121678968 1 1 1 + 29 0.164865491039693 -0.000999093190754 0.250307154022429 1 1 1 + 29 0.001433397126557 0.165364294965099 0.252163057844243 1 1 1 + 29 -0.001519688103694 0.000589244230090 0.496816113554861 1 1 1 + 29 0.165422432146691 0.165568399001684 0.498886639092011 1 1 1 + 29 0.168114329786154 -0.000807167196633 0.747588232321670 1 1 1 + 29 0.000997015548574 0.167172694467431 0.747433864496290 1 1 1 + 29 -0.000696184312474 0.332067652348496 0.000407831933264 1 1 1 + 29 0.164699205297428 0.498270786825572 0.002637130599252 1 1 1 + 29 0.168597676159268 0.333469093476917 0.252753276438597 1 1 1 + 29 0.001011219289798 0.501519478501230 0.250857943912032 1 1 1 + 29 0.000348997544099 0.333760012056381 0.502594892197724 1 1 1 + 29 0.165793405795896 0.499100168303822 0.501885706290086 1 1 1 + 29 0.168424408923644 0.333645529493262 0.748501088428243 1 1 1 + 29 -0.001701391915409 0.498030083229721 0.749995230281149 1 1 1 + 29 -0.000304468956090 0.668414958642433 -0.001442037642903 1 1 1 + 29 0.165583462147599 0.831986206643823 -0.001029211818679 1 1 1 + 29 0.167471331949835 0.666374684756727 0.252507861779802 1 1 1 + 29 -0.001108910787600 0.833021293845783 0.251436169913089 1 1 1 + 29 -0.000815694287936 0.666049691723088 0.501436273335896 1 1 1 + 29 0.168612881531293 0.833754697915411 0.499124701259031 1 1 1 + 29 0.164620615754792 0.665955474140478 0.752164720222229 1 1 1 + 29 -0.000523371975795 0.834318061801979 0.747708920756651 1 1 1 + 29 0.334205718512990 0.001931966500156 0.001119872330917 1 1 1 + 29 0.501628635526562 0.165235910283684 -0.003169836741597 1 1 1 + 29 0.501490628734119 -0.001893963123160 0.247837987441038 1 1 1 + 29 0.331617357783102 0.167610222208029 0.251733826586628 1 1 1 + 29 0.333908054386075 -0.000109653666787 0.500375199774922 1 1 1 + 29 0.501923917682601 0.167732374139252 0.498774862331363 1 1 1 + 29 0.501527299348695 -0.001119748244206 0.747533328371964 1 1 1 + 29 0.333792744601490 0.164945347834436 0.751077551017202 1 1 1 + 29 0.331825281049913 0.331207099891546 0.002715188192189 1 1 1 + 29 0.500316630539847 0.499172480232147 0.001712776705531 1 1 1 + 29 0.501000498204820 0.333106111881573 0.247218575633677 1 1 1 + 29 0.333020932238253 0.500328441592559 0.251716180546291 1 1 1 + 29 0.334228578562596 0.335026645706357 0.498427125521454 1 1 1 + 29 0.498655877104210 0.497934141398814 0.502304106397821 1 1 1 + 29 0.501239034721459 0.334654620708986 0.750260047076850 1 1 1 + 29 0.334769725084830 0.499514700471188 0.751754856009346 1 1 1 + 29 0.335001860390475 0.668020380492054 0.002626557945160 1 1 1 + 29 0.500908569992233 0.833394177169034 0.002918760507169 1 1 1 + 29 0.498708947292153 0.667130142717701 0.251156440642737 1 1 1 + 29 0.333990909519924 0.834122131591490 0.252881977963779 1 1 1 + 29 0.334607481274834 0.665323607133129 0.501536145539054 1 1 1 + 29 0.498845264281011 0.834686670162342 0.498423763844628 1 1 1 + 29 0.498350755010298 0.665202258124753 0.752266568494827 1 1 1 + 29 0.334986276596448 0.833702074981827 0.750557775182362 1 1 1 + 29 0.665194975891608 0.000383017030199 -0.002615820325083 1 1 1 + 29 0.833168765921577 0.166248425627152 0.001919035534897 1 1 1 + 29 0.832652427517623 0.000946141933303 0.247393455350537 1 1 1 + 29 0.664827876675432 0.166794526919404 0.249111940162888 1 1 1 + 29 0.667558983423882 0.000959495518695 0.498946455355068 1 1 1 + 29 0.833015222273578 0.166573329702130 0.500195934331012 1 1 1 + 29 0.831285310740681 -0.001760292056782 0.748874001592054 1 1 1 + 29 0.666784219661783 0.168284917037617 0.752306489550759 1 1 1 + 29 0.668028677837972 0.331901128234472 0.000725446834318 1 1 1 + 29 0.835167357663425 0.499505047108137 0.001377139185952 1 1 1 + 29 0.831278691395027 0.332034542390777 0.248179927429657 1 1 1 + 29 0.665421530830631 0.500903457909053 0.248069011497503 1 1 1 + 29 0.664939392856293 0.334591676040055 0.502887978624456 1 1 1 + 29 0.834235211710134 0.499821886370934 0.498934259352220 1 1 1 + 29 0.834632189344669 0.334945323565690 0.750719876581043 1 1 1 + 29 0.665938350492197 0.501216526551046 0.747233896302482 1 1 1 + 29 0.668229075490903 0.666459468961141 -0.002197518250358 1 1 1 + 29 0.833736655051563 0.833668780261683 0.002153239365879 1 1 1 + 29 0.832929803434969 0.668233842511178 0.249540038633858 1 1 1 + 29 0.665141726907668 0.834802544881619 0.251582091464127 1 1 1 + 29 0.668528611854463 0.665387835776453 0.499198029345168 1 1 1 + 29 0.834930235794595 0.831427062234248 0.499787381785915 1 1 1 + 29 0.832809040985158 0.667677753358450 0.751711799096891 1 1 1 + 29 0.667009329640552 0.834806988372599 0.752341449376822 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.096219733067299 -0.056201566411774 0.236151606724170 + 29 0.039710504835556 0.221306415274218 -0.087138253406464 + 29 -0.204629295458968 -0.025168205982081 0.101322489409491 + 29 0.133136368836689 -0.228682674618366 0.132074871052762 + 29 -0.043299911527824 0.116050007400712 -0.217465408727306 + 29 -0.186001798846002 -0.076853929544177 -0.122665409409951 + 29 0.158605376429156 -0.039680846573839 -0.161655357581737 + 29 0.134565751603256 0.149488185015055 -0.153485309792746 + 29 -0.089889019151145 -0.003780850361306 -0.082522054396652 + 29 -0.159929058794707 -0.142804268250464 0.136854751828680 + 29 0.283610194816601 0.005459737384998 0.045088903860337 + 29 0.117342704258070 0.151345890940423 0.001561773302966 + 29 0.064255096966888 0.066352906590329 0.268797387016657 + 29 -0.085933277994858 -0.137939291457303 -0.005894112935167 + 29 0.048367011653162 0.043285261679294 -0.064938151168318 + 29 -0.152366265594304 -0.194503195688592 -0.084243682418819 + 29 0.004351647570300 0.135783176171012 -0.116005969455566 + 29 -0.142988419441407 -0.158596094450431 -0.087208615522769 + 29 0.047158613763692 -0.065478373537506 0.082063066502894 + 29 -0.138875031608696 0.047248552478936 0.034945761602694 + 29 -0.113255127482146 -0.029197078748857 0.016765572872121 + 29 0.157695941918745 0.110131541167572 -0.108472526355882 + 29 -0.214123203765163 0.010046919472641 0.098722725392830 + 29 -0.065410127597322 -0.029251144039556 -0.064687977679899 + 29 0.120063767534740 0.196061131553914 -0.000172662597008 + 29 0.199455276673725 -0.142837914311058 -0.157283586134848 + 29 0.181578711098504 -0.309851618622488 -0.143697448235589 + 29 -0.209199190444941 0.189164540483433 0.030921807072376 + 29 -0.025625891913026 -0.133004938945945 0.087301936281321 + 29 0.197743264178032 0.078922926100978 -0.068928349731854 + 29 0.099945367831742 -0.097145305762001 -0.045467697173706 + 29 -0.041400359476042 -0.182922574549286 0.178751361957273 + 29 -0.190682859484801 -0.157743803151030 0.170528895059621 + 29 0.026443065990452 -0.036930495041150 0.054203853956568 + 29 0.095483370218786 0.008378385399307 -0.085033006037827 + 29 -0.038058765937160 0.012949862557686 0.112802782764528 + 29 0.012901368368445 0.237512236292020 -0.162338026794372 + 29 -0.144010529912872 -0.232050279770210 0.215171213101269 + 29 0.184243187818118 0.166786978103221 -0.148716307106478 + 29 0.219333796189095 -0.017315702048828 -0.115295189168182 + 29 0.221922805580248 0.121816964050702 0.082371110144403 + 29 0.071176522693986 0.042630727361682 0.191055783018638 + 29 -0.187575727983958 0.074470083637960 -0.026457805253720 + 29 0.126143465478427 0.016103517020559 0.194557054901336 + 29 0.145779811428528 -0.071266082475791 -0.050705119120603 + 29 -0.202275224710239 0.198827136928961 -0.187709878440695 + 29 -0.228451764083222 -0.195394830461504 0.106353984816245 + 29 0.104244378893818 0.066361673644166 -0.058468671829844 + 29 -0.176062126400167 0.032063990801556 -0.138131393534481 + 29 -0.082198782468911 0.041693273672819 0.190308484351049 + 29 0.063454592867365 0.068555486887356 -0.139971294873802 + 29 -0.127585440118655 0.040633353161696 -0.051095605772802 + 29 0.008726794623426 0.064576612372619 -0.036888283350368 + 29 0.059439826894928 -0.111630231666832 -0.002212656078789 + 29 -0.211080997354173 -0.209643767233625 -0.064487812721747 + 29 -0.105516448249311 0.088561794466849 0.185129749388798 + 29 0.064545815435448 -0.212695495715935 0.121314205298663 + 29 0.145661697824586 -0.080739545268219 0.022118133133719 + 29 -0.187881049001830 -0.097505577008967 -0.231974420589718 + 29 -0.108475837638792 0.054321434869633 -0.109030851240232 + 29 -0.236552208348402 0.065310120102478 0.207177178588465 + 29 0.100120842200623 0.015116389644630 0.054148687844311 + 29 0.183819687202766 0.172547999960798 0.022922925442681 + 29 -0.145279264733184 0.077105886067478 -0.233188377331407 + 29 0.149299783821038 -0.024956567347094 -0.162809444953706 + 29 0.080494864196390 -0.042116232134285 0.087502646959483 + 29 -0.008921682540773 0.153716634201518 0.025134979717585 + 29 -0.209093805676961 0.169675944965717 0.049952189620296 + 29 0.249934474985303 -0.155058406980967 -0.062821885608667 + 29 0.226452247291496 -0.178195718563787 0.017614380889894 + 29 -0.065577647487917 0.092626336955361 0.061725495468425 + 29 0.091780616811863 0.244387726747346 0.216188735091431 + Velocity (bohr/fs) + 29 -0.002568905247397 -0.001396355688902 0.004793920441706 + 29 -0.002239245806976 0.006918538938748 -0.004440408985445 + 29 -0.006740940441847 -0.003779774794234 0.000729172903893 + 29 0.005379506128109 -0.004835378711376 0.005413722103938 + 29 -0.005748584355442 0.002181730933470 -0.007955626388839 + 29 -0.004634316975592 -0.004131161082904 -0.002760447188307 + 29 0.005420515425480 -0.003045157583979 -0.006027669455915 + 29 0.003720528960705 0.001849361855746 -0.006422153091566 + 29 -0.002598541902394 -0.004803995231079 0.001072281023787 + 29 -0.007391236662585 -0.006496181668918 0.006609236528890 + 29 0.007198314697968 0.000511741353708 0.006946484382479 + 29 0.003783258241163 0.005694594411417 0.002169490819950 + 29 0.001294130301168 0.001587688075776 0.006439071156356 + 29 -0.003273151227968 -0.003351345831852 0.004776420906590 + 29 0.006651335573676 0.001164600009983 -0.003762366524515 + 29 -0.006387336936628 -0.007387411366691 0.000028891906047 + 29 -0.001156542273295 0.006573834699267 -0.003595696420357 + 29 -0.004042104064068 -0.005040003761746 -0.002563008162909 + 29 0.003033409851857 -0.001077172816851 0.006307806756261 + 29 -0.004144840212448 -0.001207169433607 0.003619731979521 + 29 -0.003043023979979 -0.002326688763512 0.003627988519560 + 29 0.007314884427213 0.001546465183026 -0.002163699923589 + 29 -0.007664208751344 -0.002704663686582 0.005433415343934 + 29 -0.001956659744348 0.003752218715211 -0.005769368626296 + 29 0.003254923110089 0.007241504060785 0.002834529897154 + 29 0.006087976567203 -0.005364286593480 -0.007946987390354 + 29 0.005573026113867 -0.007042985106475 -0.005405295897122 + 29 -0.006413878519307 0.003493440873766 0.004370855916700 + 29 0.002194399795951 -0.000353076114562 0.000907114087242 + 29 0.007210659819511 0.004010233216094 -0.003068911715002 + 29 0.005752341663479 -0.004204869908059 -0.006220847356759 + 29 0.001764909714717 -0.006446085181196 0.002642073455938 + 29 -0.005636450214319 -0.008000522569048 0.006792189746301 + 29 0.001189536617891 -0.003125087042118 0.004308963241579 + 29 0.003753136755524 -0.000868468749916 -0.007000364426503 + 29 -0.001169111048406 0.001239456906730 0.004290401604542 + 29 0.003392320621846 0.006314331573469 -0.003904012532657 + 29 -0.005033855395545 -0.007733734833265 0.005730404518733 + 29 0.004616032845098 0.004936466003309 0.000728452866082 + 29 0.005348237185859 -0.001833563029156 0.004497879255742 + 29 0.006227022365662 0.005081053537509 0.006608124071650 + 29 0.003416084312329 0.000210806554077 0.007297627062461 + 29 -0.004811723178229 0.001725471288326 0.002939383502645 + 29 0.002436594548721 0.002986618318859 0.007202399155140 + 29 0.004767251870780 -0.005065051027145 0.003913218458780 + 29 -0.004286041855648 0.005041237751376 -0.003899603564755 + 29 -0.006151223263533 -0.005465155614218 0.005684583146373 + 29 0.006225354819772 0.001366781471206 0.001440062863521 + 29 -0.005504139839219 0.001439346783853 -0.006555444635370 + 29 -0.000586909615400 -0.001607280073764 0.004766541945023 + 29 -0.002616462524563 0.003559131969546 -0.006530926984216 + 29 -0.006920912810499 0.000467596473199 -0.002223655352085 + 29 0.003385052516787 0.003611291590341 -0.002648251523439 + 29 -0.001237669987396 -0.000300234194754 0.000496428993750 + 29 -0.007676861414189 -0.006583479105051 -0.002819197107215 + 29 0.000495772027388 0.006102553239523 0.005751608255030 + 29 0.005141857703638 -0.005338030633071 0.001778022056023 + 29 0.006891890685322 -0.001841115267066 0.003473617351046 + 29 -0.007712088699242 -0.004885574276794 -0.004496295614583 + 29 -0.004675477985286 0.003403326364493 -0.004834770941082 + 29 -0.006446197531679 0.004745978313942 0.007211186454906 + 29 0.003374618438063 -0.000683354020982 -0.002723038904242 + 29 0.004843690333902 0.006038775403942 0.001811677190084 + 29 -0.002695474315695 0.004580747255782 -0.006890317612941 + 29 0.005861543924671 -0.000773097167584 -0.005484020825906 + 29 0.001491264424611 0.001293359022323 0.005408713773303 + 29 -0.001528962029372 0.005878701872847 -0.001175941801877 + 29 -0.005691182151720 0.005498157133832 0.003980009165680 + 29 0.006948458691325 -0.004779559235282 -0.001997612163123 + 29 0.005953988377354 -0.007152802885751 -0.000547260549944 + 29 -0.001960451734515 0.003795060503035 0.004303765961002 + 29 0.001256911533439 0.005478552610312 0.005822397272998 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459302E+06 + 29 0.1661292187E+03 -0.1677746183E+04 0.1899666979E+02 + 29 0.1661586606E+03 -0.1678681929E+04 0.1900057278E+02 + 29 0.1661588775E+03 -0.1678378774E+04 0.1900019208E+02 + 29 0.1661748940E+03 -0.1678936175E+04 0.1900322296E+02 + 29 0.1661924948E+03 -0.1679417098E+04 0.1900517709E+02 + 29 0.1661558716E+03 -0.1677975386E+04 0.1899811497E+02 + 29 0.1661590870E+03 -0.1678831633E+04 0.1900248011E+02 + 29 0.1661485842E+03 -0.1678429307E+04 0.1899939495E+02 + 29 0.1661318844E+03 -0.1677578691E+04 0.1899430657E+02 + 29 0.1661829038E+03 -0.1680527568E+04 0.1900756490E+02 + 29 0.1661858283E+03 -0.1679305946E+04 0.1900441930E+02 + 29 0.1661454863E+03 -0.1678190152E+04 0.1899852051E+02 + 29 0.1661521592E+03 -0.1678025337E+04 0.1899880016E+02 + 29 0.1661509834E+03 -0.1677932992E+04 0.1899827099E+02 + 29 0.1661517275E+03 -0.1678290960E+04 0.1899849821E+02 + 29 0.1661933796E+03 -0.1679255081E+04 0.1900492847E+02 + 29 0.1661600401E+03 -0.1678297822E+04 0.1899963998E+02 + 29 0.1661328387E+03 -0.1678153304E+04 0.1899869015E+02 + 29 0.1661434072E+03 -0.1678170405E+04 0.1899830426E+02 + 29 0.1661557785E+03 -0.1677672725E+04 0.1899724547E+02 + 29 0.1661454797E+03 -0.1677570471E+04 0.1899671683E+02 + 29 0.1661588836E+03 -0.1678464078E+04 0.1899978835E+02 + 29 0.1661538324E+03 -0.1679358027E+04 0.1900275328E+02 + 29 0.1661476557E+03 -0.1678124935E+04 0.1899897661E+02 + 29 0.1661418911E+03 -0.1678730602E+04 0.1899887185E+02 + 29 0.1661933089E+03 -0.1680069288E+04 0.1900680546E+02 + 29 0.1661933975E+03 -0.1679593478E+04 0.1900583958E+02 + 29 0.1661453422E+03 -0.1678690526E+04 0.1899862446E+02 + 29 0.1661274319E+03 -0.1676923938E+04 0.1899341687E+02 + 29 0.1661470462E+03 -0.1678871835E+04 0.1900084201E+02 + 29 0.1661788611E+03 -0.1679029252E+04 0.1900268986E+02 + 29 0.1661324903E+03 -0.1678200251E+04 0.1899733402E+02 + 29 0.1661934372E+03 -0.1680473756E+04 0.1900908271E+02 + 29 0.1661302117E+03 -0.1677528067E+04 0.1899549920E+02 + 29 0.1661484054E+03 -0.1678376149E+04 0.1899846258E+02 + 29 0.1661338647E+03 -0.1677355509E+04 0.1899369821E+02 + 29 0.1661643188E+03 -0.1678515786E+04 0.1899941417E+02 + 29 0.1662113356E+03 -0.1679817937E+04 0.1900698749E+02 + 29 0.1661416759E+03 -0.1677920030E+04 0.1899609809E+02 + 29 0.1661349770E+03 -0.1678052468E+04 0.1899642961E+02 + 29 0.1661758395E+03 -0.1679635387E+04 0.1900566558E+02 + 29 0.1661616184E+03 -0.1678428974E+04 0.1899920295E+02 + 29 0.1661384505E+03 -0.1677703549E+04 0.1899567544E+02 + 29 0.1661696175E+03 -0.1678499754E+04 0.1900097134E+02 + 29 0.1661590156E+03 -0.1678449476E+04 0.1899973650E+02 + 29 0.1661574684E+03 -0.1678343459E+04 0.1899950076E+02 + 29 0.1661665494E+03 -0.1679399473E+04 0.1900382923E+02 + 29 0.1661371119E+03 -0.1677937303E+04 0.1899657815E+02 + 29 0.1661759888E+03 -0.1678643644E+04 0.1900079273E+02 + 29 0.1661352745E+03 -0.1677523450E+04 0.1899502592E+02 + 29 0.1661660345E+03 -0.1678440910E+04 0.1899996064E+02 + 29 0.1661569256E+03 -0.1678102401E+04 0.1899829730E+02 + 29 0.1661313827E+03 -0.1677608730E+04 0.1899535828E+02 + 29 0.1661044920E+03 -0.1676969663E+04 0.1899177961E+02 + 29 0.1661769663E+03 -0.1679731709E+04 0.1900675913E+02 + 29 0.1661623954E+03 -0.1678593410E+04 0.1900065448E+02 + 29 0.1661614540E+03 -0.1678237921E+04 0.1899931442E+02 + 29 0.1661512915E+03 -0.1678475411E+04 0.1900023193E+02 + 29 0.1661733785E+03 -0.1679595226E+04 0.1900537683E+02 + 29 0.1661397066E+03 -0.1678306946E+04 0.1899933347E+02 + 29 0.1661885996E+03 -0.1679835863E+04 0.1900645412E+02 + 29 0.1661298489E+03 -0.1677350418E+04 0.1899443890E+02 + 29 0.1661627962E+03 -0.1678454910E+04 0.1900115557E+02 + 29 0.1661663947E+03 -0.1678798216E+04 0.1900088354E+02 + 29 0.1661540512E+03 -0.1678566448E+04 0.1900074431E+02 + 29 0.1661533040E+03 -0.1677697017E+04 0.1899708260E+02 + 29 0.1661507468E+03 -0.1677813615E+04 0.1899893512E+02 + 29 0.1661655387E+03 -0.1678870939E+04 0.1900171450E+02 + 29 0.1661451620E+03 -0.1678877734E+04 0.1900060277E+02 + 29 0.1661785941E+03 -0.1679076320E+04 0.1900413227E+02 + 29 0.1661523472E+03 -0.1677806679E+04 0.1899699158E+02 + 29 0.1661495854E+03 -0.1678550322E+04 0.1899945196E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6000000000E+01, Etot,Ep,Ek (eV) = -0.3576787407E+06 -0.3576825765E+06 0.3835789266E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6000000000E+01 0.41215E+03 0.30000E+03 0.51997E+03 0.10000E+03 0.31198E+04 + TOTAL MOMENTUM + 0.66469E+00 -0.62559E+00 0.27811E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5427527647E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.735039E+03 -0.220142E+00 -0.293517E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.220158E+00 0.734915E+03 -0.320208E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.293520E+00 -0.320190E+00 0.735022E+03 + Pressure Internal(Hartree/bohr^3) + -0.4682855892E-02 0.1402551203E-05 0.1869975219E-05 + 0.1402551203E-05 -0.4682067243E-02 0.2039952937E-05 + 0.1869975219E-05 0.2039952937E-05 -0.4682744675E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999189943315121 0.999558974122996 0.002278097422752 1 1 1 + 29 0.165974638385887 0.168843231893473 0.997913408251507 1 1 1 + 29 0.164546721964180 0.998821540927610 0.250358046218809 1 1 1 + 29 0.001687996789732 0.165136209399449 0.252547406387508 1 1 1 + 29 0.998207552987182 0.000692066893984 0.496251546933932 1 1 1 + 29 0.165203598884115 0.165372703230133 0.498691240342586 1 1 1 + 29 0.168370699436518 0.999048463133364 0.747160449499774 1 1 1 + 29 0.001172802728740 0.167259495713179 0.746977888690347 1 1 1 + 29 0.999181011414794 0.331839485872133 0.000485098016213 1 1 1 + 29 0.164349234356835 0.497963211908717 0.003106610607706 1 1 1 + 29 0.168937618879442 0.333493363370567 0.253247747595087 1 1 1 + 29 0.001190106508720 0.501788917811992 0.251012505878321 1 1 1 + 29 0.000410020551072 0.333834964588751 0.503050864706107 1 1 1 + 29 0.165638529498213 0.498941941137139 0.502226092722175 1 1 1 + 29 0.168740013693061 0.333700546267409 0.748233696839170 1 1 1 + 29 0.997996270183920 0.497680535602232 0.749998171918170 1 1 1 + 29 0.999640564123893 0.668726271193132 0.998302981479458 1 1 1 + 29 0.165392458799725 0.831747911480067 0.998789085489249 1 1 1 + 29 0.167615091339205 0.666323975919779 0.252956438961245 1 1 1 + 29 0.998695177085721 0.832963622332961 0.251693713038427 1 1 1 + 29 0.999040551537342 0.665939376527191 0.501694595316442 1 1 1 + 29 0.168959241296398 0.833827386402146 0.498971672561434 1 1 1 + 29 0.164258057178983 0.665826930647210 0.752550821532472 1 1 1 + 29 0.999384142509362 0.834496499042221 0.747298525687736 1 1 1 + 29 0.334359490454429 0.002274572548651 0.001321837160897 1 1 1 + 29 0.501916424550201 0.164982101354102 0.996265581335638 1 1 1 + 29 0.501754082200377 0.997773655792132 0.247454361103600 1 1 1 + 29 0.331314156296682 0.167774841012166 0.252044930205131 1 1 1 + 29 0.334012468880825 0.999874504445894 0.500438917420664 1 1 1 + 29 0.502265046854591 0.167922311300044 0.498556921900018 1 1 1 + 29 0.501799840885763 0.998681196566184 0.747090563531967 1 1 1 + 29 0.333876868272343 0.164640432885846 0.751263927617622 1 1 1 + 29 0.331558878518743 0.330828172203298 0.003197350816178 1 1 1 + 29 0.500372949514782 0.499024294641051 0.002019226363099 1 1 1 + 29 0.501178107389770 0.333064800501824 0.246720684174227 1 1 1 + 29 0.332965664663340 0.500387226106131 0.252020693422445 1 1 1 + 29 0.334389625841517 0.335324920792461 0.498150662482733 1 1 1 + 29 0.498417772065815 0.497568405565898 0.502710147838184 1 1 1 + 29 0.501457011765374 0.334887940522808 0.750313508930677 1 1 1 + 29 0.335022237092840 0.499427726039573 0.752076542842896 1 1 1 + 29 0.335296097173624 0.668260882564729 0.003096529799288 1 1 1 + 29 0.501070338826710 0.833403892707758 0.003436720865672 1 1 1 + 29 0.498481698118429 0.667211583318260 0.251366151920949 1 1 1 + 29 0.334105767836736 0.834263885370116 0.253393116539906 1 1 1 + 29 0.334832910108437 0.665083511933240 0.501815497673407 1 1 1 + 29 0.498643088034164 0.834924742801071 0.498147880902417 1 1 1 + 29 0.498060164359097 0.664944025126414 0.752670485763478 1 1 1 + 29 0.335281256523928 0.833766534245559 0.750660993947373 1 1 1 + 29 0.664934756017502 0.000451162870633 0.996918545773382 1 1 1 + 29 0.833141461750147 0.166171787419823 0.002256661443200 1 1 1 + 29 0.832527700416372 0.001114723940698 0.246929587641808 1 1 1 + 29 0.664500020401783 0.166816454104215 0.248954038145215 1 1 1 + 29 0.667719714635611 0.001130582946946 0.498758151521784 1 1 1 + 29 0.832956016770229 0.166559848470822 0.500231328574595 1 1 1 + 29 0.830922129895782 0.997928453425452 0.748673807023426 1 1 1 + 29 0.666808506519665 0.168574173402343 0.752714356679148 1 1 1 + 29 0.668272468367138 0.331649054654954 0.000850860998382 1 1 1 + 29 0.835493709047756 0.499418157155288 0.001624405963465 1 1 1 + 29 0.830913675106589 0.331803155818621 0.247861993587379 1 1 1 + 29 0.665200200630712 0.501064738518501 0.247725672236915 1 1 1 + 29 0.664634847342609 0.334816656699700 0.503399611017392 1 1 1 + 29 0.834394808621532 0.499789320975041 0.498739672575845 1 1 1 + 29 0.834860983226831 0.335230963534015 0.750848720064953 1 1 1 + 29 0.665811328941835 0.501433576197464 0.746745398782547 1 1 1 + 29 0.668506459310602 0.666422920743037 0.997413446520327 1 1 1 + 29 0.833806928571756 0.833730509970622 0.002537698276412 1 1 1 + 29 0.832857239090303 0.668512010478986 0.249455988163107 1 1 1 + 29 0.664872853232231 0.835062525200888 0.251865147389778 1 1 1 + 29 0.668856921582636 0.665161887175199 0.499056356042607 1 1 1 + 29 0.835211471633354 0.831088544703164 0.499748204300153 1 1 1 + 29 0.832716376518969 0.667857373914031 0.752017799599672 1 1 1 + 29 0.667068392379546 0.835065515367529 0.752754034724775 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000810056684880 -0.000441025877003 0.002278097422752 1 1 1 + 29 0.165974638385887 0.168843231893472 -0.002086591748493 1 1 1 + 29 0.164546721964180 -0.001178459072390 0.250358046218809 1 1 1 + 29 0.001687996789732 0.165136209399449 0.252547406387509 1 1 1 + 29 -0.001792447012818 0.000692066893984 0.496251546933932 1 1 1 + 29 0.165203598884115 0.165372703230133 0.498691240342586 1 1 1 + 29 0.168370699436518 -0.000951536866636 0.747160449499775 1 1 1 + 29 0.001172802728740 0.167259495713179 0.746977888690347 1 1 1 + 29 -0.000818988585207 0.331839485872133 0.000485098016212 1 1 1 + 29 0.164349234356835 0.497963211908717 0.003106610607705 1 1 1 + 29 0.168937618879441 0.333493363370567 0.253247747595087 1 1 1 + 29 0.001190106508720 0.501788917811992 0.251012505878321 1 1 1 + 29 0.000410020551072 0.333834964588751 0.503050864706107 1 1 1 + 29 0.165638529498213 0.498941941137139 0.502226092722175 1 1 1 + 29 0.168740013693061 0.333700546267409 0.748233696839170 1 1 1 + 29 -0.002003729816080 0.497680535602232 0.749998171918170 1 1 1 + 29 -0.000359435876107 0.668726271193132 -0.001697018520542 1 1 1 + 29 0.165392458799725 0.831747911480067 -0.001210914510751 1 1 1 + 29 0.167615091339205 0.666323975919779 0.252956438961246 1 1 1 + 29 -0.001304822914279 0.832963622332961 0.251693713038426 1 1 1 + 29 -0.000959448462658 0.665939376527191 0.501694595316442 1 1 1 + 29 0.168959241296399 0.833827386402146 0.498971672561434 1 1 1 + 29 0.164258057178983 0.665826930647210 0.752550821532472 1 1 1 + 29 -0.000615857490638 0.834496499042221 0.747298525687737 1 1 1 + 29 0.334359490454429 0.002274572548651 0.001321837160897 1 1 1 + 29 0.501916424550201 0.164982101354103 -0.003734418664362 1 1 1 + 29 0.501754082200377 -0.002226344207868 0.247454361103600 1 1 1 + 29 0.331314156296682 0.167774841012167 0.252044930205131 1 1 1 + 29 0.334012468880825 -0.000125495554106 0.500438917420664 1 1 1 + 29 0.502265046854591 0.167922311300044 0.498556921900018 1 1 1 + 29 0.501799840885763 -0.001318803433816 0.747090563531967 1 1 1 + 29 0.333876868272343 0.164640432885846 0.751263927617622 1 1 1 + 29 0.331558878518743 0.330828172203298 0.003197350816178 1 1 1 + 29 0.500372949514782 0.499024294641051 0.002019226363098 1 1 1 + 29 0.501178107389771 0.333064800501824 0.246720684174228 1 1 1 + 29 0.332965664663340 0.500387226106131 0.252020693422445 1 1 1 + 29 0.334389625841517 0.335324920792461 0.498150662482733 1 1 1 + 29 0.498417772065815 0.497568405565898 0.502710147838184 1 1 1 + 29 0.501457011765374 0.334887940522808 0.750313508930677 1 1 1 + 29 0.335022237092840 0.499427726039573 0.752076542842896 1 1 1 + 29 0.335296097173624 0.668260882564729 0.003096529799288 1 1 1 + 29 0.501070338826709 0.833403892707758 0.003436720865672 1 1 1 + 29 0.498481698118429 0.667211583318261 0.251366151920949 1 1 1 + 29 0.334105767836736 0.834263885370116 0.253393116539906 1 1 1 + 29 0.334832910108437 0.665083511933240 0.501815497673408 1 1 1 + 29 0.498643088034164 0.834924742801072 0.498147880902417 1 1 1 + 29 0.498060164359097 0.664944025126414 0.752670485763478 1 1 1 + 29 0.335281256523928 0.833766534245560 0.750660993947373 1 1 1 + 29 0.664934756017501 0.000451162870632 -0.003081454226618 1 1 1 + 29 0.833141461750147 0.166171787419823 0.002256661443200 1 1 1 + 29 0.832527700416372 0.001114723940698 0.246929587641808 1 1 1 + 29 0.664500020401783 0.166816454104215 0.248954038145214 1 1 1 + 29 0.667719714635612 0.001130582946946 0.498758151521784 1 1 1 + 29 0.832956016770229 0.166559848470822 0.500231328574595 1 1 1 + 29 0.830922129895782 -0.002071546574548 0.748673807023425 1 1 1 + 29 0.666808506519665 0.168574173402343 0.752714356679148 1 1 1 + 29 0.668272468367139 0.331649054654954 0.000850860998382 1 1 1 + 29 0.835493709047755 0.499418157155288 0.001624405963465 1 1 1 + 29 0.830913675106589 0.331803155818621 0.247861993587379 1 1 1 + 29 0.665200200630712 0.501064738518500 0.247725672236915 1 1 1 + 29 0.664634847342609 0.334816656699700 0.503399611017392 1 1 1 + 29 0.834394808621532 0.499789320975041 0.498739672575845 1 1 1 + 29 0.834860983226831 0.335230963534015 0.750848720064953 1 1 1 + 29 0.665811328941835 0.501433576197464 0.746745398782547 1 1 1 + 29 0.668506459310602 0.666422920743037 -0.002586553479673 1 1 1 + 29 0.833806928571756 0.833730509970623 0.002537698276412 1 1 1 + 29 0.832857239090303 0.668512010478986 0.249455988163107 1 1 1 + 29 0.664872853232231 0.835062525200888 0.251865147389778 1 1 1 + 29 0.668856921582636 0.665161887175199 0.499056356042607 1 1 1 + 29 0.835211471633354 0.831088544703163 0.499748204300153 1 1 1 + 29 0.832716376518969 0.667857373914031 0.752017799599672 1 1 1 + 29 0.667068392379546 0.835065515367529 0.752754034724775 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.114651067137268 -0.066751635487819 0.280779452353112 + 29 0.044036810203443 0.264224454567557 -0.105714097997695 + 29 -0.242494071878732 -0.030816837750800 0.120169725337584 + 29 0.159479025148814 -0.272066478621445 0.160520607766655 + 29 -0.051051488996444 0.139658412150415 -0.260013578431979 + 29 -0.218553740946540 -0.091709392170184 -0.145558246039091 + 29 0.191304235474970 -0.048582615124989 -0.194032856120174 + 29 0.158310091447716 0.178308223761018 -0.184288130170968 + 29 -0.107851384260816 -0.010030167464538 -0.097518587432706 + 29 -0.190472210551336 -0.168154136484650 0.163912954035196 + 29 0.338031541602762 0.006460116508102 0.059531829822732 + 29 0.138181400858135 0.180997065257765 0.004946100154785 + 29 0.073424652558366 0.077586207859707 0.319578254808794 + 29 -0.101476491241848 -0.165162793560495 -0.005751113628378 + 29 0.062314862424816 0.050543798534299 -0.081661748148838 + 29 -0.185238031367654 -0.233554146715178 -0.101005504751017 + 29 0.003501792354082 0.167811801107796 -0.136335374083116 + 29 -0.169471566319457 -0.188939181015842 -0.102916267422779 + 29 0.055185564034127 -0.077227559740647 0.102654570644622 + 29 -0.166420644312106 0.051932848246964 0.041988454406134 + 29 -0.136370058506824 -0.034482730559108 0.018905923538340 + 29 0.192230517019662 0.130236561431693 -0.130505015592626 + 29 -0.253110229647399 0.015016811742950 0.116404344791829 + 29 -0.078751998804900 -0.035935746868171 -0.078547258100439 + 29 0.140226331716030 0.230415410581121 0.000454290123181 + 29 0.238033992353069 -0.170394530470771 -0.186333326855364 + 29 0.213900577706059 -0.366774015797751 -0.170064628025031 + 29 -0.248873562422743 0.223062063847092 0.040679106211746 + 29 -0.031955322370159 -0.158573458662587 0.104067615363189 + 29 0.234967165577390 0.095243915290019 -0.083128850434671 + 29 0.119216572034513 -0.119015944942829 -0.059540094017488 + 29 -0.048603058573532 -0.217248180257219 0.206372555452258 + 29 -0.225896453251845 -0.189909195759903 0.201735137195233 + 29 0.033801840816245 -0.046880435571139 0.069466004049717 + 29 0.114284745936413 0.012004555601140 -0.105762946399633 + 29 -0.042955632449672 0.016318042039310 0.139439963509625 + 29 0.014794361352451 0.281143938776497 -0.191410348723590 + 29 -0.173035981923805 -0.275285036530638 0.252834276330804 + 29 0.217360004773072 0.201027110753661 -0.176258405345353 + 29 0.263190947095057 -0.023432110868609 -0.136718633928113 + 29 0.262904270917714 0.145063600773472 0.101315928663074 + 29 0.086103267918372 0.051504129945164 0.229498388435453 + 29 -0.223565647319775 0.086682666814809 -0.030942756129986 + 29 0.147575617545255 0.021469993569398 0.236167367493192 + 29 0.172667842217212 -0.086083568861807 -0.059324604449658 + 29 -0.240353823093057 0.234225645329066 -0.221802419278510 + 29 -0.269701703235425 -0.229617545244541 0.125286846975243 + 29 0.124226489738561 0.079660318517956 -0.070471923376083 + 29 -0.209364272018374 0.037756444822534 -0.165718305025715 + 29 -0.097105494559081 0.050696200029031 0.226861827476205 + 29 0.071523515834680 0.083189605890903 -0.169493012174860 + 29 -0.152017609001887 0.048128625476541 -0.059029268839977 + 29 0.015081226622463 0.079967770414933 -0.045344712328622 + 29 0.067809429301773 -0.131559223435992 -0.002370814683637 + 29 -0.252822655848798 -0.246509014145313 -0.075335665802737 + 29 -0.122876004482070 0.109601009087079 0.221972235365874 + 29 0.081173335823645 -0.255218186685223 0.143593491487012 + 29 0.174031499193465 -0.096307824339122 0.026385303937756 + 29 -0.222780229476333 -0.117610077729739 -0.274287581050596 + 29 -0.131891439947111 0.068264443900252 -0.132752855044222 + 29 -0.278375593801713 0.076328014879871 0.247304664844857 + 29 0.120458078559549 0.020340390827623 0.062228821227905 + 29 0.221098664777754 0.204743582865167 0.027874684475294 + 29 -0.171309393870319 0.091029865806025 -0.275935956025451 + 29 0.180575992062416 -0.027475764478750 -0.191329373403182 + 29 0.096389449686539 -0.051019302805733 0.107977735060639 + 29 -0.009734135784836 0.184927426805137 0.029574293645349 + 29 -0.250588954553524 0.202229280162424 0.059676180894074 + 29 0.297606087025330 -0.182822409957180 -0.074051302469691 + 29 0.268078771912494 -0.215891161796273 0.018389949896001 + 29 -0.079224793725782 0.112203094767832 0.075386161679678 + 29 0.108251552518976 0.290619368199959 0.257059229628966 + Velocity (bohr/fs) + 29 -0.002414897213694 -0.001311476592764 0.004489243892388 + 29 -0.002142455888707 0.006515299346272 -0.004198230532915 + 29 -0.006351683817171 -0.003588770291205 0.000662831144989 + 29 0.005077853590630 -0.004530958366306 0.005110414253514 + 29 -0.005456800837386 0.002040208597402 -0.007503256864662 + 29 -0.004353105959791 -0.003907368897175 -0.002589128376017 + 29 0.005108855106195 -0.002885233938762 -0.005685777615227 + 29 0.003499233736816 0.001713854651413 -0.006063652481233 + 29 -0.002444935773232 -0.004569261005317 0.001045521903530 + 29 -0.006984006675455 -0.006137847416658 0.006246850226911 + 29 0.006762463388186 0.000485273816760 0.006595213238200 + 29 0.003564151944790 0.005372111380725 0.002063446613917 + 29 0.001212143497830 0.001490599275529 0.006044669508834 + 29 -0.003088299796999 -0.003146509617812 0.004546586485770 + 29 0.006313518810113 0.001095028775171 -0.003559520671097 + 29 -0.006030547189616 -0.006969495868720 0.000053424390262 + 29 -0.001101595800088 0.006212768181574 -0.003386124887412 + 29 -0.003802483824803 -0.004747115355541 -0.002412190071304 + 29 0.002872084374824 -0.001004996135967 0.005976273259563 + 29 -0.003901244309797 -0.001162554354422 0.003433550502698 + 29 -0.002860615095038 -0.002205023410079 0.003447183199482 + 29 0.006911420924978 0.001437875179061 -0.002025393482139 + 29 -0.007227395530209 -0.002577104719267 0.005139997775585 + 29 -0.001841659416040 0.003579512138752 -0.005469734776983 + 29 0.003060752671383 0.006830880500334 0.002697129598759 + 29 0.005731711123337 -0.005060485461653 -0.007513775535643 + 29 0.005247595962737 -0.006606963982679 -0.005099433319058 + 29 -0.006038938486330 0.003266442681246 0.004149021687770 + 29 0.002096120179776 -0.000295148753424 0.000836366124582 + 29 0.006800658299444 0.003791516752776 -0.002898906618619 + 29 0.005442904144173 -0.003970842686353 -0.005904686285650 + 29 0.001691981825638 -0.006077689977785 0.002460126433870 + 29 -0.005304992800397 -0.007564151406164 0.006410928963932 + 29 0.001123458322617 -0.002961913326858 0.004082839317522 + 29 0.003541895410806 -0.000829236248716 -0.006634418805258 + 29 -0.001101115102604 0.001175295877005 0.004047178569770 + 29 0.003224052239219 0.005935734644500 -0.003665304326455 + 29 -0.004745532985787 -0.007287938624428 0.005387195069036 + 29 0.004336121167269 0.004645756239052 0.000738644571105 + 29 0.005021514990246 -0.001739004665621 0.004315191532614 + 29 0.005857392080123 0.004797466521645 0.006262181515918 + 29 0.003228524188669 0.000187413192689 0.006885112848368 + 29 -0.004520993150651 0.001619295840340 0.002804976803782 + 29 0.002280200293040 0.002836627439747 0.006793075961893 + 29 0.004491652883577 -0.004797572455595 0.003738987298677 + 29 -0.004016378380077 0.004736318159231 -0.003653302761117 + 29 -0.005783400661672 -0.005140818585841 0.005376682304558 + 29 0.005891692022921 0.001280106193387 0.001388327722248 + 29 -0.005183455185732 0.001359822272233 -0.006195233639478 + 29 -0.000533367699539 -0.001542324910456 0.004477157416812 + 29 -0.002508564417081 0.003365414567701 -0.006171118134516 + 29 -0.006546385513446 0.000432511248791 -0.002100481250300 + 29 0.003217680576208 0.003416054551268 -0.002508406073852 + 29 -0.001195506006724 -0.000251641394684 0.000473013751490 + 29 -0.007239901174800 -0.006200589026422 -0.002663005710368 + 29 0.000503719094599 0.005779084140019 0.005415897008531 + 29 0.004872285217908 -0.005013848412147 0.001654775604447 + 29 0.006513157673971 -0.001727110681085 0.003298496521525 + 29 -0.007280874621199 -0.004618706598617 -0.004207535452990 + 29 -0.004415256627395 0.003221241205001 -0.004566631989152 + 29 -0.006061732324889 0.004496161372825 0.006798111687121 + 29 0.003180206653471 -0.000655202300487 -0.002607372269593 + 29 0.004552282328818 0.005693321167854 0.001716772564329 + 29 -0.002520533579903 0.004335228049118 -0.006485142830128 + 29 0.005531315921313 -0.000728293126026 -0.005168691008596 + 29 0.001394236381333 0.001243720863202 0.005119243531103 + 29 -0.001452257186880 0.005546414947185 -0.001126614464290 + 29 -0.005351038490316 0.005179655197348 0.003771791938078 + 29 0.006535088606916 -0.004500643434041 -0.001881647647707 + 29 0.005596230844798 -0.006751011920000 -0.000525780547932 + 29 -0.001845178010851 0.003582478894467 0.004076012211701 + 29 0.001167999782722 0.005138168473399 0.005473995987548 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459241E+06 + 29 0.1661504536E+03 -0.1678979947E+04 0.1900436329E+02 + 29 0.1661574027E+03 -0.1678368231E+04 0.1899922839E+02 + 29 0.1661589514E+03 -0.1678443740E+04 0.1900066204E+02 + 29 0.1661566285E+03 -0.1678107681E+04 0.1899842186E+02 + 29 0.1661615204E+03 -0.1677816636E+04 0.1899592278E+02 + 29 0.1661732956E+03 -0.1678654942E+04 0.1900268874E+02 + 29 0.1661424615E+03 -0.1678263493E+04 0.1899891954E+02 + 29 0.1661469003E+03 -0.1678616094E+04 0.1900046996E+02 + 29 0.1661698542E+03 -0.1679096148E+04 0.1900446867E+02 + 29 0.1661250741E+03 -0.1677490129E+04 0.1898960353E+02 + 29 0.1661618274E+03 -0.1677768941E+04 0.1899549033E+02 + 29 0.1661538303E+03 -0.1678698947E+04 0.1900183556E+02 + 29 0.1661653038E+03 -0.1678666524E+04 0.1900295395E+02 + 29 0.1661660701E+03 -0.1678671006E+04 0.1900284431E+02 + 29 0.1661617808E+03 -0.1678506340E+04 0.1900010439E+02 + 29 0.1661651922E+03 -0.1677872890E+04 0.1899681766E+02 + 29 0.1661652146E+03 -0.1678516550E+04 0.1900146346E+02 + 29 0.1661425896E+03 -0.1678763798E+04 0.1900281719E+02 + 29 0.1661520921E+03 -0.1678691844E+04 0.1900144857E+02 + 29 0.1661789952E+03 -0.1678914673E+04 0.1900510814E+02 + 29 0.1661702037E+03 -0.1678926379E+04 0.1900500970E+02 + 29 0.1661570780E+03 -0.1678535274E+04 0.1900023051E+02 + 29 0.1661289214E+03 -0.1678113968E+04 0.1899546118E+02 + 29 0.1661600360E+03 -0.1678713697E+04 0.1900340293E+02 + 29 0.1661432651E+03 -0.1678550209E+04 0.1899824148E+02 + 29 0.1661477152E+03 -0.1677467046E+04 0.1899164065E+02 + 29 0.1661576138E+03 -0.1677576522E+04 0.1899380787E+02 + 29 0.1661493991E+03 -0.1678513974E+04 0.1899818641E+02 + 29 0.1661785783E+03 -0.1679295333E+04 0.1900834122E+02 + 29 0.1661351189E+03 -0.1678314890E+04 0.1899725090E+02 + 29 0.1661593540E+03 -0.1677976238E+04 0.1899620201E+02 + 29 0.1661482821E+03 -0.1678793287E+04 0.1900137986E+02 + 29 0.1661328575E+03 -0.1677277737E+04 0.1898994832E+02 + 29 0.1661617865E+03 -0.1678975352E+04 0.1900456231E+02 + 29 0.1661594792E+03 -0.1678476816E+04 0.1899955626E+02 + 29 0.1661804679E+03 -0.1679141515E+04 0.1900530982E+02 + 29 0.1661642047E+03 -0.1678367199E+04 0.1899828254E+02 + 29 0.1661696011E+03 -0.1677484289E+04 0.1899310479E+02 + 29 0.1661707520E+03 -0.1678726363E+04 0.1900178096E+02 + 29 0.1661601887E+03 -0.1678762732E+04 0.1900189736E+02 + 29 0.1661385768E+03 -0.1677847524E+04 0.1899503532E+02 + 29 0.1661720728E+03 -0.1678462491E+04 0.1900032595E+02 + 29 0.1661652762E+03 -0.1678868829E+04 0.1900288251E+02 + 29 0.1661673177E+03 -0.1678309194E+04 0.1900014100E+02 + 29 0.1661605375E+03 -0.1678496627E+04 0.1900016634E+02 + 29 0.1661629616E+03 -0.1678525180E+04 0.1900091535E+02 + 29 0.1661397935E+03 -0.1677883399E+04 0.1899497927E+02 + 29 0.1661585752E+03 -0.1678856949E+04 0.1900267992E+02 + 29 0.1661779502E+03 -0.1678170891E+04 0.1899877793E+02 + 29 0.1661695488E+03 -0.1679099772E+04 0.1900510370E+02 + 29 0.1661624774E+03 -0.1678458595E+04 0.1899977652E+02 + 29 0.1661739773E+03 -0.1678582279E+04 0.1900179555E+02 + 29 0.1661640010E+03 -0.1678954604E+04 0.1900402415E+02 + 29 0.1661600395E+03 -0.1679584097E+04 0.1900839876E+02 + 29 0.1661311759E+03 -0.1677733820E+04 0.1899460336E+02 + 29 0.1661621679E+03 -0.1678327236E+04 0.1899956629E+02 + 29 0.1661695528E+03 -0.1678435366E+04 0.1900077404E+02 + 29 0.1661503634E+03 -0.1678516939E+04 0.1900086923E+02 + 29 0.1661313632E+03 -0.1677851037E+04 0.1899429493E+02 + 29 0.1661451950E+03 -0.1678612014E+04 0.1900151623E+02 + 29 0.1661456612E+03 -0.1677618254E+04 0.1899309835E+02 + 29 0.1661683849E+03 -0.1679216608E+04 0.1900623571E+02 + 29 0.1661584845E+03 -0.1678338422E+04 0.1900036335E+02 + 29 0.1661606067E+03 -0.1678307632E+04 0.1899828003E+02 + 29 0.1661477013E+03 -0.1678441430E+04 0.1899993550E+02 + 29 0.1661763957E+03 -0.1678852667E+04 0.1900434805E+02 + 29 0.1661658175E+03 -0.1678719309E+04 0.1900460842E+02 + 29 0.1661534414E+03 -0.1678231072E+04 0.1899803370E+02 + 29 0.1661345139E+03 -0.1678420972E+04 0.1899799050E+02 + 29 0.1661565444E+03 -0.1678003500E+04 0.1899802480E+02 + 29 0.1661742509E+03 -0.1678851349E+04 0.1900351569E+02 + 29 0.1661525728E+03 -0.1678492774E+04 0.1899967056E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7000000000E+01, Etot,Ep,Ek (eV) = -0.3576791334E+06 -0.3576825053E+06 0.3371853243E+01, SCF = 3 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7000000000E+01 0.36230E+03 0.30000E+03 0.49745E+03 0.10000E+03 0.34821E+04 + TOTAL MOMENTUM + 0.62953E+00 -0.59186E+00 0.26338E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5683739276E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731816E+03 -0.141984E+00 -0.362319E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.141949E+00 0.731469E+03 -0.380188E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.362318E+00 -0.380171E+00 0.731754E+03 + Pressure Internal(Hartree/bohr^3) + -0.4662319150E-02 0.9044520222E-06 0.2308292076E-05 + 0.9044520222E-06 -0.4660111476E-02 0.2422083576E-05 + 0.2308292076E-05 0.2422083576E-05 -0.4661928119E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999076306586167 0.999497291917770 0.002594260835508 1 1 1 + 29 0.165872803260405 0.169150134559278 0.997616095718026 1 1 1 + 29 0.164247420908727 0.998651690477366 0.250403902257476 1 1 1 + 29 0.001927513289157 0.164923396124496 0.252908984711326 1 1 1 + 29 0.997949321106257 0.000787773003135 0.495720922322150 1 1 1 + 29 0.164998839781560 0.165188180452473 0.498508724441223 1 1 1 + 29 0.168611462646583 0.998912076240268 0.746758324202081 1 1 1 + 29 0.001337519250624 0.167339466365930 0.746548800962489 1 1 1 + 29 0.999065903691737 0.331623026351789 0.000560438520378 1 1 1 + 29 0.164019605045776 0.497673524703296 0.003548934063265 1 1 1 + 29 0.169255718459908 0.333516314538310 0.253715927704124 1 1 1 + 29 0.001358040057756 0.502042228323203 0.251159128941612 1 1 1 + 29 0.000466948895586 0.333905059403819 0.503477184936747 1 1 1 + 29 0.165492889284852 0.498793987507115 0.502549335664343 1 1 1 + 29 0.169038765291207 0.333752084636428 0.747981533266804 1 1 1 + 29 0.997711787140953 0.497351894996751 0.750003028218083 1 1 1 + 29 0.999588336876185 0.669019511160187 0.998063716410776 1 1 1 + 29 0.165213449762971 0.831524273982505 0.998618699819509 1 1 1 + 29 0.167750808954168 0.666276890516450 0.253380171257702 1 1 1 + 29 0.998511466635003 0.832908167918427 0.251937338202468 1 1 1 + 29 0.998905944761278 0.665835125137741 0.501939431482514 1 1 1 + 29 0.169285418603230 0.833894614782468 0.498829070545003 1 1 1 + 29 0.163917331801988 0.665704701038856 0.752914965162728 1 1 1 + 29 0.999297419689969 0.834666377240857 0.746910546706413 1 1 1 + 29 0.334503554466244 0.002596666338339 0.001513551068474 1 1 1 + 29 0.502186377307581 0.164743484180297 0.995733436698240 1 1 1 + 29 0.502001262200347 0.997463125924153 0.247093663374360 1 1 1 + 29 0.331029720298526 0.167928073460375 0.252339426562577 1 1 1 + 29 0.334112023807622 0.999861625975913 0.500497277542417 1 1 1 + 29 0.502585676656565 0.168101319339203 0.498351731793460 1 1 1 + 29 0.502056937878266 0.998493856694289 0.746671467880100 1 1 1 + 29 0.333957388097398 0.164353939516789 0.751436636271824 1 1 1 + 29 0.331309062407849 0.330471046872405 0.003650940935495 1 1 1 + 29 0.500425952107573 0.498884262145332 0.002308716562819 1 1 1 + 29 0.501345153232280 0.333025420497745 0.246250201840707 1 1 1 + 29 0.332913784846275 0.500442807372962 0.252306915285456 1 1 1 + 29 0.334542304882591 0.335604240623660 0.497892129954068 1 1 1 + 29 0.498194098420248 0.497224966114002 0.503090432777810 1 1 1 + 29 0.501660974329110 0.335106690309703 0.750367861199831 1 1 1 + 29 0.335258359046628 0.499345481273197 0.752384710487106 1 1 1 + 29 0.335571831943577 0.668487212728464 0.003540599196525 1 1 1 + 29 0.501222731469025 0.833412413986212 0.003923726132600 1 1 1 + 29 0.498269018147511 0.667287713280235 0.251565860986313 1 1 1 + 29 0.334212791423104 0.834398158349694 0.253873509690709 1 1 1 + 29 0.335044555374540 0.664856764588490 0.502081896028820 1 1 1 + 29 0.498454438228764 0.835147552169261 0.497890520051088 1 1 1 + 29 0.497787983419758 0.664702014959620 0.753051360409490 1 1 1 + 29 0.335559585810987 0.833826639652452 0.750760418431415 1 1 1 + 29 0.664690583840977 0.000515338719074 0.996479910277115 1 1 1 + 29 0.833116864936989 0.166098344957705 0.002572530895486 1 1 1 + 29 0.832408323940929 0.001273623949488 0.246492705902817 1 1 1 + 29 0.664190860497027 0.166836613756828 0.248805349479496 1 1 1 + 29 0.667872089729610 0.001291905214244 0.498580323102139 1 1 1 + 29 0.832898889884338 0.166548842962196 0.500264976418058 1 1 1 + 29 0.830580809887664 0.997636340555618 0.748485303649379 1 1 1 + 29 0.666833235597672 0.168847268595740 0.753097005326508 1 1 1 + 29 0.668502790537757 0.331413240292638 0.000966981379487 1 1 1 + 29 0.835801140504705 0.499336985290896 0.001858594710754 1 1 1 + 29 0.830570203494778 0.331585104938525 0.247565786660847 1 1 1 + 29 0.664991890703620 0.501216910692718 0.247402456239199 1 1 1 + 29 0.664349537347144 0.335029188852174 0.503880245376484 1 1 1 + 29 0.834544671500544 0.499758129895749 0.498553681784160 1 1 1 + 29 0.835075163179035 0.335499329694008 0.750970460333529 1 1 1 + 29 0.665693082219298 0.501638379251089 0.746287311146389 1 1 1 + 29 0.668767317200394 0.666388600158357 0.997048048684199 1 1 1 + 29 0.833872325511179 0.833789804345836 0.002900454972982 1 1 1 + 29 0.832788487082403 0.668773553477825 0.249375595605158 1 1 1 + 29 0.664621027648115 0.835306567162692 0.252132630188405 1 1 1 + 29 0.669164528752630 0.664949886823580 0.498923380076992 1 1 1 + 29 0.835474794250388 0.830770134253943 0.499710637745719 1 1 1 + 29 0.832629490263231 0.668026357486618 0.752306742455382 1 1 1 + 29 0.667122985452059 0.835306973660389 0.753140445402361 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000923693413833 -0.000502708082230 0.002594260835508 1 1 1 + 29 0.165872803260405 0.169150134559278 -0.002383904281974 1 1 1 + 29 0.164247420908727 -0.001348309522634 0.250403902257476 1 1 1 + 29 0.001927513289157 0.164923396124496 0.252908984711326 1 1 1 + 29 -0.002050678893743 0.000787773003135 0.495720922322149 1 1 1 + 29 0.164998839781560 0.165188180452473 0.498508724441223 1 1 1 + 29 0.168611462646583 -0.001087923759732 0.746758324202081 1 1 1 + 29 0.001337519250624 0.167339466365930 0.746548800962488 1 1 1 + 29 -0.000934096308263 0.331623026351789 0.000560438520378 1 1 1 + 29 0.164019605045775 0.497673524703296 0.003548934063265 1 1 1 + 29 0.169255718459908 0.333516314538310 0.253715927704124 1 1 1 + 29 0.001358040057757 0.502042228323203 0.251159128941612 1 1 1 + 29 0.000466948895586 0.333905059403819 0.503477184936747 1 1 1 + 29 0.165492889284852 0.498793987507115 0.502549335664343 1 1 1 + 29 0.169038765291207 0.333752084636428 0.747981533266804 1 1 1 + 29 -0.002288212859047 0.497351894996751 0.750003028218083 1 1 1 + 29 -0.000411663123815 0.669019511160187 -0.001936283589224 1 1 1 + 29 0.165213449762971 0.831524273982505 -0.001381300180491 1 1 1 + 29 0.167750808954168 0.666276890516450 0.253380171257702 1 1 1 + 29 -0.001488533364997 0.832908167918427 0.251937338202467 1 1 1 + 29 -0.001094055238721 0.665835125137742 0.501939431482514 1 1 1 + 29 0.169285418603230 0.833894614782469 0.498829070545003 1 1 1 + 29 0.163917331801988 0.665704701038856 0.752914965162729 1 1 1 + 29 -0.000702580310031 0.834666377240857 0.746910546706414 1 1 1 + 29 0.334503554466244 0.002596666338339 0.001513551068474 1 1 1 + 29 0.502186377307581 0.164743484180297 -0.004266563301760 1 1 1 + 29 0.502001262200347 -0.002536874075847 0.247093663374360 1 1 1 + 29 0.331029720298526 0.167928073460375 0.252339426562577 1 1 1 + 29 0.334112023807622 -0.000138374024087 0.500497277542417 1 1 1 + 29 0.502585676656566 0.168101319339203 0.498351731793461 1 1 1 + 29 0.502056937878266 -0.001506143305711 0.746671467880100 1 1 1 + 29 0.333957388097398 0.164353939516789 0.751436636271824 1 1 1 + 29 0.331309062407849 0.330471046872405 0.003650940935495 1 1 1 + 29 0.500425952107573 0.498884262145331 0.002308716562819 1 1 1 + 29 0.501345153232281 0.333025420497745 0.246250201840707 1 1 1 + 29 0.332913784846275 0.500442807372962 0.252306915285456 1 1 1 + 29 0.334542304882591 0.335604240623660 0.497892129954068 1 1 1 + 29 0.498194098420249 0.497224966114002 0.503090432777810 1 1 1 + 29 0.501660974329110 0.335106690309703 0.750367861199831 1 1 1 + 29 0.335258359046628 0.499345481273197 0.752384710487106 1 1 1 + 29 0.335571831943577 0.668487212728464 0.003540599196525 1 1 1 + 29 0.501222731469025 0.833412413986212 0.003923726132600 1 1 1 + 29 0.498269018147511 0.667287713280236 0.251565860986312 1 1 1 + 29 0.334212791423104 0.834398158349693 0.253873509690709 1 1 1 + 29 0.335044555374541 0.664856764588490 0.502081896028820 1 1 1 + 29 0.498454438228764 0.835147552169262 0.497890520051088 1 1 1 + 29 0.497787983419759 0.664702014959620 0.753051360409490 1 1 1 + 29 0.335559585810987 0.833826639652452 0.750760418431415 1 1 1 + 29 0.664690583840977 0.000515338719074 -0.003520089722885 1 1 1 + 29 0.833116864936989 0.166098344957705 0.002572530895485 1 1 1 + 29 0.832408323940929 0.001273623949488 0.246492705902817 1 1 1 + 29 0.664190860497027 0.166836613756828 0.248805349479496 1 1 1 + 29 0.667872089729610 0.001291905214244 0.498580323102139 1 1 1 + 29 0.832898889884338 0.166548842962196 0.500264976418059 1 1 1 + 29 0.830580809887664 -0.002363659444382 0.748485303649379 1 1 1 + 29 0.666833235597672 0.168847268595740 0.753097005326508 1 1 1 + 29 0.668502790537757 0.331413240292638 0.000966981379487 1 1 1 + 29 0.835801140504704 0.499336985290896 0.001858594710754 1 1 1 + 29 0.830570203494778 0.331585104938525 0.247565786660847 1 1 1 + 29 0.664991890703620 0.501216910692718 0.247402456239199 1 1 1 + 29 0.664349537347144 0.335029188852175 0.503880245376484 1 1 1 + 29 0.834544671500544 0.499758129895749 0.498553681784161 1 1 1 + 29 0.835075163179035 0.335499329694008 0.750970460333529 1 1 1 + 29 0.665693082219298 0.501638379251089 0.746287311146389 1 1 1 + 29 0.668767317200394 0.666388600158357 -0.002951951315801 1 1 1 + 29 0.833872325511179 0.833789804345837 0.002900454972982 1 1 1 + 29 0.832788487082403 0.668773553477825 0.249375595605158 1 1 1 + 29 0.664621027648115 0.835306567162692 0.252132630188405 1 1 1 + 29 0.669164528752630 0.664949886823580 0.498923380076992 1 1 1 + 29 0.835474794250388 0.830770134253943 0.499710637745719 1 1 1 + 29 0.832629490263231 0.668026357486618 0.752306742455382 1 1 1 + 29 0.667122985452059 0.835306973660390 0.753140445402361 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.128534751859953 -0.073764418174554 0.313842965951061 + 29 0.052634626975217 0.301647184933618 -0.119207657582298 + 29 -0.277780962624363 -0.033605187132605 0.134172705848853 + 29 0.183164807628562 -0.308874515283323 0.185226912093472 + 29 -0.057042238301966 0.157716872619850 -0.295225289760403 + 29 -0.247624918843135 -0.101089292273580 -0.166289323145678 + 29 0.215333798272699 -0.054805704163299 -0.219792568415909 + 29 0.178541429823674 0.198874515039985 -0.209174887779063 + 29 -0.119099162877950 -0.011566577853871 -0.108461674975294 + 29 -0.213269380945711 -0.188232875400315 0.186339553035605 + 29 0.386467829553297 0.005495316379579 0.065749191838067 + 29 0.155755617100823 0.200531801225584 0.003277142867598 + 29 0.082504132218988 0.089150234540918 0.360254449183857 + 29 -0.115553554810329 -0.187603839056366 -0.004584143893670 + 29 0.070426830910823 0.058396689579354 -0.091244355712410 + 29 -0.212292374343076 -0.267678615226655 -0.113655990780478 + 29 0.007585901612218 0.191147090028936 -0.157443427578456 + 29 -0.188903504681034 -0.215501189113575 -0.116723934766490 + 29 0.063873448853270 -0.087072562155707 0.114008904227097 + 29 -0.189919184727946 0.059933097070308 0.050287851047881 + 29 -0.153462531321883 -0.036533138952795 0.023063713094604 + 29 0.217966872493195 0.146280683121037 -0.147864803068393 + 29 -0.286150606408035 0.017003288408220 0.136239359036478 + 29 -0.090381183018386 -0.038404945307011 -0.091838274125663 + 29 0.157809186391913 0.261940119446250 0.000483720927957 + 29 0.269192889961869 -0.195660494494687 -0.209990037058121 + 29 0.243098267540481 -0.418177469247002 -0.197044408118998 + 29 -0.279483332388102 0.254333874991889 0.040487545297053 + 29 -0.034172681706655 -0.178441718143310 0.116087718874753 + 29 0.267062112710925 0.109834297780903 -0.096431560143252 + 29 0.137128340733691 -0.136230747509445 -0.067317752923243 + 29 -0.053584893517466 -0.244927409009630 0.234626517977929 + 29 -0.260472042261043 -0.221166995053933 0.231006548141465 + 29 0.038124028388429 -0.054178313146064 0.077911100794533 + 29 0.131175863076334 0.010561263400668 -0.122373605270601 + 29 -0.051847614304821 0.017747854003787 0.156078928437811 + 29 0.016372591795986 0.317159252727901 -0.217826474475432 + 29 -0.195131391539952 -0.314884627571674 0.290084486557875 + 29 0.245557715021123 0.226365784884026 -0.200407509439328 + 29 0.295620491493375 -0.022593926242549 -0.151044819356534 + 29 0.295791647072401 0.163169522866220 0.113379541168090 + 29 0.097904267691860 0.058002412113495 0.261899731570121 + 29 -0.251897691547044 0.101026663917404 -0.036025079677051 + 29 0.166894630014782 0.024179346610414 0.267945682095176 + 29 0.195098920781575 -0.098910652950119 -0.064479841968853 + 29 -0.269113384381569 0.262337112616207 -0.249976478871294 + 29 -0.304190644752241 -0.257936867896764 0.139405955373689 + 29 0.139919116113127 0.087042325084815 -0.077713377282725 + 29 -0.239036612201027 0.043407926823695 -0.189726618480643 + 29 -0.109388024335218 0.055875751616058 0.255934957353371 + 29 0.081582416681449 0.093698503185993 -0.194005617971188 + 29 -0.174609711167224 0.057578086759398 -0.066470320146611 + 29 0.018825979327001 0.088110263542757 -0.049663752380403 + 29 0.075390671557196 -0.147803479106219 -0.002944310856001 + 29 -0.289100872885589 -0.281128842884950 -0.085796820798629 + 29 -0.140710376350493 0.125393869504141 0.255970948401336 + 29 0.094651489384032 -0.290176510384520 0.162441856162969 + 29 0.194815684386458 -0.109305103809495 0.026989970602270 + 29 -0.253864042546901 -0.134921519068418 -0.313081800263495 + 29 -0.148535716951653 0.075632687265526 -0.149771410402516 + 29 -0.320811456065136 0.088323295216939 0.282505059590663 + 29 0.135179580571057 0.022233960671283 0.070306602653972 + 29 0.253148666202706 0.235817072325729 0.032041470699318 + 29 -0.192859451719028 0.102399544991708 -0.313516085944076 + 29 0.205937322432524 -0.030456072976044 -0.217323256690633 + 29 0.109171057697099 -0.057673947054306 0.123018656656811 + 29 -0.012953105289729 0.213046712835968 0.033566510176047 + 29 -0.287709918890991 0.231411949275129 0.067825718169970 + 29 0.334261066485487 -0.204903752903199 -0.079289931288616 + 29 0.306200033410787 -0.246006175482364 0.019640419845206 + 29 -0.091338060573564 0.126749550784786 0.086914923337986 + 29 0.121304804141541 0.329735052567359 0.289658233653786 + Velocity (bohr/fs) + 29 -0.002253324374425 -0.001222550142879 0.004168973602574 + 29 -0.002042748174272 0.006091985390582 -0.003944975064336 + 29 -0.005943384143787 -0.003390137009344 0.000592281454169 + 29 0.004761675078702 -0.004210394759210 0.004792081692077 + 29 -0.005153358644683 0.001890865967620 -0.007029223074456 + 29 -0.004057969533472 -0.003673969666632 -0.002408758726463 + 29 0.004782100154956 -0.002718333874669 -0.005327533448763 + 29 0.003267280563410 0.001570610016675 -0.005688285003786 + 29 -0.002284043291267 -0.004324798877382 0.001019045115488 + 29 -0.006558570854356 -0.005763737910196 0.005867837697827 + 29 0.006303932912092 0.000457961468513 0.006229215261574 + 29 0.003334762418601 0.005034952708169 0.001953262868445 + 29 0.001126313190145 0.001388545464830 0.005630306925781 + 29 -0.002894796759740 -0.002930971925772 0.004307782555906 + 29 0.005961363873680 0.001021949969379 -0.003347280650859 + 29 -0.005656360933094 -0.006531209906827 0.000080583849546 + 29 -0.001044934712858 0.005834340542559 -0.003166164638945 + 29 -0.003551500261389 -0.004439782153762 -0.002254048974208 + 29 0.002703690373626 -0.000928942509807 0.005630217183020 + 29 -0.003645326383983 -0.001116748166482 0.003239228736057 + 29 -0.002668974641531 -0.002078588112807 0.003259167560485 + 29 0.006488918926060 0.001323273934001 -0.001879488257730 + 29 -0.006770170312406 -0.002445399536876 0.004833106097104 + 29 -0.001720720374675 0.003400749511972 -0.005156908638187 + 29 0.002857390960613 0.006401159065145 0.002554478779912 + 29 0.005357994084128 -0.004741954786288 -0.007061382173362 + 29 0.004906475706648 -0.006148206751169 -0.004778697371528 + 29 -0.005646035859408 0.003027160188903 0.003918445223375 + 29 0.001994594802751 -0.000232480701326 0.000761421645411 + 29 0.006371182680250 0.003562524176930 -0.002720644867469 + 29 0.005119489542868 -0.003725367101540 -0.005574956402733 + 29 0.001616848250893 -0.005691983431440 0.002268534400326 + 29 -0.004956737466362 -0.007107035542398 0.006011724769711 + 29 0.001054047215742 -0.002791286803820 0.003846512184368 + 29 0.003320452807085 -0.000788570178420 -0.006251982987784 + 29 -0.001029689282149 0.001108433633187 0.003792044348731 + 29 0.003049335973832 0.005538515813631 -0.003414465477295 + 29 -0.004443349766503 -0.006820403629046 0.005026697500458 + 29 0.004042337705426 0.004340573129329 0.000752223799901 + 29 0.004678120646306 -0.001640684810958 0.004127364113422 + 29 0.005469845048703 0.004500910280027 0.005901292556358 + 29 0.003032223875848 0.000162214901310 0.006452659430608 + 29 -0.004215688527329 0.001507512185421 0.002666111831288 + 29 0.002115788483440 0.002680360397690 0.006363709956037 + 29 0.004202940970642 -0.004518223796636 0.003558706563207 + 29 -0.003732988820023 0.004416688460121 -0.003394362634048 + 29 -0.005397640897093 -0.004801072787882 0.005055600973568 + 29 0.005543473343445 0.001189179829198 0.001335664221705 + 29 -0.004846925116285 0.001276631017818 -0.005818223355612 + 29 -0.000476342238036 -0.001475711727523 0.004173144843783 + 29 -0.002397393446680 0.003162875184422 -0.005794257257472 + 29 -0.006154844960909 0.000394892394925 -0.001971960176242 + 29 0.003042918257638 0.003212069817995 -0.002362588521444 + 29 -0.001152335154963 -0.000199324837064 0.000448761476253 + 29 -0.006781643235629 -0.005799245007001 -0.002499783155606 + 29 0.000513917900103 0.005440887383578 0.005062958144055 + 29 0.004590269359910 -0.004672733140228 0.001524590171423 + 29 0.006117475936933 -0.001607129297055 0.003116744615467 + 29 -0.006829569359532 -0.004339376276068 -0.003903164055540 + 29 -0.004142780599427 0.003030928085751 -0.004285864181985 + 29 -0.005657732162828 0.004235581024897 0.006364890448463 + 29 0.002976454687931 -0.000626527065443 -0.002488107014736 + 29 0.004245494188797 0.005330944193272 0.001617687404346 + 29 -0.002336480684034 0.004079132093995 -0.006060128831705 + 29 0.005185048481515 -0.000681717649554 -0.004838492865905 + 29 0.001291851826054 0.001193182591592 0.004816472084504 + 29 -0.001372349244471 0.005197748884483 -0.001075901786642 + 29 -0.004993096757016 0.004845387453425 0.003554676984272 + 29 0.006101511151979 -0.004208668654197 -0.001760801289666 + 29 0.005220307396788 -0.006329765038886 -0.000503309452290 + 29 -0.001723853355373 0.003359800795703 0.003837961350512 + 29 0.001074218282142 0.004780014099543 0.005108381169672 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459350E+06 + 29 0.1661257540E+03 -0.1677676047E+04 0.1899629572E+02 + 29 0.1661609232E+03 -0.1678703719E+04 0.1900065007E+02 + 29 0.1661613356E+03 -0.1678370117E+04 0.1900029045E+02 + 29 0.1661803647E+03 -0.1678977276E+04 0.1900366749E+02 + 29 0.1662012495E+03 -0.1679498055E+04 0.1900574538E+02 + 29 0.1661597254E+03 -0.1677915423E+04 0.1899807691E+02 + 29 0.1661593445E+03 -0.1678868496E+04 0.1900273066E+02 + 29 0.1661482783E+03 -0.1678445587E+04 0.1899922410E+02 + 29 0.1661309293E+03 -0.1677486947E+04 0.1899371062E+02 + 29 0.1661843635E+03 -0.1680714030E+04 0.1900780185E+02 + 29 0.1661938018E+03 -0.1679370734E+04 0.1900501484E+02 + 29 0.1661452971E+03 -0.1678171638E+04 0.1899839848E+02 + 29 0.1661547717E+03 -0.1677973436E+04 0.1899880259E+02 + 29 0.1661526025E+03 -0.1677877357E+04 0.1899828431E+02 + 29 0.1661530848E+03 -0.1678279892E+04 0.1899838342E+02 + 29 0.1662032749E+03 -0.1679316443E+04 0.1900554871E+02 + 29 0.1661639863E+03 -0.1678284446E+04 0.1899975061E+02 + 29 0.1661284804E+03 -0.1678108235E+04 0.1899845991E+02 + 29 0.1661418336E+03 -0.1678158647E+04 0.1899809721E+02 + 29 0.1661595007E+03 -0.1677582832E+04 0.1899705286E+02 + 29 0.1661466434E+03 -0.1677476066E+04 0.1899647239E+02 + 29 0.1661610946E+03 -0.1678469997E+04 0.1899965170E+02 + 29 0.1661519490E+03 -0.1679451050E+04 0.1900267395E+02 + 29 0.1661471998E+03 -0.1678091691E+04 0.1899901632E+02 + 29 0.1661392546E+03 -0.1678762802E+04 0.1899839316E+02 + 29 0.1662005820E+03 -0.1680187501E+04 0.1900740319E+02 + 29 0.1662032792E+03 -0.1679669207E+04 0.1900650020E+02 + 29 0.1661453282E+03 -0.1678721193E+04 0.1899830210E+02 + 29 0.1661266285E+03 -0.1676747553E+04 0.1899300827E+02 + 29 0.1661445706E+03 -0.1678925879E+04 0.1900079928E+02 + 29 0.1661849185E+03 -0.1679079159E+04 0.1900307255E+02 + 29 0.1661292710E+03 -0.1678182020E+04 0.1899697344E+02 + 29 0.1661983197E+03 -0.1680643002E+04 0.1900984782E+02 + 29 0.1661282563E+03 -0.1677422670E+04 0.1899519853E+02 + 29 0.1661491600E+03 -0.1678369924E+04 0.1899836966E+02 + 29 0.1661342674E+03 -0.1677228936E+04 0.1899309668E+02 + 29 0.1661691917E+03 -0.1678508271E+04 0.1899921641E+02 + 29 0.1662252786E+03 -0.1679907899E+04 0.1900771975E+02 + 29 0.1661433291E+03 -0.1677840692E+04 0.1899569169E+02 + 29 0.1661339757E+03 -0.1678002522E+04 0.1899609562E+02 + 29 0.1661785308E+03 -0.1679735422E+04 0.1900616245E+02 + 29 0.1661660188E+03 -0.1678402862E+04 0.1899917070E+02 + 29 0.1661386542E+03 -0.1677635105E+04 0.1899529443E+02 + 29 0.1661752497E+03 -0.1678491542E+04 0.1900126072E+02 + 29 0.1661613043E+03 -0.1678457157E+04 0.1899974720E+02 + 29 0.1661613087E+03 -0.1678311874E+04 0.1899949456E+02 + 29 0.1661687100E+03 -0.1679494165E+04 0.1900422781E+02 + 29 0.1661354701E+03 -0.1677897439E+04 0.1899625251E+02 + 29 0.1661840678E+03 -0.1678627669E+04 0.1900096694E+02 + 29 0.1661347662E+03 -0.1677408126E+04 0.1899442567E+02 + 29 0.1661702173E+03 -0.1678437438E+04 0.1899989036E+02 + 29 0.1661610864E+03 -0.1678046524E+04 0.1899826601E+02 + 29 0.1661293405E+03 -0.1677503118E+04 0.1899491466E+02 + 29 0.1660963101E+03 -0.1676800826E+04 0.1899077714E+02 + 29 0.1661788660E+03 -0.1679848749E+04 0.1900737366E+02 + 29 0.1661654614E+03 -0.1678585342E+04 0.1900078656E+02 + 29 0.1661665217E+03 -0.1678189578E+04 0.1899932314E+02 + 29 0.1661504326E+03 -0.1678484110E+04 0.1900026779E+02 + 29 0.1661756012E+03 -0.1679716997E+04 0.1900575846E+02 + 29 0.1661369356E+03 -0.1678307621E+04 0.1899939562E+02 + 29 0.1661946014E+03 -0.1679953459E+04 0.1900701316E+02 + 29 0.1661276103E+03 -0.1677238247E+04 0.1899387286E+02 + 29 0.1661661544E+03 -0.1678450732E+04 0.1900142165E+02 + 29 0.1661705841E+03 -0.1678825833E+04 0.1900086306E+02 + 29 0.1661541464E+03 -0.1678584494E+04 0.1900081917E+02 + 29 0.1661565023E+03 -0.1677609875E+04 0.1899687773E+02 + 29 0.1661520080E+03 -0.1677738291E+04 0.1899906955E+02 + 29 0.1661685242E+03 -0.1678900387E+04 0.1900180283E+02 + 29 0.1661431319E+03 -0.1678929246E+04 0.1900040322E+02 + 29 0.1661847070E+03 -0.1679123679E+04 0.1900471146E+02 + 29 0.1661551332E+03 -0.1677741085E+04 0.1899668827E+02 + 29 0.1661504063E+03 -0.1678536604E+04 0.1899920193E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8000000000E+01, Etot,Ep,Ek (eV) = -0.3576794891E+06 -0.3576824266E+06 0.2937480807E+01, SCF = 5 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8000000000E+01 0.31563E+03 0.30000E+03 0.47472E+03 0.10000E+03 0.37977E+04 + TOTAL MOMENTUM + 0.59466E+00 -0.55854E+00 0.24882E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5748015871E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734445E+03 -0.294756E+00 -0.248676E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.294763E+00 0.734420E+03 -0.277701E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.248670E+00 -0.277717E+00 0.734491E+03 + Pressure Internal(Hartree/bohr^3) + -0.4679071971E-02 0.1877882932E-05 0.1584268680E-05 + 0.1877882932E-05 -0.4678914205E-02 0.1769255376E-05 + 0.1584268680E-05 0.1769255376E-05 -0.4679365528E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998970564152964 0.999439949082002 0.002886921842151 1 1 1 + 29 0.165775760502145 0.169436335427977 0.997337295907786 1 1 1 + 29 0.163968085950370 0.998491483957052 0.250444541228572 1 1 1 + 29 0.002151583968339 0.164726293772073 0.253247227646173 1 1 1 + 29 0.997705832278618 0.000876157829330 0.495225020247725 1 1 1 + 29 0.164808523072388 0.165015012878756 0.498339472432085 1 1 1 + 29 0.168836275159769 0.998783811574691 0.746382432470170 1 1 1 + 29 0.001490898641013 0.167412407168557 0.746147188584050 1 1 1 + 29 0.998958641520226 0.331418432088229 0.000633916312974 1 1 1 + 29 0.163710704993152 0.497402065893532 0.003963532051704 1 1 1 + 29 0.169551357201470 0.333537949584786 0.254157443536217 1 1 1 + 29 0.001514772319682 0.502279110754985 0.251297754537867 1 1 1 + 29 0.000519676154492 0.333970150602867 0.503873097867529 1 1 1 + 29 0.165356697865372 0.498656587562359 0.502855188385405 1 1 1 + 29 0.169320400177476 0.333800041276025 0.747744869997577 1 1 1 + 29 0.997445578176839 0.497044670045772 0.750009940142220 1 1 1 + 29 0.999538831366543 0.669294290939641 0.997840604277827 1 1 1 + 29 0.165046691825123 0.831315663153947 0.998459910927632 1 1 1 + 29 0.167878317235853 0.666233535931730 0.253778659016903 1 1 1 + 29 0.998340275387154 0.832854897961147 0.252166760301982 1 1 1 + 29 0.998780705495057 0.665737009338590 0.502170554386203 1 1 1 + 29 0.169590989487408 0.833956217710341 0.498697197725092 1 1 1 + 29 0.163598926914539 0.665588851430731 0.753256633872384 1 1 1 + 29 0.999216616609236 0.834827589224846 0.746545426194470 1 1 1 + 29 0.334637680333351 0.002897776614821 0.001694885591592 1 1 1 + 29 0.502438068156579 0.164520434103791 0.995234358230939 1 1 1 + 29 0.502231766879015 0.997175078658212 0.246756494451023 1 1 1 + 29 0.330764469518160 0.168069559284197 0.252617168210332 1 1 1 + 29 0.334206658648457 0.999851870588979 0.500550113157403 1 1 1 + 29 0.502885332479778 0.168269151541053 0.498159607071541 1 1 1 + 29 0.502298264166197 0.998318502263164 0.746276413595163 1 1 1 + 29 0.334034281389887 0.164086272743448 0.751595217587487 1 1 1 + 29 0.331076300455529 0.330136245412639 0.004075285097232 1 1 1 + 29 0.500475569447219 0.498752540530853 0.002580959482712 1 1 1 + 29 0.501501380045525 0.332988026883695 0.245807663302547 1 1 1 + 29 0.332865416170685 0.500495140991584 0.252574472222466 1 1 1 + 29 0.334686503103693 0.335864139633998 0.497652024170298 1 1 1 + 29 0.497985176404041 0.496904384686040 0.503444231686862 1 1 1 + 29 0.501850565693533 0.335310530056387 0.750423361441604 1 1 1 + 29 0.335477689578733 0.499267992242133 0.752679290737115 1 1 1 + 29 0.335828630366595 0.668699082203175 0.003958336890634 1 1 1 + 29 0.501365550089191 0.833419685626675 0.004379047924063 1 1 1 + 29 0.498071267100358 0.667358351694768 0.251755502908140 1 1 1 + 29 0.334311756779147 0.834524839906887 0.254322453683423 1 1 1 + 29 0.335242100049840 0.664643626685385 0.502335200522046 1 1 1 + 29 0.498279651695849 0.835354742771286 0.497652178349004 1 1 1 + 29 0.497534660818165 0.664476602265501 0.753408790588807 1 1 1 + 29 0.335820958020670 0.833882310419440 0.750856050350175 1 1 1 + 29 0.664462869065443 0.000575453117634 0.996068869859332 1 1 1 + 29 0.833095086020906 0.166028115072405 0.002866095018174 1 1 1 + 29 0.832294294976986 0.001422655153727 0.246083411664955 1 1 1 + 29 0.663900796985016 0.166854900039351 0.248666058986834 1 1 1 + 29 0.668015967081752 0.001443303651279 0.498413126169750 1 1 1 + 29 0.832843827720269 0.166540442602653 0.500296864356606 1 1 1 + 29 0.830261882650440 0.997363850510214 0.748308746177898 1 1 1 + 29 0.666858540540342 0.169103887334853 0.753453735923621 1 1 1 + 29 0.668719367827189 0.331194126685897 0.001073507581072 1 1 1 + 29 0.836089294290959 0.499261690255685 0.002079566012873 1 1 1 + 29 0.830248761869512 0.331380682808285 0.247291987198164 1 1 1 + 29 0.664796867782936 0.501359823625446 0.247099777467370 1 1 1 + 29 0.664084021835338 0.335229024411617 0.504329120556486 1 1 1 + 29 0.834684590307226 0.499728323550860 0.498376316878962 1 1 1 + 29 0.835274316064593 0.335749973617027 0.751084962288725 1 1 1 + 29 0.665583853847403 0.501830712353831 0.745860395717243 1 1 1 + 29 0.669011265278410 0.666356550073778 0.996706847512831 1 1 1 + 29 0.833932700686258 0.833846675845458 0.003241081434941 1 1 1 + 29 0.832723629907864 0.669018052932669 0.249298866688368 1 1 1 + 29 0.664386735301074 0.835534262449161 0.252384261770777 1 1 1 + 29 0.669450952526251 0.664752139597961 0.498799213895629 1 1 1 + 29 0.835719710338755 0.830472291416846 0.499674702495085 1 1 1 + 29 0.832548545598098 0.668184477411397 0.752578283981118 1 1 1 + 29 0.667172976126735 0.835530887996590 0.753500047411873 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001029435847036 -0.000560050917998 0.002886921842151 1 1 1 + 29 0.165775760502145 0.169436335427977 -0.002662704092214 1 1 1 + 29 0.163968085950370 -0.001508516042948 0.250444541228572 1 1 1 + 29 0.002151583968340 0.164726293772073 0.253247227646174 1 1 1 + 29 -0.002294167721382 0.000876157829330 0.495225020247725 1 1 1 + 29 0.164808523072388 0.165015012878756 0.498339472432085 1 1 1 + 29 0.168836275159769 -0.001216188425309 0.746382432470170 1 1 1 + 29 0.001490898641013 0.167412407168557 0.746147188584049 1 1 1 + 29 -0.001041358479774 0.331418432088229 0.000633916312974 1 1 1 + 29 0.163710704993151 0.497402065893532 0.003963532051704 1 1 1 + 29 0.169551357201470 0.333537949584786 0.254157443536218 1 1 1 + 29 0.001514772319683 0.502279110754985 0.251297754537867 1 1 1 + 29 0.000519676154493 0.333970150602867 0.503873097867529 1 1 1 + 29 0.165356697865372 0.498656587562359 0.502855188385405 1 1 1 + 29 0.169320400177475 0.333800041276025 0.747744869997577 1 1 1 + 29 -0.002554421823161 0.497044670045772 0.750009940142220 1 1 1 + 29 -0.000461168633457 0.669294290939641 -0.002159395722173 1 1 1 + 29 0.165046691825123 0.831315663153947 -0.001540089072368 1 1 1 + 29 0.167878317235853 0.666233535931730 0.253778659016904 1 1 1 + 29 -0.001659724612846 0.832854897961146 0.252166760301982 1 1 1 + 29 -0.001219294504942 0.665737009338591 0.502170554386203 1 1 1 + 29 0.169590989487408 0.833956217710341 0.498697197725092 1 1 1 + 29 0.163598926914539 0.665588851430731 0.753256633872384 1 1 1 + 29 -0.000783383390764 0.834827589224846 0.746545426194470 1 1 1 + 29 0.334637680333351 0.002897776614821 0.001694885591592 1 1 1 + 29 0.502438068156579 0.164520434103791 -0.004765641769061 1 1 1 + 29 0.502231766879016 -0.002824921341788 0.246756494451023 1 1 1 + 29 0.330764469518160 0.168069559284197 0.252617168210332 1 1 1 + 29 0.334206658648457 -0.000148129411022 0.500550113157403 1 1 1 + 29 0.502885332479779 0.168269151541053 0.498159607071542 1 1 1 + 29 0.502298264166197 -0.001681497736836 0.746276413595164 1 1 1 + 29 0.334034281389887 0.164086272743449 0.751595217587487 1 1 1 + 29 0.331076300455530 0.330136245412639 0.004075285097232 1 1 1 + 29 0.500475569447219 0.498752540530852 0.002580959482712 1 1 1 + 29 0.501501380045526 0.332988026883695 0.245807663302547 1 1 1 + 29 0.332865416170685 0.500495140991584 0.252574472222466 1 1 1 + 29 0.334686503103693 0.335864139633998 0.497652024170298 1 1 1 + 29 0.497985176404042 0.496904384686040 0.503444231686862 1 1 1 + 29 0.501850565693533 0.335310530056387 0.750423361441604 1 1 1 + 29 0.335477689578733 0.499267992242133 0.752679290737114 1 1 1 + 29 0.335828630366595 0.668699082203175 0.003958336890634 1 1 1 + 29 0.501365550089191 0.833419685626675 0.004379047924063 1 1 1 + 29 0.498071267100358 0.667358351694768 0.251755502908140 1 1 1 + 29 0.334311756779147 0.834524839906887 0.254322453683422 1 1 1 + 29 0.335242100049840 0.664643626685385 0.502335200522047 1 1 1 + 29 0.498279651695849 0.835354742771287 0.497652178349004 1 1 1 + 29 0.497534660818166 0.664476602265501 0.753408790588807 1 1 1 + 29 0.335820958020670 0.833882310419440 0.750856050350175 1 1 1 + 29 0.664462869065443 0.000575453117634 -0.003931130140668 1 1 1 + 29 0.833095086020906 0.166028115072405 0.002866095018173 1 1 1 + 29 0.832294294976986 0.001422655153727 0.246083411664955 1 1 1 + 29 0.663900796985015 0.166854900039352 0.248666058986834 1 1 1 + 29 0.668015967081752 0.001443303651279 0.498413126169750 1 1 1 + 29 0.832843827720269 0.166540442602653 0.500296864356606 1 1 1 + 29 0.830261882650439 -0.002636149489785 0.748308746177898 1 1 1 + 29 0.666858540540342 0.169103887334853 0.753453735923621 1 1 1 + 29 0.668719367827189 0.331194126685897 0.001073507581072 1 1 1 + 29 0.836089294290959 0.499261690255685 0.002079566012873 1 1 1 + 29 0.830248761869512 0.331380682808285 0.247291987198164 1 1 1 + 29 0.664796867782936 0.501359823625445 0.247099777467370 1 1 1 + 29 0.664084021835338 0.335229024411617 0.504329120556487 1 1 1 + 29 0.834684590307226 0.499728323550859 0.498376316878962 1 1 1 + 29 0.835274316064593 0.335749973617028 0.751084962288725 1 1 1 + 29 0.665583853847403 0.501830712353831 0.745860395717243 1 1 1 + 29 0.669011265278410 0.666356550073779 -0.003293152487169 1 1 1 + 29 0.833932700686258 0.833846675845458 0.003241081434941 1 1 1 + 29 0.832723629907864 0.669018052932669 0.249298866688368 1 1 1 + 29 0.664386735301074 0.835534262449160 0.252384261770777 1 1 1 + 29 0.669450952526251 0.664752139597961 0.498799213895629 1 1 1 + 29 0.835719710338755 0.830472291416846 0.499674702495085 1 1 1 + 29 0.832548545598098 0.668184477411397 0.752578283981118 1 1 1 + 29 0.667172976126735 0.835530887996590 0.753500047411873 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.142152483167377 -0.082744569950987 0.347306750962599 + 29 0.054471101986757 0.330157452278406 -0.133490162441326 + 29 -0.305719150385763 -0.037576940321642 0.148510209741245 + 29 0.200913316481569 -0.341632298716819 0.205275624427452 + 29 -0.058532142024176 0.175955790753170 -0.325118886713995 + 29 -0.271149311888340 -0.111258942731881 -0.182275651877616 + 29 0.239496489635994 -0.060073124027848 -0.242427733689853 + 29 0.194312486775740 0.222347457376980 -0.231184748685218 + 29 -0.135081429821966 -0.017202998353385 -0.122361375833809 + 29 -0.231658202347916 -0.201835611344589 0.204927491273430 + 29 0.425052083419488 0.006009245682790 0.077316406182395 + 29 0.167878115043701 0.223064871988326 0.008707067707900 + 29 0.088210507825889 0.097833038189572 0.398097465828538 + 29 -0.128200964216249 -0.207867461707535 -0.008295300992521 + 29 0.076464565215816 0.063311732034590 -0.105745998767534 + 29 -0.239058589556683 -0.295664694819643 -0.130012464015024 + 29 0.004088358014407 0.217337696278796 -0.170273358819610 + 29 -0.209000975585173 -0.235513245605581 -0.127155496515952 + 29 0.067321521836069 -0.094552613074110 0.128617932318391 + 29 -0.210432203565478 0.062962974722655 0.052703459152256 + 29 -0.171064125988409 -0.039989081853987 0.021080322352687 + 29 0.241828113436286 0.161849292852224 -0.166368053179204 + 29 -0.313057593098660 0.026911150074690 0.144065859910007 + 29 -0.101286372916042 -0.046053532841910 -0.099140743431646 + 29 0.169091918522497 0.282478315917099 -0.001772878222303 + 29 0.297774328405146 -0.213711097767561 -0.228050007826127 + 29 0.264953977099534 -0.460894044290998 -0.213706107652696 + 29 -0.308453096493483 0.277549268781569 0.049256624079272 + 29 -0.041976764966711 -0.199000430081489 0.130095902721226 + 29 0.292493685488680 0.119981656637417 -0.105944235179140 + 29 0.147296413724507 -0.154522982165684 -0.079367971883394 + 29 -0.062113589984042 -0.270891175357396 0.252577582539084 + 29 -0.284489073803856 -0.240772320754404 0.250084283183001 + 29 0.045191332485595 -0.060838214747449 0.090578939957665 + 29 0.146212336347358 0.016472345947563 -0.136906496781183 + 29 -0.054520467198080 0.022860386072716 0.176229154218836 + 29 0.014755069775882 0.349182285427923 -0.238903356804994 + 29 -0.217301205886390 -0.344415708088665 0.315198651302409 + 29 0.269260550174485 0.250961048047704 -0.222260626303104 + 29 0.327785932529339 -0.026508871449979 -0.172646218965103 + 29 0.325041929789369 0.178483085756700 0.126130506950589 + 29 0.108963578215198 0.064313595415323 0.288952985213453 + 29 -0.278874033350134 0.110002849691495 -0.041903518714018 + 29 0.181107053008997 0.027814368284046 0.299885857667040 + 29 0.214149076788926 -0.108411704709253 -0.075328053272082 + 29 -0.299584636897714 0.288047356624350 -0.275362932309242 + 29 -0.333241930720647 -0.280502792239612 0.151118832031455 + 29 0.151647556762441 0.098101439410739 -0.089867518699604 + 29 -0.259831497562362 0.047110308625930 -0.208179404412342 + 29 -0.119245448646787 0.063077345969819 0.282472594512715 + 29 0.090139795984513 0.104237090280549 -0.216970359555253 + 29 -0.189557757264721 0.062416019790355 -0.070168541765319 + 29 0.024148205068458 0.100900944136537 -0.056519628240240 + 29 0.083197521780854 -0.164031408451111 -0.002435011972527 + 29 -0.317214517701430 -0.304906817465903 -0.091356330608631 + 29 -0.152265148157809 0.140350006453336 0.282709115242257 + 29 0.107020752636137 -0.320811661921122 0.179001631566759 + 29 0.213745431250427 -0.119166009613851 0.028238297018465 + 29 -0.275354783307002 -0.147982200558653 -0.345358014690412 + 29 -0.164232595073821 0.086647007704503 -0.168548585759703 + 29 -0.349122254444238 0.093585875887026 0.311070690817521 + 29 0.152985546075852 0.028885778819003 0.077769106917196 + 29 0.283490945328988 0.258025125196515 0.034567040170412 + 29 -0.209649912690392 0.111770651326894 -0.342192128311173 + 29 0.229732150083575 -0.031789845900148 -0.236731262353364 + 29 0.125032966504928 -0.066705145630221 0.138684840226689 + 29 -0.010987102042250 0.235885705503376 0.037030216578683 + 29 -0.317579663790696 0.253753989490636 0.073957841459900 + 29 0.370988292389275 -0.223650835892961 -0.087658132501670 + 29 0.339005254377963 -0.275951550408554 0.018960690914114 + 29 -0.100258817083024 0.140944916316259 0.096609248501118 + 29 0.134505911468666 0.363080228355230 0.320987082267499 + Velocity (bohr/fs) + 29 -0.002091029710004 -0.001133150837793 0.003846337931491 + 29 -0.001944793227078 0.005667164662242 -0.003691697819124 + 29 -0.005533514574839 -0.003192845187634 0.000520113899245 + 29 0.004444933992759 -0.003886954551399 0.004472763929502 + 29 -0.004852426548259 0.001739816791077 -0.006554202960648 + 29 -0.003761329978600 -0.003441298756114 -0.002227009816467 + 29 0.004454360364544 -0.002552074792429 -0.004968618413260 + 29 0.003034695623527 0.001425047290268 -0.005312481937647 + 29 -0.002122353555931 -0.004081767821734 0.000994925420789 + 29 -0.006134032663796 -0.005390780384058 0.005488959713411 + 29 0.005842328373755 0.000431046533312 0.005864989025949 + 29 0.003105314154188 0.004697595637507 0.001843640524878 + 29 0.001040250913550 0.001285720991441 0.005213348426206 + 29 -0.002700807074913 -0.002713818573426 0.004071501946237 + 29 0.005611407226444 0.000948491844641 -0.003134807204573 + 29 -0.005280788925326 -0.006091664958676 0.000110121814493 + 29 -0.000988813083869 0.005454911975462 -0.002945464648260 + 29 -0.003299712877477 -0.004131493486771 -0.002095453932925 + 29 0.002535964500376 -0.000852266263890 0.005285206922599 + 29 -0.003388012190211 -0.001072173002148 0.003045839770886 + 29 -0.002476197763185 -0.001953036439937 0.003072885793347 + 29 0.006066156181467 0.001207156929730 -0.001731779729790 + 29 -0.006312415665002 -0.002316376204469 0.004526893494583 + 29 -0.001598884208526 0.003224582924479 -0.004845261452113 + 29 0.002653869684737 0.005971441615094 0.002413480792449 + 29 0.004982783467450 -0.004422775156758 -0.006610016025507 + 29 0.004564437654756 -0.005685785296815 -0.004457294738676 + 29 -0.005251980910629 0.002785661466233 0.003689366114766 + 29 0.001894982758259 -0.000166979331337 0.000684997881661 + 29 0.005941010277270 0.003333575765732 -0.002542052299796 + 29 0.004796874776387 -0.003478918109755 -0.005246383944281 + 29 0.001543630105382 -0.005305449495873 0.002075195178924 + 29 -0.004606772847562 -0.006649812348521 0.005612364255735 + 29 0.000984170983957 -0.002620976638878 0.003610423590703 + 29 0.003098246607582 -0.000748759610777 -0.005870286613037 + 29 -0.000957943396960 0.001041509251867 0.003536113517503 + 29 0.002876466698266 0.005139465695241 -0.003162045470669 + 29 -0.004140246067724 -0.006351489937852 0.004664451536776 + 29 0.003747113925761 0.004034096865227 0.000769612712957 + 29 0.004332611218474 -0.001543159634675 0.003944412645481 + 29 0.005080938470597 0.004204499154631 0.005541735621902 + 29 0.002835784700941 0.000136186810073 0.006019198143389 + 29 -0.003908658709224 0.001394758370728 0.002529635391402 + 29 0.001950309675073 0.002524972415656 0.005932796086457 + 29 0.003913568141976 -0.004239594782752 0.003381531401739 + 29 -0.003447345570613 0.004095814058581 -0.003133482659599 + 29 -0.005010409261727 -0.004460620993496 0.004735666172541 + 29 0.005196430063825 0.001097630263181 0.001285223772283 + 29 -0.004509459414181 0.001193448499532 -0.005441161263511 + 29 -0.000418122129155 -0.001410747759935 0.003867401085800 + 29 -0.002288852349466 0.002960461374841 -0.005416696445195 + 29 -0.005763885379852 0.000356328870704 -0.001843915257975 + 29 0.002868751087143 0.003008182124713 -0.002217203349098 + 29 -0.001110772237677 -0.000144808050935 0.000424710284885 + 29 -0.006322263068599 -0.005396987837384 -0.002336915444973 + 29 0.000526385187120 0.005103115961612 0.004707999252445 + 29 0.004308446806614 -0.004329253799751 0.001392699855329 + 29 0.005722388739595 -0.001486436874394 0.002936787863846 + 29 -0.006378295385426 -0.004060088043360 -0.003595596852352 + 29 -0.003870191488019 0.002840780540140 -0.004004592845329 + 29 -0.005251592234884 0.003976117889035 0.005930320037905 + 29 0.002771756784140 -0.000599032097252 -0.002371253800197 + 29 0.003935998541687 0.004967429425113 0.001518991186279 + 29 -0.002151201145200 0.003823814997292 -0.005633734180996 + 29 0.004837711953480 -0.000635358047126 -0.004507744650985 + 29 0.001187784037965 0.001144590022837 0.004513773717260 + 29 -0.001293164275015 0.004847860274585 -0.001026288349107 + 29 -0.004632706899277 0.004509918176048 0.003338442718238 + 29 0.005665918479341 -0.003916286019229 -0.001640198331756 + 29 0.004841792125666 -0.005907126559877 -0.000480877985418 + 29 -0.001601853899029 0.003136772228181 0.003600248083398 + 29 0.000979164281873 0.004419190862495 0.004740872792380 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459082E+06 + 29 0.1661393062E+03 -0.1678445823E+04 0.1899927242E+02 + 29 0.1661608724E+03 -0.1678492160E+04 0.1900017596E+02 + 29 0.1661619308E+03 -0.1678436123E+04 0.1900017024E+02 + 29 0.1661682012E+03 -0.1678459175E+04 0.1900085266E+02 + 29 0.1661802466E+03 -0.1678511460E+04 0.1900086583E+02 + 29 0.1661719336E+03 -0.1678323372E+04 0.1900029220E+02 + 29 0.1661480195E+03 -0.1678563175E+04 0.1900042837E+02 + 29 0.1661458935E+03 -0.1678550713E+04 0.1899900959E+02 + 29 0.1661559413E+03 -0.1678367013E+04 0.1899909828E+02 + 29 0.1661454034E+03 -0.1678842555E+04 0.1899939669E+02 + 29 0.1661801374E+03 -0.1678452275E+04 0.1900134846E+02 + 29 0.1661499718E+03 -0.1678474669E+04 0.1899970114E+02 + 29 0.1661630676E+03 -0.1678352281E+04 0.1900029286E+02 + 29 0.1661627889E+03 -0.1678328343E+04 0.1900027795E+02 + 29 0.1661611907E+03 -0.1678431686E+04 0.1899968352E+02 + 29 0.1661851770E+03 -0.1678462847E+04 0.1900133919E+02 + 29 0.1661672528E+03 -0.1678406752E+04 0.1900019560E+02 + 29 0.1661342628E+03 -0.1678492845E+04 0.1900003347E+02 + 29 0.1661472613E+03 -0.1678501811E+04 0.1899911702E+02 + 29 0.1661732454E+03 -0.1678298433E+04 0.1899971127E+02 + 29 0.1661620973E+03 -0.1678307793E+04 0.1899967058E+02 + 29 0.1661590221E+03 -0.1678517776E+04 0.1899912001E+02 + 29 0.1661350277E+03 -0.1678710914E+04 0.1899941390E+02 + 29 0.1661534790E+03 -0.1678387863E+04 0.1900040046E+02 + 29 0.1661401081E+03 -0.1678637110E+04 0.1899839382E+02 + 29 0.1661718935E+03 -0.1678580859E+04 0.1900106292E+02 + 29 0.1661821759E+03 -0.1678474881E+04 0.1900139840E+02 + 29 0.1661483420E+03 -0.1678566199E+04 0.1899898218E+02 + 29 0.1661594156E+03 -0.1678175267E+04 0.1900026877E+02 + 29 0.1661373526E+03 -0.1678600737E+04 0.1899925908E+02 + 29 0.1661741184E+03 -0.1678464474E+04 0.1900055241E+02 + 29 0.1661395669E+03 -0.1678514323E+04 0.1899921578E+02 + 29 0.1661590430E+03 -0.1678693093E+04 0.1900119746E+02 + 29 0.1661501755E+03 -0.1678316723E+04 0.1900022807E+02 + 29 0.1661581004E+03 -0.1678424419E+04 0.1899973969E+02 + 29 0.1661655391E+03 -0.1678287809E+04 0.1899903290E+02 + 29 0.1661715591E+03 -0.1678457784E+04 0.1899952194E+02 + 29 0.1661994218E+03 -0.1678497359E+04 0.1900152162E+02 + 29 0.1661653239E+03 -0.1678334434E+04 0.1899974099E+02 + 29 0.1661504929E+03 -0.1678387254E+04 0.1899994982E+02 + 29 0.1661534569E+03 -0.1678626201E+04 0.1900103213E+02 + 29 0.1661742453E+03 -0.1678388329E+04 0.1900019305E+02 + 29 0.1661573181E+03 -0.1678371557E+04 0.1899909060E+02 + 29 0.1661741269E+03 -0.1678379866E+04 0.1900078330E+02 + 29 0.1661616546E+03 -0.1678467770E+04 0.1899978365E+02 + 29 0.1661656365E+03 -0.1678403028E+04 0.1900039835E+02 + 29 0.1661519455E+03 -0.1678584462E+04 0.1900043242E+02 + 29 0.1661494746E+03 -0.1678450577E+04 0.1899917869E+02 + 29 0.1661876446E+03 -0.1678324968E+04 0.1900069622E+02 + 29 0.1661562037E+03 -0.1678343245E+04 0.1899916274E+02 + 29 0.1661675744E+03 -0.1678444652E+04 0.1899928843E+02 + 29 0.1661732611E+03 -0.1678315643E+04 0.1900048818E+02 + 29 0.1661515740E+03 -0.1678322823E+04 0.1899956880E+02 + 29 0.1661305991E+03 -0.1678354175E+04 0.1899842691E+02 + 29 0.1661472886E+03 -0.1678623178E+04 0.1900075356E+02 + 29 0.1661661488E+03 -0.1678408405E+04 0.1900055196E+02 + 29 0.1661738685E+03 -0.1678318517E+04 0.1900049643E+02 + 29 0.1661485184E+03 -0.1678470307E+04 0.1899987155E+02 + 29 0.1661470108E+03 -0.1678691693E+04 0.1900005393E+02 + 29 0.1661396294E+03 -0.1678474879E+04 0.1900013854E+02 + 29 0.1661663844E+03 -0.1678603867E+04 0.1900053414E+02 + 29 0.1661510724E+03 -0.1678328864E+04 0.1899899774E+02 + 29 0.1661641961E+03 -0.1678412285E+04 0.1900077954E+02 + 29 0.1661676278E+03 -0.1678505229E+04 0.1899968450E+02 + 29 0.1661497635E+03 -0.1678509121E+04 0.1899985005E+02 + 29 0.1661712206E+03 -0.1678303397E+04 0.1899968663E+02 + 29 0.1661607314E+03 -0.1678287375E+04 0.1900089538E+02 + 29 0.1661604108E+03 -0.1678500933E+04 0.1899987842E+02 + 29 0.1661357341E+03 -0.1678647186E+04 0.1899911583E+02 + 29 0.1661701646E+03 -0.1678453406E+04 0.1900126428E+02 + 29 0.1661694609E+03 -0.1678360358E+04 0.1899920990E+02 + 29 0.1661533517E+03 -0.1678489475E+04 0.1899973631E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9000000000E+01, Etot,Ep,Ek (eV) = -0.3576797971E+06 -0.3576823421E+06 0.2544967552E+01, SCF = 5 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9000000000E+01 0.27345E+03 0.30000E+03 0.45236E+03 0.10000E+03 0.40712E+04 + TOTAL MOMENTUM + 0.56129E+00 -0.52687E+00 0.23491E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5638853641E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.735357E+03 -0.375690E+00 -0.196316E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.375679E+00 0.735479E+03 -0.228132E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.196329E+00 -0.228119E+00 0.735463E+03 + Pressure Internal(Hartree/bohr^3) + -0.4684883258E-02 0.2393446475E-05 0.1250750072E-05 + 0.2393446475E-05 -0.4685657393E-02 0.1453364244E-05 + 0.1250750072E-05 0.1453364244E-05 -0.4685555221E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998872630361290 0.999386917644390 0.003156238208957 1 1 1 + 29 0.165683371163499 0.169702143312974 0.997076712366664 1 1 1 + 29 0.163708430308300 0.998340692192013 0.250479894603494 1 1 1 + 29 0.002360470970792 0.164544788290514 0.253562487385799 1 1 1 + 29 0.997476671714374 0.000957239421661 0.494763306576866 1 1 1 + 29 0.164632468377609 0.164852981609545 0.498183342441619 1 1 1 + 29 0.169045338501600 0.998663492034678 0.746032373655018 1 1 1 + 29 0.001633113017319 0.167478272740112 0.745772609504798 1 1 1 + 29 0.998859176375497 0.331225442780031 0.000705804212293 1 1 1 + 29 0.163422121131387 0.497148437090952 0.004350910181238 1 1 1 + 29 0.169824788991028 0.333558300517864 0.254572844383526 1 1 1 + 29 0.001660512404733 0.502499796449026 0.251428497956558 1 1 1 + 29 0.000568274275127 0.334030294734780 0.504238892282180 1 1 1 + 29 0.165229817848560 0.498529648689071 0.503144211104435 1 1 1 + 29 0.169585343005843 0.333844472246857 0.747523515601566 1 1 1 + 29 0.997197413219082 0.496758537898062 0.750019117799698 1 1 1 + 29 0.999492021785554 0.669550845494120 0.997633363041909 1 1 1 + 29 0.164892042057070 0.831121846894806 0.998312539071706 1 1 1 + 29 0.167997823940798 0.666193875734600 0.254152377641384 1 1 1 + 29 0.998181458156674 0.832803733175846 0.252382357091831 1 1 1 + 29 0.998664751338707 0.665644890112753 0.502388401988437 1 1 1 + 29 0.169876291025867 0.834012197600687 0.498576045189126 1 1 1 + 29 0.163302472536071 0.665479074995159 0.753576376552284 1 1 1 + 29 0.999141680774328 0.834980466932514 0.746202619490180 1 1 1 + 29 0.334762053977809 0.003178313112374 0.001866177806105 1 1 1 + 29 0.502671724082510 0.164312684874530 0.994767666266563 1 1 1 + 29 0.502445860106230 0.996909303432212 0.246442420858870 1 1 1 + 29 0.330518152414107 0.168199410117388 0.252878469235321 1 1 1 + 29 0.334296604128295 0.999845361395991 0.500597360612915 1 1 1 + 29 0.503164359273767 0.168426025451248 0.497980319842650 1 1 1 + 29 0.502524176263732 0.998154993547648 0.745904933810128 1 1 1 + 29 0.334107745000969 0.163837163538224 0.751739837071342 1 1 1 + 29 0.330860340853120 0.329823323567084 0.004470947336247 1 1 1 + 29 0.500521815035626 0.498628966572656 0.002836225170404 1 1 1 + 29 0.501646937166651 0.332952487755502 0.245392511146092 1 1 1 + 29 0.332820476609761 0.500544255320631 0.252823566661954 1 1 1 + 29 0.334822486400474 0.336104848991721 0.497430132584106 1 1 1 + 29 0.497790818789595 0.496606300828331 0.503771942377306 1 1 1 + 29 0.502025961021997 0.335499630503889 0.750480307099984 1 1 1 + 29 0.335680375956582 0.499195170195707 0.752961017274962 1 1 1 + 29 0.336066739481989 0.668896750914946 0.004350286250709 1 1 1 + 29 0.501498950367154 0.833425679228319 0.004803173862659 1 1 1 + 29 0.497888296225474 0.667423569369801 0.251935458738347 1 1 1 + 29 0.334402760848244 0.834644102655066 0.254740333464714 1 1 1 + 29 0.335425755498644 0.664443807921147 0.502575961856948 1 1 1 + 29 0.498118650397386 0.835546503911199 0.497432695911308 1 1 1 + 29 0.497299945761261 0.664267529289610 0.753743274974611 1 1 1 + 29 0.336065742779094 0.833933554053163 0.750948198780595 1 1 1 + 29 0.664251341076839 0.000631586271085 0.995684917853193 1 1 1 + 29 0.833076137855782 0.165960931425692 0.003137585745835 1 1 1 + 29 0.832185378851430 0.001561986947793 0.245701287963140 1 1 1 + 29 0.663629430686070 0.166871321881181 0.248535940324087 1 1 1 + 29 0.668151519710325 0.001584916440232 0.498256373897279 1 1 1 + 29 0.832790695392894 0.166534737970285 0.500327029616354 1 1 1 + 29 0.829964991437868 0.997110648307838 0.748143863654472 1 1 1 + 29 0.666884508014908 0.169344336327106 0.753784877557501 1 1 1 + 29 0.668922453719230 0.330991550411213 0.001170464750070 1 1 1 + 29 0.836358528345817 0.499192199279656 0.002287680339604 1 1 1 + 29 0.829948927231204 0.331189633080146 0.247040444345362 1 1 1 + 29 0.664614915671625 0.501493616209313 0.246817356695416 1 1 1 + 29 0.663838007321589 0.335416481618715 0.504746707382157 1 1 1 + 29 0.834814653775483 0.499699781324438 0.498207224710926 1 1 1 + 29 0.835458548130600 0.335983180912290 0.751192395767275 1 1 1 + 29 0.665483545010855 0.502010836992627 0.745464182447315 1 1 1 + 29 0.669238533320860 0.666326713267001 0.996389435077111 1 1 1 + 29 0.833988021317730 0.833901292850169 0.003559949469605 1 1 1 + 29 0.832662526740271 0.669245758092965 0.249225647565983 1 1 1 + 29 0.664169779993578 0.835745854612415 0.252620400452906 1 1 1 + 29 0.669716416122194 0.664568421965324 0.498683735415801 1 1 1 + 29 0.835946407799003 0.830194752071743 0.499640378046231 1 1 1 + 29 0.832473462085632 0.668331893999409 0.752832764348858 1 1 1 + 29 0.667218360703550 0.835737423838872 0.753833120691733 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001127369638710 -0.000613082355610 0.003156238208957 1 1 1 + 29 0.165683371163499 0.169702143312975 -0.002923287633336 1 1 1 + 29 0.163708430308300 -0.001659307807987 0.250479894603494 1 1 1 + 29 0.002360470970792 0.164544788290514 0.253562487385799 1 1 1 + 29 -0.002523328285626 0.000957239421661 0.494763306576866 1 1 1 + 29 0.164632468377609 0.164852981609546 0.498183342441619 1 1 1 + 29 0.169045338501600 -0.001336507965322 0.746032373655018 1 1 1 + 29 0.001633113017319 0.167478272740112 0.745772609504798 1 1 1 + 29 -0.001140823624503 0.331225442780031 0.000705804212293 1 1 1 + 29 0.163422121131387 0.497148437090952 0.004350910181238 1 1 1 + 29 0.169824788991028 0.333558300517864 0.254572844383526 1 1 1 + 29 0.001660512404733 0.502499796449026 0.251428497956558 1 1 1 + 29 0.000568274275127 0.334030294734781 0.504238892282180 1 1 1 + 29 0.165229817848560 0.498529648689072 0.503144211104435 1 1 1 + 29 0.169585343005843 0.333844472246857 0.747523515601567 1 1 1 + 29 -0.002802586780918 0.496758537898062 0.750019117799698 1 1 1 + 29 -0.000507978214446 0.669550845494120 -0.002366636958091 1 1 1 + 29 0.164892042057070 0.831121846894806 -0.001687460928294 1 1 1 + 29 0.167997823940798 0.666193875734600 0.254152377641384 1 1 1 + 29 -0.001818541843327 0.832803733175846 0.252382357091831 1 1 1 + 29 -0.001335248661293 0.665644890112753 0.502388401988437 1 1 1 + 29 0.169876291025867 0.834012197600687 0.498576045189126 1 1 1 + 29 0.163302472536071 0.665479074995159 0.753576376552284 1 1 1 + 29 -0.000858319225672 0.834980466932514 0.746202619490181 1 1 1 + 29 0.334762053977809 0.003178313112374 0.001866177806105 1 1 1 + 29 0.502671724082510 0.164312684874530 -0.005232333733437 1 1 1 + 29 0.502445860106230 -0.003090696567788 0.246442420858870 1 1 1 + 29 0.330518152414107 0.168199410117388 0.252878469235321 1 1 1 + 29 0.334296604128295 -0.000154638604009 0.500597360612915 1 1 1 + 29 0.503164359273767 0.168426025451248 0.497980319842651 1 1 1 + 29 0.502524176263732 -0.001845006452352 0.745904933810128 1 1 1 + 29 0.334107745000969 0.163837163538224 0.751739837071342 1 1 1 + 29 0.330860340853120 0.329823323567084 0.004470947336247 1 1 1 + 29 0.500521815035626 0.498628966572655 0.002836225170403 1 1 1 + 29 0.501646937166651 0.332952487755502 0.245392511146092 1 1 1 + 29 0.332820476609761 0.500544255320631 0.252823566661954 1 1 1 + 29 0.334822486400474 0.336104848991720 0.497430132584106 1 1 1 + 29 0.497790818789595 0.496606300828331 0.503771942377306 1 1 1 + 29 0.502025961021997 0.335499630503889 0.750480307099984 1 1 1 + 29 0.335680375956582 0.499195170195707 0.752961017274962 1 1 1 + 29 0.336066739481988 0.668896750914946 0.004350286250709 1 1 1 + 29 0.501498950367154 0.833425679228318 0.004803173862659 1 1 1 + 29 0.497888296225475 0.667423569369801 0.251935458738347 1 1 1 + 29 0.334402760848244 0.834644102655066 0.254740333464714 1 1 1 + 29 0.335425755498644 0.664443807921146 0.502575961856949 1 1 1 + 29 0.498118650397386 0.835546503911200 0.497432695911307 1 1 1 + 29 0.497299945761262 0.664267529289610 0.753743274974611 1 1 1 + 29 0.336065742779094 0.833933554053164 0.750948198780595 1 1 1 + 29 0.664251341076839 0.000631586271085 -0.004315082146807 1 1 1 + 29 0.833076137855782 0.165960931425691 0.003137585745835 1 1 1 + 29 0.832185378851431 0.001561986947793 0.245701287963140 1 1 1 + 29 0.663629430686070 0.166871321881181 0.248535940324087 1 1 1 + 29 0.668151519710325 0.001584916440232 0.498256373897279 1 1 1 + 29 0.832790695392894 0.166534737970285 0.500327029616355 1 1 1 + 29 0.829964991437868 -0.002889351692162 0.748143863654472 1 1 1 + 29 0.666884508014908 0.169344336327106 0.753784877557501 1 1 1 + 29 0.668922453719230 0.330991550411213 0.001170464750070 1 1 1 + 29 0.836358528345816 0.499192199279656 0.002287680339604 1 1 1 + 29 0.829948927231204 0.331189633080146 0.247040444345363 1 1 1 + 29 0.664614915671625 0.501493616209312 0.246817356695416 1 1 1 + 29 0.663838007321589 0.335416481618715 0.504746707382157 1 1 1 + 29 0.834814653775482 0.499699781324438 0.498207224710926 1 1 1 + 29 0.835458548130600 0.335983180912291 0.751192395767275 1 1 1 + 29 0.665483545010855 0.502010836992627 0.745464182447315 1 1 1 + 29 0.669238533320860 0.666326713267002 -0.003610564922889 1 1 1 + 29 0.833988021317730 0.833901292850169 0.003559949469605 1 1 1 + 29 0.832662526740271 0.669245758092966 0.249225647565983 1 1 1 + 29 0.664169779993578 0.835745854612415 0.252620400452906 1 1 1 + 29 0.669716416122194 0.664568421965324 0.498683735415801 1 1 1 + 29 0.835946407799003 0.830194752071743 0.499640378046231 1 1 1 + 29 0.832473462085631 0.668331893999409 0.752832764348858 1 1 1 + 29 0.667218360703550 0.835737423838873 0.753833120691733 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.155696535131668 -0.090559941299228 0.379299754584618 + 29 0.057041051356426 0.361908451265548 -0.147869380256505 + 29 -0.336493176521306 -0.042013492569085 0.161759779390749 + 29 0.221014365947899 -0.375012513331672 0.228001112141288 + 29 -0.063009536137824 0.193307693494194 -0.356953508402043 + 29 -0.295588338063793 -0.121374135744305 -0.199493708249244 + 29 0.263966679737150 -0.066783521391838 -0.267402518130369 + 29 0.211125689021734 0.243146835039500 -0.254849225256406 + 29 -0.148635201246499 -0.023079482210234 -0.133581549470339 + 29 -0.253479675210359 -0.218670595057783 0.225753441344323 + 29 0.466093039338263 0.006167512785235 0.089168556371488 + 29 0.181901271405889 0.244050972009882 0.011911613994926 + 29 0.094186145973471 0.107207310672511 0.435631910124653 + 29 -0.141164471721034 -0.228632432972064 -0.008229024393702 + 29 0.085642910565248 0.069161298863438 -0.119284407018840 + 29 -0.266303909755285 -0.326100300607885 -0.143630124798555 + 29 0.003482579030196 0.243039540675875 -0.185876636802054 + 29 -0.229061686702447 -0.258611949121497 -0.138808744478472 + 29 0.073045312231434 -0.102783117331439 0.144218233652451 + 29 -0.231918311522256 0.066365623530655 0.058358725780499 + 29 -0.188357311500295 -0.043485411480544 0.022282155885704 + 29 0.267424261705511 0.176625601855239 -0.183785286793178 + 29 -0.343233918192777 0.032303128655147 0.158096784782597 + 29 -0.112364400069545 -0.050442117851465 -0.110426082506255 + 29 0.182735928676453 0.307189236697724 -0.001919441692619 + 29 0.326566383610648 -0.235104359604268 -0.248363348757476 + 29 0.288931846057438 -0.504921098595138 -0.234306211224002 + 29 -0.336905406908590 0.302327318256942 0.055828861422219 + 29 -0.046446870358637 -0.218138523236493 0.142655203830137 + 29 0.320083820767933 0.131882485803951 -0.117246184282887 + 29 0.161201243832788 -0.172822701288608 -0.091180932591637 + 29 -0.067789807622115 -0.297216478486105 0.272114048085687 + 29 -0.311717983887218 -0.265739832099384 0.273057505673107 + 29 0.051557782591122 -0.068917938580364 0.102611090662226 + 29 0.161520704419643 0.019262817172473 -0.153875975512398 + 29 -0.058982285057207 0.026436626842950 0.196299213449815 + 29 0.015301543410344 0.381577089922233 -0.260677832086290 + 29 -0.239093860133903 -0.377382143097210 0.343658716675462 + 29 0.293524974820946 0.276164607662732 -0.242953469758286 + 29 0.360120423552704 -0.029697389790554 -0.188384259862085 + 29 0.355594339463797 0.195173445623686 0.140370034908408 + 29 0.120578593278042 0.070786830533303 0.318323485086570 + 29 -0.305566262577282 0.120137246316791 -0.046151070242379 + 29 0.196220221548989 0.032252625206617 0.332321827065564 + 29 0.234139484014385 -0.120522300078576 -0.081847648914060 + 29 -0.327760959449192 0.313719136053255 -0.300412213667463 + 29 -0.363039788581446 -0.304554964233220 0.163870446945683 + 29 0.166267877898713 0.107600235334755 -0.099002761435070 + 29 -0.284605252966204 0.051247431344291 -0.229287693758158 + 29 -0.129399285136617 0.068670346516226 0.309177085694640 + 29 0.096847394813433 0.114758048537677 -0.240866080157093 + 29 -0.208459810314857 0.068688582141823 -0.075287843169809 + 29 0.030031570057853 0.112187017321852 -0.062711180269464 + 29 0.089276125163899 -0.178994936442894 -0.002427422114296 + 29 -0.348377355788048 -0.332003824493813 -0.098886259823995 + 29 -0.164987301481379 0.156590895700138 0.312159641967184 + 29 0.121007133685052 -0.352570827612571 0.195364146644524 + 29 0.233893520014613 -0.130302210346686 0.029709561478264 + 29 -0.300893304232053 -0.163659718117365 -0.378465333154316 + 29 -0.181569695279361 0.097021894829892 -0.187145525563533 + 29 -0.382284715531652 0.102227596264634 0.341809759142277 + 29 0.169430446179301 0.033350240646850 0.083879412310021 + 29 0.314005100400062 0.283738007877726 0.038359451437064 + 29 -0.227582584225303 0.121649750023505 -0.373362835677206 + 29 0.254065874459281 -0.033503106611748 -0.257533533415947 + 29 0.138809163966444 -0.073922685519170 0.155045073236135 + 29 -0.011356574107020 0.260874966722209 0.040122111356623 + 29 -0.350030893574132 0.278605241549177 0.081004551405127 + 29 0.406007230816945 -0.243457290145113 -0.094435394414344 + 29 0.372310124626980 -0.305518476934751 0.018275412373323 + 29 -0.110499925311596 0.155216570053002 0.107806746888336 + 29 0.146271157052688 0.397592915975396 0.351537861394057 + Velocity (bohr/fs) + 29 -0.001932658089448 -0.001045668495671 0.003530096969606 + 29 -0.001851680221902 0.005254003117736 -0.003446189498031 + 29 -0.005134773004539 -0.003003347774450 0.000447783965802 + 29 0.004137736079136 -0.003569833378228 0.004162428346581 + 29 -0.004564350804430 0.001591109801063 -0.006092872400715 + 29 -0.003472133402626 -0.003216576497311 -0.002049337228734 + 29 0.004135265170006 -0.002391788450337 -0.004619901470823 + 29 0.002808593384237 0.001280507898887 -0.004947870379188 + 29 -0.001964202578605 -0.003848084173551 0.000975027334212 + 29 -0.005723642477878 -0.005030932173632 0.005122206875507 + 29 0.005391616942209 0.000405263980303 0.005514069438636 + 29 0.002883028087745 0.004369978677852 0.001737752960134 + 29 0.000956691340953 0.001185288151215 0.004805787778784 + 29 -0.002512336753034 -0.002501313389205 0.003846313930054 + 29 0.005275266816799 0.000877021382171 -0.002928270190753 + 29 -0.004915252719459 -0.005664588608805 0.000142129852220 + 29 -0.000934619629488 0.005085920212941 -0.002731221647456 + 29 -0.003054253306972 -0.003831740495290 -0.001941281625966 + 29 0.002374694237125 -0.000777126867470 0.004951850987658 + 29 -0.003137020989577 -0.001030301668884 0.002860167270960 + 29 -0.002287718512135 -0.001832270850687 0.002895143225409 + 29 0.005656195644020 0.001092505594964 -0.001586186823785 + 29 -0.005868190098588 -0.002195208013898 0.004231818066694 + 29 -0.001479752811815 0.003057868395411 -0.004545310444238 + 29 0.002456522104277 0.005555558835019 0.002279144094597 + 29 0.004617305925298 -0.004113065699577 -0.006174247274216 + 29 0.004232160239116 -0.005233407443970 -0.004145768525361 + 29 -0.004868531091844 0.002549147411199 0.003468570498852 + 29 0.001801433053925 -0.000099477067261 0.000608687388998 + 29 0.005523632903973 0.003112190574860 -0.002368891663434 + 29 0.004485830872628 -0.003238885681900 -0.004929461759169 + 29 0.001475496583221 -0.004929785227538 0.001886073805892 + 29 -0.004266228043990 -0.006207622555671 0.005225822078375 + 29 0.000915688877456 -0.002456436099628 0.003381752153747 + 29 0.002882219038287 -0.000711906644420 -0.005501737029871 + 29 -0.000888590348939 0.000976440874604 0.003286584351740 + 29 0.002711554493686 0.004750392949563 -0.002915698864306 + 29 -0.003845265713347 -0.005895945890018 0.004311947032176 + 29 0.003459262808528 0.003735183741820 0.000791487880576 + 29 0.003994597020954 -0.001449098346226 0.003774369006545 + 29 0.004702125847211 0.003917467062928 0.005194929857675 + 29 0.002645326176548 0.000109736938801 0.005598191335463 + 29 -0.003608761504746 0.001284732837498 0.002400573433238 + 29 0.001788716995454 0.002375514598541 0.005513140135175 + 29 0.003632383762343 -0.003970784128328 0.003214509661574 + 29 -0.003167240538013 0.003783043438107 -0.002878106299120 + 29 -0.004633355563107 -0.004129797159936 0.004427136964639 + 29 0.004861747914887 0.001007614639983 0.001239751797978 + 29 -0.004181571597762 0.001113048820955 -0.005076132762290 + 29 -0.000360084910515 -0.001350296146722 0.003568803733468 + 29 -0.002187040697168 0.002764507469177 -0.005050194278344 + 29 -0.005386326348170 0.000318135950591 -0.001720603012897 + 29 0.002700905874601 0.002810385643885 -0.002076691189700 + 29 -0.001072761021284 -0.000088880018204 0.000401657978083 + 29 -0.005876190296586 -0.005006613956746 -0.002179811454838 + 29 0.000541216433255 0.004776572693455 0.004361985125349 + 29 0.004035915455142 -0.003993452631776 0.001262676246193 + 29 0.005340228319721 -0.001368593449415 0.002764615661533 + 29 -0.005941551346049 -0.003789773116667 -0.003293754006517 + 29 -0.003605723044707 0.002656440165622 -0.003731235345886 + 29 -0.004856164183597 0.003726647675701 0.005507919499136 + 29 0.002571923992381 -0.000574240750400 -0.002261304400081 + 29 0.003632753043712 0.004614325694147 0.001423948562099 + 29 -0.001970029665094 0.003577610104611 -0.005219164858638 + 29 0.004499939663856 -0.000590752369719 -0.004186949411084 + 29 0.001084623115160 0.001100248179821 0.004220607340560 + 29 -0.001217793639472 0.004507713239197 -0.000979704511396 + 29 -0.004280755422716 0.004183689005603 0.003130299091394 + 29 0.005240982644553 -0.003632325284315 -0.001523159374221 + 29 0.004472063266300 -0.005495980531832 -0.000459202039031 + 29 -0.001482959883025 0.002920205785062 0.003370579671234 + 29 0.000885298173648 0.004066191342015 0.004382192280230 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459032E+06 + 29 0.1661446373E+03 -0.1678771386E+04 0.1900048948E+02 + 29 0.1661615768E+03 -0.1678406152E+04 0.1899998705E+02 + 29 0.1661629658E+03 -0.1678469025E+04 0.1900015573E+02 + 29 0.1661644932E+03 -0.1678243377E+04 0.1899971795E+02 + 29 0.1661733491E+03 -0.1678095127E+04 0.1899882258E+02 + 29 0.1661783542E+03 -0.1678491928E+04 0.1900123344E+02 + 29 0.1661433220E+03 -0.1678436709E+04 0.1899947808E+02 + 29 0.1661450493E+03 -0.1678605784E+04 0.1899889891E+02 + 29 0.1661669919E+03 -0.1678738233E+04 0.1900131528E+02 + 29 0.1661296138E+03 -0.1678037081E+04 0.1899569183E+02 + 29 0.1661767446E+03 -0.1678067173E+04 0.1899988180E+02 + 29 0.1661523989E+03 -0.1678609746E+04 0.1900026427E+02 + 29 0.1661673618E+03 -0.1678509794E+04 0.1900093736E+02 + 29 0.1661676332E+03 -0.1678518245E+04 0.1900113326E+02 + 29 0.1661652735E+03 -0.1678509294E+04 0.1900027630E+02 + 29 0.1661800439E+03 -0.1678108095E+04 0.1899964997E+02 + 29 0.1661698200E+03 -0.1678465906E+04 0.1900043091E+02 + 29 0.1661360319E+03 -0.1678645155E+04 0.1900064767E+02 + 29 0.1661495593E+03 -0.1678658353E+04 0.1899953951E+02 + 29 0.1661803319E+03 -0.1678603891E+04 0.1900085333E+02 + 29 0.1661692855E+03 -0.1678657718E+04 0.1900099839E+02 + 29 0.1661588434E+03 -0.1678543053E+04 0.1899884658E+02 + 29 0.1661274778E+03 -0.1678393936E+04 0.1899796113E+02 + 29 0.1661564142E+03 -0.1678525878E+04 0.1900107989E+02 + 29 0.1661401755E+03 -0.1678590015E+04 0.1899830631E+02 + 29 0.1661616126E+03 -0.1677888719E+04 0.1899834910E+02 + 29 0.1661758447E+03 -0.1677964308E+04 0.1899929030E+02 + 29 0.1661500068E+03 -0.1678508986E+04 0.1899923496E+02 + 29 0.1661738786E+03 -0.1678761021E+04 0.1900328081E+02 + 29 0.1661339066E+03 -0.1678470540E+04 0.1899855609E+02 + 29 0.1661711662E+03 -0.1678216695E+04 0.1899956273E+02 + 29 0.1661438135E+03 -0.1678666080E+04 0.1900015722E+02 + 29 0.1661442396E+03 -0.1677864467E+04 0.1899755507E+02 + 29 0.1661594714E+03 -0.1678686456E+04 0.1900231847E+02 + 29 0.1661624198E+03 -0.1678462496E+04 0.1900038005E+02 + 29 0.1661795576E+03 -0.1678730019E+04 0.1900149191E+02 + 29 0.1661740400E+03 -0.1678431633E+04 0.1899957201E+02 + 29 0.1661919048E+03 -0.1677886950E+04 0.1899888771E+02 + 29 0.1661756151E+03 -0.1678541551E+04 0.1900145265E+02 + 29 0.1661576834E+03 -0.1678554551E+04 0.1900162881E+02 + 29 0.1661434923E+03 -0.1678147111E+04 0.1899885284E+02 + 29 0.1661789630E+03 -0.1678378499E+04 0.1900061747E+02 + 29 0.1661658139E+03 -0.1678686509E+04 0.1900066388E+02 + 29 0.1661751773E+03 -0.1678333068E+04 0.1900064058E+02 + 29 0.1661623176E+03 -0.1678478711E+04 0.1899979475E+02 + 29 0.1661685271E+03 -0.1678432372E+04 0.1900075321E+02 + 29 0.1661456251E+03 -0.1678205437E+04 0.1899887544E+02 + 29 0.1661553918E+03 -0.1678692944E+04 0.1900042226E+02 + 29 0.1661914030E+03 -0.1678195681E+04 0.1900063533E+02 + 29 0.1661656806E+03 -0.1678729898E+04 0.1900107693E+02 + 29 0.1661675476E+03 -0.1678459694E+04 0.1899904389E+02 + 29 0.1661797524E+03 -0.1678433167E+04 0.1900149967E+02 + 29 0.1661610656E+03 -0.1678662742E+04 0.1900147353E+02 + 29 0.1661441748E+03 -0.1678996047E+04 0.1900147190E+02 + 29 0.1661347682E+03 -0.1678112021E+04 0.1899801682E+02 + 29 0.1661674818E+03 -0.1678336924E+04 0.1900050359E+02 + 29 0.1661785126E+03 -0.1678371383E+04 0.1900101829E+02 + 29 0.1661476479E+03 -0.1678473231E+04 0.1899971041E+02 + 29 0.1661356127E+03 -0.1678263767E+04 0.1899763338E+02 + 29 0.1661403800E+03 -0.1678559190E+04 0.1900050118E+02 + 29 0.1661561995E+03 -0.1678032134E+04 0.1899778985E+02 + 29 0.1661610873E+03 -0.1678788739E+04 0.1900109715E+02 + 29 0.1661644984E+03 -0.1678403810E+04 0.1900058826E+02 + 29 0.1661676786E+03 -0.1678377792E+04 0.1899918707E+02 + 29 0.1661481465E+03 -0.1678487204E+04 0.1899945170E+02 + 29 0.1661784458E+03 -0.1678596460E+04 0.1900086458E+02 + 29 0.1661651464E+03 -0.1678525940E+04 0.1900176881E+02 + 29 0.1661578897E+03 -0.1678338226E+04 0.1899907822E+02 + 29 0.1661323345E+03 -0.1678534530E+04 0.1899851273E+02 + 29 0.1661654432E+03 -0.1678170319E+04 0.1899986385E+02 + 29 0.1661767073E+03 -0.1678632994E+04 0.1900029207E+02 + 29 0.1661552867E+03 -0.1678470240E+04 0.1899995368E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1000000000E+02, Etot,Ep,Ek (eV) = -0.3576800707E+06 -0.3576822701E+06 0.2199393076E+01, SCF = 3 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1000000000E+02 0.23632E+03 0.30000E+03 0.43075E+03 0.10000E+03 0.43075E+04 + TOTAL MOMENTUM + 0.53029E+00 -0.49754E+00 0.22203E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5376993305E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734979E+03 -0.385142E+00 -0.199287E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.385115E+00 0.735085E+03 -0.231737E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.199277E+00 -0.231730E+00 0.735092E+03 + Pressure Internal(Hartree/bohr^3) + -0.4682476556E-02 0.2453613447E-05 0.1269603327E-05 + 0.2453613447E-05 -0.4683148852E-02 0.1476350616E-05 + 0.1269603327E-05 0.1476350616E-05 -0.4683192756E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998782232438300 0.999338051833940 0.003402917831442 1 1 1 + 29 0.165595319836978 0.169948322220373 0.996833564714385 1 1 1 + 29 0.163467717773693 0.998198816754724 0.250509994028427 1 1 1 + 29 0.002554793897125 0.164378424252442 0.253855651820081 1 1 1 + 29 0.997261050028710 0.001031206691149 0.494334422128438 1 1 1 + 29 0.164470174121361 0.164701567179076 0.498039919813605 1 1 1 + 29 0.169239244305896 0.998550738988068 0.745707139227409 1 1 1 + 29 0.001764587614110 0.167537188809736 0.745423955966596 1 1 1 + 29 0.998767235890023 0.331043447865963 0.000776436532173 1 1 1 + 29 0.163152953258445 0.496911816693328 0.004712247519534 1 1 1 + 29 0.170076754046926 0.333577441340063 0.254963437745301 1 1 1 + 29 0.001795714730632 0.502704952026102 0.251551762732409 1 1 1 + 29 0.000612902846596 0.334085653366190 0.504575562202245 1 1 1 + 29 0.165111878209429 0.498412842100048 0.503417405961452 1 1 1 + 29 0.169834459053354 0.333885504370404 0.747316843320974 1 1 1 + 29 0.996966601591317 0.496492672932890 0.750030715331779 1 1 1 + 29 0.999447755496298 0.669789898558794 0.997441380282541 1 1 1 + 29 0.164749064031846 0.830942271573943 0.998176152849113 1 1 1 + 29 0.168109724042843 0.666157807257185 0.254502473481831 1 1 1 + 29 0.998034582132289 0.832754498164110 0.252584832341709 1 1 1 + 29 0.998557774210723 0.665558460058238 0.502593738878186 1 1 1 + 29 0.170142168731130 0.834062679092777 0.498465344026345 1 1 1 + 29 0.163027089449197 0.665374935016048 0.753875200775397 1 1 1 + 29 0.999072419150901 0.835125569297612 0.745881035958308 1 1 1 + 29 0.334877061019741 0.003439149104363 0.002028029191316 1 1 1 + 29 0.502888010723652 0.164119628229251 0.994331865506853 1 1 1 + 29 0.502644178158030 0.996665098852243 0.246150505451278 1 1 1 + 29 0.330290045814645 0.168317966028000 0.253124170845497 1 1 1 + 29 0.334382202878319 0.999842176848141 0.500639085288809 1 1 1 + 29 0.503423593883418 0.168572425146730 0.497813345026073 1 1 1 + 29 0.502735394885050 0.998002882600584 0.745555871774642 1 1 1 + 29 0.334178064091554 0.163605880008749 0.751870905912121 1 1 1 + 29 0.330660569371454 0.329531331275844 0.004839146049610 1 1 1 + 29 0.500564800572648 0.498513168225357 0.003075271838190 1 1 1 + 29 0.501782243617040 0.332918653723612 0.245003471727644 1 1 1 + 29 0.332778825715310 0.500590292216307 0.253054873854083 1 1 1 + 29 0.334950735928935 0.336327051131073 0.497225835050589 1 1 1 + 29 0.497610466832241 0.496329842502351 0.504074511079693 1 1 1 + 29 0.502187660443899 0.335674512471344 0.750539053609685 1 1 1 + 29 0.335866951037062 0.499126781969218 0.753230992088735 1 1 1 + 29 0.336286838379801 0.669080827579210 0.004717682312102 1 1 1 + 29 0.501623329164236 0.833430379161118 0.005197338271680 1 1 1 + 29 0.497719604151948 0.667483545043499 0.252106395893295 1 1 1 + 29 0.334486061867379 0.834756326655628 0.255128312055768 1 1 1 + 29 0.335596064916164 0.664256685721780 0.502805066961181 1 1 1 + 29 0.497971013636932 0.835723388969617 0.497231484152815 1 1 1 + 29 0.497083154262187 0.664074165960500 0.754055907350036 1 1 1 + 29 0.336294720724003 0.833980499433785 0.751037265472870 1 1 1 + 29 0.664055387497287 0.000683916375621 0.995326889067019 1 1 1 + 29 0.833059996830018 0.165896532776496 0.003387748793946 1 1 1 + 29 0.832081174442740 0.001692048087073 0.245345222313443 1 1 1 + 29 0.663375915692028 0.166885901430336 0.248414557608413 1 1 1 + 29 0.668279162231110 0.001717167274685 0.498109575209505 1 1 1 + 29 0.832739290387118 0.166531781512355 0.500355574898424 1 1 1 + 29 0.829689265589878 0.996875971047062 0.747990122078393 1 1 1 + 29 0.666911280453022 0.169569349969185 0.754091329408844 1 1 1 + 29 0.669112655642586 0.330804976744850 0.001258073581502 1 1 1 + 29 0.836609683469802 0.499128324942693 0.002483671227422 1 1 1 + 29 0.829669775571378 0.331011380823031 0.246810537574625 1 1 1 + 29 0.664445500923313 0.501618685725279 0.246554380983887 1 1 1 + 29 0.663610803249815 0.335592175012619 0.505134215825926 1 1 1 + 29 0.834935216560321 0.499672365517857 0.498045780916053 1 1 1 + 29 0.835628316916274 0.336199625769544 0.751293101541932 1 1 1 + 29 0.665391880385158 0.502179339692045 0.745097507853908 1 1 1 + 29 0.669449770856509 0.666298983033163 0.996094839083010 1 1 1 + 29 0.834038393944759 0.833953891719489 0.003858009660668 1 1 1 + 29 0.832604959582532 0.669457316022291 0.249155662803907 1 1 1 + 29 0.663969588567660 0.835941950352339 0.252841819109952 1 1 1 + 29 0.669961670512719 0.664398180430145 0.498576572949809 1 1 1 + 29 0.836155499445803 0.829936724653654 0.499607580709918 1 1 1 + 29 0.832404035620325 0.668469042677067 0.753070963249398 1 1 1 + 29 0.667259245769536 0.835927126106050 0.754140594586743 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001217767561700 -0.000661948166060 0.003402917831442 1 1 1 + 29 0.165595319836978 0.169948322220373 -0.003166435285615 1 1 1 + 29 0.163467717773693 -0.001801183245276 0.250509994028428 1 1 1 + 29 0.002554793897125 0.164378424252442 0.253855651820081 1 1 1 + 29 -0.002738949971291 0.001031206691149 0.494334422128438 1 1 1 + 29 0.164470174121360 0.164701567179077 0.498039919813605 1 1 1 + 29 0.169239244305896 -0.001449261011932 0.745707139227409 1 1 1 + 29 0.001764587614110 0.167537188809736 0.745423955966596 1 1 1 + 29 -0.001232764109977 0.331043447865963 0.000776436532173 1 1 1 + 29 0.163152953258445 0.496911816693328 0.004712247519533 1 1 1 + 29 0.170076754046925 0.333577441340063 0.254963437745302 1 1 1 + 29 0.001795714730632 0.502704952026102 0.251551762732409 1 1 1 + 29 0.000612902846596 0.334085653366190 0.504575562202245 1 1 1 + 29 0.165111878209429 0.498412842100048 0.503417405961452 1 1 1 + 29 0.169834459053354 0.333885504370405 0.747316843320974 1 1 1 + 29 -0.003033398408683 0.496492672932890 0.750030715331779 1 1 1 + 29 -0.000552244503701 0.669789898558794 -0.002558619717459 1 1 1 + 29 0.164749064031846 0.830942271573943 -0.001823847150887 1 1 1 + 29 0.168109724042842 0.666157807257185 0.254502473481832 1 1 1 + 29 -0.001965417867711 0.832754498164109 0.252584832341709 1 1 1 + 29 -0.001442225789276 0.665558460058238 0.502593738878186 1 1 1 + 29 0.170142168731130 0.834062679092777 0.498465344026345 1 1 1 + 29 0.163027089449196 0.665374935016048 0.753875200775397 1 1 1 + 29 -0.000927580849099 0.835125569297612 0.745881035958308 1 1 1 + 29 0.334877061019741 0.003439149104363 0.002028029191316 1 1 1 + 29 0.502888010723653 0.164119628229251 -0.005668134493147 1 1 1 + 29 0.502644178158030 -0.003334901147757 0.246150505451278 1 1 1 + 29 0.330290045814645 0.168317966028000 0.253124170845497 1 1 1 + 29 0.334382202878319 -0.000157823151859 0.500639085288809 1 1 1 + 29 0.503423593883418 0.168572425146729 0.497813345026073 1 1 1 + 29 0.502735394885050 -0.001997117399416 0.745555871774643 1 1 1 + 29 0.334178064091554 0.163605880008749 0.751870905912121 1 1 1 + 29 0.330660569371454 0.329531331275844 0.004839146049610 1 1 1 + 29 0.500564800572648 0.498513168225357 0.003075271838190 1 1 1 + 29 0.501782243617041 0.332918653723612 0.245003471727645 1 1 1 + 29 0.332778825715310 0.500590292216308 0.253054873854083 1 1 1 + 29 0.334950735928935 0.336327051131073 0.497225835050589 1 1 1 + 29 0.497610466832241 0.496329842502352 0.504074511079693 1 1 1 + 29 0.502187660443899 0.335674512471344 0.750539053609685 1 1 1 + 29 0.335866951037061 0.499126781969218 0.753230992088735 1 1 1 + 29 0.336286838379801 0.669080827579210 0.004717682312102 1 1 1 + 29 0.501623329164236 0.833430379161118 0.005197338271680 1 1 1 + 29 0.497719604151948 0.667483545043500 0.252106395893295 1 1 1 + 29 0.334486061867379 0.834756326655628 0.255128312055768 1 1 1 + 29 0.335596064916164 0.664256685721780 0.502805066961182 1 1 1 + 29 0.497971013636932 0.835723388969618 0.497231484152815 1 1 1 + 29 0.497083154262188 0.664074165960501 0.754055907350036 1 1 1 + 29 0.336294720724003 0.833980499433785 0.751037265472870 1 1 1 + 29 0.664055387497287 0.000683916375621 -0.004673110932981 1 1 1 + 29 0.833059996830018 0.165896532776495 0.003387748793945 1 1 1 + 29 0.832081174442740 0.001692048087073 0.245345222313443 1 1 1 + 29 0.663375915692028 0.166885901430337 0.248414557608413 1 1 1 + 29 0.668279162231110 0.001717167274685 0.498109575209505 1 1 1 + 29 0.832739290387118 0.166531781512355 0.500355574898425 1 1 1 + 29 0.829689265589878 -0.003124028952938 0.747990122078393 1 1 1 + 29 0.666911280453023 0.169569349969185 0.754091329408844 1 1 1 + 29 0.669112655642586 0.330804976744849 0.001258073581502 1 1 1 + 29 0.836609683469802 0.499128324942693 0.002483671227422 1 1 1 + 29 0.829669775571378 0.331011380823031 0.246810537574625 1 1 1 + 29 0.664445500923313 0.501618685725279 0.246554380983887 1 1 1 + 29 0.663610803249815 0.335592175012619 0.505134215825926 1 1 1 + 29 0.834935216560321 0.499672365517856 0.498045780916054 1 1 1 + 29 0.835628316916274 0.336199625769544 0.751293101541931 1 1 1 + 29 0.665391880385158 0.502179339692045 0.745097507853908 1 1 1 + 29 0.669449770856509 0.666298983033163 -0.003905160916990 1 1 1 + 29 0.834038393944759 0.833953891719489 0.003858009660668 1 1 1 + 29 0.832604959582532 0.669457316022291 0.249155662803907 1 1 1 + 29 0.663969588567660 0.835941950352339 0.252841819109952 1 1 1 + 29 0.669961670512719 0.664398180430145 0.498576572949809 1 1 1 + 29 0.836155499445803 0.829936724653654 0.499607580709918 1 1 1 + 29 0.832404035620325 0.668469042677067 0.753070963249398 1 1 1 + 29 0.667259245769536 0.835927126106050 0.754140594586744 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.167195388339375 -0.096407781256449 0.406433258132274 + 29 0.061364827850473 0.391444323268996 -0.159523924234732 + 29 -0.364382900398412 -0.044528987761900 0.173010661153184 + 29 0.239972596210928 -0.404337621807326 0.248864033121017 + 29 -0.066417104325663 0.208383287071540 -0.384831173833207 + 29 -0.317696450292099 -0.129323209160052 -0.215986034498004 + 29 0.284479089326808 -0.072257527031801 -0.289332679961642 + 29 0.226305124118138 0.260169034777967 -0.275638516563360 + 29 -0.158481216494458 -0.026752388453811 -0.142679977075925 + 29 -0.271445385596825 -0.232522503364305 0.242942483384740 + 29 0.503657342383039 0.005910237757722 0.096950560963632 + 29 0.194975970972723 0.260438284911016 0.012295118318594 + 29 0.099945099480817 0.116262279180596 0.468073554119781 + 29 -0.152709312308730 -0.247530429066764 -0.007532776347309 + 29 0.094124204431302 0.075507973324234 -0.129784960704519 + 29 -0.289524837723530 -0.353391503202610 -0.154522748482261 + 29 0.005623984803923 0.264342463330790 -0.201472649391230 + 29 -0.245222135737968 -0.279628515479427 -0.149475965851083 + 29 0.079028143720807 -0.110515310829897 0.156266305784008 + 29 -0.251513487914546 0.070720453318350 0.064800696613425 + 29 -0.203241382411643 -0.045744203821154 0.024464897499649 + 29 0.289714961521556 0.189952479694288 -0.199011654095379 + 29 -0.368850878428862 0.036248326762612 0.172274552919757 + 29 -0.122145062195195 -0.053301051923593 -0.121530364469776 + 29 0.196111528234818 0.330087066180244 -0.001881693680988 + 29 0.350683064837296 -0.254705696177702 -0.264972319328088 + 29 0.309994226606639 -0.543622931612655 -0.254104352219412 + 29 -0.360551961704474 0.325670394356697 0.058174415036048 + 29 -0.049114493401638 -0.234824723784308 0.152927607105725 + 29 0.344852201940290 0.143025981516379 -0.128154247091245 + 29 0.174407320935259 -0.188276899383728 -0.099901735304593 + 29 -0.071632425679268 -0.319557534052068 0.291083635326583 + 29 -0.336429240867463 -0.288679398172515 0.293548309433385 + 29 0.056474552122643 -0.076566067968959 0.112083511014346 + 29 0.175034934450560 0.020193218083489 -0.169324575338020 + 29 -0.064019817578498 0.028439761782883 0.213302190471097 + 29 0.016065578676377 0.410215556644983 -0.280862565983807 + 29 -0.257204427219667 -0.407441917168627 0.370147133802290 + 29 0.315073800694751 0.298605330549412 -0.262246597848590 + 29 0.388467607287168 -0.031232319303436 -0.201037177526055 + 29 0.381512192017686 0.208850746761297 0.150783578898501 + 29 0.130703705473590 0.077136354525909 0.344729890746113 + 29 -0.328843779607805 0.129962363151830 -0.050283804928612 + 29 0.210461904187699 0.035986805347299 0.360284754148154 + 29 0.252350218186773 -0.131559294858836 -0.086685044706817 + 29 -0.351121155483791 0.335886802380480 -0.322140056400576 + 29 -0.388687191324960 -0.325285094660466 0.173386302895780 + 29 0.179341865248713 0.114662211452850 -0.106108301261442 + 29 -0.308591364065756 0.055479599621684 -0.248374497240430 + 29 -0.138659079930844 0.073428701010468 0.333226865128262 + 29 0.103065854645344 0.123763110427700 -0.261935021847047 + 29 -0.226857532040497 0.075516128640135 -0.079907309332211 + 29 0.035057285654709 0.120894584951910 -0.067316941042513 + 29 0.094505440401751 -0.192371205913034 -0.002648770031362 + 29 -0.376077704498482 -0.356477041454612 -0.105984931236189 + 29 -0.178104530528693 0.170899192981516 0.340052970512396 + 29 0.133284423235791 -0.381292463830333 0.209905510384702 + 29 0.251773724939903 -0.140673131133430 0.029877839299764 + 29 -0.323536726763241 -0.177413404066548 -0.408058448619980 + 29 -0.197206939307147 0.105030958284124 -0.202441354908552 + 29 -0.413388244721466 0.110333135041203 0.368733341516933 + 29 0.183247054286572 0.036526246549268 0.089457945083842 + 29 0.341101706392169 0.308289698750692 0.041881062305426 + 29 -0.244326885634916 0.129738820237395 -0.401974225027277 + 29 0.275058136946094 -0.034780097710624 -0.276414180928922 + 29 0.150291364093933 -0.079567843290008 0.169354642874893 + 29 -0.012825859243562 0.284241226121796 0.043139933781056 + 29 -0.380365122167292 0.302035040943513 0.087073080324204 + 29 0.434584219794081 -0.260513420622736 -0.098421250869718 + 29 0.402368095579972 -0.330284014965992 0.017807577901336 + 29 -0.120502264385681 0.167867662357741 0.118144356244260 + 29 0.155981538935911 0.429131516495773 0.377586943212783 + Velocity (bohr/fs) + 29 -0.001781613654659 -0.000962234075985 0.003226865221990 + 29 -0.001766650964217 0.004860746401500 -0.003214302040943 + 29 -0.004755377201325 -0.002826562031733 0.000376516033806 + 29 0.003846491736289 -0.003265312995858 0.003867614344390 + 29 -0.004295972453004 0.001447801847841 -0.005655224258152 + 29 -0.003196142164994 -0.003005192316950 -0.001878975088081 + 29 0.003831953233481 -0.002241216915079 -0.004288854344067 + 29 0.002593529064281 0.001140054374024 -0.004602498984416 + 29 -0.001813629323651 -0.003630093367122 0.000960101291788 + 29 -0.005336502117924 -0.004692069439635 0.004775896262426 + 29 0.004960619267167 0.000381353167031 0.005185696048715 + 29 0.002672330621186 0.004059927753618 0.001639073035617 + 29 0.000877137108456 0.001089103572965 0.004416133551001 + 29 -0.002333550301519 -0.002297696737834 0.003637572475331 + 29 0.004960876204611 0.000808737849236 -0.002732924541980 + 29 -0.004568134328336 -0.005259120242287 0.000175936315443 + 29 -0.000884633577718 0.004736201785491 -0.002527388433446 + 29 -0.002820574341774 -0.003546498492824 -0.001794592991841 + 29 0.002223241779453 -0.000704745971436 0.004638353572684 + 29 -0.002897526439677 -0.000992925141534 0.002686124723912 + 29 -0.002107615110489 -0.001719334722324 0.002729844314123 + 29 0.005268259389929 0.000981441535613 -0.001445785138269 + 29 -0.005447008066906 -0.002084382728227 0.003953638814714 + 29 -0.001365878724458 0.002904643122587 -0.004263670353349 + 29 0.002268940302434 0.005161960229433 0.002154680966485 + 29 0.004269585822997 -0.003819152658467 -0.005764011776638 + 29 0.003916490851036 -0.004800092284600 -0.003850257256929 + 29 -0.004504213618392 0.002321721955917 0.003262439275305 + 29 0.001715971977247 -0.000030819675194 0.000534062983037 + 29 0.005127925836475 0.002903152986904 -0.002204735544236 + 29 0.004192990225764 -0.003010873617274 -0.004632457034906 + 29 0.001414030507018 -0.004573366163691 0.001704054361638 + 29 -0.003941822484975 -0.005789824302484 0.004860167628562 + 29 0.000850396672342 -0.002301420154496 0.003166332813985 + 29 0.002677192004448 -0.000678369338192 -0.005154913041712 + 29 -0.000822695561672 0.000915233725349 0.003049188938773 + 29 0.002558469968040 0.004379391867126 -0.002680234251067 + 29 -0.003565134137652 -0.005463092376887 0.003975872808246 + 29 0.003184631261975 0.003450140185882 0.000818571297157 + 29 0.003671073852541 -0.001361124956890 0.003621709806243 + 29 0.004341402182643 0.003646250779179 0.004869403380450 + 29 0.002465189058030 0.000083079030330 0.005198657997467 + 29 -0.003322329666994 0.001179378804596 0.002282376002175 + 29 0.001633875396444 0.002235714489579 0.005114147649578 + 29 0.003365295711306 -0.003717844324309 0.003061733886750 + 29 -0.002898817548216 0.003484933299285 -0.002633399783639 + 29 -0.004274363431678 -0.003815428178087 0.004137285255741 + 29 0.004546895651832 0.000921342517725 0.001200380052382 + 29 -0.003869476036442 0.001037115071700 -0.004731097898712 + 29 -0.000302934914346 -0.001296069845337 0.003283447883772 + 29 -0.002094992202019 0.002579614733130 -0.004703074315280 + 29 -0.005030188120973 0.000280567799146 -0.001604586851546 + 29 0.002543700159193 0.002623735823207 -0.001944657883612 + 29 -0.001039571334571 -0.000032189014921 0.000380338411310 + 29 -0.005452843496070 -0.004635976190700 -0.002031679962874 + 29 0.000559406392222 0.004468919865830 0.004031760785482 + 29 0.003779095344085 -0.003672046763258 0.001136881012073 + 29 0.004979592905849 -0.001255727522525 0.002604683571549 + 29 -0.005528576461055 -0.003534343408410 -0.003003373514306 + 29 -0.003355126304300 0.002482562501830 -0.003472246871734 + 29 -0.004478820944494 0.003492611211325 0.005106710647439 + 29 0.002381664772853 -0.000552497915700 -0.002161474985674 + 29 0.003342117640783 0.004278660001489 0.001334660013293 + 29 -0.001796143308696 0.003346329565097 -0.004824751290999 + 29 0.004179324099778 -0.000548826614946 -0.003882825901720 + 29 0.000984801771499 0.001061324533886 0.003943876129331 + 29 -0.001147632869371 0.004184439969572 -0.000937592795636 + 29 -0.003944076996989 0.003873229302783 0.002935174468789 + 29 0.004836267611771 -0.003362801319882 -0.001412716577684 + 29 0.004118714394629 -0.005105854977753 -0.000439052993999 + 29 -0.001369399281319 0.002714975132490 0.003154202439440 + 29 0.000794573149335 0.003727839425225 0.004040128195890 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459092E+06 + 29 0.1661433448E+03 -0.1678734734E+04 0.1900027337E+02 + 29 0.1661626234E+03 -0.1678414115E+04 0.1899999363E+02 + 29 0.1661638955E+03 -0.1678456043E+04 0.1900010622E+02 + 29 0.1661670974E+03 -0.1678263865E+04 0.1899989390E+02 + 29 0.1661773481E+03 -0.1678151405E+04 0.1899919637E+02 + 29 0.1661801650E+03 -0.1678461378E+04 0.1900113620E+02 + 29 0.1661437175E+03 -0.1678453758E+04 0.1899960416E+02 + 29 0.1661449736E+03 -0.1678603769E+04 0.1899877701E+02 + 29 0.1661666195E+03 -0.1678697722E+04 0.1900099044E+02 + 29 0.1661316843E+03 -0.1678187475E+04 0.1899626445E+02 + 29 0.1661805468E+03 -0.1678110495E+04 0.1900018522E+02 + 29 0.1661524867E+03 -0.1678591170E+04 0.1900012208E+02 + 29 0.1661685455E+03 -0.1678482226E+04 0.1900086796E+02 + 29 0.1661682059E+03 -0.1678488306E+04 0.1900105430E+02 + 29 0.1661654575E+03 -0.1678493747E+04 0.1900010783E+02 + 29 0.1661844869E+03 -0.1678148177E+04 0.1899998513E+02 + 29 0.1661714942E+03 -0.1678451419E+04 0.1900037404E+02 + 29 0.1661346918E+03 -0.1678629273E+04 0.1900058334E+02 + 29 0.1661488096E+03 -0.1678642964E+04 0.1899935937E+02 + 29 0.1661818867E+03 -0.1678562584E+04 0.1900068749E+02 + 29 0.1661697386E+03 -0.1678613477E+04 0.1900081838E+02 + 29 0.1661599789E+03 -0.1678541140E+04 0.1899875193E+02 + 29 0.1661273631E+03 -0.1678451500E+04 0.1899809811E+02 + 29 0.1661560234E+03 -0.1678504319E+04 0.1900099836E+02 + 29 0.1661393423E+03 -0.1678603879E+04 0.1899810531E+02 + 29 0.1661658580E+03 -0.1677995809E+04 0.1899894577E+02 + 29 0.1661808913E+03 -0.1678028065E+04 0.1899975012E+02 + 29 0.1661502921E+03 -0.1678518865E+04 0.1899906266E+02 + 29 0.1661738881E+03 -0.1678698436E+04 0.1900309055E+02 + 29 0.1661330782E+03 -0.1678490145E+04 0.1899849931E+02 + 29 0.1661736284E+03 -0.1678240260E+04 0.1899969169E+02 + 29 0.1661425608E+03 -0.1678651087E+04 0.1899993565E+02 + 29 0.1661477961E+03 -0.1678012751E+04 0.1899835784E+02 + 29 0.1661586116E+03 -0.1678638236E+04 0.1900211855E+02 + 29 0.1661624346E+03 -0.1678451947E+04 0.1900023411E+02 + 29 0.1661795667E+03 -0.1678680552E+04 0.1900116814E+02 + 29 0.1661765615E+03 -0.1678425811E+04 0.1899945419E+02 + 29 0.1661988048E+03 -0.1677972206E+04 0.1899946940E+02 + 29 0.1661762621E+03 -0.1678501667E+04 0.1900116836E+02 + 29 0.1661570662E+03 -0.1678524282E+04 0.1900139218E+02 + 29 0.1661454053E+03 -0.1678219293E+04 0.1899926651E+02 + 29 0.1661808641E+03 -0.1678368152E+04 0.1900053487E+02 + 29 0.1661657907E+03 -0.1678645937E+04 0.1900037022E+02 + 29 0.1661775717E+03 -0.1678324831E+04 0.1900068671E+02 + 29 0.1661630092E+03 -0.1678476940E+04 0.1899973939E+02 + 29 0.1661704618E+03 -0.1678415335E+04 0.1900068479E+02 + 29 0.1661471581E+03 -0.1678258651E+04 0.1899912539E+02 + 29 0.1661543871E+03 -0.1678667110E+04 0.1900018223E+02 + 29 0.1661950098E+03 -0.1678194106E+04 0.1900068757E+02 + 29 0.1661657828E+03 -0.1678683770E+04 0.1900079822E+02 + 29 0.1661692441E+03 -0.1678454479E+04 0.1899896175E+02 + 29 0.1661813601E+03 -0.1678405982E+04 0.1900140947E+02 + 29 0.1661602706E+03 -0.1678619681E+04 0.1900122675E+02 + 29 0.1661411696E+03 -0.1678949298E+04 0.1900115575E+02 + 29 0.1661365341E+03 -0.1678190450E+04 0.1899847457E+02 + 29 0.1661688591E+03 -0.1678334437E+04 0.1900051701E+02 + 29 0.1661808583E+03 -0.1678345567E+04 0.1900095178E+02 + 29 0.1661473997E+03 -0.1678473593E+04 0.1899967606E+02 + 29 0.1661372646E+03 -0.1678332351E+04 0.1899793336E+02 + 29 0.1661391779E+03 -0.1678550812E+04 0.1900044571E+02 + 29 0.1661597469E+03 -0.1678122597E+04 0.1899828150E+02 + 29 0.1661603147E+03 -0.1678747130E+04 0.1900084605E+02 + 29 0.1661660350E+03 -0.1678395334E+04 0.1900063593E+02 + 29 0.1661697756E+03 -0.1678391400E+04 0.1899917396E+02 + 29 0.1661484305E+03 -0.1678491396E+04 0.1899945222E+02 + 29 0.1661796805E+03 -0.1678557603E+04 0.1900070713E+02 + 29 0.1661656906E+03 -0.1678485736E+04 0.1900172885E+02 + 29 0.1661595874E+03 -0.1678354820E+04 0.1899912112E+02 + 29 0.1661319718E+03 -0.1678556151E+04 0.1899844604E+02 + 29 0.1661684846E+03 -0.1678202488E+04 0.1900016513E+02 + 29 0.1661777711E+03 -0.1678598569E+04 0.1900007406E+02 + 29 0.1661562516E+03 -0.1678461412E+04 0.1899982192E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1100000000E+02, Etot,Ep,Ek (eV) = -0.3576802899E+06 -0.3576821912E+06 0.1901360532E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1100000000E+02 0.20430E+03 0.30000E+03 0.41017E+03 0.10000E+03 0.45118E+04 + TOTAL MOMENTUM + 0.50224E+00 -0.47108E+00 0.21040E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4983442094E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734159E+03 -0.360488E+00 -0.235960E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.360495E+00 0.734153E+03 -0.270405E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.235967E+00 -0.270410E+00 0.734249E+03 + Pressure Internal(Hartree/bohr^3) + -0.4677250582E-02 0.2296651714E-05 0.1503298397E-05 + 0.2296651714E-05 -0.4677211946E-02 0.1722737916E-05 + 0.1503298397E-05 0.1722737916E-05 -0.4677823471E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998698951214426 0.999293115044166 0.003628090675964 1 1 1 + 29 0.165511150642248 0.170175989191923 0.996606696966768 1 1 1 + 29 0.163244856259467 0.998065147109078 0.250534951138923 1 1 1 + 29 0.002735443065013 0.164226471929453 0.254128034207338 1 1 1 + 29 0.997057882360891 0.001098377198139 0.493936364224425 1 1 1 + 29 0.164320895078301 0.164560022899666 0.497908586922016 1 1 1 + 29 0.169418893321791 0.998445008840675 0.745405230479316 1 1 1 + 29 0.001885941072422 0.167589410006344 0.745099603243058 1 1 1 + 29 0.998682376207382 0.330871566103462 0.000846196243550 1 1 1 + 29 0.162901896596366 0.496691034547379 0.005049271680267 1 1 1 + 29 0.170308370894427 0.333595476418784 0.255331129376979 1 1 1 + 29 0.001921022365023 0.502895575178458 0.251668173493730 1 1 1 + 29 0.000653781267218 0.334136465103932 0.504884647021631 1 1 1 + 29 0.165002333610059 0.498305659605840 0.503676119761389 1 1 1 + 29 0.170068949956578 0.333923311393226 0.747123890238075 1 1 1 + 29 0.996752092388253 0.496245856871763 0.750044844310961 1 1 1 + 29 0.999405784006300 0.670012550243257 0.997263792457034 1 1 1 + 29 0.164617080679183 0.830776119396041 0.998050122431339 1 1 1 + 29 0.168214554843438 0.666125174151204 0.254830626785849 1 1 1 + 29 0.997898995166595 0.832706938682253 0.252775139092464 1 1 1 + 29 0.998459292207120 0.665477282176562 0.502787576941697 1 1 1 + 29 0.170389862974483 0.834107872624370 0.498364633420328 1 1 1 + 29 0.162771475419187 0.665275880653315 0.754154502411295 1 1 1 + 29 0.999008529206387 0.835263623686594 0.745579158875519 1 1 1 + 29 0.334983239763505 0.003681522574455 0.002181248768078 1 1 1 + 29 0.503087941156994 0.163940377907902 0.993924816321010 1 1 1 + 29 0.502827656006779 0.996441370370136 0.245879412099499 1 1 1 + 29 0.330079062841296 0.168425741279313 0.253355523563473 1 1 1 + 29 0.334463884250039 0.999842356965215 0.500675454651168 1 1 1 + 29 0.503664250920946 0.168709036940672 0.497657929586449 1 1 1 + 29 0.502932926479200 0.997861481000863 0.745227546894391 1 1 1 + 29 0.334245590605967 0.163391332686214 0.751989014585473 1 1 1 + 29 0.330476075518999 0.329258907290457 0.005181631522861 1 1 1 + 29 0.500604715258220 0.498404614515202 0.003299226209140 1 1 1 + 29 0.501907921034904 0.332886357476578 0.244638727436949 1 1 1 + 29 0.332740276807236 0.500633476130195 0.253269438188699 1 1 1 + 29 0.335071896748316 0.336531770418417 0.497038211925349 1 1 1 + 29 0.497443274610268 0.496073735745671 0.504353319430271 1 1 1 + 29 0.502336412190359 0.335835964592079 0.750600003727954 1 1 1 + 29 0.336038247582183 0.499062482044901 0.753490606392974 1 1 1 + 29 0.336489957515430 0.669252202683587 0.005062320946877 1 1 1 + 29 0.501739267301939 0.833433778119496 0.005563354233538 1 1 1 + 29 0.497564421640961 0.667538540145915 0.252269202069157 1 1 1 + 29 0.334562037852097 0.834862049449629 0.255488156202598 1 1 1 + 29 0.335753818592771 0.664081376914440 0.503023667784650 1 1 1 + 29 0.497836061544649 0.835886229777532 0.497047623682056 1 1 1 + 29 0.496883262945511 0.663895585400899 0.754348254767795 1 1 1 + 29 0.336508993174952 0.834023370373346 0.751123725878908 1 1 1 + 29 0.663874128376956 0.000732688583801 0.994993107051817 1 1 1 + 29 0.833046606493951 0.165834585119114 0.003617712084452 1 1 1 + 29 0.831981150253730 0.001813458575729 0.245013574945857 1 1 1 + 29 0.663139066919979 0.166898672803119 0.248301307572999 1 1 1 + 29 0.668399490235457 0.001840689176470 0.497972013827446 1 1 1 + 29 0.832689353633405 0.166531600050548 0.500382645083790 1 1 1 + 29 0.829433425458955 0.996658713968662 0.747846778670533 1 1 1 + 29 0.666939041288549 0.169779985317376 0.754374426900946 1 1 1 + 29 0.669290855731397 0.330633583942208 0.001336706620534 1 1 1 + 29 0.836843959878831 0.499069785711352 0.002668553504257 1 1 1 + 29 0.829409978486272 0.330845090509823 0.246601272237271 1 1 1 + 29 0.664287843933805 0.501735626780027 0.246309622984904 1 1 1 + 29 0.663401393132780 0.335756955960010 0.505493442634953 1 1 1 + 29 0.835046828413786 0.499645921517968 0.497891160284865 1 1 1 + 29 0.835784351729520 0.336400282575627 0.751387558123482 1 1 1 + 29 0.665308449452576 0.502337051187536 0.744758677059660 1 1 1 + 29 0.669645951305238 0.666273211354277 0.995821663926275 1 1 1 + 29 0.834084023911254 0.834004755202464 0.004136647767542 1 1 1 + 29 0.832550650690632 0.669653674793716 0.249088546868175 1 1 1 + 29 0.663785294880201 0.836123433196391 0.253049600068915 1 1 1 + 29 0.670187875706389 0.664240602034900 0.498477159139290 1 1 1 + 29 0.836347917295952 0.829697011984137 0.499576176964341 1 1 1 + 29 0.832339967319090 0.668596561124931 0.753293991608164 1 1 1 + 29 0.667295819015759 0.836100829209800 0.754423893570396 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001301048785575 -0.000706884955834 0.003628090675964 1 1 1 + 29 0.165511150642248 0.170175989191923 -0.003393303033232 1 1 1 + 29 0.163244856259467 -0.001934852890922 0.250534951138923 1 1 1 + 29 0.002735443065013 0.164226471929453 0.254128034207338 1 1 1 + 29 -0.002942117639109 0.001098377198139 0.493936364224424 1 1 1 + 29 0.164320895078301 0.164560022899666 0.497908586922016 1 1 1 + 29 0.169418893321791 -0.001554991159325 0.745405230479317 1 1 1 + 29 0.001885941072422 0.167589410006344 0.745099603243057 1 1 1 + 29 -0.001317623792618 0.330871566103462 0.000846196243550 1 1 1 + 29 0.162901896596366 0.496691034547379 0.005049271680267 1 1 1 + 29 0.170308370894427 0.333595476418784 0.255331129376980 1 1 1 + 29 0.001921022365023 0.502895575178458 0.251668173493729 1 1 1 + 29 0.000653781267219 0.334136465103932 0.504884647021631 1 1 1 + 29 0.165002333610059 0.498305659605840 0.503676119761389 1 1 1 + 29 0.170068949956578 0.333923311393226 0.747123890238075 1 1 1 + 29 -0.003247907611747 0.496245856871763 0.750044844310961 1 1 1 + 29 -0.000594215993699 0.670012550243257 -0.002736207542966 1 1 1 + 29 0.164617080679183 0.830776119396041 -0.001949877568661 1 1 1 + 29 0.168214554843438 0.666125174151204 0.254830626785849 1 1 1 + 29 -0.002101004833406 0.832706938682252 0.252775139092464 1 1 1 + 29 -0.001540707792879 0.665477282176562 0.502787576941697 1 1 1 + 29 0.170389862974483 0.834107872624370 0.498364633420328 1 1 1 + 29 0.162771475419187 0.665275880653315 0.754154502411295 1 1 1 + 29 -0.000991470793613 0.835263623686594 0.745579158875519 1 1 1 + 29 0.334983239763505 0.003681522574455 0.002181248768078 1 1 1 + 29 0.503087941156994 0.163940377907902 -0.006075183678990 1 1 1 + 29 0.502827656006779 -0.003558629629864 0.245879412099499 1 1 1 + 29 0.330079062841296 0.168425741279313 0.253355523563473 1 1 1 + 29 0.334463884250039 -0.000157643034785 0.500675454651168 1 1 1 + 29 0.503664250920946 0.168709036940672 0.497657929586449 1 1 1 + 29 0.502932926479200 -0.002138518999137 0.745227546894391 1 1 1 + 29 0.334245590605967 0.163391332686214 0.751989014585473 1 1 1 + 29 0.330476075518999 0.329258907290457 0.005181631522861 1 1 1 + 29 0.500604715258220 0.498404614515202 0.003299226209140 1 1 1 + 29 0.501907921034904 0.332886357476578 0.244638727436949 1 1 1 + 29 0.332740276807235 0.500633476130196 0.253269438188699 1 1 1 + 29 0.335071896748316 0.336531770418417 0.497038211925349 1 1 1 + 29 0.497443274610269 0.496073735745671 0.504353319430271 1 1 1 + 29 0.502336412190359 0.335835964592080 0.750600003727954 1 1 1 + 29 0.336038247582184 0.499062482044901 0.753490606392974 1 1 1 + 29 0.336489957515430 0.669252202683586 0.005062320946877 1 1 1 + 29 0.501739267301938 0.833433778119496 0.005563354233538 1 1 1 + 29 0.497564421640961 0.667538540145915 0.252269202069157 1 1 1 + 29 0.334562037852096 0.834862049449629 0.255488156202598 1 1 1 + 29 0.335753818592771 0.664081376914439 0.503023667784651 1 1 1 + 29 0.497836061544649 0.835886229777533 0.497047623682056 1 1 1 + 29 0.496883262945511 0.663895585400899 0.754348254767795 1 1 1 + 29 0.336508993174951 0.834023370373347 0.751123725878908 1 1 1 + 29 0.663874128376956 0.000732688583801 -0.005006892948183 1 1 1 + 29 0.833046606493951 0.165834585119113 0.003617712084452 1 1 1 + 29 0.831981150253730 0.001813458575729 0.245013574945857 1 1 1 + 29 0.663139066919978 0.166898672803120 0.248301307572998 1 1 1 + 29 0.668399490235457 0.001840689176471 0.497972013827446 1 1 1 + 29 0.832689353633405 0.166531600050548 0.500382645083791 1 1 1 + 29 0.829433425458955 -0.003341286031338 0.747846778670533 1 1 1 + 29 0.666939041288549 0.169779985317376 0.754374426900946 1 1 1 + 29 0.669290855731397 0.330633583942207 0.001336706620534 1 1 1 + 29 0.836843959878831 0.499069785711352 0.002668553504256 1 1 1 + 29 0.829409978486272 0.330845090509823 0.246601272237271 1 1 1 + 29 0.664287843933805 0.501735626780026 0.246309622984904 1 1 1 + 29 0.663401393132780 0.335756955960010 0.505493442634953 1 1 1 + 29 0.835046828413786 0.499645921517968 0.497891160284865 1 1 1 + 29 0.835784351729520 0.336400282575628 0.751387558123482 1 1 1 + 29 0.665308449452576 0.502337051187536 0.744758677059660 1 1 1 + 29 0.669645951305238 0.666273211354277 -0.004178336073726 1 1 1 + 29 0.834084023911254 0.834004755202464 0.004136647767541 1 1 1 + 29 0.832550650690632 0.669653674793717 0.249088546868174 1 1 1 + 29 0.663785294880201 0.836123433196391 0.253049600068916 1 1 1 + 29 0.670187875706389 0.664240602034901 0.498477159139290 1 1 1 + 29 0.836347917295951 0.829697011984137 0.499576176964341 1 1 1 + 29 0.832339967319089 0.668596561124931 0.753293991608164 1 1 1 + 29 0.667295819015759 0.836100829209800 0.754423893570397 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.177372617900654 -0.100558910238553 0.429777092858920 + 29 0.066286274886629 0.418823466305595 -0.168944278355587 + 29 -0.389921583677266 -0.045720683869092 0.182365353708495 + 29 0.258781528797129 -0.431488889281542 0.269798407013860 + 29 -0.070390566997872 0.221962433695649 -0.411461107928266 + 29 -0.338097726565554 -0.136147920502655 -0.231749784951226 + 29 0.301496423518005 -0.077724884578710 -0.309267267739024 + 29 0.239542097088814 0.273677382994762 -0.293974437837807 + 29 -0.164522204303910 -0.028966804628862 -0.150117162784454 + 29 -0.287161478083950 -0.245127808943638 0.258408651517191 + 29 0.540705204379893 0.005541488389199 0.103766856938694 + 29 0.207307552379217 0.272961525278387 0.010527600987402 + 29 0.105357676994765 0.124940262994913 0.497384949131099 + 29 -0.162914934878001 -0.264806585414058 -0.005155944229410 + 29 0.102597108256206 0.081548470131323 -0.138371030433897 + 29 -0.311018550643531 -0.379681914828239 -0.163677283826462 + 29 0.009773192088355 0.283113285473871 -0.216993477247468 + 29 -0.257803596220057 -0.298579258143182 -0.158948526294688 + 29 0.084991908427718 -0.118266344280884 0.165899351035287 + 29 -0.269767468632328 0.075799007631319 0.071717568428796 + 29 -0.215997273088578 -0.047145672306720 0.027292305528364 + 29 0.309658520844610 0.201753696362447 -0.212136338989658 + 29 -0.390789368662084 0.038484823025923 0.186788920507698 + 29 -0.131624272240188 -0.054636744654894 -0.133286802062066 + 29 0.209141058810786 0.351047613889447 -0.002191713450020 + 29 0.373513453527694 -0.275457400964697 -0.281487636696703 + 29 0.330860910181568 -0.580086437492099 -0.274530726593368 + 29 -0.380429343856950 0.348003331735473 0.057632363076084 + 29 -0.050523742923696 -0.249536113465451 0.161501038607910 + 29 0.368262410706278 0.154285941530155 -0.139033801724184 + 29 0.189238791672824 -0.202860922973740 -0.107408111017074 + 29 -0.073593036834060 -0.338469330854742 0.309000020349903 + 29 -0.359913487596212 -0.311174169900017 0.313778973235954 + 29 0.059923998979942 -0.084225799960908 0.119348664833025 + 29 0.188006039482416 0.018977160718049 -0.185924414075910 + 29 -0.069340868146094 0.028764675541212 0.228116036327093 + 29 0.017845372016301 0.436463003949992 -0.299557606050356 + 29 -0.273223568072912 -0.437567601869019 0.396971705923134 + 29 0.333653921901868 0.319508875874913 -0.279947200563907 + 29 0.413525157646575 -0.032036755557408 -0.210717362652187 + 29 0.404354733470542 0.220643219634465 0.158813352447175 + 29 0.139305583589694 0.083897547258082 0.369985624188933 + 29 -0.349513214575327 0.139314660087055 -0.054094570290090 + 29 0.224176317667331 0.039832989355094 0.386058912803908 + 29 0.269343975743580 -0.142731913957284 -0.089471132159095 + 29 -0.371213046477268 0.355364800804182 -0.341349221040129 + 29 -0.412386629925297 -0.345222898138373 0.182161717270530 + 29 0.191670932218146 0.119332638796017 -0.111609525349344 + 29 -0.333906388506967 0.060087191269403 -0.267853086517800 + 29 -0.147353608246583 0.078117562890031 0.354945001159296 + 29 0.108053351481127 0.131660043155920 -0.281542779832466 + 29 -0.246267576946667 0.083561567279248 -0.084237869843008 + 29 0.039659983548279 0.127864120985163 -0.070772324807186 + 29 0.098945225034639 -0.204144682772620 -0.003184384602661 + 29 -0.403089452550747 -0.380267312511423 -0.112970490560791 + 29 -0.192267867742536 0.184983271425252 0.367029300823747 + 29 0.145222067405253 -0.408823321622950 0.222594285738495 + 29 0.268422640234084 -0.151600264355920 0.029200606343083 + 29 -0.344825494383691 -0.190249873355758 -0.435071706244598 + 29 -0.211935193039760 0.111266110493888 -0.215278792280697 + 29 -0.444990161614530 0.119701457907238 0.394213695649815 + 29 0.194204312672865 0.038924985888822 0.094441070077454 + 29 0.365584226016593 0.332250081868417 0.045671195706949 + 29 -0.260087192097187 0.136215557671317 -0.429271197129059 + 29 0.293464516235301 -0.034964715635248 -0.293551598371693 + 29 0.159554982883050 -0.084386055277108 0.183102856036190 + 29 -0.015447687583981 0.307147041023497 0.045610738035805 + 29 -0.410515043234157 0.325260626344311 0.092420313753649 + 29 0.457642496338968 -0.275886877496016 -0.099724480359666 + 29 0.430761057366089 -0.352726378136027 0.017609047679292 + 29 -0.130691649683679 0.179351065028086 0.128402933283394 + 29 0.163930199566060 0.457927931960847 0.400931218570649 + Velocity (bohr/fs) + 29 -0.001640185702015 -0.000884331653311 0.002941074559781 + 29 -0.001691979106489 0.004493026536648 -0.003000104670010 + 29 -0.004400993198422 -0.002665948520098 0.000307152091070 + 29 0.003575401292378 -0.002977562749848 0.003592636531058 + 29 -0.004051912903714 0.001311869206527 -0.005247856287795 + 29 -0.002937165746318 -0.002810745558731 -0.001718035747366 + 29 0.003549438563247 -0.002102908228480 -0.003980651606744 + 29 0.002392643820174 0.001005776222802 -0.004281922835052 + 29 -0.001673537698135 -0.003432229376510 0.000950734293906 + 29 -0.004979029601007 -0.004379651069600 0.004455777351484 + 29 0.004554965016218 0.000359784791148 0.004886119954762 + 29 0.002476199489983 0.003772821068239 0.001550059093944 + 29 0.000802525933580 0.000998377900982 0.004050013255324 + 29 -0.002167265408298 -0.002105806939399 0.003448873970295 + 29 0.004673630453693 0.000744448589703 -0.002552359221713 + 29 -0.004245036369357 -0.004881325298846 0.000211178881443 + 29 -0.000840463340358 0.004411720197139 -0.002336585957561 + 29 -0.002602606390626 -0.003280016066925 -0.001657534937785 + 29 0.002083913144511 -0.000635881393250 0.004350470276225 + 29 -0.002672978714817 -0.000961403306534 0.002526400739686 + 29 -0.001938684951736 -0.001616329187042 0.002579672844631 + 29 0.004908664802894 0.000875326775308 -0.001312640165431 + 29 -0.005055663318902 -0.001985680701263 0.003696453767290 + 29 -0.001258904825969 0.002767629417866 -0.004004815384621 + 29 0.002093516765895 0.004796509034196 0.002042426265003 + 29 0.003944845227296 -0.003545105674928 -0.005385850938786 + 29 0.003621882504472 -0.004391758218980 -0.003574795044709 + 29 -0.004164842437428 0.002106034174004 0.003075431759048 + 29 0.001640040170267 0.000038463018141 0.000462170199141 + 29 0.004759788915357 0.002709600828209 -0.002051962579041 + 29 0.003922631987540 -0.002798572777113 -0.004360928727886 + 29 0.001360277896593 -0.004241963373746 0.001530990094876 + 29 -0.003638135678578 -0.005402852369197 0.004520830408192 + 29 0.000789606284179 -0.002158448931579 0.002968203890236 + 29 0.002486288804479 -0.000648320843450 -0.004835359572343 + 29 -0.000760985924241 0.000859318197657 0.002827857268448 + 29 0.002419765290247 0.004031789911139 -0.002458802218342 + 29 -0.003304351108735 -0.005058978680130 0.003660515089512 + 29 0.002927244816875 0.003183128057342 0.000851457735839 + 29 0.003366803917193 -0.001281014317136 0.003489594447768 + 29 0.004004285299107 0.003395321560937 0.004571177759845 + 29 0.002298384030866 0.000056231165489 0.004826593728093 + 29 -0.003053593598027 0.001080003905486 0.002177448280618 + 29 0.001487599843736 0.002108055005924 0.004742089831674 + 29 0.003116196836323 -0.003484849322654 0.002926025196237 + 29 -0.002646113544274 0.003205881474682 -0.002402814717194 + 29 -0.003938632323658 -0.003521968962715 0.003870975216414 + 29 0.004256976972680 0.000840408149528 0.001167942381908 + 29 -0.003577100001982 0.000966663904791 -0.004411246374133 + 29 -0.000247114425725 -0.001249376976261 0.003015376537057 + 29 -0.002014788813553 0.002408855922958 -0.004380883103001 + 29 -0.004700697325939 0.000243652289206 -0.001497634854648 + 29 0.002400067906421 0.002451597810910 -0.001823539236996 + 29 -0.001012163651004 0.000024892769837 0.000361238000096 + 29 -0.005058465133839 -0.004290297569010 -0.001894707031122 + 29 0.000581858507901 0.004185197991716 0.003721864217658 + 29 0.003542304198589 -0.003369385188924 0.001016927922022 + 29 0.004646175172485 -0.001149142069457 0.002460042957589 + 29 -0.005145712851620 -0.003297912123248 -0.002728318615153 + 29 -0.003122284304176 0.002322351770689 -0.003232073769467 + 29 -0.004124378107692 0.003277592893172 0.004732722629543 + 29 0.002204222780331 -0.000534109035074 -0.002073987545322 + 29 0.003068387661399 0.003965131747191 0.001252542589480 + 29 -0.001631622834794 0.003133952604213 -0.004455985473040 + 29 0.003881058632311 -0.000510344975164 -0.003599884109836 + 29 0.000889947505211 0.001028656881834 0.003688125182463 + 29 -0.001083590282759 0.003882712123126 -0.000900897541740 + 29 -0.003627064537511 0.003582780586536 0.002756405743848 + 29 0.004458379221695 -0.003111778501600 -0.001311061189369 + 29 0.003786655034495 -0.004743079524237 -0.000421011196196 + 29 -0.001262600844700 0.002524304014335 0.002954596991702 + 29 0.000708273455891 0.003408712655532 0.003719813352785 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459075E+06 + 29 0.1661401767E+03 -0.1678612224E+04 0.1900003609E+02 + 29 0.1661637604E+03 -0.1678456276E+04 0.1900000758E+02 + 29 0.1661650126E+03 -0.1678443533E+04 0.1900023011E+02 + 29 0.1661717233E+03 -0.1678350002E+04 0.1900040389E+02 + 29 0.1661844842E+03 -0.1678317313E+04 0.1899992232E+02 + 29 0.1661807338E+03 -0.1678384517E+04 0.1900093983E+02 + 29 0.1661457391E+03 -0.1678518182E+04 0.1900009806E+02 + 29 0.1661456937E+03 -0.1678606826E+04 0.1899890797E+02 + 29 0.1661628705E+03 -0.1678557119E+04 0.1900018258E+02 + 29 0.1661378758E+03 -0.1678535535E+04 0.1899694912E+02 + 29 0.1661860062E+03 -0.1678248337E+04 0.1900053594E+02 + 29 0.1661522258E+03 -0.1678545255E+04 0.1900004652E+02 + 29 0.1661691308E+03 -0.1678415053E+04 0.1900085795E+02 + 29 0.1661675767E+03 -0.1678402442E+04 0.1900092691E+02 + 29 0.1661644277E+03 -0.1678460619E+04 0.1899977011E+02 + 29 0.1661919966E+03 -0.1678288968E+04 0.1900070567E+02 + 29 0.1661731173E+03 -0.1678423568E+04 0.1900044426E+02 + 29 0.1661325984E+03 -0.1678591474E+04 0.1900062289E+02 + 29 0.1661472313E+03 -0.1678587611E+04 0.1899926850E+02 + 29 0.1661822506E+03 -0.1678443741E+04 0.1900065956E+02 + 29 0.1661684152E+03 -0.1678463097E+04 0.1900063733E+02 + 29 0.1661617847E+03 -0.1678541529E+04 0.1899891441E+02 + 29 0.1661295267E+03 -0.1678607809E+04 0.1899837210E+02 + 29 0.1661549933E+03 -0.1678459176E+04 0.1900104175E+02 + 29 0.1661383970E+03 -0.1678653698E+04 0.1899783386E+02 + 29 0.1661729389E+03 -0.1678255679E+04 0.1899942652E+02 + 29 0.1661885538E+03 -0.1678207956E+04 0.1900024844E+02 + 29 0.1661504319E+03 -0.1678563416E+04 0.1899866666E+02 + 29 0.1661691381E+03 -0.1678443336E+04 0.1900228785E+02 + 29 0.1661330110E+03 -0.1678558171E+04 0.1899854391E+02 + 29 0.1661772859E+03 -0.1678323568E+04 0.1899985377E+02 + 29 0.1661400119E+03 -0.1678616567E+04 0.1899957786E+02 + 29 0.1661548714E+03 -0.1678331932E+04 0.1899910954E+02 + 29 0.1661546192E+03 -0.1678476266E+04 0.1900145029E+02 + 29 0.1661612274E+03 -0.1678442023E+04 0.1899984066E+02 + 29 0.1661751538E+03 -0.1678497201E+04 0.1900028783E+02 + 29 0.1661793086E+03 -0.1678435963E+04 0.1899923721E+02 + 29 0.1662089901E+03 -0.1678193472E+04 0.1900014901E+02 + 29 0.1661742753E+03 -0.1678415576E+04 0.1900038544E+02 + 29 0.1661545501E+03 -0.1678470367E+04 0.1900066764E+02 + 29 0.1661502216E+03 -0.1678423198E+04 0.1899992729E+02 + 29 0.1661819374E+03 -0.1678369260E+04 0.1900030315E+02 + 29 0.1661632581E+03 -0.1678510445E+04 0.1899977155E+02 + 29 0.1661808024E+03 -0.1678342487E+04 0.1900088836E+02 + 29 0.1661638983E+03 -0.1678480151E+04 0.1899974917E+02 + 29 0.1661724579E+03 -0.1678403747E+04 0.1900059583E+02 + 29 0.1661506684E+03 -0.1678412866E+04 0.1899944096E+02 + 29 0.1661514016E+03 -0.1678587814E+04 0.1899977146E+02 + 29 0.1661988109E+03 -0.1678233501E+04 0.1900065020E+02 + 29 0.1661633359E+03 -0.1678530298E+04 0.1900023511E+02 + 29 0.1661717437E+03 -0.1678448420E+04 0.1899909329E+02 + 29 0.1661818356E+03 -0.1678356100E+04 0.1900112079E+02 + 29 0.1661563068E+03 -0.1678473762E+04 0.1900056440E+02 + 29 0.1661326462E+03 -0.1678695281E+04 0.1900020480E+02 + 29 0.1661423084E+03 -0.1678403531E+04 0.1899941938E+02 + 29 0.1661705468E+03 -0.1678362305E+04 0.1900056968E+02 + 29 0.1661827110E+03 -0.1678313237E+04 0.1900081493E+02 + 29 0.1661474953E+03 -0.1678479827E+04 0.1899985945E+02 + 29 0.1661429036E+03 -0.1678518825E+04 0.1899867112E+02 + 29 0.1661376924E+03 -0.1678531441E+04 0.1900049734E+02 + 29 0.1661665881E+03 -0.1678345693E+04 0.1899899085E+02 + 29 0.1661561648E+03 -0.1678568212E+04 0.1900031220E+02 + 29 0.1661680243E+03 -0.1678387694E+04 0.1900087164E+02 + 29 0.1661726467E+03 -0.1678456707E+04 0.1899930980E+02 + 29 0.1661493373E+03 -0.1678502968E+04 0.1899969569E+02 + 29 0.1661792405E+03 -0.1678426642E+04 0.1900051841E+02 + 29 0.1661656855E+03 -0.1678380628E+04 0.1900187404E+02 + 29 0.1661626950E+03 -0.1678423624E+04 0.1899936970E+02 + 29 0.1661325714E+03 -0.1678617423E+04 0.1899848574E+02 + 29 0.1661737917E+03 -0.1678303594E+04 0.1900077913E+02 + 29 0.1661772268E+03 -0.1678491252E+04 0.1899988536E+02 + 29 0.1661572320E+03 -0.1678478315E+04 0.1899966768E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1200000000E+02, Etot,Ep,Ek (eV) = -0.3576804635E+06 -0.3576821119E+06 0.1648344267E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1200000000E+02 0.17711E+03 0.30000E+03 0.39075E+03 0.10000E+03 0.46889E+04 + TOTAL MOMENTUM + 0.47753E+00 -0.44778E+00 0.20018E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4478091236E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734103E+03 -0.376708E+00 -0.222195E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.376699E+00 0.734106E+03 -0.258426E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.222202E+00 -0.258429E+00 0.734216E+03 + Pressure Internal(Hartree/bohr^3) + -0.4676891433E-02 0.2399940044E-05 0.1415604057E-05 + 0.2399940044E-05 -0.4676909010E-02 0.1646414350E-05 + 0.1415604057E-05 0.1646414350E-05 -0.4677613269E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998622287673073 0.999251815123976 0.003833121691346 1 1 1 + 29 0.165430324372975 0.170386465336532 0.996394726261663 1 1 1 + 29 0.163038549403904 0.997938843442173 0.250554922510338 1 1 1 + 29 0.002903453637054 0.164088063487568 0.254381162503839 1 1 1 + 29 0.996865922661542 0.001159135261668 0.493566795199797 1 1 1 + 29 0.164183752720937 0.164427473801753 0.497788615198592 1 1 1 + 29 0.169585372257741 0.998345671255503 0.745124871878743 1 1 1 + 29 0.001997909276174 0.167635268339163 0.744797620355578 1 1 1 + 29 0.998604038763078 0.330708749714922 0.000915504602250 1 1 1 + 29 0.162667416944106 0.496484729527990 0.005364013592279 1 1 1 + 29 0.170520937171580 0.333612526205076 0.255678151915842 1 1 1 + 29 0.002037184428601 0.503072863403003 0.251778496666466 1 1 1 + 29 0.000691162169230 0.334183011438989 0.505167975383104 1 1 1 + 29 0.164900534605783 0.498207491696053 0.503921887865662 1 1 1 + 29 0.170290213986928 0.333958100208032 0.746943498556425 1 1 1 + 29 0.996552641547256 0.496016664376079 0.750061605391885 1 1 1 + 29 0.999365796659875 0.670220112985313 0.997099597618584 1 1 1 + 29 0.164495267606469 0.830622416694633 0.997933697952555 1 1 1 + 29 0.168312939445977 0.666095798485843 0.255138835827357 1 1 1 + 29 0.997773923261485 0.832660745715248 0.252954380045375 1 1 1 + 29 0.998368720916896 0.665400841690980 0.502971078926013 1 1 1 + 29 0.170620843333957 0.834148037680772 0.498273338399029 1 1 1 + 29 0.162534080101772 0.665181298872782 0.754415897261093 1 1 1 + 29 0.998949655468359 0.835395458150399 0.745295234067997 1 1 1 + 29 0.335081212932056 0.003906886696782 0.002326783828410 1 1 1 + 29 0.503272697252110 0.163773922804443 0.993544053496094 1 1 1 + 29 0.502997370571635 0.996236831043054 0.245627604519887 1 1 1 + 29 0.329883905982405 0.168523338591061 0.253574027721521 1 1 1 + 29 0.334542133451834 0.999845927617580 0.500706688948479 1 1 1 + 29 0.503887750667408 0.168836655268839 0.497513195470549 1 1 1 + 29 0.503117915261581 0.997729976267323 0.744917979625576 1 1 1 + 29 0.334310713296181 0.163192219631708 0.752094850540148 1 1 1 + 29 0.330305792009197 0.329004465352868 0.005500427717940 1 1 1 + 29 0.500641800019472 0.498302684371492 0.003509444024106 1 1 1 + 29 0.502024697187163 0.332855431903686 0.244296182500607 1 1 1 + 29 0.332704617218770 0.500674089707781 0.253468516924810 1 1 1 + 29 0.335186702375159 0.336720216179389 0.496866175278771 1 1 1 + 29 0.497288238890817 0.495836509853320 0.504609950657553 1 1 1 + 29 0.502473114392449 0.335984919194919 0.750663600062710 1 1 1 + 29 0.336195269142406 0.499001862251923 0.753741430355571 1 1 1 + 29 0.336677321281388 0.669411926618340 0.005386328508117 1 1 1 + 29 0.501847458964761 0.833435862613725 0.005903345280278 1 1 1 + 29 0.497421829143586 0.667588862978471 0.252424900792107 1 1 1 + 29 0.334631127031321 0.834961896282647 0.255821958309248 1 1 1 + 29 0.335899944757801 0.663916856270715 0.503233069484752 1 1 1 + 29 0.497712974556917 0.836036014521213 0.496880013918056 1 1 1 + 29 0.496699073592818 0.663730716741193 0.754622131852627 1 1 1 + 29 0.336709845170969 0.834062452888205 0.751208105521508 1 1 1 + 29 0.663706562105561 0.000778181818317 0.994681636735408 1 1 1 + 29 0.833035899156957 0.165774698214164 0.003828821129563 1 1 1 + 29 0.831884699785408 0.001926950692668 0.244704411350514 1 1 1 + 29 0.662917521298470 0.166909661488814 0.248195491997494 1 1 1 + 29 0.668513207862253 0.001956237909073 0.497842838136882 1 1 1 + 29 0.832640587979621 0.166534208962017 0.500408414763184 1 1 1 + 29 0.829195983019957 0.996457597300368 0.747712974980756 1 1 1 + 29 0.666968021114965 0.169977474798824 0.754635742792432 1 1 1 + 29 0.669458087877916 0.330476406923556 0.001406824083540 1 1 1 + 29 0.837062761067205 0.499016264912974 0.002843512487605 1 1 1 + 29 0.829167984930865 0.330689780787351 0.246411454458767 1 1 1 + 29 0.664141027454615 0.501845152770004 0.246081611394794 1 1 1 + 29 0.663208609347424 0.335911793593102 0.505826491897715 1 1 1 + 29 0.835150164108439 0.499620281205626 0.497742409672226 1 1 1 + 29 0.835927534586276 0.336586290563424 0.751476316433542 1 1 1 + 29 0.665232770638665 0.502484951009651 0.744445711338311 1 1 1 + 29 0.669828237155180 0.666249216103030 0.995568268264155 1 1 1 + 29 0.834125178291562 0.834054202485069 0.004397487887776 1 1 1 + 29 0.832499291917484 0.669835943563192 0.249023884573891 1 1 1 + 29 0.663615890821606 0.836291329693390 0.253245010653165 1 1 1 + 29 0.670396434952519 0.664094731447957 0.498384798286239 1 1 1 + 29 0.836524759859268 0.829474197306890 0.499545997557915 1 1 1 + 29 0.832280911515882 0.668715203348043 0.753503145094657 1 1 1 + 29 0.667328313943633 0.836259530994560 0.754684707981342 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001377712326927 -0.000748184876024 0.003833121691346 1 1 1 + 29 0.165430324372975 0.170386465336532 -0.003605273738337 1 1 1 + 29 0.163038549403904 -0.002061156557828 0.250554922510338 1 1 1 + 29 0.002903453637054 0.164088063487568 0.254381162503839 1 1 1 + 29 -0.003134077338458 0.001159135261668 0.493566795199796 1 1 1 + 29 0.164183752720937 0.164427473801754 0.497788615198593 1 1 1 + 29 0.169585372257741 -0.001654328744496 0.745124871878743 1 1 1 + 29 0.001997909276174 0.167635268339163 0.744797620355578 1 1 1 + 29 -0.001395961236922 0.330708749714922 0.000915504602250 1 1 1 + 29 0.162667416944106 0.496484729527990 0.005364013592279 1 1 1 + 29 0.170520937171579 0.333612526205076 0.255678151915843 1 1 1 + 29 0.002037184428601 0.503072863403003 0.251778496666466 1 1 1 + 29 0.000691162169231 0.334183011438989 0.505167975383103 1 1 1 + 29 0.164900534605783 0.498207491696054 0.503921887865662 1 1 1 + 29 0.170290213986928 0.333958100208033 0.746943498556425 1 1 1 + 29 -0.003447358452744 0.496016664376079 0.750061605391884 1 1 1 + 29 -0.000634203340124 0.670220112985312 -0.002900402381416 1 1 1 + 29 0.164495267606469 0.830622416694634 -0.002066302047445 1 1 1 + 29 0.168312939445977 0.666095798485843 0.255138835827358 1 1 1 + 29 -0.002226076738516 0.832660745715248 0.252954380045375 1 1 1 + 29 -0.001631279083103 0.665400841690981 0.502971078926013 1 1 1 + 29 0.170620843333957 0.834148037680772 0.498273338399029 1 1 1 + 29 0.162534080101772 0.665181298872782 0.754415897261093 1 1 1 + 29 -0.001050344531641 0.835395458150399 0.745295234067997 1 1 1 + 29 0.335081212932056 0.003906886696782 0.002326783828410 1 1 1 + 29 0.503272697252111 0.163773922804443 -0.006455946503906 1 1 1 + 29 0.502997370571635 -0.003763168956946 0.245627604519887 1 1 1 + 29 0.329883905982405 0.168523338591061 0.253574027721520 1 1 1 + 29 0.334542133451834 -0.000154072382420 0.500706688948479 1 1 1 + 29 0.503887750667408 0.168836655268838 0.497513195470549 1 1 1 + 29 0.503117915261581 -0.002270023732677 0.744917979625576 1 1 1 + 29 0.334310713296181 0.163192219631708 0.752094850540149 1 1 1 + 29 0.330305792009198 0.329004465352868 0.005500427717940 1 1 1 + 29 0.500641800019472 0.498302684371491 0.003509444024105 1 1 1 + 29 0.502024697187163 0.332855431903687 0.244296182500607 1 1 1 + 29 0.332704617218769 0.500674089707781 0.253468516924810 1 1 1 + 29 0.335186702375159 0.336720216179389 0.496866175278771 1 1 1 + 29 0.497288238890818 0.495836509853320 0.504609950657554 1 1 1 + 29 0.502473114392449 0.335984919194919 0.750663600062710 1 1 1 + 29 0.336195269142406 0.499001862251924 0.753741430355570 1 1 1 + 29 0.336677321281388 0.669411926618340 0.005386328508117 1 1 1 + 29 0.501847458964761 0.833435862613724 0.005903345280278 1 1 1 + 29 0.497421829143586 0.667588862978472 0.252424900792107 1 1 1 + 29 0.334631127031320 0.834961896282648 0.255821958309248 1 1 1 + 29 0.335899944757802 0.663916856270714 0.503233069484753 1 1 1 + 29 0.497712974556917 0.836036014521213 0.496880013918056 1 1 1 + 29 0.496699073592818 0.663730716741193 0.754622131852626 1 1 1 + 29 0.336709845170969 0.834062452888206 0.751208105521508 1 1 1 + 29 0.663706562105561 0.000778181818317 -0.005318363264592 1 1 1 + 29 0.833035899156957 0.165774698214164 0.003828821129562 1 1 1 + 29 0.831884699785408 0.001926950692667 0.244704411350514 1 1 1 + 29 0.662917521298470 0.166909661488814 0.248195491997494 1 1 1 + 29 0.668513207862253 0.001956237909073 0.497842838136882 1 1 1 + 29 0.832640587979621 0.166534208962017 0.500408414763184 1 1 1 + 29 0.829195983019956 -0.003542402699632 0.747712974980756 1 1 1 + 29 0.666968021114965 0.169977474798824 0.754635742792432 1 1 1 + 29 0.669458087877916 0.330476406923555 0.001406824083540 1 1 1 + 29 0.837062761067205 0.499016264912975 0.002843512487605 1 1 1 + 29 0.829167984930865 0.330689780787351 0.246411454458767 1 1 1 + 29 0.664141027454615 0.501845152770004 0.246081611394794 1 1 1 + 29 0.663208609347424 0.335911793593102 0.505826491897715 1 1 1 + 29 0.835150164108439 0.499620281205626 0.497742409672226 1 1 1 + 29 0.835927534586276 0.336586290563425 0.751476316433542 1 1 1 + 29 0.665232770638665 0.502484951009651 0.744445711338311 1 1 1 + 29 0.669828237155180 0.666249216103030 -0.004431731735845 1 1 1 + 29 0.834125178291562 0.834054202485069 0.004397487887776 1 1 1 + 29 0.832499291917484 0.669835943563192 0.249023884573891 1 1 1 + 29 0.663615890821606 0.836291329693390 0.253245010653166 1 1 1 + 29 0.670396434952519 0.664094731447958 0.498384798286239 1 1 1 + 29 0.836524759859268 0.829474197306890 0.499545997557915 1 1 1 + 29 0.832280911515882 0.668715203348043 0.753503145094657 1 1 1 + 29 0.667328313943633 0.836259530994560 0.754684707981342 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.186394350093574 -0.105473869590932 0.450482968630090 + 29 0.069803494062999 0.442813754597226 -0.178161803921163 + 29 -0.412644139283956 -0.046650857580316 0.190774924469863 + 29 0.274835045389666 -0.455328966531615 0.287268505774654 + 29 -0.072422400618171 0.233644333964285 -0.433732791396772 + 29 -0.355688713893514 -0.142035809682392 -0.245359453529831 + 29 0.317277810606228 -0.081662738070205 -0.326715339192180 + 29 0.251009319342255 0.286852985535397 -0.310453615043931 + 29 -0.171918388532087 -0.032035697202132 -0.156321063972564 + 29 -0.301348293832202 -0.254588246005612 0.271948187023073 + 29 0.570418520588120 0.005065573157099 0.111227427755621 + 29 0.217080361540278 0.285079537093090 0.010917076913351 + 29 0.109613177081379 0.133220068309875 0.522555405864102 + 29 -0.172580182485594 -0.280183294935657 -0.004400009636428 + 29 0.109510212114150 0.087373151054445 -0.147151931811214 + 29 -0.330602112607767 -0.402733089367567 -0.172453174480614 + 29 0.010976061094339 0.300071542670416 -0.229598635046291 + 29 -0.270418756525453 -0.315342559491273 -0.166990714322712 + 29 0.088633065631089 -0.124923956379981 0.175156266526225 + 29 -0.285455010072123 0.078340919088718 0.077544680186306 + 29 -0.227473191241598 -0.048836906542863 0.028590180361661 + 29 0.327593989598565 0.212660406328994 -0.225148762250668 + 29 -0.410535742380589 0.042135021440352 0.197799693383843 + 29 -0.139252585248059 -0.056440188065736 -0.142951642397574 + 29 0.219073353189998 0.368467595274381 -0.001999267747697 + 29 0.392591909778751 -0.291797880830077 -0.294052100169100 + 29 0.346397760270331 -0.610982490483042 -0.290629420710024 + 29 -0.399509115986236 0.366705196385790 0.059468097726060 + 29 -0.052812771705715 -0.263267372956689 0.169655954970974 + 29 0.386943946989427 0.161916316922815 -0.148418330737699 + 29 0.198737817242840 -0.215632732678677 -0.114254162774538 + 29 -0.076697511970744 -0.356296283835763 0.322963651365294 + 29 -0.379708164292839 -0.329520395168058 0.330158745780939 + 29 0.064567487434379 -0.091741142336639 0.126925019442101 + 29 0.198503144080386 0.020086842074514 -0.198745878621541 + 29 -0.073095378032172 0.031386930719503 0.242229611870656 + 29 0.018061812296100 0.458715201635287 -0.315282627492428 + 29 -0.288606209559206 -0.461690012941083 0.417653278072354 + 29 0.350080811643686 0.337582640121844 -0.295832160149184 + 29 0.436031127754560 -0.033109728443267 -0.220679828800701 + 29 0.424156294164349 0.230548042293634 0.166455139940250 + 29 0.147960123686947 0.089735267718192 0.390990118091800 + 29 -0.367373566753103 0.147338369737781 -0.057418804179860 + 29 0.235359339808554 0.042807007365087 0.409122306071497 + 29 0.283195321441151 -0.152164713796098 -0.093070880498239 + 29 -0.390056548575007 0.373054121520969 -0.358480950523037 + 29 -0.432730464419743 -0.360224542734656 0.188121047276687 + 29 0.201233178620714 0.124622614150281 -0.117921328417440 + 29 -0.352961218295466 0.063297576840537 -0.283253635649928 + 29 -0.154294082252214 0.081415011423411 0.373873236566959 + 29 0.113119842969453 0.138948760725180 -0.298569308972759 + 29 -0.260897737432244 0.089202597574077 -0.088205935401365 + 29 0.044225292066988 0.134838964417509 -0.074587308583726 + 29 0.102636568325286 -0.214854113492206 -0.002479765898973 + 29 -0.424022772628377 -0.399254683391752 -0.118388519644166 + 29 -0.202617573102090 0.196777670060278 0.391127677531846 + 29 0.154483478005368 -0.431647619483340 0.234132895475010 + 29 0.283015326848430 -0.160168375342517 0.028309458469724 + 29 -0.361356618998131 -0.199783349619426 -0.458171958340345 + 29 -0.225224370140321 0.117409725862541 -0.228132263891727 + 29 -0.469621737689976 0.125590040836077 0.416672344674154 + 29 0.205515806389881 0.040340026346720 0.098523805586311 + 29 0.388532572581157 0.351470105456462 0.048392207482975 + 29 -0.273461925448102 0.142082991543174 -0.451272324692582 + 29 0.310443746934056 -0.036046312330277 -0.308079082654092 + 29 0.168990002930841 -0.088854819933743 0.195262893801692 + 29 -0.016086640966784 0.325580137573079 0.048532384669129 + 29 -0.435779574461716 0.344507718862925 0.097461177880764 + 29 0.479324966598110 -0.288163360585388 -0.102352920362993 + 29 0.455488091639744 -0.372883708316624 0.016224315031708 + 29 -0.138835878774483 0.188835946522987 0.136917050812725 + 29 0.170949596365010 0.484910979331557 0.421079116290899 + Velocity (bohr/fs) + 29 -0.001509516562729 -0.000812493289892 0.002674855897717 + 29 -0.001628759501664 0.004153954256517 -0.002805644483228 + 29 -0.004074664427716 -0.002523392653333 0.000239986840620 + 29 0.003326861562837 -0.002708651994169 0.003339976293260 + 29 -0.003834906882389 0.001184308403697 -0.004874383683518 + 29 -0.002697238948232 -0.002635140022049 -0.001567716132844 + 29 0.003290241199194 -0.001978348365305 -0.003698078668123 + 29 0.002207641241488 0.000878411769025 -0.003989118099261 + 29 -0.001545071921901 -0.003256805640224 0.000947400815185 + 29 -0.004654557705524 -0.004096751658511 0.004164887491582 + 29 0.004177959020183 0.000340806287780 0.004618448746423 + 29 0.002296395487880 0.003511263382865 0.001471689027764 + 29 0.000733414084743 0.000913697682111 0.003710322936412 + 29 -0.002014925515300 -0.001927131123356 0.003282517406819 + 29 0.004416695201032 0.000684606409435 -0.002388289856130 + 29 -0.003948819091787 -0.004534462014953 0.000247960908529 + 29 -0.000802501991444 0.004115577879234 -0.002160462314877 + 29 -0.002402121806357 -0.003034598020301 -0.001531317197611 + 29 0.001958283991355 -0.000570922239571 0.004091198351010 + 29 -0.002465293059896 -0.000936232983605 0.002382666761248 + 29 -0.001782345355110 -0.001524303371348 0.002446419536292 + 29 0.004580791439220 0.000774757899217 -0.001187606467451 + 29 -0.004697676260785 -0.001900416030032 0.003462888435961 + 29 -0.001159777032368 0.002648607409533 -0.003771423033648 + 29 0.001931784280501 0.004462574214057 0.001943704265168 + 29 0.003645799252511 -0.003293330398229 -0.005043413712297 + 29 0.003350976298244 -0.004011497407702 -0.003321869453769 + 29 -0.003853163266254 0.001903590794789 0.002909504188275 + 29 0.001574761320746 0.000108372946748 0.000393344169209 + 29 0.004422643633594 0.002533591562725 -0.001911953899369 + 29 0.003677594983452 -0.002603919113008 -0.004117860469147 + 29 0.001315174324513 -0.003938456503557 0.001368089294551 + 29 -0.003357709884092 -0.005050468380915 0.004210878899788 + 29 0.000733787553503 -0.002028867815172 0.002789408913104 + 29 0.002311296338916 -0.000622265637959 -0.004546405933877 + 29 -0.000704046964482 0.000809115903677 0.002624521680735 + 29 0.002297083206962 0.003710449353273 -0.002253185393591 + 29 -0.003065041450737 -0.004687122232784 0.003368502487515 + 29 0.002689207399257 0.002936378268423 0.000890652626703 + 29 0.003084182857582 -0.001209608783315 0.003380305529358 + 29 0.003693613890379 0.003167075379890 0.004303384218830 + 29 0.002146419726883 0.000029192641275 0.004485392629709 + 29 -0.002804772252940 0.000987366505543 0.002087183666991 + 29 0.001350944562433 0.001993987706890 0.004400209614502 + 29 0.002887336222936 -0.003274127520951 0.002809304916159 + 29 -0.002410892528018 0.002948041233873 -0.002188023625675 + 29 -0.003628828702782 -0.003251975092596 0.003630926624182 + 29 0.003994993422986 0.000765397242181 0.001143282445586 + 29 -0.003307026230586 0.000902391037492 -0.004119617255466 + 29 -0.000192875615880 -0.001210959386224 0.002766743299412 + 29 -0.001947782898843 0.002253851722471 -0.004086670282600 + 29 -0.004401145006480 0.000207622401258 -0.001400677572354 + 29 0.002271627791772 0.002295621986743 -0.001714526677163 + 29 -0.000991165930490 0.000082332130367 0.000344466414498 + 29 -0.004696732269843 -0.003972576703612 -0.001770196251485 + 29 0.000608841305462 0.003928264317167 0.003434772802582 + 29 0.003328115643256 -0.003087910349380 0.000903551181411 + 29 0.004343076774036 -0.001049627394046 0.002332378576474 + 29 -0.004796665049679 -0.003082962918417 -0.002470627367631 + 29 -0.002909278078567 0.002177423254108 -0.003012854206328 + 29 -0.003795815397489 0.003083892015633 0.004389099576712 + 29 0.002041095963561 -0.000519234307047 -0.002000154734307 + 29 0.002813635682588 0.003676631319689 0.001178473762151 + 29 -0.001477604643639 0.002942615740014 -0.004116067810090 + 29 0.003607817824374 -0.000475590705464 -0.003340633621958 + 29 0.000800687331037 0.001002890168520 0.003455835861643 + 29 -0.001026488963497 0.003605356965124 -0.000870271078538 + 29 -0.003332245413165 0.003314824092707 0.002595802547308 + 29 0.004110447177892 -0.002881521466450 -0.001219027666862 + 29 0.003478483491391 -0.004410889464743 -0.000405276275801 + 29 -0.001163482213541 0.002350027801852 0.002773797598816 + 29 0.000626960075705 0.003110996556432 0.003423883727903 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459040E+06 + 29 0.1661385071E+03 -0.1678540511E+04 0.1899917740E+02 + 29 0.1661652723E+03 -0.1678489004E+04 0.1900024185E+02 + 29 0.1661663725E+03 -0.1678448967E+04 0.1900017918E+02 + 29 0.1661749327E+03 -0.1678405406E+04 0.1900083256E+02 + 29 0.1661887884E+03 -0.1678413211E+04 0.1900069212E+02 + 29 0.1661819866E+03 -0.1678330889E+04 0.1900059310E+02 + 29 0.1661464351E+03 -0.1678556945E+04 0.1900025832E+02 + 29 0.1661455662E+03 -0.1678595139E+04 0.1899856025E+02 + 29 0.1661612942E+03 -0.1678444004E+04 0.1899929732E+02 + 29 0.1661405019E+03 -0.1678716593E+04 0.1899827686E+02 + 29 0.1661907717E+03 -0.1678353151E+04 0.1900156671E+02 + 29 0.1661523828E+03 -0.1678524771E+04 0.1899978006E+02 + 29 0.1661697989E+03 -0.1678361862E+04 0.1900040984E+02 + 29 0.1661676277E+03 -0.1678343854E+04 0.1900052543E+02 + 29 0.1661651328E+03 -0.1678468289E+04 0.1899983009E+02 + 29 0.1661970550E+03 -0.1678362611E+04 0.1900141716E+02 + 29 0.1661748995E+03 -0.1678415960E+04 0.1900031850E+02 + 29 0.1661306921E+03 -0.1678539110E+04 0.1900004913E+02 + 29 0.1661465417E+03 -0.1678570348E+04 0.1899889723E+02 + 29 0.1661822332E+03 -0.1678337849E+04 0.1899970324E+02 + 29 0.1661677926E+03 -0.1678363125E+04 0.1899974594E+02 + 29 0.1661631561E+03 -0.1678554393E+04 0.1899877332E+02 + 29 0.1661300378E+03 -0.1678685639E+04 0.1899882915E+02 + 29 0.1661539444E+03 -0.1678408380E+04 0.1900057052E+02 + 29 0.1661380528E+03 -0.1678688105E+04 0.1899787252E+02 + 29 0.1661781070E+03 -0.1678407718E+04 0.1900091753E+02 + 29 0.1661946222E+03 -0.1678327995E+04 0.1900143906E+02 + 29 0.1661511112E+03 -0.1678580407E+04 0.1899884193E+02 + 29 0.1661664241E+03 -0.1678242861E+04 0.1900087792E+02 + 29 0.1661333051E+03 -0.1678616692E+04 0.1899893128E+02 + 29 0.1661808444E+03 -0.1678403695E+04 0.1900065658E+02 + 29 0.1661386157E+03 -0.1678578519E+04 0.1899924489E+02 + 29 0.1661594021E+03 -0.1678526713E+04 0.1900083538E+02 + 29 0.1661533131E+03 -0.1678375986E+04 0.1900083930E+02 + 29 0.1661614007E+03 -0.1678431034E+04 0.1899989557E+02 + 29 0.1661735253E+03 -0.1678356629E+04 0.1899922280E+02 + 29 0.1661823296E+03 -0.1678456128E+04 0.1899948215E+02 + 29 0.1662166450E+03 -0.1678335992E+04 0.1900151190E+02 + 29 0.1661747717E+03 -0.1678349784E+04 0.1900007477E+02 + 29 0.1661534295E+03 -0.1678405760E+04 0.1900035219E+02 + 29 0.1661528665E+03 -0.1678535508E+04 0.1900085881E+02 + 29 0.1661837726E+03 -0.1678366586E+04 0.1900036992E+02 + 29 0.1661627249E+03 -0.1678437781E+04 0.1899915743E+02 + 29 0.1661831835E+03 -0.1678345888E+04 0.1900098922E+02 + 29 0.1661645298E+03 -0.1678477140E+04 0.1899969488E+02 + 29 0.1661744159E+03 -0.1678387220E+04 0.1900055781E+02 + 29 0.1661530481E+03 -0.1678515991E+04 0.1900029572E+02 + 29 0.1661495535E+03 -0.1678514260E+04 0.1899907513E+02 + 29 0.1662025069E+03 -0.1678249681E+04 0.1900100658E+02 + 29 0.1661622089E+03 -0.1678420236E+04 0.1899928830E+02 + 29 0.1661734991E+03 -0.1678445330E+04 0.1899900623E+02 + 29 0.1661829320E+03 -0.1678302759E+04 0.1900092259E+02 + 29 0.1661546535E+03 -0.1678372297E+04 0.1899985697E+02 + 29 0.1661272217E+03 -0.1678495639E+04 0.1899847478E+02 + 29 0.1661447745E+03 -0.1678524983E+04 0.1900031672E+02 + 29 0.1661723084E+03 -0.1678381313E+04 0.1900083942E+02 + 29 0.1661854071E+03 -0.1678303933E+04 0.1900088898E+02 + 29 0.1661472067E+03 -0.1678475303E+04 0.1899971588E+02 + 29 0.1661454195E+03 -0.1678633628E+04 0.1899947165E+02 + 29 0.1661363516E+03 -0.1678504260E+04 0.1900026755E+02 + 29 0.1661707931E+03 -0.1678482252E+04 0.1900012903E+02 + 29 0.1661531974E+03 -0.1678411021E+04 0.1899898355E+02 + 29 0.1661701753E+03 -0.1678406534E+04 0.1900103228E+02 + 29 0.1661747162E+03 -0.1678482772E+04 0.1899952840E+02 + 29 0.1661501073E+03 -0.1678524061E+04 0.1899974893E+02 + 29 0.1661794061E+03 -0.1678339326E+04 0.1899976435E+02 + 29 0.1661654554E+03 -0.1678309145E+04 0.1900130442E+02 + 29 0.1661648438E+03 -0.1678476066E+04 0.1899973786E+02 + 29 0.1661332197E+03 -0.1678673253E+04 0.1899873198E+02 + 29 0.1661777277E+03 -0.1678380271E+04 0.1900141641E+02 + 29 0.1661773808E+03 -0.1678416438E+04 0.1899917921E+02 + 29 0.1661589366E+03 -0.1678503367E+04 0.1899983258E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1300000000E+02, Etot,Ep,Ek (eV) = -0.3576806037E+06 -0.3576820398E+06 0.1436049967E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1300000000E+02 0.15430E+03 0.30000E+03 0.37256E+03 0.10000E+03 0.48432E+04 + TOTAL MOMENTUM + 0.45639E+00 -0.42778E+00 0.19142E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3878934440E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734053E+03 -0.390484E+00 -0.224538E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.390497E+00 0.734046E+03 -0.273609E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.224558E+00 -0.273601E+00 0.734175E+03 + Pressure Internal(Hartree/bohr^3) + -0.4676574036E-02 0.2487773894E-05 0.1430573793E-05 + 0.2487773894E-05 -0.4676528411E-02 0.1743110036E-05 + 0.1430573793E-05 0.1743110036E-05 -0.4677349807E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998551707711651 0.999213861618971 0.004019462816080 1 1 1 + 29 0.165352275767918 0.170581180357225 0.996196188465452 1 1 1 + 29 0.162847399300211 0.997819006601364 0.250570064867289 1 1 1 + 29 0.003059956728430 0.163962260580425 0.254616723587183 1 1 1 + 29 0.996683812187618 0.001213898764468 0.493223167683409 1 1 1 + 29 0.164057796997522 0.164302982164421 0.497679206184710 1 1 1 + 29 0.169739834907399 0.998252033851059 0.744864145270241 1 1 1 + 29 0.002101282087747 0.167675093349570 0.744515934534393 1 1 1 + 29 0.998531664511043 0.330553885938724 0.000984815406139 1 1 1 + 29 0.162447874827178 0.496291423122708 0.005658658126960 1 1 1 + 29 0.170715903567980 0.333628719851032 0.256006878740318 1 1 1 + 29 0.002145020778648 0.503238076037623 0.251883504003636 1 1 1 + 29 0.000725321031331 0.334225590358011 0.505427523753565 1 1 1 + 29 0.164805790757844 0.498117680524380 0.504156402031388 1 1 1 + 29 0.170499769788666 0.333990090286705 0.746774447072553 1 1 1 + 29 0.996366910821349 0.495803549654495 0.750081124766861 1 1 1 + 29 0.999327505167153 0.670413998043065 0.996947683929267 1 1 1 + 29 0.164382769352237 0.830480114136440 0.997826067412399 1 1 1 + 29 0.168405572684139 0.666069484407585 0.255429231389425 1 1 1 + 29 0.997658521895570 0.832615615256380 0.253123759513598 1 1 1 + 29 0.998285436033746 0.665328596316975 0.503145525364399 1 1 1 + 29 0.170836689325147 0.834183445208136 0.498190868513897 1 1 1 + 29 0.162313247715949 0.665090507455101 0.754661175708845 1 1 1 + 29 0.998895400515453 0.835521978077718 0.745027342269165 1 1 1 + 29 0.335171672730118 0.004116817605258 0.002465642293225 1 1 1 + 29 0.503443565113437 0.163619134991062 0.993186888113453 1 1 1 + 29 0.503154521905472 0.996050074942006 0.245393372025931 1 1 1 + 29 0.329703211876758 0.168611424155139 0.253781228320808 1 1 1 + 29 0.334617491953741 0.999852928039875 0.500733006891435 1 1 1 + 29 0.504095650983863 0.168956172285529 0.497378181623189 1 1 1 + 29 0.503291651901975 0.997607485661820 0.744625041217025 1 1 1 + 29 0.334373877289984 0.163007161922256 0.752189186877197 1 1 1 + 29 0.330148552802891 0.328766267015139 0.005797747212752 1 1 1 + 29 0.500676291451776 0.498206711682501 0.003707359199374 1 1 1 + 29 0.502133372929434 0.332825659519065 0.243973519033872 1 1 1 + 29 0.332671601614311 0.500712400113376 0.253653445666578 1 1 1 + 29 0.335295962244455 0.336893700570847 0.496708536599541 1 1 1 + 29 0.497144299792436 0.495616537519080 0.504846182626622 1 1 1 + 29 0.502598726845880 0.336122389155009 0.750730319766627 1 1 1 + 29 0.336339089519504 0.498944492591429 0.753985196554038 1 1 1 + 29 0.336850245478176 0.669561130246226 0.005691971573255 1 1 1 + 29 0.501948636557510 0.833436625671397 0.006219635461342 1 1 1 + 29 0.497290834387131 0.667634851313602 0.252574588815136 1 1 1 + 29 0.334693813689699 0.835056549955090 0.256131973858442 1 1 1 + 29 0.336035459423783 0.663762007113127 0.503434711863030 1 1 1 + 29 0.497600894690966 0.836173791986731 0.496727482514924 1 1 1 + 29 0.496529294355592 0.663578376424599 0.754879514610512 1 1 1 + 29 0.336898678746933 0.834098029886024 0.751291005506146 1 1 1 + 29 0.663551549520929 0.000820710948387 0.994390344329866 1 1 1 + 29 0.833027792734644 0.165716463923131 0.004022528750340 1 1 1 + 29 0.831791156726165 0.002033307122307 0.244415632867625 1 1 1 + 29 0.662709763908024 0.166918925015232 0.248096367120104 1 1 1 + 29 0.668621072721744 0.002064612140100 0.497721152472447 1 1 1 + 29 0.832592671856576 0.166539631013285 0.500433045764423 1 1 1 + 29 0.828975289835880 0.996271215001560 0.747587772009291 1 1 1 + 29 0.666998429789917 0.170163161899977 0.754876986453297 1 1 1 + 29 0.669615491722185 0.330332378412356 0.001468909914131 1 1 1 + 29 0.837267598713156 0.498967401399762 0.003009815998365 1 1 1 + 29 0.828942095071813 0.330544367569618 0.246239781840302 1 1 1 + 29 0.664004062817777 0.501948020227621 0.245868796546517 1 1 1 + 29 0.663031136079089 0.336057769527593 0.506135634723128 1 1 1 + 29 0.835245924022668 0.499595273595303 0.497598507196675 1 1 1 + 29 0.836058803553147 0.336758913999282 0.751559986776090 1 1 1 + 29 0.665164318749530 0.502624084175168 0.744156433675605 1 1 1 + 29 0.669997870420901 0.666226820580510 0.995332878369233 1 1 1 + 29 0.834162125742105 0.834102580602303 0.004642289166100 1 1 1 + 29 0.832450523382144 0.670005353868597 0.248961212960288 1 1 1 + 29 0.663460256057273 0.836446772683048 0.253429405500351 1 1 1 + 29 0.670588823039719 0.663959528395487 0.498298796833026 1 1 1 + 29 0.836687220690338 0.829266758463787 0.499516878875224 1 1 1 + 29 0.832226477211881 0.668825791021248 0.753699840425450 1 1 1 + 29 0.667356974885079 0.836404286648691 0.754924859885346 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001448292288350 -0.000786138381029 0.004019462816080 1 1 1 + 29 0.165352275767918 0.170581180357225 -0.003803811534548 1 1 1 + 29 0.162847399300211 -0.002180993398637 0.250570064867290 1 1 1 + 29 0.003059956728429 0.163962260580425 0.254616723587184 1 1 1 + 29 -0.003316187812382 0.001213898764468 0.493223167683409 1 1 1 + 29 0.164057796997522 0.164302982164421 0.497679206184710 1 1 1 + 29 0.169739834907398 -0.001747966148940 0.744864145270241 1 1 1 + 29 0.002101282087747 0.167675093349570 0.744515934534392 1 1 1 + 29 -0.001468335488957 0.330553885938724 0.000984815406139 1 1 1 + 29 0.162447874827178 0.496291423122708 0.005658658126960 1 1 1 + 29 0.170715903567980 0.333628719851032 0.256006878740319 1 1 1 + 29 0.002145020778648 0.503238076037623 0.251883504003636 1 1 1 + 29 0.000725321031332 0.334225590358012 0.505427523753565 1 1 1 + 29 0.164805790757845 0.498117680524380 0.504156402031388 1 1 1 + 29 0.170499769788666 0.333990090286705 0.746774447072554 1 1 1 + 29 -0.003633089178650 0.495803549654495 0.750081124766861 1 1 1 + 29 -0.000672494832847 0.670413998043064 -0.003052316070732 1 1 1 + 29 0.164382769352237 0.830480114136440 -0.002173932587602 1 1 1 + 29 0.168405572684139 0.666069484407585 0.255429231389426 1 1 1 + 29 -0.002341478104430 0.832615615256380 0.253123759513597 1 1 1 + 29 -0.001714563966253 0.665328596316976 0.503145525364399 1 1 1 + 29 0.170836689325147 0.834183445208136 0.498190868513897 1 1 1 + 29 0.162313247715948 0.665090507455100 0.754661175708845 1 1 1 + 29 -0.001104599484547 0.835521978077718 0.745027342269166 1 1 1 + 29 0.335171672730118 0.004116817605258 0.002465642293225 1 1 1 + 29 0.503443565113437 0.163619134991061 -0.006813111886547 1 1 1 + 29 0.503154521905472 -0.003949925057994 0.245393372025931 1 1 1 + 29 0.329703211876759 0.168611424155139 0.253781228320808 1 1 1 + 29 0.334617491953741 -0.000147071960125 0.500733006891435 1 1 1 + 29 0.504095650983862 0.168956172285528 0.497378181623189 1 1 1 + 29 0.503291651901975 -0.002392514338180 0.744625041217025 1 1 1 + 29 0.334373877289984 0.163007161922256 0.752189186877198 1 1 1 + 29 0.330148552802891 0.328766267015139 0.005797747212752 1 1 1 + 29 0.500676291451777 0.498206711682501 0.003707359199374 1 1 1 + 29 0.502133372929435 0.332825659519065 0.243973519033872 1 1 1 + 29 0.332671601614311 0.500712400113377 0.253653445666578 1 1 1 + 29 0.335295962244455 0.336893700570847 0.496708536599541 1 1 1 + 29 0.497144299792437 0.495616537519081 0.504846182626622 1 1 1 + 29 0.502598726845879 0.336122389155009 0.750730319766627 1 1 1 + 29 0.336339089519504 0.498944492591429 0.753985196554037 1 1 1 + 29 0.336850245478176 0.669561130246225 0.005691971573255 1 1 1 + 29 0.501948636557510 0.833436625671396 0.006219635461342 1 1 1 + 29 0.497290834387131 0.667634851313602 0.252574588815136 1 1 1 + 29 0.334693813689698 0.835056549955090 0.256131973858442 1 1 1 + 29 0.336035459423783 0.663762007113127 0.503434711863031 1 1 1 + 29 0.497600894690966 0.836173791986731 0.496727482514924 1 1 1 + 29 0.496529294355593 0.663578376424600 0.754879514610512 1 1 1 + 29 0.336898678746933 0.834098029886025 0.751291005506146 1 1 1 + 29 0.663551549520928 0.000820710948387 -0.005609655670133 1 1 1 + 29 0.833027792734644 0.165716463923130 0.004022528750340 1 1 1 + 29 0.831791156726165 0.002033307122307 0.244415632867625 1 1 1 + 29 0.662709763908024 0.166918925015232 0.248096367120104 1 1 1 + 29 0.668621072721744 0.002064612140101 0.497721152472447 1 1 1 + 29 0.832592671856576 0.166539631013285 0.500433045764424 1 1 1 + 29 0.828975289835880 -0.003728784998440 0.747587772009291 1 1 1 + 29 0.666998429789917 0.170163161899977 0.754876986453297 1 1 1 + 29 0.669615491722186 0.330332378412355 0.001468909914130 1 1 1 + 29 0.837267598713156 0.498967401399763 0.003009815998365 1 1 1 + 29 0.828942095071813 0.330544367569617 0.246239781840303 1 1 1 + 29 0.664004062817777 0.501948020227620 0.245868796546517 1 1 1 + 29 0.663031136079090 0.336057769527594 0.506135634723129 1 1 1 + 29 0.835245924022668 0.499595273595303 0.497598507196675 1 1 1 + 29 0.836058803553147 0.336758913999283 0.751559986776090 1 1 1 + 29 0.665164318749530 0.502624084175168 0.744156433675605 1 1 1 + 29 0.669997870420901 0.666226820580510 -0.004667121630767 1 1 1 + 29 0.834162125742105 0.834102580602302 0.004642289166100 1 1 1 + 29 0.832450523382144 0.670005353868598 0.248961212960288 1 1 1 + 29 0.663460256057273 0.836446772683048 0.253429405500351 1 1 1 + 29 0.670588823039719 0.663959528395487 0.498298796833026 1 1 1 + 29 0.836687220690338 0.829266758463786 0.499516878875224 1 1 1 + 29 0.832226477211880 0.668825791021248 0.753699840425450 1 1 1 + 29 0.667356974885079 0.836404286648691 0.754924859885346 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.194400895965868 -0.109223703330569 0.469751305739617 + 29 0.071521459582070 0.466217747817653 -0.187871993636199 + 29 -0.434988904334348 -0.049833148433265 0.199008888842222 + 29 0.291175986438296 -0.477979803061415 0.305009665849770 + 29 -0.075237139576171 0.246034057326854 -0.457523510530336 + 29 -0.372614581932947 -0.147878773158112 -0.258251692272464 + 29 0.332741209303004 -0.085265303506146 -0.344557783039519 + 29 0.261618369535025 0.298847295351536 -0.326904374337714 + 29 -0.178381219528247 -0.035177068695377 -0.162178112654403 + 29 -0.315615657557335 -0.265717670978375 0.285864751105545 + 29 0.599640178352884 0.003824614260622 0.119052796191161 + 29 0.226677032794324 0.296520022987365 0.010383955066291 + 29 0.112914206262032 0.139351738349925 0.546216491855947 + 29 -0.181590281595126 -0.295927315083863 -0.003903334483285 + 29 0.117987970441401 0.093037404441903 -0.156377737792534 + 29 -0.349298642801329 -0.424806231568931 -0.179454931829481 + 29 0.014029420174487 0.314776212081382 -0.240090159513279 + 29 -0.282355082999591 -0.331614040864350 -0.174902735921250 + 29 0.093045697759057 -0.130516047612476 0.185331765439251 + 29 -0.300952206674567 0.081800185376535 0.082909665116638 + 29 -0.239051978465989 -0.049722647119122 0.030038956304654 + 29 0.344071138799630 0.222264969566882 -0.236830078220416 + 29 -0.431140245673315 0.044624408827169 0.210387275134318 + 29 -0.147505563417161 -0.058583158273972 -0.152696186620356 + 29 0.230200079830931 0.386377487371540 -0.001535472067941 + 29 0.411007067254761 -0.306822844730001 -0.306311806355637 + 29 0.363322754128186 -0.640995111130227 -0.307633046513430 + 29 -0.416034578400373 0.383036351498342 0.061313240606954 + 29 -0.054066656465560 -0.275739620434612 0.176854998037191 + 29 0.405858213175957 0.171197050919626 -0.157763887006931 + 29 0.208957556933636 -0.228675939295038 -0.121558404636398 + 29 -0.078765130150486 -0.371793391730077 0.336627108903831 + 29 -0.399693534690978 -0.349606127206353 0.345784760403510 + 29 0.068167779338613 -0.098391031484639 0.134831118629033 + 29 0.209393539697253 0.022391671972573 -0.211848539139393 + 29 -0.076634062562707 0.032150899516352 0.254820631155268 + 29 0.018303031141503 0.480916694215592 -0.331146319889868 + 29 -0.303227451170703 -0.485993337011284 0.438618616003052 + 29 0.366937365839799 0.354946553857275 -0.310504162829345 + 29 0.457196520944961 -0.033637348641773 -0.228713161108310 + 29 0.444557605656799 0.241928254697724 0.175788217359514 + 29 0.155881621025026 0.096017200506989 0.411719486433388 + 29 -0.385148403050434 0.154042600567661 -0.060696889774707 + 29 0.245295648571035 0.045531716003119 0.431302223297939 + 29 0.297966353048400 -0.160682049130220 -0.096375931533812 + 29 -0.406200340744520 0.389686713327725 -0.374605931981617 + 29 -0.451762422693435 -0.375994677945190 0.195313457980362 + 29 0.211063702140606 0.128824328322846 -0.122103409035022 + 29 -0.372029511347471 0.067102614406490 -0.297471895939803 + 29 -0.161784236125373 0.084987952135621 0.391549457751251 + 29 0.116999143598377 0.144181771554644 -0.315121571698423 + 29 -0.275735950976807 0.094233454645387 -0.089879639330526 + 29 0.048209783775954 0.141378030224656 -0.077515057956597 + 29 0.105833692987462 -0.225233936289469 -0.003360256619396 + 29 -0.446851783524428 -0.418453573233828 -0.124516057604652 + 29 -0.212931100577035 0.207939773672669 0.413068266320954 + 29 0.164320536803578 -0.453606416501794 0.243562702930076 + 29 0.296902391707720 -0.168427888045255 0.027830982582443 + 29 -0.378783268437876 -0.210784368674687 -0.480922118354845 + 29 -0.237954287427158 0.124325661268005 -0.239861783092970 + 29 -0.494760575520070 0.132484224805560 0.438711779596491 + 29 0.215953961343390 0.043208814912839 0.102607621342239 + 29 0.409197396346453 0.370512183956055 0.051308518127212 + 29 -0.286786480564674 0.148065944998783 -0.473097514888911 + 29 0.326602241533483 -0.036423258421944 -0.322998510544328 + 29 0.178049565758022 -0.093864614331395 0.206072833491187 + 29 -0.017082251886619 0.343643237540641 0.051117342204918 + 29 -0.460138484862004 0.362604829708778 0.102083958144978 + 29 0.499535768913758 -0.301074455847910 -0.105625568415453 + 29 0.478610216770929 -0.389975979562118 0.015197735280056 + 29 -0.147459762217858 0.198456586420489 0.144693239159046 + 29 0.177693793487461 0.509360988042975 0.440533878012378 + Velocity (bohr/fs) + 29 -0.001389965551182 -0.000746779166084 0.002428567726464 + 29 -0.001577250472640 0.003844453265952 -0.002631394155126 + 29 -0.003777251890406 -0.002399328726197 0.000174780200169 + 29 0.003101720653332 -0.002459048910195 0.003110575103449 + 29 -0.003646217318926 0.001065126115212 -0.004535821983988 + 29 -0.002476902495714 -0.002479039009880 -0.001428382219665 + 29 0.003054916116802 -0.001868272656060 -0.003441907806713 + 29 0.002039013259292 0.000757750633381 -0.003724958683469 + 29 -0.001428242781212 -0.003104725466536 0.000950596843239 + 29 -0.004364113626231 -0.003844302828515 0.003904191245247 + 29 0.003830778809192 0.000324631415121 0.004383846404779 + 29 0.002133544055330 0.003275858225309 0.001404239746306 + 29 0.000670064953277 0.000835429768275 0.003397838028679 + 29 -0.001876973525042 -0.001761881504103 0.003139907609173 + 29 0.004191320087255 0.000629304973409 -0.002241090438501 + 29 -0.003680455103183 -0.004219729836104 0.000286480549667 + 29 -0.000770861053303 0.003849038175766 -0.001999926042443 + 29 -0.002219342155161 -0.002810899885982 -0.001416270083897 + 29 0.001847017257938 -0.000510071926090 0.003861418690797 + 29 -0.002275026998664 -0.000917697074781 0.002255790223797 + 29 -0.001638814608862 -0.001443708515757 0.002331038911039 + 29 0.004285902569787 0.000679793830909 -0.001070763355977 + 29 -0.004373811581767 -0.001829351656546 0.003253935678538 + 29 -0.001068740139267 0.002548738143332 -0.003564748092317 + 29 0.001784128873366 0.004161191322262 0.001859065619461 + 29 0.003373350037738 -0.003065082309616 -0.004738267008117 + 29 0.003104613584669 -0.003660113241471 -0.003092421620107 + 29 -0.003569955360734 0.001715008040520 0.002765119050980 + 29 0.001520783964919 0.000179260622503 0.000327492571986 + 29 0.004117683503887 0.002375876662573 -0.001785245884325 + 29 0.003459307016474 -0.002427520726126 -0.003904407688645 + 29 0.001279384216711 -0.003663784442290 0.001215611737239 + 29 -0.003101274448618 -0.004733960568535 0.003931591926015 + 29 0.000683021855717 -0.001913323297955 0.002630502135502 + 29 0.002152824285585 -0.000600970936651 -0.004289657069471 + 29 -0.000652199257505 0.000764760717709 0.002439820104806 + 29 0.002191367709430 0.003416080066352 -0.002063787334329 + 29 -0.002847744838173 -0.004348844678215 0.003100807769421 + 29 0.002470806278389 0.002710587350944 0.000936724064426 + 29 0.002823755699666 -0.001147261599505 0.003295307086188 + 29 0.003409933341263 0.002962058100710 0.004066870899589 + 29 0.002009770479743 0.000001848876335 0.004176293850605 + 29 -0.002576327411551 0.000901829328298 0.002012338800030 + 29 0.001224326538042 0.001894254786091 0.004089549642739 + 29 0.002679320648266 -0.003086820839990 0.002712840300990 + 29 -0.002193562736870 0.002711887252071 -0.001989319667559 + 29 -0.003345771622268 -0.003006230305959 0.003418087069811 + 29 0.003762157647344 0.000696308553554 0.001126887143131 + 29 -0.003060445794884 0.000844568134422 -0.003857688718363 + 29 -0.000140074944705 -0.001181269079793 0.002538153881089 + 29 -0.001894760318169 0.002115403166488 -0.003821559072469 + 29 -0.004133072542883 0.000172788419785 -0.001314338317539 + 29 0.002159159370560 0.002156314004656 -0.001618086777597 + 29 -0.000977005581714 0.000140479914723 0.000330198197151 + 29 -0.004368811742103 -0.003683834729689 -0.001658576483189 + 29 0.000640484470111 0.003699414850360 0.003171482822278 + 29 0.003137608339105 -0.002828438798268 0.000796944346106 + 29 0.004071474017820 -0.000957544278080 0.002222342186982 + 29 -0.004482712370043 -0.002890316905739 -0.002230638006553 + 29 -0.002716857035759 0.002048130922167 -0.002815220803686 + 29 -0.003494234037078 0.002912603464522 0.004076827069563 + 29 0.001892554142658 -0.000508215461596 -0.001940770669831 + 29 0.002578458953211 0.003414284254788 0.001112866183300 + 29 -0.001334270189762 0.002773014343195 -0.003806073950549 + 29 0.003360403219613 -0.000444590673874 -0.003105759236227 + 29 0.000716919843202 0.000984602893226 0.003248153386948 + 29 -0.000976874216827 0.003353534957596 -0.000846136055562 + 29 -0.003060575541000 0.003070410807641 0.002454105328338 + 29 0.003793053242436 -0.002672627320512 -0.001136450087691 + 29 0.003195050839920 -0.004110645751747 -0.000391934290280 + 29 -0.001072347932653 0.002192750514068 0.002612788629601 + 29 0.000550576826325 0.002835216232013 0.003153013827271 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 + 29 0.1661391154E+03 -0.1678596567E+04 0.1899964503E+02 + 29 0.1661660636E+03 -0.1678466220E+04 0.1900007678E+02 + 29 0.1661671223E+03 -0.1678437331E+04 0.1900016642E+02 + 29 0.1661759939E+03 -0.1678365906E+04 0.1900062049E+02 + 29 0.1661894211E+03 -0.1678330291E+04 0.1900016982E+02 + 29 0.1661846795E+03 -0.1678352285E+04 0.1900089514E+02 + 29 0.1661459149E+03 -0.1678533935E+04 0.1900012340E+02 + 29 0.1661457626E+03 -0.1678607134E+04 0.1899859520E+02 + 29 0.1661638254E+03 -0.1678519161E+04 0.1899986625E+02 + 29 0.1661385180E+03 -0.1678616232E+04 0.1899727072E+02 + 29 0.1661919571E+03 -0.1678270136E+04 0.1900101037E+02 + 29 0.1661533503E+03 -0.1678547832E+04 0.1899997480E+02 + 29 0.1661718497E+03 -0.1678388583E+04 0.1900073113E+02 + 29 0.1661690808E+03 -0.1678374034E+04 0.1900084592E+02 + 29 0.1661656680E+03 -0.1678460391E+04 0.1899975282E+02 + 29 0.1661985844E+03 -0.1678289805E+04 0.1900099531E+02 + 29 0.1661767521E+03 -0.1678425061E+04 0.1900046524E+02 + 29 0.1661305932E+03 -0.1678575652E+04 0.1900039997E+02 + 29 0.1661466804E+03 -0.1678597440E+04 0.1899905137E+02 + 29 0.1661852397E+03 -0.1678400233E+04 0.1900029633E+02 + 29 0.1661700586E+03 -0.1678430464E+04 0.1900035650E+02 + 29 0.1661639389E+03 -0.1678550379E+04 0.1899872170E+02 + 29 0.1661289526E+03 -0.1678655617E+04 0.1899844260E+02 + 29 0.1661548331E+03 -0.1678448582E+04 0.1900095973E+02 + 29 0.1661376558E+03 -0.1678678609E+04 0.1899761014E+02 + 29 0.1661784046E+03 -0.1678309582E+04 0.1900016211E+02 + 29 0.1661961799E+03 -0.1678231176E+04 0.1900078332E+02 + 29 0.1661520472E+03 -0.1678577098E+04 0.1899866993E+02 + 29 0.1661701503E+03 -0.1678366469E+04 0.1900199337E+02 + 29 0.1661320001E+03 -0.1678584668E+04 0.1899854779E+02 + 29 0.1661812735E+03 -0.1678341982E+04 0.1900017181E+02 + 29 0.1661389594E+03 -0.1678603788E+04 0.1899937246E+02 + 29 0.1661580945E+03 -0.1678409183E+04 0.1899988036E+02 + 29 0.1661550421E+03 -0.1678442598E+04 0.1900141216E+02 + 29 0.1661621185E+03 -0.1678429286E+04 0.1899981989E+02 + 29 0.1661767884E+03 -0.1678453152E+04 0.1899996095E+02 + 29 0.1661842554E+03 -0.1678427888E+04 0.1899921865E+02 + 29 0.1662188339E+03 -0.1678225050E+04 0.1900076228E+02 + 29 0.1661775540E+03 -0.1678382882E+04 0.1900029641E+02 + 29 0.1661549302E+03 -0.1678442568E+04 0.1900059828E+02 + 29 0.1661520320E+03 -0.1678469896E+04 0.1900035025E+02 + 29 0.1661859351E+03 -0.1678363204E+04 0.1900037734E+02 + 29 0.1661646981E+03 -0.1678492014E+04 0.1899954082E+02 + 29 0.1661849372E+03 -0.1678325181E+04 0.1900095647E+02 + 29 0.1661652057E+03 -0.1678479883E+04 0.1899968263E+02 + 29 0.1661765648E+03 -0.1678392115E+04 0.1900062777E+02 + 29 0.1661523922E+03 -0.1678438623E+04 0.1899971119E+02 + 29 0.1661504514E+03 -0.1678569640E+04 0.1899944527E+02 + 29 0.1662053754E+03 -0.1678214758E+04 0.1900082586E+02 + 29 0.1661647784E+03 -0.1678490300E+04 0.1899986629E+02 + 29 0.1661747481E+03 -0.1678446023E+04 0.1899896426E+02 + 29 0.1661854332E+03 -0.1678319689E+04 0.1900112877E+02 + 29 0.1661564768E+03 -0.1678434623E+04 0.1900035577E+02 + 29 0.1661289432E+03 -0.1678644350E+04 0.1899960331E+02 + 29 0.1661433419E+03 -0.1678438805E+04 0.1899969970E+02 + 29 0.1661733698E+03 -0.1678355888E+04 0.1900071048E+02 + 29 0.1661875515E+03 -0.1678287257E+04 0.1900085937E+02 + 29 0.1661471727E+03 -0.1678483973E+04 0.1899979102E+02 + 29 0.1661443043E+03 -0.1678562954E+04 0.1899885306E+02 + 29 0.1661362017E+03 -0.1678524466E+04 0.1900043646E+02 + 29 0.1661706580E+03 -0.1678384945E+04 0.1899938805E+02 + 29 0.1661553099E+03 -0.1678513745E+04 0.1899979820E+02 + 29 0.1661710463E+03 -0.1678380960E+04 0.1900097517E+02 + 29 0.1661759587E+03 -0.1678455335E+04 0.1899928684E+02 + 29 0.1661500751E+03 -0.1678513686E+04 0.1899968216E+02 + 29 0.1661820048E+03 -0.1678394916E+04 0.1900028371E+02 + 29 0.1661670303E+03 -0.1678338729E+04 0.1900175707E+02 + 29 0.1661654435E+03 -0.1678442211E+04 0.1899946150E+02 + 29 0.1661327285E+03 -0.1678657673E+04 0.1899848357E+02 + 29 0.1661785318E+03 -0.1678318288E+04 0.1900110961E+02 + 29 0.1661797334E+03 -0.1678462354E+04 0.1899956420E+02 + 29 0.1661600491E+03 -0.1678484388E+04 0.1899969014E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1400000000E+02, Etot,Ep,Ek (eV) = -0.3576807080E+06 -0.3576819674E+06 0.1259407830E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1400000000E+02 0.13532E+03 0.30000E+03 0.35561E+03 0.10000E+03 0.49786E+04 + TOTAL MOMENTUM + 0.43878E+00 -0.41107E+00 0.18416E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3201725237E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733789E+03 -0.415504E+00 -0.217761E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.415493E+00 0.733788E+03 -0.275728E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.217768E+00 -0.275750E+00 0.733929E+03 + Pressure Internal(Hartree/bohr^3) + -0.4674894617E-02 0.2647097991E-05 0.1387354623E-05 + 0.2647097991E-05 -0.4674888696E-02 0.1756704687E-05 + 0.1387354623E-05 0.1756704687E-05 -0.4675784347E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998486673836439 0.999178954621969 0.004188541349013 1 1 1 + 29 0.165276437834027 0.170761554529725 0.996009623058812 1 1 1 + 29 0.162670016802245 0.997704749745655 0.250580501504176 1 1 1 + 29 0.003206077135607 0.163848143111916 0.254836393595963 1 1 1 + 29 0.996510174622029 0.001263055706935 0.492902979948025 1 1 1 + 29 0.163942090436481 0.164185603065452 0.497579572183650 1 1 1 + 29 0.169883429209472 0.998163390750384 0.744621150413184 1 1 1 + 29 0.002196848315208 0.167709199286961 0.744252474537459 1 1 1 + 29 0.998464690357615 0.330405833047774 0.001054623969160 1 1 1 + 29 0.162241626397095 0.496109655012426 0.005935390005105 1 1 1 + 29 0.170894692198222 0.333644199300614 0.256319725618511 1 1 1 + 29 0.002245346490407 0.503392476865242 0.251984006442651 1 1 1 + 29 0.000756537947091 0.334264521254839 0.505665247258951 1 1 1 + 29 0.164717405188815 0.498035591385097 0.504381411755153 1 1 1 + 29 0.170699145702620 0.334019499184277 0.746615516104969 1 1 1 + 29 0.996193553052811 0.495604960825477 0.750103531675340 1 1 1 + 29 0.999290586576531 0.670595649511326 0.996806909454437 1 1 1 + 29 0.164278734539005 0.830348167510824 0.997726427542553 1 1 1 + 29 0.168493146139925 0.666046032640353 0.255703952498487 1 1 1 + 29 0.997551957228244 0.832571209380284 0.253284513802969 1 1 1 + 29 0.998208827791162 0.665259984350568 0.503312225290902 1 1 1 + 29 0.171039003115282 0.834214362669512 0.498116632723797 1 1 1 + 29 0.162107343360839 0.665002815746717 0.754892109100826 1 1 1 + 29 0.998845382416031 0.835644129175303 0.744773534988810 1 1 1 + 29 0.335255283837168 0.004312878859468 0.002598857140943 1 1 1 + 29 0.503601822632621 0.163474873974596 0.992850610517499 1 1 1 + 29 0.503300276322880 0.995879727229386 0.245175030180863 1 1 1 + 29 0.329535598542215 0.168690665630236 0.253978701495201 1 1 1 + 29 0.334690510760898 0.999863417418500 0.500754617320645 1 1 1 + 29 0.504289497931961 0.169068460833594 0.497251925638893 1 1 1 + 29 0.503455427148982 0.997493131980858 0.744346571536369 1 1 1 + 29 0.334435538117927 0.162834757632452 0.752272754702670 1 1 1 + 29 0.330003212045200 0.328542590197307 0.006075814206529 1 1 1 + 29 0.500708439954742 0.498116008440611 0.003894416680336 1 1 1 + 29 0.502234740350262 0.332796797375402 0.243668393359491 1 1 1 + 29 0.332640984531265 0.500748704603774 0.253825583362352 1 1 1 + 29 0.335400506078639 0.337053510571941 0.496564141046877 1 1 1 + 29 0.497010394880271 0.495412209041519 0.505063752305286 1 1 1 + 29 0.502714181891358 0.336249381252905 0.750800689155462 1 1 1 + 29 0.336470772620766 0.498889928148952 0.754223696879876 1 1 1 + 29 0.337010015960537 0.669700923754298 0.005981513006023 1 1 1 + 29 0.502043544893137 0.833436043001802 0.006514543771687 1 1 1 + 29 0.497170466335054 0.667676851155658 0.252719405557045 1 1 1 + 29 0.334750580077460 0.835146711768821 0.256420461829737 1 1 1 + 29 0.336161356238379 0.663615686492256 0.503630092289830 1 1 1 + 29 0.497498956692666 0.836300603405780 0.496588877991506 1 1 1 + 29 0.496372638937071 0.663437409885313 0.755122367165395 1 1 1 + 29 0.337076905082740 0.834130389157812 0.751373024884586 1 1 1 + 29 0.663407965643437 0.000860583231007 0.994117065943856 1 1 1 + 29 0.833022232558780 0.165659446126174 0.004200278665497 1 1 1 + 29 0.831699834976325 0.002133342814539 0.244145128114354 1 1 1 + 29 0.662514272581871 0.166926519820672 0.248003139249910 1 1 1 + 29 0.668723869116338 0.002166621551252 0.497606031955896 1 1 1 + 29 0.832545265131341 0.166547915071632 0.500456739102223 1 1 1 + 29 0.828769734095026 0.996098179068170 0.747470243151849 1 1 1 + 29 0.667030510833666 0.170338413126205 0.755099887698381 1 1 1 + 29 0.669764212806236 0.330200446532456 0.001523456485258 1 1 1 + 29 0.837459999841825 0.498922840832653 0.003168751141940 1 1 1 + 29 0.828730623139766 0.330407783176443 0.246085001715437 1 1 1 + 29 0.663875953686496 0.502044981385936 0.245669605254961 1 1 1 + 29 0.662867689758830 0.336195965621742 0.506423133476058 1 1 1 + 29 0.835334813669075 0.499570696488562 0.497458378866923 1 1 1 + 29 0.836179105361503 0.336919409745234 0.751639183836245 1 1 1 + 29 0.665102590794001 0.502755503840118 0.743888694341907 1 1 1 + 29 0.670156099362170 0.666205839022955 0.995113741971762 1 1 1 + 29 0.834195125529041 0.834150266575146 0.004872853492061 1 1 1 + 29 0.832403981885994 0.670163135659069 0.248900052990390 1 1 1 + 29 0.663317281700630 0.836590898405229 0.253604167725942 1 1 1 + 29 0.670766509234094 0.663833973010799 0.498218479391064 1 1 1 + 29 0.836836489241537 0.829073136689980 0.499488638172891 1 1 1 + 29 0.832176286464398 0.668929141966697 0.753885525388263 1 1 1 + 29 0.667382031703556 0.836536152634992 0.755146149959219 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001513326163562 -0.000821045378031 0.004188541349013 1 1 1 + 29 0.165276437834027 0.170761554529725 -0.003990376941188 1 1 1 + 29 0.162670016802245 -0.002295250254345 0.250580501504176 1 1 1 + 29 0.003206077135607 0.163848143111916 0.254836393595963 1 1 1 + 29 -0.003489825377971 0.001263055706935 0.492902979948025 1 1 1 + 29 0.163942090436480 0.164185603065453 0.497579572183651 1 1 1 + 29 0.169883429209472 -0.001836609249616 0.744621150413184 1 1 1 + 29 0.002196848315208 0.167709199286961 0.744252474537458 1 1 1 + 29 -0.001535309642385 0.330405833047774 0.001054623969160 1 1 1 + 29 0.162241626397095 0.496109655012426 0.005935390005105 1 1 1 + 29 0.170894692198221 0.333644199300614 0.256319725618512 1 1 1 + 29 0.002245346490407 0.503392476865241 0.251984006442651 1 1 1 + 29 0.000756537947091 0.334264521254839 0.505665247258951 1 1 1 + 29 0.164717405188815 0.498035591385097 0.504381411755154 1 1 1 + 29 0.170699145702620 0.334019499184277 0.746615516104969 1 1 1 + 29 -0.003806446947189 0.495604960825477 0.750103531675340 1 1 1 + 29 -0.000709413423469 0.670595649511326 -0.003193090545563 1 1 1 + 29 0.164278734539005 0.830348167510825 -0.002273572457447 1 1 1 + 29 0.168493146139925 0.666046032640353 0.255703952498487 1 1 1 + 29 -0.002448042771756 0.832571209380284 0.253284513802969 1 1 1 + 29 -0.001791172208837 0.665259984350568 0.503312225290902 1 1 1 + 29 0.171039003115282 0.834214362669511 0.498116632723797 1 1 1 + 29 0.162107343360839 0.665002815746716 0.754892109100827 1 1 1 + 29 -0.001154617583968 0.835644129175303 0.744773534988810 1 1 1 + 29 0.335255283837168 0.004312878859468 0.002598857140943 1 1 1 + 29 0.503601822632621 0.163474873974596 -0.007149389482501 1 1 1 + 29 0.503300276322880 -0.004120272770614 0.245175030180863 1 1 1 + 29 0.329535598542215 0.168690665630236 0.253978701495201 1 1 1 + 29 0.334690510760898 -0.000136582581500 0.500754617320645 1 1 1 + 29 0.504289497931961 0.169068460833594 0.497251925638893 1 1 1 + 29 0.503455427148982 -0.002506868019142 0.744346571536369 1 1 1 + 29 0.334435538117926 0.162834757632452 0.752272754702671 1 1 1 + 29 0.330003212045200 0.328542590197307 0.006075814206529 1 1 1 + 29 0.500708439954743 0.498116008440611 0.003894416680336 1 1 1 + 29 0.502234740350262 0.332796797375402 0.243668393359491 1 1 1 + 29 0.332640984531265 0.500748704603775 0.253825583362352 1 1 1 + 29 0.335400506078640 0.337053510571941 0.496564141046877 1 1 1 + 29 0.497010394880272 0.495412209041519 0.505063752305286 1 1 1 + 29 0.502714181891358 0.336249381252905 0.750800689155462 1 1 1 + 29 0.336470772620766 0.498889928148952 0.754223696879875 1 1 1 + 29 0.337010015960537 0.669700923754298 0.005981513006023 1 1 1 + 29 0.502043544893136 0.833436043001802 0.006514543771687 1 1 1 + 29 0.497170466335054 0.667676851155658 0.252719405557044 1 1 1 + 29 0.334750580077460 0.835146711768821 0.256420461829737 1 1 1 + 29 0.336161356238379 0.663615686492255 0.503630092289831 1 1 1 + 29 0.497498956692666 0.836300603405781 0.496588877991505 1 1 1 + 29 0.496372638937072 0.663437409885313 0.755122367165395 1 1 1 + 29 0.337076905082739 0.834130389157812 0.751373024884586 1 1 1 + 29 0.663407965643437 0.000860583231007 -0.005882934056143 1 1 1 + 29 0.833022232558780 0.165659446126173 0.004200278665497 1 1 1 + 29 0.831699834976325 0.002133342814539 0.244145128114354 1 1 1 + 29 0.662514272581871 0.166926519820672 0.248003139249910 1 1 1 + 29 0.668723869116339 0.002166621551252 0.497606031955896 1 1 1 + 29 0.832545265131341 0.166547915071632 0.500456739102223 1 1 1 + 29 0.828769734095026 -0.003901820931830 0.747470243151849 1 1 1 + 29 0.667030510833666 0.170338413126205 0.755099887698381 1 1 1 + 29 0.669764212806236 0.330200446532455 0.001523456485258 1 1 1 + 29 0.837459999841825 0.498922840832653 0.003168751141940 1 1 1 + 29 0.828730623139765 0.330407783176443 0.246085001715437 1 1 1 + 29 0.663875953686496 0.502044981385935 0.245669605254961 1 1 1 + 29 0.662867689758830 0.336195965621742 0.506423133476058 1 1 1 + 29 0.835334813669075 0.499570696488562 0.497458378866923 1 1 1 + 29 0.836179105361503 0.336919409745235 0.751639183836245 1 1 1 + 29 0.665102590794001 0.502755503840118 0.743888694341907 1 1 1 + 29 0.670156099362170 0.666205839022954 -0.004886258028238 1 1 1 + 29 0.834195125529041 0.834150266575146 0.004872853492062 1 1 1 + 29 0.832403981885994 0.670163135659069 0.248900052990390 1 1 1 + 29 0.663317281700630 0.836590898405229 0.253604167725942 1 1 1 + 29 0.670766509234093 0.663833973010800 0.498218479391064 1 1 1 + 29 0.836836489241537 0.829073136689980 0.499488638172891 1 1 1 + 29 0.832176286464397 0.668929141966697 0.753885525388263 1 1 1 + 29 0.667382031703556 0.836536152634992 0.755146149959219 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.202529148122960 -0.112093172135927 0.487458699405028 + 29 0.073270910957228 0.488004294624082 -0.197003894461045 + 29 -0.454580049232117 -0.050267761349118 0.205271222566157 + 29 0.304494985252302 -0.498308928300694 0.320721230401283 + 29 -0.078379709129806 0.255211848889176 -0.478145598399682 + 29 -0.387799525105025 -0.153439508224730 -0.270449466401370 + 29 0.346029379820475 -0.090317291044268 -0.359989280981067 + 29 0.272165365926781 0.309350974638750 -0.341759392093126 + 29 -0.183712102050989 -0.039096033060498 -0.168777510806418 + 29 -0.328984378044815 -0.275268084447249 0.297760956635509 + 29 0.625794881465481 0.002942506249129 0.124815344215040 + 29 0.235117651621980 0.306967176315010 0.010615565970066 + 29 0.115966439137924 0.146298326779680 0.568700212278774 + 29 -0.190847398682189 -0.308983238322019 -0.001646000973160 + 29 0.124705132401895 0.097503846822554 -0.163826415298581 + 29 -0.366405154035773 -0.445428022447678 -0.188090173513909 + 29 0.015786332470911 0.331464773503978 -0.252073010974643 + 29 -0.292008435859820 -0.346199203001591 -0.182133752269866 + 29 0.098314349619425 -0.135091377097043 0.193441923376256 + 29 -0.315857901685719 0.084490514119912 0.089121980404187 + 29 -0.248841649200755 -0.051929236252942 0.031433865287713 + 29 0.359605328032862 0.230902906641266 -0.248605805670502 + 29 -0.448572252297221 0.048108005038149 0.220555132410017 + 29 -0.155622611026670 -0.058780380343206 -0.162763886393167 + 29 0.239149246140450 0.402195724395705 -0.000134066567125 + 29 0.430238984573406 -0.323893261277184 -0.319875817173995 + 29 0.379160849863153 -0.669764540807886 -0.322689193973135 + 29 -0.431399951878201 0.399838177392742 0.063140206993476 + 29 -0.055686533980226 -0.286648657944734 0.182872521896607 + 29 0.425131557183082 0.179235415325979 -0.166769092653545 + 29 0.220524043804704 -0.240972066363739 -0.130294219790483 + 29 -0.079234222998392 -0.388845388754402 0.348827874287325 + 29 -0.416064580294560 -0.365468665638906 0.359946114359390 + 29 0.072110641880055 -0.105766944805772 0.143021447473253 + 29 0.219462194238585 0.021081654973897 -0.225674296342319 + 29 -0.079697329496840 0.033894238726926 0.268450990003619 + 29 0.019177499919848 0.500194754490604 -0.345719831053237 + 29 -0.316220771498011 -0.509092496908016 0.457149261560403 + 29 0.379954458224948 0.371683778889652 -0.322320707105796 + 29 0.477379846093198 -0.035877992283749 -0.235686250161338 + 29 0.462269999734914 0.250254821828220 0.183394861627388 + 29 0.163730410511753 0.098426018736289 0.432094231050762 + 29 -0.401032893172791 0.160403635751019 -0.063615477169487 + 29 0.254462513315524 0.049504597206562 0.451063165723773 + 29 0.310993709147084 -0.171264333077902 -0.098559052915482 + 29 -0.422635205925170 0.404883978700000 -0.389266410642733 + 29 -0.469666468992099 -0.390058782093995 0.201289549006653 + 29 0.221726681572343 0.133211141135213 -0.126255871679228 + 29 -0.391494242742704 0.070842328732654 -0.312461943761505 + 29 -0.167195366069249 0.087592254711645 0.408579920564887 + 29 0.118752328100169 0.151479040689769 -0.331647944028836 + 29 -0.291971076432887 0.100839800209080 -0.092942569176328 + 29 0.054026692289471 0.147552378501041 -0.080855610647511 + 29 0.108418827632286 -0.233798574776872 -0.003642355740342 + 29 -0.467122941852239 -0.436145818328457 -0.129173837757698 + 29 -0.222437541187900 0.220165512610627 0.435607224416630 + 29 0.174726173881110 -0.474472531276261 0.253477336100620 + 29 0.310321004032587 -0.175541491703440 0.026810414662576 + 29 -0.394152813045382 -0.221802744525492 -0.501473714994088 + 29 -0.251236817391831 0.131204529834686 -0.251566246981277 + 29 -0.518161671163255 0.139569981539124 0.458212913351005 + 29 0.226216533050442 0.046030979794398 0.105088847053445 + 29 0.429092684561673 0.390236589980806 0.053353359821113 + 29 -0.298606324187667 0.153537778918118 -0.494281443373818 + 29 0.342568117080044 -0.036986741495252 -0.336056010261370 + 29 0.185793927813266 -0.096632206097892 0.218487976018552 + 29 -0.018734751812878 0.362510692023913 0.051787851115611 + 29 -0.483874138872949 0.381056641231410 0.107550400668251 + 29 0.518468534249334 -0.313574230985764 -0.106428098854400 + 29 0.501448213994108 -0.409481717790876 0.014000788519613 + 29 -0.154181981425326 0.207438945328831 0.153407055821966 + 29 0.183117198410535 0.531745796077252 0.460374751062196 + Velocity (bohr/fs) + 29 -0.001281213860397 -0.000687216361233 0.002201445279579 + 29 -0.001537611196787 0.003563874970015 -0.002477100860632 + 29 -0.003508329596966 -0.002293943407515 0.000111233547923 + 29 0.002899864727207 -0.002228081584222 0.002904151794735 + 29 -0.003485854683119 0.000954054196599 -0.004231547206208 + 29 -0.002275636754688 -0.002342302445653 -0.001299624023136 + 29 0.002843146210096 -0.001772471885336 -0.003211784712381 + 29 0.001886304434519 0.000643322913997 -0.003489115127319 + 29 -0.001322937307652 -0.002976133704302 0.000961002117083 + 29 -0.004107335950458 -0.003621886726461 0.003673495409355 + 29 0.003512551903507 0.000311326386075 0.004182714544345 + 29 0.001987369526051 0.003066276118949 0.001347851176590 + 29 0.000612356746908 0.000763439809629 0.003111638814600 + 29 -0.001753137435652 -0.001609707942679 0.003021210864040 + 29 0.003997679481238 0.000578543402490 -0.002110750251218 + 29 -0.003439684828330 -0.003936691712143 0.000327305736339 + 29 -0.000745724844317 0.003611628878963 -0.001854561975111 + 29 -0.002054060609794 -0.002608549857705 -0.001312131856938 + 29 0.001749804856959 -0.000453282957415 0.003661180089059 + 29 -0.002101652883857 -0.000906180246396 0.002145743626010 + 29 -0.001507792190014 -0.001374467562057 0.002233688404351 + 29 0.004023786857330 0.000590150548343 -0.000961701943248 + 29 -0.004083576526350 -0.001772792974823 0.003069470704285 + 29 -0.000985412638458 0.002468272275067 -0.003384708597362 + 29 0.001650186867518 0.003891873167560 0.001788560622336 + 29 0.003126597439330 -0.002859688473763 -0.004469843546406 + 29 0.002881986023343 -0.003336372304783 -0.002886042916897 + 29 -0.003314850733755 0.001539572463748 0.002642387681871 + 29 0.001478362105729 0.000251586766217 0.000264405080068 + 29 0.003844051420906 0.002236153520548 -0.001671641984286 + 29 0.003267232970818 -0.002269054756667 -0.003720395429242 + 29 0.001252937828145 -0.003417324620578 0.001072889124224 + 29 -0.002868461717792 -0.004453191509881 0.003682669086786 + 29 0.000637289982973 -0.001811786756562 0.002491304622902 + 29 0.002010551753648 -0.000584221363617 -0.004064855405991 + 29 -0.000605381024592 0.000726365730968 0.002273339451876 + 29 0.002102708415955 0.003148017690848 -0.001889999236279 + 29 -0.002652206763023 -0.004043322675508 0.002856752688131 + 29 0.002271675554059 0.002505184117221 0.000990140536775 + 29 0.002584781143005 -0.001093823561358 0.003235273069669 + 29 0.003152559132645 0.002780080807335 0.003861571632144 + 29 0.001888315661127 -0.000025586282706 0.003898626797085 + 29 -0.002367652093950 0.000823260171185 0.001953261589061 + 29 0.001107406204749 0.001808800974985 0.003809757785675 + 29 0.002491667383723 -0.002922646935441 0.002637047077670 + 29 -0.001993449221315 0.002496873024678 -0.001806120419886 + 29 -0.003088783953698 -0.002784029276959 0.003232208640705 + 29 0.003558094067201 0.000632935725802 0.001118960204435 + 29 -0.002836537809378 0.000793017607658 -0.003625059913091 + 29 -0.000088446229646 -0.001160608129204 0.002328968146012 + 29 -0.001855840418176 0.001993299636620 -0.003585121010413 + 29 -0.003895907766820 0.000138760112646 -0.001238596635592 + 29 0.002062612273142 0.002033600959941 -0.001534228223795 + 29 -0.000969981852032 0.000199736027712 0.000318619216577 + 29 -0.004073945070899 -0.003423388498009 -0.001559762568282 + 29 0.000677384419085 0.003498398071743 0.002931365968141 + 29 0.002970502642706 -0.002590200452343 0.000696669015365 + 29 0.003831091845201 -0.000872700176513 0.002130089152381 + 29 -0.004203360583813 -0.002719456650712 -0.002007502546047 + 29 -0.002544631046835 0.001934234942089 -0.002638937128671 + 29 -0.003218720930875 0.002763487642655 0.003795470331912 + 29 0.001758311399383 -0.000501436265954 -0.001896151715948 + 29 0.002362369040545 0.003177302772428 0.001055790618176 + 29 -0.001201114630849 0.002625051448877 -0.003525104411666 + 29 0.003138360196514 -0.000417342102066 -0.002894829404827 + 29 0.000638434859358 0.000973946836618 0.003064806545661 + 29 -0.000934662156590 0.003126548428655 -0.000828421713468 + 29 -0.002811261665614 0.002848918942048 0.002331220585936 + 29 0.003505454442741 -0.002484428162215 -0.001063363427857 + 29 0.002935547120690 -0.003841719105145 -0.000381129891333 + 29 -0.000989092342050 0.002052190020401 0.002471415592332 + 29 0.000478848195622 0.002580813115841 0.002906248755510 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459064E+06 + 29 0.1661394434E+03 -0.1678633940E+04 0.1899996103E+02 + 29 0.1661668345E+03 -0.1678452182E+04 0.1899998824E+02 + 29 0.1661678915E+03 -0.1678437240E+04 0.1900022621E+02 + 29 0.1661770245E+03 -0.1678332503E+04 0.1900044375E+02 + 29 0.1661908311E+03 -0.1678287562E+04 0.1899988218E+02 + 29 0.1661871268E+03 -0.1678372650E+04 0.1900114035E+02 + 29 0.1661457605E+03 -0.1678528229E+04 0.1900010844E+02 + 29 0.1661461330E+03 -0.1678624495E+04 0.1899864496E+02 + 29 0.1661656437E+03 -0.1678572390E+04 0.1900022695E+02 + 29 0.1661375267E+03 -0.1678560211E+04 0.1899659180E+02 + 29 0.1661932793E+03 -0.1678205810E+04 0.1900059634E+02 + 29 0.1661540459E+03 -0.1678553298E+04 0.1900004992E+02 + 29 0.1661735206E+03 -0.1678405776E+04 0.1900095917E+02 + 29 0.1661703533E+03 -0.1678395337E+04 0.1900108469E+02 + 29 0.1661660838E+03 -0.1678453611E+04 0.1899967350E+02 + 29 0.1662007702E+03 -0.1678253950E+04 0.1900078340E+02 + 29 0.1661782723E+03 -0.1678418580E+04 0.1900050477E+02 + 29 0.1661306961E+03 -0.1678611983E+04 0.1900072941E+02 + 29 0.1661465728E+03 -0.1678607955E+04 0.1899910390E+02 + 29 0.1661876267E+03 -0.1678437653E+04 0.1900067520E+02 + 29 0.1661716418E+03 -0.1678463210E+04 0.1900069381E+02 + 29 0.1661649005E+03 -0.1678551880E+04 0.1899870630E+02 + 29 0.1661282387E+03 -0.1678638364E+04 0.1899818181E+02 + 29 0.1661550348E+03 -0.1678456219E+04 0.1900111654E+02 + 29 0.1661376030E+03 -0.1678688267E+04 0.1899747390E+02 + 29 0.1661788744E+03 -0.1678229335E+04 0.1899952387E+02 + 29 0.1661981366E+03 -0.1678165562E+04 0.1900032836E+02 + 29 0.1661527900E+03 -0.1678573891E+04 0.1899848756E+02 + 29 0.1661728130E+03 -0.1678448487E+04 0.1900272234E+02 + 29 0.1661310508E+03 -0.1678574107E+04 0.1899830539E+02 + 29 0.1661819781E+03 -0.1678299679E+04 0.1899983383E+02 + 29 0.1661392353E+03 -0.1678632280E+04 0.1899947737E+02 + 29 0.1661573628E+03 -0.1678320144E+04 0.1899912108E+02 + 29 0.1661563027E+03 -0.1678487411E+04 0.1900178874E+02 + 29 0.1661628353E+03 -0.1678434985E+04 0.1899977870E+02 + 29 0.1661789749E+03 -0.1678507275E+04 0.1900036291E+02 + 29 0.1661866214E+03 -0.1678429380E+04 0.1899913370E+02 + 29 0.1662215675E+03 -0.1678153132E+04 0.1900025835E+02 + 29 0.1661799399E+03 -0.1678416344E+04 0.1900048373E+02 + 29 0.1661559834E+03 -0.1678465961E+04 0.1900074817E+02 + 29 0.1661515713E+03 -0.1678419347E+04 0.1899998636E+02 + 29 0.1661878441E+03 -0.1678359018E+04 0.1900037454E+02 + 29 0.1661660344E+03 -0.1678518141E+04 0.1899972375E+02 + 29 0.1661868439E+03 -0.1678316562E+04 0.1900098946E+02 + 29 0.1661658041E+03 -0.1678480082E+04 0.1899964556E+02 + 29 0.1661786541E+03 -0.1678399840E+04 0.1900071610E+02 + 29 0.1661523985E+03 -0.1678395821E+04 0.1899937016E+02 + 29 0.1661508706E+03 -0.1678605084E+04 0.1899965307E+02 + 29 0.1662082179E+03 -0.1678192481E+04 0.1900073788E+02 + 29 0.1661668267E+03 -0.1678544380E+04 0.1900028896E+02 + 29 0.1661760089E+03 -0.1678449273E+04 0.1899893169E+02 + 29 0.1661875763E+03 -0.1678333323E+04 0.1900128548E+02 + 29 0.1661578682E+03 -0.1678481829E+04 0.1900069041E+02 + 29 0.1661295381E+03 -0.1678741035E+04 0.1900026743E+02 + 29 0.1661428521E+03 -0.1678394058E+04 0.1899934400E+02 + 29 0.1661745310E+03 -0.1678343221E+04 0.1900066057E+02 + 29 0.1661897880E+03 -0.1678282068E+04 0.1900090244E+02 + 29 0.1661470133E+03 -0.1678488571E+04 0.1899981808E+02 + 29 0.1661441753E+03 -0.1678532648E+04 0.1899850838E+02 + 29 0.1661358308E+03 -0.1678536066E+04 0.1900052451E+02 + 29 0.1661712222E+03 -0.1678328928E+04 0.1899889100E+02 + 29 0.1661567006E+03 -0.1678585183E+04 0.1900032168E+02 + 29 0.1661720941E+03 -0.1678373717E+04 0.1900101463E+02 + 29 0.1661775280E+03 -0.1678450519E+04 0.1899916889E+02 + 29 0.1661501255E+03 -0.1678504211E+04 0.1899962058E+02 + 29 0.1661841303E+03 -0.1678428702E+04 0.1900061294E+02 + 29 0.1661684331E+03 -0.1678359269E+04 0.1900210810E+02 + 29 0.1661662315E+03 -0.1678417125E+04 0.1899925850E+02 + 29 0.1661322851E+03 -0.1678643890E+04 0.1899827203E+02 + 29 0.1661797377E+03 -0.1678276446E+04 0.1900093584E+02 + 29 0.1661816930E+03 -0.1678492619E+04 0.1899981329E+02 + 29 0.1661612511E+03 -0.1678474310E+04 0.1899962264E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1500000000E+02, Etot,Ep,Ek (eV) = -0.3576807846E+06 -0.3576818983E+06 0.1113727417E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1500000000E+02 0.11967E+03 0.30000E+03 0.33988E+03 0.10000E+03 0.50982E+04 + TOTAL MOMENTUM + 0.42468E+00 -0.39772E+00 0.17838E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2460144604E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733599E+03 -0.429921E+00 -0.207149E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.429931E+00 0.733620E+03 -0.270935E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.207160E+00 -0.270937E+00 0.733770E+03 + Pressure Internal(Hartree/bohr^3) + -0.4673682335E-02 0.2739011804E-05 0.1319759170E-05 + 0.2739011804E-05 -0.4673814739E-02 0.1726105224E-05 + 0.1319759170E-05 0.1726105224E-05 -0.4674768062E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998426680022741 0.999146799377388 0.004341705991955 1 1 1 + 29 0.165202227458017 0.170928962304358 0.995833595374588 1 1 1 + 29 0.162505037767138 0.997595151356275 0.250586347012514 1 1 1 + 29 0.003342941010913 0.163744832483690 0.255041827543316 1 1 1 + 29 0.996343643876632 0.001307000466675 0.492603762230436 1 1 1 + 29 0.163835728213355 0.164074407786202 0.497488969808388 1 1 1 + 29 0.170017284294162 0.998079066581246 0.744394010620271 1 1 1 + 29 0.002285357745462 0.167737872234224 0.744005204810584 1 1 1 + 29 0.998402565225389 0.330263458922255 0.001125484982214 1 1 1 + 29 0.162047059056031 0.495937980078656 0.006196377069262 1 1 1 + 29 0.171058677136269 0.333659100741960 0.256619136165497 1 1 1 + 29 0.002338958907583 0.503537299632184 0.252080799774637 1 1 1 + 29 0.000785078072073 0.334300090890646 0.505882999246457 1 1 1 + 29 0.164634710246858 0.497960596629089 0.504598640860964 1 1 1 + 29 0.170889884696090 0.334046547640768 0.746465479654312 1 1 1 + 29 0.996031248011294 0.495419386259194 0.750129035128721 1 1 1 + 29 0.999254733355413 0.670766440071591 0.996676216840687 1 1 1 + 29 0.164182323151286 0.830225557914255 0.997634000164274 1 1 1 + 29 0.168576327984304 0.666025250636519 0.255965147639668 1 1 1 + 29 0.997453431386420 0.832527185349833 0.253437849192352 1 1 1 + 29 0.998138297621729 0.665194468433976 0.503472488224666 1 1 1 + 29 0.171229351929718 0.834241035249462 0.498050096498662 1 1 1 + 29 0.161914750516257 0.664917508851661 0.755110478717727 1 1 1 + 29 0.998799238689066 0.835762845264445 0.744531895365288 1 1 1 + 29 0.335332706775012 0.004496607367693 0.002727448235227 1 1 1 + 29 0.503748675184497 0.163340071321891 0.992532601316766 1 1 1 + 29 0.503435761488578 0.995724493919585 0.244970918811273 1 1 1 + 29 0.329379731044142 0.168761663855942 0.254168015767398 1 1 1 + 29 0.334761758421006 0.999877479219746 0.500771709980496 1 1 1 + 29 0.504470774044938 0.169174388084906 0.497133489998582 1 1 1 + 29 0.503610485939052 0.997386059184162 0.744080457143212 1 1 1 + 29 0.334496145652700 0.162673681140655 0.752346234250556 1 1 1 + 29 0.329868632993727 0.328331700811977 0.006336808979688 1 1 1 + 29 0.500738481610811 0.498029907857651 0.004072031408673 1 1 1 + 29 0.502329573303908 0.332768648079241 0.243378513594650 1 1 1 + 29 0.332612525301797 0.500783282759477 0.253986212568217 1 1 1 + 29 0.335501155758062 0.337200900944413 0.496431882275244 1 1 1 + 29 0.496885483296345 0.495221968505070 0.505264348395924 1 1 1 + 29 0.502820409074940 0.336366858396367 0.750875254566548 1 1 1 + 29 0.336591326263607 0.498837751448379 0.754458769382971 1 1 1 + 29 0.337157889029880 0.669832425374281 0.006257220738498 1 1 1 + 29 0.502132908481457 0.833434128825325 0.006790308687834 1 1 1 + 29 0.497059786254888 0.667715189436499 0.252860503356648 1 1 1 + 29 0.334801880299610 0.835233062411433 0.256689638616025 1 1 1 + 29 0.336278609630120 0.663476799621130 0.503820717562614 1 1 1 + 29 0.497406363272908 0.836417450187305 0.496463106204727 1 1 1 + 29 0.496227874326346 0.663306695983798 0.755352638874436 1 1 1 + 29 0.337245896562706 0.834159795133397 0.751454796672477 1 1 1 + 29 0.663274745017190 0.000898097840470 0.993859715279048 1 1 1 + 29 0.833019161679340 0.165603205585386 0.004363438469443 1 1 1 + 29 0.831610053909812 0.002227823943092 0.243890849993843 1 1 1 + 29 0.662329580427853 0.166932465967865 0.247915063811236 1 1 1 + 29 0.668822353439661 0.002263061779184 0.497496575200444 1 1 1 + 29 0.832498015848714 0.166559122321262 0.500479684610820 1 1 1 + 29 0.828577732525035 0.995937142474424 0.747359457070793 1 1 1 + 29 0.667064532578092 0.170504554261794 0.755306073965936 1 1 1 + 29 0.669905369229600 0.330079612823113 0.001570886937192 1 1 1 + 29 0.837641457109643 0.498882238657185 0.003321614206446 1 1 1 + 29 0.828531908704266 0.330278988470439 0.245945927615528 1 1 1 + 29 0.663755744134420 0.502136773200166 0.245482514185032 1 1 1 + 29 0.662717036105876 0.336327445406048 0.506691208111683 1 1 1 + 29 0.835417509436660 0.499546340767299 0.497320952284657 1 1 1 + 29 0.836289336136832 0.337068972167462 0.751714531304185 1 1 1 + 29 0.665047107571090 0.502880250710722 0.743640435912026 1 1 1 + 29 0.670304128364609 0.666186094109997 0.994909139005970 1 1 1 + 29 0.834224427624290 0.834197623534530 0.005090909444730 1 1 1 + 29 0.832359314058734 0.670310459156934 0.248839950239662 1 1 1 + 29 0.663185918134592 0.836724785403815 0.253770644927124 1 1 1 + 29 0.670930903999893 0.663717084631035 0.498143143812131 1 1 1 + 29 0.836973687051286 0.828891863002536 0.499461089840746 1 1 1 + 29 0.832129956300371 0.669026054680098 0.754061601318063 1 1 1 + 29 0.667403703448583 0.836656136171518 0.755350270790420 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001573319977259 -0.000853200622612 0.004341705991955 1 1 1 + 29 0.165202227458016 0.170928962304358 -0.004166404625412 1 1 1 + 29 0.162505037767137 -0.002404848643725 0.250586347012514 1 1 1 + 29 0.003342941010913 0.163744832483690 0.255041827543316 1 1 1 + 29 -0.003656356123369 0.001307000466675 0.492603762230436 1 1 1 + 29 0.163835728213355 0.164074407786202 0.497488969808388 1 1 1 + 29 0.170017284294162 -0.001920933418754 0.744394010620271 1 1 1 + 29 0.002285357745462 0.167737872234224 0.744005204810584 1 1 1 + 29 -0.001597434774611 0.330263458922255 0.001125484982214 1 1 1 + 29 0.162047059056031 0.495937980078655 0.006196377069262 1 1 1 + 29 0.171058677136269 0.333659100741960 0.256619136165498 1 1 1 + 29 0.002338958907583 0.503537299632184 0.252080799774637 1 1 1 + 29 0.000785078072073 0.334300090890647 0.505882999246457 1 1 1 + 29 0.164634710246858 0.497960596629089 0.504598640860964 1 1 1 + 29 0.170889884696090 0.334046547640768 0.746465479654312 1 1 1 + 29 -0.003968751988706 0.495419386259193 0.750129035128721 1 1 1 + 29 -0.000745266644587 0.670766440071591 -0.003323783159313 1 1 1 + 29 0.164182323151287 0.830225557914255 -0.002365999835727 1 1 1 + 29 0.168576327984304 0.666025250636519 0.255965147639669 1 1 1 + 29 -0.002546568613580 0.832527185349833 0.253437849192352 1 1 1 + 29 -0.001861702378270 0.665194468433976 0.503472488224666 1 1 1 + 29 0.171229351929718 0.834241035249462 0.498050096498662 1 1 1 + 29 0.161914750516257 0.664917508851660 0.755110478717727 1 1 1 + 29 -0.001200761310934 0.835762845264445 0.744531895365288 1 1 1 + 29 0.335332706775012 0.004496607367692 0.002727448235227 1 1 1 + 29 0.503748675184497 0.163340071321891 -0.007467398683234 1 1 1 + 29 0.503435761488578 -0.004275506080415 0.244970918811273 1 1 1 + 29 0.329379731044143 0.168761663855942 0.254168015767399 1 1 1 + 29 0.334761758421006 -0.000122520780254 0.500771709980496 1 1 1 + 29 0.504470774044938 0.169174388084906 0.497133489998583 1 1 1 + 29 0.503610485939052 -0.002613940815838 0.744080457143212 1 1 1 + 29 0.334496145652700 0.162673681140655 0.752346234250557 1 1 1 + 29 0.329868632993727 0.328331700811977 0.006336808979688 1 1 1 + 29 0.500738481610812 0.498029907857651 0.004072031408673 1 1 1 + 29 0.502329573303909 0.332768648079241 0.243378513594651 1 1 1 + 29 0.332612525301797 0.500783282759477 0.253986212568217 1 1 1 + 29 0.335501155758062 0.337200900944413 0.496431882275244 1 1 1 + 29 0.496885483296346 0.495221968505070 0.505264348395924 1 1 1 + 29 0.502820409074940 0.336366858396367 0.750875254566548 1 1 1 + 29 0.336591326263607 0.498837751448379 0.754458769382970 1 1 1 + 29 0.337157889029880 0.669832425374280 0.006257220738498 1 1 1 + 29 0.502132908481456 0.833434128825325 0.006790308687834 1 1 1 + 29 0.497059786254888 0.667715189436499 0.252860503356647 1 1 1 + 29 0.334801880299609 0.835233062411433 0.256689638616025 1 1 1 + 29 0.336278609630120 0.663476799621129 0.503820717562615 1 1 1 + 29 0.497406363272908 0.836417450187306 0.496463106204726 1 1 1 + 29 0.496227874326347 0.663306695983798 0.755352638874436 1 1 1 + 29 0.337245896562705 0.834159795133398 0.751454796672477 1 1 1 + 29 0.663274745017190 0.000898097840470 -0.006140284720951 1 1 1 + 29 0.833019161679340 0.165603205585386 0.004363438469443 1 1 1 + 29 0.831610053909812 0.002227823943092 0.243890849993843 1 1 1 + 29 0.662329580427853 0.166932465967865 0.247915063811235 1 1 1 + 29 0.668822353439662 0.002263061779185 0.497496575200444 1 1 1 + 29 0.832498015848714 0.166559122321262 0.500479684610820 1 1 1 + 29 0.828577732525034 -0.004062857525576 0.747359457070793 1 1 1 + 29 0.667064532578092 0.170504554261795 0.755306073965936 1 1 1 + 29 0.669905369229600 0.330079612823113 0.001570886937192 1 1 1 + 29 0.837641457109643 0.498882238657185 0.003321614206445 1 1 1 + 29 0.828531908704266 0.330278988470439 0.245945927615528 1 1 1 + 29 0.663755744134420 0.502136773200166 0.245482514185032 1 1 1 + 29 0.662717036105877 0.336327445406048 0.506691208111683 1 1 1 + 29 0.835417509436659 0.499546340767299 0.497320952284657 1 1 1 + 29 0.836289336136832 0.337068972167463 0.751714531304185 1 1 1 + 29 0.665047107571090 0.502880250710721 0.743640435912026 1 1 1 + 29 0.670304128364608 0.666186094109997 -0.005090860994030 1 1 1 + 29 0.834224427624291 0.834197623534530 0.005090909444730 1 1 1 + 29 0.832359314058734 0.670310459156935 0.248839950239662 1 1 1 + 29 0.663185918134592 0.836724785403815 0.253770644927124 1 1 1 + 29 0.670930903999893 0.663717084631035 0.498143143812131 1 1 1 + 29 0.836973687051286 0.828891863002535 0.499461089840745 1 1 1 + 29 0.832129956300371 0.669026054680098 0.754061601318063 1 1 1 + 29 0.667403703448582 0.836656136171519 0.755350270790420 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.209032430877788 -0.115475917411818 0.501399306185958 + 29 0.074924229311112 0.506224856844874 -0.203335179948539 + 29 -0.473357181212654 -0.052268394026287 0.211889514465827 + 29 0.317189548460306 -0.515297837998453 0.334945904116494 + 29 -0.080199620475680 0.264347428337466 -0.493620214673315 + 29 -0.400657299901553 -0.157074024060039 -0.281094789333134 + 29 0.357812449904521 -0.092230050788383 -0.374209576865430 + 29 0.280785679504640 0.318661522051418 -0.353953973970635 + 29 -0.188424229763020 -0.041162855920224 -0.173412933086030 + 29 -0.340408676712425 -0.284071265929840 0.309992413627596 + 29 0.649583113705676 0.004833635675815 0.131638268630907 + 29 0.241519269957158 0.315013274166324 0.010934220494489 + 29 0.119589410203446 0.151826701268813 0.586612286616553 + 29 -0.198833918653238 -0.320810470530171 -0.000659797800925 + 29 0.131253433636322 0.103296467205870 -0.171446732717700 + 29 -0.383445791541260 -0.463299847443336 -0.194855914312318 + 29 0.017654099934395 0.345305631416312 -0.263031052279407 + 29 -0.302089579405646 -0.359104504920236 -0.187982334606794 + 29 0.101759611675706 -0.140406618287361 0.202240286320283 + 29 -0.327616925230450 0.086276390968531 0.092760936420404 + 29 -0.257619904135883 -0.052944005178925 0.032853932548943 + 29 0.372921842350497 0.239094899359220 -0.258264345947944 + 29 -0.463541881543442 0.049877274629946 0.229164671263941 + 29 -0.161954180121863 -0.059154627769704 -0.171162908984880 + 29 0.247204750805694 0.415902812589076 0.000767971732047 + 29 0.442234734611634 -0.336264128742586 -0.329112282168571 + 29 0.389785339035150 -0.692614986258487 -0.335564553648156 + 29 -0.444179674684727 0.412576982795045 0.063886559868547 + 29 -0.057081959751481 -0.295022599650866 0.188189616982606 + 29 0.438358406912692 0.185171345193147 -0.174030826701423 + 29 0.227281851733466 -0.252391647541643 -0.135860503765771 + 29 -0.081208633345574 -0.400594174637302 0.358535111365312 + 29 -0.431168658091868 -0.380074095351454 0.372112232160923 + 29 0.075223292825814 -0.112162720268180 0.148455587393085 + 29 0.227404031413350 0.022575235710927 -0.236274479258149 + 29 -0.082070870391912 0.035299692538853 0.279221717222654 + 29 0.020031989817444 0.517115863822553 -0.357421206010515 + 29 -0.328445883570175 -0.528448442709312 0.472433401925928 + 29 0.392232888065440 0.384567671930084 -0.333890076071543 + 29 0.494970105287402 -0.036972641099235 -0.242324487785706 + 29 0.478023441214147 0.258598373765681 0.189269079789902 + 29 0.169115121800443 0.104593701669434 0.447545095138446 + 29 -0.414097340312154 0.166569352002760 -0.066004883611186 + 29 0.261485293109941 0.053195768863694 0.469388512438574 + 29 0.322051470873969 -0.178885735015202 -0.100747095286936 + 29 -0.435261305931358 0.416747366750853 -0.400404329239322 + 29 -0.484146096784292 -0.401043200385779 0.206084564296360 + 29 0.230040790989253 0.137214782318468 -0.130919587482008 + 29 -0.405525266772195 0.072845582940546 -0.323449086635341 + 29 -0.171635780646493 0.090144350629504 0.422138653713416 + 29 0.121261529000346 0.156509654389821 -0.346027656589227 + 29 -0.304174846239409 0.103615466312097 -0.095063332113522 + 29 0.057284610747090 0.153461807325511 -0.083276076884519 + 29 0.111068103719677 -0.242623576503684 -0.003471944668107 + 29 -0.484331896029449 -0.450718103173192 -0.132966539148627 + 29 -0.229445632223690 0.229891945798426 0.454271127576079 + 29 0.182666780062207 -0.492403006861795 0.261659217196136 + 29 0.321231014028052 -0.180849581165119 0.025100739565213 + 29 -0.407298367820078 -0.230725204801095 -0.519910531671547 + 29 -0.261166521616690 0.135832546173116 -0.261159745395813 + 29 -0.536449595848009 0.144591348175567 0.475434554053993 + 29 0.234966498112187 0.048114349527678 0.108305618078121 + 29 0.446955025647158 0.406418344260802 0.056743241178874 + 29 -0.307321500687619 0.157232650305799 -0.509709056185087 + 29 0.355464639324540 -0.037249313177877 -0.345946548907056 + 29 0.194040799996985 -0.100858164350186 0.227795341818309 + 29 -0.019617678261536 0.376864127358046 0.053567092731159 + 29 -0.502268140095295 0.396069017685983 0.110739492210500 + 29 0.533804656099192 -0.323597164038014 -0.107854879193736 + 29 0.521114193385935 -0.424217751862220 0.012542131192557 + 29 -0.161501226283587 0.214432984316641 0.161372532671854 + 29 0.188738732066289 0.551405329984007 0.474705306752893 + Velocity (bohr/fs) + 29 -0.001182725441733 -0.000633426781585 0.001992441709798 + 29 -0.001510082427844 0.003311179035426 -0.002342511376263 + 29 -0.003266744682855 -0.002207176448946 0.000048823837858 + 29 0.002720698091971 -0.002014744026258 0.002720051610025 + 29 -0.003353613815674 0.000850625866283 -0.003960982961250 + 29 -0.002092592494117 -0.002224644487802 -0.001180789446837 + 29 0.002654166059457 -0.001690840106304 -0.003006901229552 + 29 0.001748783286553 0.000534372647075 -0.003280926467916 + 29 -0.001228701038512 -0.002871014657008 0.000979036659184 + 29 -0.003883381948923 -0.003428770513181 0.003471916648535 + 29 0.003221774184013 0.000300417611226 0.004014693525839 + 29 0.001857439335194 0.002881823614386 0.001302333745356 + 29 0.000559798445462 0.000697285493020 0.002850448612145 + 29 -0.001642866958044 -0.001470052687844 0.002926329708657 + 29 0.003835559333444 0.000531958246300 -0.001996893008786 + 29 -0.003225409455251 -0.003684320341834 0.000371064638069 + 29 -0.000726946880415 0.003402254277919 -0.001723385235264 + 29 -0.001905442915107 -0.002426756067512 -0.001218521362603 + 29 0.001666412564114 -0.000400097553734 0.003489934545274 + 29 -0.001944563260541 -0.000901736825112 0.002052442837124 + 29 -0.001388763478850 -0.001316345835912 0.002154221038795 + 29 0.003793550980325 0.000505188070698 -0.000859824356382 + 29 -0.003826098256461 -0.001730763182030 0.002909241284525 + 29 -0.000909516690540 0.002407142964346 -0.003230895500093 + 29 0.001529510156125 0.003653711306092 0.001732108602436 + 29 0.002904873590669 -0.002676355413273 -0.004237347169218 + 29 0.002682588978329 -0.003038861598584 -0.002702148155144 + 29 -0.003086755937104 0.001376340638721 0.002541182124114 + 29 0.001447698084170 0.000325792413359 0.000203677779509 + 29 0.003600987140543 0.002114230713569 -0.001570841864546 + 29 0.003101041762987 -0.002127886005552 -0.003565573541601 + 29 0.001236109324071 -0.003198163840088 0.000939197490302 + 29 -0.002658436479061 -0.004207586057118 0.003463248977145 + 29 0.000596403182950 -0.001723919959429 0.002371639207205 + 29 0.001884094744059 -0.000571975419375 -0.003871531880974 + 29 -0.000563461599956 0.000693705525598 0.002124367074321 + 29 0.002030909730875 0.002905167396548 -0.001731154346998 + 29 -0.002477599368622 -0.003769402249510 0.002635468430853 + 29 0.002091053424420 0.002319453683990 0.001051597524048 + 29 0.002366028586111 -0.001049067401596 0.003200817280949 + 29 0.002920440797025 0.002620621042272 0.003687261447732 + 29 0.001781810737246 -0.000053447022671 0.003651562353459 + 29 -0.002177941803886 0.000751147324609 0.001910011704008 + 29 0.000999655278179 0.001737299014200 0.003559731016495 + 29 0.002323760020337 -0.002781103905807 0.002582089069981 + 29 -0.001809492367117 0.002302172646522 -0.001637700513787 + 29 -0.002856766407289 -0.002584590651947 0.003072830243896 + 29 0.003382177631395 0.000574805157453 0.001120012660559 + 29 -0.002634608920970 0.000747738227993 -0.003421031537425 + 29 -0.000037815000271 -0.001149131123010 0.002138275770891 + 29 -0.001831248459924 0.001886996241253 -0.003376453929364 + 29 -0.003688959183951 0.000105517657809 -0.001173017981701 + 29 0.001981896121864 0.001927012381040 -0.001462704513300 + 29 -0.000970407288785 0.000260714124660 0.000309583202543 + 29 -0.003811215281496 -0.003190279996506 -0.001473595058859 + 29 0.000719845506943 0.003324604281951 0.002713336815225 + 29 0.002826428828204 -0.002372050122651 0.000601976109426 + 29 0.003621186337889 -0.000794875410278 0.002055634108576 + 29 -0.003957733549137 -0.002569860626298 -0.001800017840791 + 29 -0.002392089665740 0.001835575338992 -0.002483378341444 + 29 -0.002968375610137 0.002636277985393 0.003544030512359 + 29 0.001637781604813 -0.000498928239203 -0.001866530693390 + 29 0.002164223491337 0.002964686913227 0.001006973732117 + 29 -0.001077705224829 0.002498447010320 -0.003272251911388 + 29 0.002940897293372 -0.000393708125153 -0.002707304348193 + 29 0.000564682124450 0.000971141340848 0.002905209349293 + 29 -0.000899792871342 0.002923620115405 -0.000817192300990 + 29 -0.002583424557886 0.002649408965199 0.002226934121512 + 29 0.003246403496953 -0.002316166292022 -0.000999596451409 + 29 0.002698650794462 -0.003602934835756 -0.000372867375673 + 29 -0.000913347816503 0.001927950148083 0.002349086539996 + 29 0.000411251111257 0.002346540121754 0.002682628490056 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459070E+06 + 29 0.1661387032E+03 -0.1678595574E+04 0.1899948614E+02 + 29 0.1661680302E+03 -0.1678475024E+04 0.1900015561E+02 + 29 0.1661688238E+03 -0.1678440634E+04 0.1900021081E+02 + 29 0.1661792588E+03 -0.1678360256E+04 0.1900067433E+02 + 29 0.1661943067E+03 -0.1678362233E+04 0.1900043743E+02 + 29 0.1661882798E+03 -0.1678335389E+04 0.1900090777E+02 + 29 0.1661465414E+03 -0.1678565898E+04 0.1900031300E+02 + 29 0.1661463061E+03 -0.1678622147E+04 0.1899842831E+02 + 29 0.1661647498E+03 -0.1678493885E+04 0.1899962579E+02 + 29 0.1661397690E+03 -0.1678702622E+04 0.1899755968E+02 + 29 0.1661968253E+03 -0.1678276459E+04 0.1900128255E+02 + 29 0.1661543399E+03 -0.1678534330E+04 0.1899984259E+02 + 29 0.1661742794E+03 -0.1678372946E+04 0.1900068427E+02 + 29 0.1661704376E+03 -0.1678349931E+04 0.1900078148E+02 + 29 0.1661667475E+03 -0.1678462385E+04 0.1899971392E+02 + 29 0.1662047552E+03 -0.1678308285E+04 0.1900126369E+02 + 29 0.1661795801E+03 -0.1678403550E+04 0.1900035314E+02 + 29 0.1661299530E+03 -0.1678594009E+04 0.1900050928E+02 + 29 0.1661460795E+03 -0.1678591771E+04 0.1899883012E+02 + 29 0.1661879063E+03 -0.1678364754E+04 0.1900003077E+02 + 29 0.1661714040E+03 -0.1678394369E+04 0.1900008193E+02 + 29 0.1661659879E+03 -0.1678558835E+04 0.1899859515E+02 + 29 0.1661289359E+03 -0.1678699622E+04 0.1899855824E+02 + 29 0.1661540545E+03 -0.1678410826E+04 0.1900073382E+02 + 29 0.1661374467E+03 -0.1678712943E+04 0.1899750451E+02 + 29 0.1661827197E+03 -0.1678329813E+04 0.1900049271E+02 + 29 0.1662030383E+03 -0.1678255301E+04 0.1900117708E+02 + 29 0.1661534068E+03 -0.1678580852E+04 0.1899854769E+02 + 29 0.1661714526E+03 -0.1678322559E+04 0.1900184858E+02 + 29 0.1661311914E+03 -0.1678610414E+04 0.1899850350E+02 + 29 0.1661845481E+03 -0.1678347062E+04 0.1900030955E+02 + 29 0.1661384691E+03 -0.1678611830E+04 0.1899926231E+02 + 29 0.1661608858E+03 -0.1678465209E+04 0.1900032142E+02 + 29 0.1661556106E+03 -0.1678415952E+04 0.1900135664E+02 + 29 0.1661630939E+03 -0.1678425555E+04 0.1899977720E+02 + 29 0.1661780976E+03 -0.1678414158E+04 0.1899965021E+02 + 29 0.1661892806E+03 -0.1678447690E+04 0.1899931220E+02 + 29 0.1662274829E+03 -0.1678255304E+04 0.1900119392E+02 + 29 0.1661803677E+03 -0.1678366301E+04 0.1900023828E+02 + 29 0.1661553302E+03 -0.1678421307E+04 0.1900055462E+02 + 29 0.1661535183E+03 -0.1678495955E+04 0.1900064567E+02 + 29 0.1661892566E+03 -0.1678349039E+04 0.1900037487E+02 + 29 0.1661659480E+03 -0.1678469903E+04 0.1899931371E+02 + 29 0.1661888372E+03 -0.1678316167E+04 0.1900106298E+02 + 29 0.1661662217E+03 -0.1678476087E+04 0.1899957897E+02 + 29 0.1661802379E+03 -0.1678380786E+04 0.1900066133E+02 + 29 0.1661545072E+03 -0.1678477212E+04 0.1900001110E+02 + 29 0.1661497130E+03 -0.1678560019E+04 0.1899921754E+02 + 29 0.1662110634E+03 -0.1678197811E+04 0.1900096215E+02 + 29 0.1661664684E+03 -0.1678474148E+04 0.1899969838E+02 + 29 0.1661773373E+03 -0.1678440743E+04 0.1899880177E+02 + 29 0.1661886445E+03 -0.1678298019E+04 0.1900115457E+02 + 29 0.1661569348E+03 -0.1678411983E+04 0.1900019047E+02 + 29 0.1661260423E+03 -0.1678616361E+04 0.1899915966E+02 + 29 0.1661449701E+03 -0.1678487990E+04 0.1899999165E+02 + 29 0.1661759075E+03 -0.1678351009E+04 0.1900080979E+02 + 29 0.1661921004E+03 -0.1678273409E+04 0.1900096178E+02 + 29 0.1661465503E+03 -0.1678473909E+04 0.1899962191E+02 + 29 0.1661462512E+03 -0.1678615761E+04 0.1899906153E+02 + 29 0.1661348250E+03 -0.1678513482E+04 0.1900032518E+02 + 29 0.1661746686E+03 -0.1678434047E+04 0.1899968007E+02 + 29 0.1661549766E+03 -0.1678488654E+04 0.1899946963E+02 + 29 0.1661738531E+03 -0.1678390105E+04 0.1900113644E+02 + 29 0.1661792913E+03 -0.1678468939E+04 0.1899928173E+02 + 29 0.1661507926E+03 -0.1678515104E+04 0.1899960737E+02 + 29 0.1661844041E+03 -0.1678363702E+04 0.1900005428E+02 + 29 0.1661686896E+03 -0.1678317747E+04 0.1900177776E+02 + 29 0.1661678663E+03 -0.1678445413E+04 0.1899945253E+02 + 29 0.1661327722E+03 -0.1678676364E+04 0.1899838380E+02 + 29 0.1661826202E+03 -0.1678321596E+04 0.1900131309E+02 + 29 0.1661821344E+03 -0.1678443934E+04 0.1899933841E+02 + 29 0.1661627922E+03 -0.1678490292E+04 0.1899974547E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1600000000E+02, Etot,Ep,Ek (eV) = -0.3576808370E+06 -0.3576818317E+06 0.9946583246E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1600000000E+02 0.10688E+03 0.30000E+03 0.32532E+03 0.10000E+03 0.52051E+04 + TOTAL MOMENTUM + 0.41410E+00 -0.38774E+00 0.17408E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1665951216E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733437E+03 -0.442610E+00 -0.205446E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.442607E+00 0.733453E+03 -0.274682E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.205446E+00 -0.274676E+00 0.733621E+03 + Pressure Internal(Hartree/bohr^3) + -0.4672652201E-02 0.2819811871E-05 0.1308876108E-05 + 0.2819811871E-05 -0.4672751648E-02 0.1749951151E-05 + 0.1308876108E-05 0.1749951151E-05 -0.4673823350E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998371238630807 0.999117131524059 0.004480237854006 1 1 1 + 29 0.165129052253715 0.171084728970175 0.995666675820756 1 1 1 + 29 0.162351179199783 0.997489327080124 0.250587649388500 1 1 1 + 29 0.003471620035614 0.163651502046491 0.255234613300029 1 1 1 + 29 0.996182858503882 0.001346077656345 0.492323086001591 1 1 1 + 29 0.163737851281442 0.163968475501568 0.497406702807808 1 1 1 + 29 0.170142478515459 0.997998363036871 0.744180935487343 1 1 1 + 29 0.002367531342025 0.167761354600631 0.743772141898805 1 1 1 + 29 0.998344767886992 0.330125619098188 0.001197956429196 1 1 1 + 29 0.161862604370509 0.495775003524187 0.006443683897481 1 1 1 + 29 0.171209140634273 0.333673520364915 0.256907482873515 1 1 1 + 29 0.002426634458046 0.503673745780057 0.252174670089164 1 1 1 + 29 0.000811174844535 0.334332577027912 0.506082557282996 1 1 1 + 29 0.164557059703349 0.497892112748109 0.504809830887455 1 1 1 + 29 0.171073500193313 0.334071418849976 0.746323167923015 1 1 1 + 29 0.995878749810591 0.495245367414135 0.750157856104265 1 1 1 + 29 0.999219635821890 0.670927712988043 0.996554603227654 1 1 1 + 29 0.164092761373159 0.830111313651266 0.997548034156697 1 1 1 + 29 0.168655789700483 0.666006982712315 0.256214884238424 1 1 1 + 29 0.997362165876909 0.832483198949325 0.253584994564511 1 1 1 + 29 0.998073283063622 0.665131507658608 0.503627606536390 1 1 1 + 29 0.171409257547999 0.834263669538854 0.497990753126702 1 1 1 + 29 0.161733912280879 0.664833891500423 0.755318026461774 1 1 1 + 29 0.998756612662297 0.835879068776051 0.744300526960148 1 1 1 + 29 0.335404565583513 0.004669484797800 0.002852440481983 1 1 1 + 29 0.503885341248558 0.163213658965116 0.992230256429534 1 1 1 + 29 0.503562099734648 0.995583131247647 0.244779431569896 1 1 1 + 29 0.329234328024340 0.168824997875950 0.254350734433736 1 1 1 + 29 0.334831807565839 0.999895215089288 0.500784436058195 1 1 1 + 29 0.504640957938129 0.169274811900852 0.497021951994228 1 1 1 + 29 0.503758091977988 0.997285448143219 0.743824566132012 1 1 1 + 29 0.334556183644752 0.162522613589973 0.752410254647623 1 1 1 + 29 0.329743745941917 0.328131925520131 0.006582839138595 1 1 1 + 29 0.500766649511782 0.497947752099801 0.004241628277265 1 1 1 + 29 0.502418629912908 0.332740971992923 0.243101595187631 1 1 1 + 29 0.332585990106218 0.500816410968387 0.254136593941911 1 1 1 + 29 0.335598724933271 0.337337057863631 0.496310697410288 1 1 1 + 29 0.496768578662830 0.495044311549483 0.505449588902924 1 1 1 + 29 0.502918270831629 0.336475762290733 0.750954644636777 1 1 1 + 29 0.336701699416395 0.498787538103933 0.754692301411383 1 1 1 + 29 0.337295053951642 0.669956699032502 0.006521333705424 1 1 1 + 29 0.502217451432722 0.833430826518048 0.007049138069242 1 1 1 + 29 0.496957897000604 0.667750163898257 0.252999034183476 1 1 1 + 29 0.334848147448995 0.835316273918980 0.256941611879508 1 1 1 + 29 0.336388157579013 0.663344247923402 0.504008114067627 1 1 1 + 29 0.497322348397861 0.836525297796781 0.496349116138625 1 1 1 + 29 0.496093815631144 0.663185151209838 0.755572234199484 1 1 1 + 29 0.337407009058343 0.834186490725604 0.751536996446227 1 1 1 + 29 0.663150825134051 0.000933563242311 0.993616221709352 1 1 1 + 29 0.833018541776306 0.165547289760206 0.004513325499446 1 1 1 + 29 0.831521103264742 0.002317515566261 0.243650810109655 1 1 1 + 29 0.662154226414823 0.166936818451358 0.247831407628416 1 1 1 + 29 0.668917304192896 0.002354699918903 0.497391889784374 1 1 1 + 29 0.832450552393308 0.166573361035276 0.500502062555221 1 1 1 + 29 0.828397755608555 0.995786804496841 0.747254506587848 1 1 1 + 29 0.667100768487036 0.170662897884366 0.755497124346248 1 1 1 + 29 0.670040075133599 0.329968932028738 0.001611586705753 1 1 1 + 29 0.837813431310191 0.498845260184432 0.003469699110489 1 1 1 + 29 0.828344344321402 0.330156962166448 0.245821476358332 1 1 1 + 29 0.663642483302997 0.502224135405316 0.245306034878366 1 1 1 + 29 0.662577973281228 0.336453269033513 0.506941984948079 1 1 1 + 29 0.835494662818895 0.499522000585138 0.497185115926759 1 1 1 + 29 0.836390335774700 0.337208766202267 0.751786606326365 1 1 1 + 29 0.664997405668317 0.502999354808585 0.743409631671558 1 1 1 + 29 0.670443133928118 0.666167412709643 0.994717388486269 1 1 1 + 29 0.834250239078519 0.834245050957406 0.005298180571541 1 1 1 + 29 0.832316161186899 0.670448483954880 0.248780414791222 1 1 1 + 29 0.663065136837121 0.836849483413980 0.253930194277635 1 1 1 + 29 0.671083361516129 0.663607912825770 0.498072136946090 1 1 1 + 29 0.837099880302890 0.828721486586779 0.499434049820431 1 1 1 + 29 0.832087142788874 0.669117311861364 0.754229435240318 1 1 1 + 29 0.667422170230149 0.836765177336686 0.755538890861448 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001628761369194 -0.000882868475941 0.004480237854006 1 1 1 + 29 0.165129052253715 0.171084728970175 -0.004333324179244 1 1 1 + 29 0.162351179199783 -0.002510672919876 0.250587649388500 1 1 1 + 29 0.003471620035613 0.163651502046491 0.255234613300030 1 1 1 + 29 -0.003817141496118 0.001346077656345 0.492323086001591 1 1 1 + 29 0.163737851281442 0.163968475501569 0.497406702807808 1 1 1 + 29 0.170142478515459 -0.002001636963128 0.744180935487344 1 1 1 + 29 0.002367531342025 0.167761354600631 0.743772141898805 1 1 1 + 29 -0.001655232113008 0.330125619098188 0.001197956429196 1 1 1 + 29 0.161862604370509 0.495775003524187 0.006443683897481 1 1 1 + 29 0.171209140634273 0.333673520364915 0.256907482873516 1 1 1 + 29 0.002426634458046 0.503673745780057 0.252174670089164 1 1 1 + 29 0.000811174844535 0.334332577027912 0.506082557282996 1 1 1 + 29 0.164557059703349 0.497892112748109 0.504809830887455 1 1 1 + 29 0.171073500193313 0.334071418849977 0.746323167923015 1 1 1 + 29 -0.004121250189409 0.495245367414135 0.750157856104265 1 1 1 + 29 -0.000780364178110 0.670927712988043 -0.003445396772345 1 1 1 + 29 0.164092761373160 0.830111313651267 -0.002451965843303 1 1 1 + 29 0.168655789700483 0.666006982712315 0.256214884238425 1 1 1 + 29 -0.002637834123091 0.832483198949325 0.253584994564511 1 1 1 + 29 -0.001926716936378 0.665131507658608 0.503627606536390 1 1 1 + 29 0.171409257547999 0.834263669538854 0.497990753126702 1 1 1 + 29 0.161733912280879 0.664833891500422 0.755318026461774 1 1 1 + 29 -0.001243387337703 0.835879068776051 0.744300526960148 1 1 1 + 29 0.335404565583513 0.004669484797800 0.002852440481983 1 1 1 + 29 0.503885341248558 0.163213658965115 -0.007769743570465 1 1 1 + 29 0.503562099734648 -0.004416868752354 0.244779431569896 1 1 1 + 29 0.329234328024340 0.168824997875950 0.254350734433736 1 1 1 + 29 0.334831807565839 -0.000104784910712 0.500784436058195 1 1 1 + 29 0.504640957938129 0.169274811900851 0.497021951994228 1 1 1 + 29 0.503758091977988 -0.002714551856781 0.743824566132012 1 1 1 + 29 0.334556183644752 0.162522613589974 0.752410254647624 1 1 1 + 29 0.329743745941917 0.328131925520131 0.006582839138595 1 1 1 + 29 0.500766649511783 0.497947752099801 0.004241628277265 1 1 1 + 29 0.502418629912908 0.332740971992923 0.243101595187632 1 1 1 + 29 0.332585990106218 0.500816410968388 0.254136593941911 1 1 1 + 29 0.335598724933271 0.337337057863630 0.496310697410288 1 1 1 + 29 0.496768578662831 0.495044311549483 0.505449588902923 1 1 1 + 29 0.502918270831629 0.336475762290733 0.750954644636777 1 1 1 + 29 0.336701699416395 0.498787538103932 0.754692301411382 1 1 1 + 29 0.337295053951642 0.669956699032502 0.006521333705424 1 1 1 + 29 0.502217451432721 0.833430826518047 0.007049138069242 1 1 1 + 29 0.496957897000605 0.667750163898258 0.252999034183476 1 1 1 + 29 0.334848147448995 0.835316273918980 0.256941611879508 1 1 1 + 29 0.336388157579013 0.663344247923402 0.504008114067628 1 1 1 + 29 0.497322348397861 0.836525297796781 0.496349116138625 1 1 1 + 29 0.496093815631145 0.663185151209838 0.755572234199484 1 1 1 + 29 0.337407009058343 0.834186490725604 0.751536996446227 1 1 1 + 29 0.663150825134050 0.000933563242311 -0.006383778290647 1 1 1 + 29 0.833018541776306 0.165547289760205 0.004513325499446 1 1 1 + 29 0.831521103264742 0.002317515566261 0.243650810109655 1 1 1 + 29 0.662154226414822 0.166936818451358 0.247831407628416 1 1 1 + 29 0.668917304192896 0.002354699918903 0.497391889784374 1 1 1 + 29 0.832450552393308 0.166573361035276 0.500502062555222 1 1 1 + 29 0.828397755608555 -0.004213195503159 0.747254506587848 1 1 1 + 29 0.667100768487036 0.170662897884366 0.755497124346248 1 1 1 + 29 0.670040075133599 0.329968932028738 0.001611586705753 1 1 1 + 29 0.837813431310191 0.498845260184432 0.003469699110489 1 1 1 + 29 0.828344344321402 0.330156962166448 0.245821476358332 1 1 1 + 29 0.663642483302997 0.502224135405315 0.245306034878366 1 1 1 + 29 0.662577973281229 0.336453269033514 0.506941984948079 1 1 1 + 29 0.835494662818895 0.499522000585137 0.497185115926759 1 1 1 + 29 0.836390335774700 0.337208766202268 0.751786606326365 1 1 1 + 29 0.664997405668317 0.502999354808584 0.743409631671558 1 1 1 + 29 0.670443133928118 0.666167412709643 -0.005282611513732 1 1 1 + 29 0.834250239078519 0.834245050957406 0.005298180571541 1 1 1 + 29 0.832316161186900 0.670448483954880 0.248780414791222 1 1 1 + 29 0.663065136837121 0.836849483413980 0.253930194277635 1 1 1 + 29 0.671083361516129 0.663607912825770 0.498072136946090 1 1 1 + 29 0.837099880302890 0.828721486586779 0.499434049820431 1 1 1 + 29 0.832087142788874 0.669117311861364 0.754229435240318 1 1 1 + 29 0.667422170230148 0.836765177336686 0.755538890861448 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.215452971127776 -0.117473764729079 0.515588963918878 + 29 0.075819870778289 0.524321969499205 -0.211191242654381 + 29 -0.490075869683693 -0.053867046194115 0.216801773413533 + 29 0.330661142024381 -0.532711872037913 0.348650253242014 + 29 -0.081876252251005 0.273447643138639 -0.511880728056478 + 29 -0.413115303745199 -0.160454486590960 -0.290301897396483 + 29 0.369169977225423 -0.096902843722128 -0.387866584175365 + 29 0.289078278270654 0.327141232045007 -0.366341660304615 + 29 -0.191985526210399 -0.044774038379314 -0.176849480386002 + 29 -0.350498657669423 -0.290137352896385 0.318819760794509 + 29 0.670670358811675 0.002731454544886 0.137212180748962 + 29 0.248459962317387 0.322916985269094 0.010657509271015 + 29 0.120667615453732 0.158321664362305 0.603570350991867 + 29 -0.205305503196790 -0.332016754153135 0.000136158602017 + 29 0.138108438721140 0.108086325790730 -0.178365453016330 + 29 -0.398001649040021 -0.479869295845142 -0.199942124643086 + 29 0.019897902388177 0.356550987715428 -0.271058665198722 + 29 -0.310449665425383 -0.371176960394205 -0.193812555616239 + 29 0.104612337325676 -0.144369378349591 0.209155001085908 + 29 -0.340201304372632 0.088318262363396 0.098244137396915 + 29 -0.266871696642104 -0.053755799407003 0.034250144442846 + 29 0.385582358790533 0.246358494886154 -0.268392382168226 + 29 -0.478866590562320 0.052681758870044 0.238603072839217 + 29 -0.168644796998204 -0.059191832182198 -0.180027038196928 + 29 0.255527950048842 0.428891059995760 0.001220048112435 + 29 0.457073937768473 -0.348671539394626 -0.338552397578446 + 29 0.402831359843703 -0.715261012431054 -0.348603039605646 + 29 -0.456817938750482 0.425548473714126 0.066786555199655 + 29 -0.057629910650501 -0.303156806150984 0.193665599718956 + 29 0.453787252274553 0.192200699533403 -0.182915798622152 + 29 0.235964721405491 -0.262956682270928 -0.144065065904086 + 29 -0.082013209957283 -0.414334643629810 0.368523331817229 + 29 -0.444603951010555 -0.394674605631034 0.384357540665620 + 29 0.078669712986468 -0.118796783390132 0.155080218375643 + 29 0.235714221151397 0.024280842016050 -0.248192705865476 + 29 -0.084446589122558 0.035962250559829 0.288792556538811 + 29 0.019893127163694 0.534153402117094 -0.369426693545577 + 29 -0.340004934921055 -0.546987011841221 0.488552286948576 + 29 0.403962620718980 0.398238540000196 -0.344507095344506 + 29 0.510567691547310 -0.037237773105838 -0.248666566578270 + 29 0.493137541427445 0.265418850175764 0.195645313121575 + 29 0.176008318386162 0.108324955980112 0.463805863764160 + 29 -0.427257618942912 0.171927776950372 -0.068092567915092 + 29 0.268868416400869 0.056954861086440 0.486644945686166 + 29 0.333010094384795 -0.187337180004614 -0.103027338417357 + 29 -0.447576732896356 0.430292053464280 -0.412345178193863 + 29 -0.498169340133058 -0.411808528970823 0.209977099584677 + 29 0.237956618503335 0.139077123106749 -0.134363222792850 + 29 -0.420905712267912 0.076195790620549 -0.335539575925369 + 29 -0.176865880105589 0.091370756616775 0.435898529970347 + 29 0.122648947887972 0.161107452357460 -0.359432531693024 + 29 -0.317180158557777 0.107656881366985 -0.095400361640968 + 29 0.062427076180063 0.157995302351894 -0.086822913947422 + 29 0.112229794304015 -0.248961113871680 -0.002498205050269 + 29 -0.500920542519466 -0.465629497376503 -0.136748669767958 + 29 -0.237469048582738 0.239313818079154 0.471900445607992 + 29 0.191086061784903 -0.510151288550334 0.268603298516003 + 29 0.332586748952464 -0.187682416688492 0.024009460362688 + 29 -0.419185033581105 -0.238128691287714 -0.536155335200317 + 29 -0.272598104346074 0.141780405356845 -0.270528806462559 + 29 -0.556531728267725 0.149762252174544 0.492683169786869 + 29 0.243352380174258 0.049038927629656 0.109894195935374 + 29 0.462675074397618 0.420970660740068 0.058803760775248 + 29 -0.317048306907342 0.162497868236254 -0.526546619919799 + 29 0.368523635555526 -0.037118710878185 -0.358084816739609 + 29 0.200032828410416 -0.103482535479104 0.237766772980603 + 29 -0.020356521035928 0.391574182126999 0.054730275771705 + 29 -0.521552382537346 0.411020385504438 0.115542023328978 + 29 0.548117379766968 -0.332550859831147 -0.108625603748718 + 29 0.539920606842679 -0.437954584849033 0.010605771677134 + 29 -0.168072776127531 0.222497566631724 0.168536714517395 + 29 0.192762032438573 0.570566824219617 0.489968571282550 + Velocity (bohr/fs) + 29 -0.001093824003034 -0.000585019198250 0.001799892386731 + 29 -0.001494747153600 0.003084659564322 -0.002226835621683 + 29 -0.003050816469625 -0.002138494968515 -0.000013117008337 + 29 0.002562764641258 -0.001817256329831 0.002557068008271 + 29 -0.003249143131447 0.000753736987386 -0.003722221138148 + 29 -0.001926409063145 -0.002125579777897 -0.001071114730362 + 29 0.002486634921916 -0.001622944460637 -0.002825824244541 + 29 0.001625522114435 0.000429862621529 -0.003099111135789 + 29 -0.001144928696089 -0.002789062789649 0.001004882945686 + 29 -0.003691090359748 -0.003264065711545 0.003298424849403 + 29 0.002956370130708 0.000292044582262 0.003879024810282 + 29 0.001742858844568 0.002721380336979 0.001267623780819 + 29 0.000512144615618 0.000636385353893 0.002612502393256 + 29 -0.001545666367260 -0.001341807780135 0.002855286768974 + 29 0.003704171548889 0.000489073071160 -0.001898787975310 + 29 -0.003036276866768 -0.003461115802237 0.000417997776290 + 29 -0.000714602133429 0.003220103560526 -0.001605811239434 + 29 -0.001772326562050 -0.002264284021994 -0.001134800110040 + 29 0.001596667443129 -0.000350015609268 0.003346817276145 + 29 -0.001802662024680 -0.000904565984666 0.001975494012318 + 29 -0.001280681879826 -0.001269233791295 0.002092358048370 + 29 0.003593862653369 0.000424112080347 -0.000764290461682 + 29 -0.003599555960645 -0.001703236004748 0.002772247190190 + 29 -0.000840560532100 0.002365415462778 -0.003102605854752 + 29 0.001421091740093 0.003445192426385 0.001689732276941 + 29 0.002706827485543 -0.002514243902659 -0.004039747296093 + 29 0.002505065376773 -0.002765484879564 -0.002539518668111 + 29 -0.002884050277451 0.001224112627664 0.002460905978911 + 29 0.001428772403597 0.000402649070587 0.000144611221365 + 29 0.003387038875724 0.002009368285150 -0.001482079846555 + 29 0.002960027178259 -0.002003137663789 -0.003439249997309 + 29 0.001229200634136 -0.003004948393847 0.000813333616457 + 29 -0.002469714954224 -0.003995533462396 0.003271876137150 + 29 0.000560099310380 -0.001649292706238 0.002270985208865 + 29 0.001772673209177 -0.000564715444870 -0.003708785060480 + 29 -0.000526169147719 0.000666747470078 0.001992240412312 + 29 0.001975895327770 0.002685578233785 -0.001586073773937 + 29 -0.002322654367926 -0.003525385170520 0.002435228654695 + 29 0.001927398429768 0.002152145526911 0.001122183791566 + 29 0.002166022930886 -0.001013055302847 0.003192612847455 + 29 0.002711833430975 0.002482669444305 0.003543101523241 + 29 0.001689597233247 -0.000082323045166 0.003433663201218 + 29 -0.002005775187954 0.000684920609587 0.001882597975645 + 29 0.000900199203722 0.001679467699379 0.003337731173971 + 29 0.002174451232016 -0.002661614845769 0.002548216826698 + 29 -0.001640400997441 0.002126181305461 -0.001482717092247 + 29 -0.002648125674762 -0.002406580938676 0.002939188334448 + 29 0.003233657449613 0.000521679748990 0.001130389532621 + 29 -0.002453459181521 0.000708444109642 -0.003244499749862 + 29 0.000012493796838 -0.001146928750311 0.001964708927365 + 29 -0.001821311622730 0.001796124674558 -0.003194419525846 + 29 -0.003511249540074 0.000073011710677 -0.001117518110750 + 29 0.001916765487068 0.001836041319105 -0.001403050627228 + 29 -0.000978469827612 0.000324045700864 0.000302905646462 + 29 -0.003578962814860 -0.002982883036164 -0.001399558854085 + 29 0.000768522795394 0.003177312028456 0.002516138512765 + 29 0.002704771114587 -0.002172320952029 0.000512197560020 + 29 0.003440523108765 -0.000723329439226 0.001998717127385 + 29 -0.003744421134010 -0.002440960403093 -0.001606606807284 + 29 -0.002258310547495 0.001751622834391 -0.002347674901532 + 29 -0.002741338879351 0.002530493907034 0.003320699644381 + 29 0.001530191857985 -0.000500571634008 -0.001852092683799 + 29 0.001982714283947 0.002775379679025 0.000966126376983 + 29 -0.000963028341109 0.002392416143067 -0.003045869406492 + 29 0.002766822200315 -0.000373600563682 -0.002541734450799 + 29 0.000495110657161 0.000976499418495 0.002768625823781 + 29 -0.000872260488370 0.002743665424028 -0.000812680426188 + 29 -0.002375544600030 0.002470640643595 0.002140745329201 + 29 0.003014177318179 -0.002166888076982 -0.000944624048524 + 29 0.002482696527484 -0.003393187068569 -0.000367086293689 + 29 -0.000844443811930 0.001819174148685 0.002245242973127 + 29 0.000347190233746 0.002130506960376 0.002480719914524 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459074E+06 + 29 0.1661387364E+03 -0.1678610891E+04 0.1899956260E+02 + 29 0.1661689301E+03 -0.1678474851E+04 0.1900012620E+02 + 29 0.1661696434E+03 -0.1678441429E+04 0.1900022958E+02 + 29 0.1661809344E+03 -0.1678361381E+04 0.1900072312E+02 + 29 0.1661958332E+03 -0.1678340031E+04 0.1900031066E+02 + 29 0.1661900149E+03 -0.1678326476E+04 0.1900094011E+02 + 29 0.1661464811E+03 -0.1678560850E+04 0.1900028007E+02 + 29 0.1661465364E+03 -0.1678625412E+04 0.1899835852E+02 + 29 0.1661656522E+03 -0.1678505153E+04 0.1899968854E+02 + 29 0.1661392322E+03 -0.1678686457E+04 0.1899719871E+02 + 29 0.1661989677E+03 -0.1678271821E+04 0.1900129024E+02 + 29 0.1661552372E+03 -0.1678549224E+04 0.1899994571E+02 + 29 0.1661756465E+03 -0.1678373994E+04 0.1900074628E+02 + 29 0.1661712575E+03 -0.1678347953E+04 0.1900084631E+02 + 29 0.1661673369E+03 -0.1678464883E+04 0.1899969265E+02 + 29 0.1662069151E+03 -0.1678285395E+04 0.1900119219E+02 + 29 0.1661813407E+03 -0.1678415071E+04 0.1900047765E+02 + 29 0.1661292911E+03 -0.1678593113E+04 0.1900052146E+02 + 29 0.1661461557E+03 -0.1678609779E+04 0.1899889175E+02 + 29 0.1661895709E+03 -0.1678371957E+04 0.1900014167E+02 + 29 0.1661726563E+03 -0.1678410365E+04 0.1900024759E+02 + 29 0.1661668578E+03 -0.1678560694E+04 0.1899855029E+02 + 29 0.1661285420E+03 -0.1678700802E+04 0.1899842433E+02 + 29 0.1661545262E+03 -0.1678433590E+04 0.1900093881E+02 + 29 0.1661371427E+03 -0.1678718475E+04 0.1899735404E+02 + 29 0.1661844856E+03 -0.1678321776E+04 0.1900042860E+02 + 29 0.1662056354E+03 -0.1678234624E+04 0.1900108968E+02 + 29 0.1661544005E+03 -0.1678590529E+04 0.1899850966E+02 + 29 0.1661724851E+03 -0.1678322500E+04 0.1900199934E+02 + 29 0.1661307802E+03 -0.1678613442E+04 0.1899840917E+02 + 29 0.1661858982E+03 -0.1678342704E+04 0.1900029248E+02 + 29 0.1661382818E+03 -0.1678615125E+04 0.1899923985E+02 + 29 0.1661611613E+03 -0.1678442487E+04 0.1900009410E+02 + 29 0.1661562263E+03 -0.1678420422E+04 0.1900147851E+02 + 29 0.1661636261E+03 -0.1678426562E+04 0.1899974612E+02 + 29 0.1661794063E+03 -0.1678431330E+04 0.1899977141E+02 + 29 0.1661911476E+03 -0.1678433245E+04 0.1899918093E+02 + 29 0.1662307278E+03 -0.1678228418E+04 0.1900106116E+02 + 29 0.1661819842E+03 -0.1678368788E+04 0.1900026298E+02 + 29 0.1661561473E+03 -0.1678435317E+04 0.1900064743E+02 + 29 0.1661539846E+03 -0.1678497209E+04 0.1900063476E+02 + 29 0.1661909206E+03 -0.1678350584E+04 0.1900039865E+02 + 29 0.1661669305E+03 -0.1678481962E+04 0.1899937673E+02 + 29 0.1661906549E+03 -0.1678313082E+04 0.1900112203E+02 + 29 0.1661667835E+03 -0.1678480643E+04 0.1899958302E+02 + 29 0.1661820833E+03 -0.1678382628E+04 0.1900071231E+02 + 29 0.1661548068E+03 -0.1678460538E+04 0.1899985068E+02 + 29 0.1661497609E+03 -0.1678578277E+04 0.1899928320E+02 + 29 0.1662137440E+03 -0.1678188065E+04 0.1900098002E+02 + 29 0.1661676330E+03 -0.1678481015E+04 0.1899975697E+02 + 29 0.1661786412E+03 -0.1678441875E+04 0.1899878312E+02 + 29 0.1661904244E+03 -0.1678296058E+04 0.1900122249E+02 + 29 0.1661574413E+03 -0.1678413453E+04 0.1900024381E+02 + 29 0.1661253677E+03 -0.1678632353E+04 0.1899926687E+02 + 29 0.1661448005E+03 -0.1678463339E+04 0.1899979877E+02 + 29 0.1661771638E+03 -0.1678347407E+04 0.1900084301E+02 + 29 0.1661943490E+03 -0.1678269766E+04 0.1900101338E+02 + 29 0.1661465510E+03 -0.1678479819E+04 0.1899964775E+02 + 29 0.1661464124E+03 -0.1678602748E+04 0.1899888105E+02 + 29 0.1661345675E+03 -0.1678523780E+04 0.1900041768E+02 + 29 0.1661756088E+03 -0.1678405841E+04 0.1899944805E+02 + 29 0.1661551085E+03 -0.1678492996E+04 0.1899950634E+02 + 29 0.1661749260E+03 -0.1678376392E+04 0.1900112674E+02 + 29 0.1661805624E+03 -0.1678460956E+04 0.1899919644E+02 + 29 0.1661511847E+03 -0.1678520113E+04 0.1899963099E+02 + 29 0.1661858623E+03 -0.1678368972E+04 0.1900014808E+02 + 29 0.1661696006E+03 -0.1678315305E+04 0.1900189998E+02 + 29 0.1661690462E+03 -0.1678446580E+04 0.1899944231E+02 + 29 0.1661329757E+03 -0.1678689534E+04 0.1899835443E+02 + 29 0.1661842530E+03 -0.1678309966E+04 0.1900131501E+02 + 29 0.1661835289E+03 -0.1678453424E+04 0.1899940322E+02 + 29 0.1661642448E+03 -0.1678498756E+04 0.1899977843E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1700000000E+02, Etot,Ep,Ek (eV) = -0.3576808681E+06 -0.3576817664E+06 0.8982823860E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1700000000E+02 0.96520E+02 0.30000E+03 0.31186E+03 0.10000E+03 0.53016E+04 + TOTAL MOMENTUM + 0.40697E+00 -0.38101E+00 0.17125E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8291724397E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733327E+03 -0.462800E+00 -0.202918E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.462823E+00 0.733330E+03 -0.275295E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.202883E+00 -0.275283E+00 0.733520E+03 + Pressure Internal(Hartree/bohr^3) + -0.4671946047E-02 0.2948522823E-05 0.1292655979E-05 + 0.2948522823E-05 -0.4671969338E-02 0.1753838857E-05 + 0.1292655979E-05 0.1753838857E-05 -0.4673177991E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998319907671776 0.999089693412458 0.004605247577826 1 1 1 + 29 0.165056319462538 0.171230067740605 0.995507540441781 1 1 1 + 29 0.162207235885004 0.997386404670626 0.250584426410369 1 1 1 + 29 0.003593102284536 0.163567443132108 0.255416235348499 1 1 1 + 29 0.996026482569323 0.001380575621298 0.492058751834845 1 1 1 + 29 0.163647684045351 0.163866921801783 0.497332136390584 1 1 1 + 29 0.170260014254255 0.997920644755551 0.743980251326497 1 1 1 + 29 0.002444031185818 0.167779832771354 0.743551430646340 1 1 1 + 29 0.998290804349572 0.329991207819504 0.001272620692701 1 1 1 + 29 0.161686757586833 0.495619362121141 0.006679334896129 1 1 1 + 29 0.171347259749472 0.333687608332348 0.257187105871727 1 1 1 + 29 0.002509086035640 0.503802943991464 0.252266406194193 1 1 1 + 29 0.000835070469837 0.334362210902793 0.506265523795640 1 1 1 + 29 0.164483831831882 0.497829617631708 0.505016714079541 1 1 1 + 29 0.171251463070268 0.334094287936699 0.746187457702591 1 1 1 + 29 0.995734865395491 0.495081533487501 0.750190238674926 1 1 1 + 29 0.999184978303797 0.671080766715142 0.996441092761175 1 1 1 + 29 0.164009319566446 0.830004532477246 0.997467841885672 1 1 1 + 29 0.168732184809662 0.665991084272120 0.256455191121757 1 1 1 + 29 0.997277466640869 0.832438887199016 0.253727102499230 1 1 1 + 29 0.998013285357627 0.665070573661649 0.503778852850876 1 1 1 + 29 0.171580162630053 0.834282434454239 0.497938188519150 1 1 1 + 29 0.161563384070391 0.664751249460779 0.755516393219237 1 1 1 + 29 0.998717188355656 0.835993742528786 0.744077609501686 1 1 1 + 29 0.335471424983432 0.004832905797672 0.002974860095651 1 1 1 + 29 0.504012898984201 0.163094646343427 0.991941098504274 1 1 1 + 29 0.503680290515971 0.995454544346956 0.244599080593567 1 1 1 + 29 0.329098207848846 0.168881154178644 0.254528343456512 1 1 1 + 29 0.334901226368412 0.999916783337924 0.500792884063399 1 1 1 + 29 0.504801395884073 0.169370530220356 0.496916482761911 1 1 1 + 29 0.503899425530675 0.997190525243531 0.743576879593141 1 1 1 + 29 0.334616132635205 0.162380356617101 0.752465323165374 1 1 1 + 29 0.329627554656494 0.327941681485323 0.006815879524303 1 1 1 + 29 0.500793155050028 0.497868914078773 0.004404550756968 1 1 1 + 29 0.502502610726302 0.332713524041454 0.242835470519574 1 1 1 + 29 0.332561163915731 0.500848366534091 0.254277917895474 1 1 1 + 29 0.335694030469920 0.337463050523256 0.496199648170153 1 1 1 + 29 0.496658760106274 0.494877842154148 0.505620916392072 1 1 1 + 29 0.503008549818809 0.336576937565311 0.751039565554388 1 1 1 + 29 0.336802760059112 0.498738863239633 0.754926234137584 1 1 1 + 29 0.337422601479094 0.670074768248914 0.006776004306462 1 1 1 + 29 0.502297836539607 0.833426092957537 0.007293068215053 1 1 1 + 29 0.496863994855420 0.667782047160875 0.253136154756541 1 1 1 + 29 0.334889752192210 0.835397001686980 0.257178351704256 1 1 1 + 29 0.336490866144384 0.663216989200387 0.504193829371189 1 1 1 + 29 0.497246237447787 0.836624994889134 0.496246005662066 1 1 1 + 29 0.495969380635257 0.663071780399665 0.755782997022816 1 1 1 + 29 0.337561546253291 0.834210718292055 0.751620309151043 1 1 1 + 29 0.663035253468200 0.000967251783796 0.993384653205480 1 1 1 + 29 0.833020381246708 0.165491249476615 0.004651112616137 1 1 1 + 29 0.831432268705556 0.002403150552855 0.243423120704032 1 1 1 + 29 0.661986833909967 0.166939592920625 0.247751435975861 1 1 1 + 29 0.669009456261263 0.002442284805528 0.497291139481018 1 1 1 + 29 0.832402503660689 0.166590753663420 0.500524036281524 1 1 1 + 29 0.828228376255012 0.995645971834958 0.747154532619395 1 1 1 + 29 0.667139551032073 0.170814703859982 0.755674488843856 1 1 1 + 29 0.670169392299058 0.329867564253639 0.001645883285998 1 1 1 + 29 0.837977299749643 0.498811631699818 0.003614267859155 1 1 1 + 29 0.828166401413903 0.330040716975089 0.245710687048377 1 1 1 + 29 0.663535301791138 0.502307755814841 0.245138765874731 1 1 1 + 29 0.662449443516822 0.336574456609686 0.507177427430647 1 1 1 + 29 0.835566877325508 0.499497478052602 0.497049767492350 1 1 1 + 29 0.836482876473123 0.337339887609370 0.751855992248973 1 1 1 + 29 0.664953102685714 0.503113783614895 0.743194457441500 1 1 1 + 29 0.670574208478239 0.666149625527853 0.994536976351710 1 1 1 + 29 0.834272757272119 0.834292943383373 0.005496293703069 1 1 1 + 29 0.832274169371162 0.670578278848927 0.248720956965451 1 1 1 + 29 0.662954032126363 0.836965954101134 0.254084094455087 1 1 1 + 29 0.671225129394103 0.663505566385305 0.498004831254316 1 1 1 + 29 0.837216032569613 0.828560641014746 0.499407340791800 1 1 1 + 29 0.832047526905141 0.669203631237325 0.754390351468999 1 1 1 + 29 0.667437594017254 0.836864103117094 0.755713499650766 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001680092328224 -0.000910306587542 0.004605247577827 1 1 1 + 29 0.165056319462538 0.171230067740605 -0.004492459558219 1 1 1 + 29 0.162207235885004 -0.002613595329374 0.250584426410369 1 1 1 + 29 0.003593102284536 0.163567443132108 0.255416235348499 1 1 1 + 29 -0.003973517430677 0.001380575621298 0.492058751834845 1 1 1 + 29 0.163647684045351 0.163866921801783 0.497332136390584 1 1 1 + 29 0.170260014254255 -0.002079355244448 0.743980251326498 1 1 1 + 29 0.002444031185818 0.167779832771354 0.743551430646339 1 1 1 + 29 -0.001709195650428 0.329991207819504 0.001272620692701 1 1 1 + 29 0.161686757586833 0.495619362121140 0.006679334896129 1 1 1 + 29 0.171347259749472 0.333687608332348 0.257187105871728 1 1 1 + 29 0.002509086035640 0.503802943991464 0.252266406194192 1 1 1 + 29 0.000835070469837 0.334362210902794 0.506265523795640 1 1 1 + 29 0.164483831831882 0.497829617631708 0.505016714079542 1 1 1 + 29 0.171251463070268 0.334094287936700 0.746187457702591 1 1 1 + 29 -0.004265134604508 0.495081533487501 0.750190238674926 1 1 1 + 29 -0.000815021696203 0.671080766715142 -0.003558907238825 1 1 1 + 29 0.164009319566447 0.830004532477246 -0.002532158114328 1 1 1 + 29 0.168732184809662 0.665991084272120 0.256455191121757 1 1 1 + 29 -0.002722533359131 0.832438887199017 0.253727102499230 1 1 1 + 29 -0.001986714642372 0.665070573661649 0.503778852850876 1 1 1 + 29 0.171580162630053 0.834282434454239 0.497938188519150 1 1 1 + 29 0.161563384070390 0.664751249460779 0.755516393219237 1 1 1 + 29 -0.001282811644344 0.835993742528786 0.744077609501686 1 1 1 + 29 0.335471424983432 0.004832905797671 0.002974860095651 1 1 1 + 29 0.504012898984202 0.163094646343427 -0.008058901495725 1 1 1 + 29 0.503680290515971 -0.004545455653044 0.244599080593567 1 1 1 + 29 0.329098207848846 0.168881154178645 0.254528343456512 1 1 1 + 29 0.334901226368412 -0.000083216662076 0.500792884063399 1 1 1 + 29 0.504801395884072 0.169370530220356 0.496916482761912 1 1 1 + 29 0.503899425530675 -0.002809474756470 0.743576879593142 1 1 1 + 29 0.334616132635205 0.162380356617102 0.752465323165374 1 1 1 + 29 0.329627554656494 0.327941681485323 0.006815879524303 1 1 1 + 29 0.500793155050028 0.497868914078773 0.004404550756968 1 1 1 + 29 0.502502610726303 0.332713524041454 0.242835470519574 1 1 1 + 29 0.332561163915731 0.500848366534091 0.254277917895474 1 1 1 + 29 0.335694030469920 0.337463050523255 0.496199648170153 1 1 1 + 29 0.496658760106275 0.494877842154148 0.505620916392072 1 1 1 + 29 0.503008549818809 0.336576937565311 0.751039565554388 1 1 1 + 29 0.336802760059112 0.498738863239633 0.754926234137583 1 1 1 + 29 0.337422601479094 0.670074768248914 0.006776004306462 1 1 1 + 29 0.502297836539606 0.833426092957537 0.007293068215053 1 1 1 + 29 0.496863994855420 0.667782047160875 0.253136154756541 1 1 1 + 29 0.334889752192210 0.835397001686980 0.257178351704256 1 1 1 + 29 0.336490866144384 0.663216989200386 0.504193829371190 1 1 1 + 29 0.497246237447787 0.836624994889135 0.496246005662066 1 1 1 + 29 0.495969380635258 0.663071780399665 0.755782997022816 1 1 1 + 29 0.337561546253290 0.834210718292056 0.751620309151043 1 1 1 + 29 0.663035253468200 0.000967251783796 -0.006615346794519 1 1 1 + 29 0.833020381246708 0.165491249476614 0.004651112616137 1 1 1 + 29 0.831432268705556 0.002403150552855 0.243423120704033 1 1 1 + 29 0.661986833909967 0.166939592920625 0.247751435975861 1 1 1 + 29 0.669009456261264 0.002442284805528 0.497291139481017 1 1 1 + 29 0.832402503660690 0.166590753663421 0.500524036281524 1 1 1 + 29 0.828228376255012 -0.004354028165042 0.747154532619395 1 1 1 + 29 0.667139551032073 0.170814703859982 0.755674488843856 1 1 1 + 29 0.670169392299058 0.329867564253639 0.001645883285998 1 1 1 + 29 0.837977299749643 0.498811631699818 0.003614267859155 1 1 1 + 29 0.828166401413903 0.330040716975089 0.245710687048378 1 1 1 + 29 0.663535301791138 0.502307755814841 0.245138765874731 1 1 1 + 29 0.662449443516822 0.336574456609686 0.507177427430647 1 1 1 + 29 0.835566877325508 0.499497478052601 0.497049767492350 1 1 1 + 29 0.836482876473123 0.337339887609371 0.751855992248973 1 1 1 + 29 0.664953102685714 0.503113783614895 0.743194457441500 1 1 1 + 29 0.670574208478239 0.666149625527852 -0.005463023648290 1 1 1 + 29 0.834272757272119 0.834292943383372 0.005496293703069 1 1 1 + 29 0.832274169371162 0.670578278848927 0.248720956965451 1 1 1 + 29 0.662954032126364 0.836965954101134 0.254084094455088 1 1 1 + 29 0.671225129394103 0.663505566385306 0.498004831254316 1 1 1 + 29 0.837216032569613 0.828560641014746 0.499407340791800 1 1 1 + 29 0.832047526905141 0.669203631237325 0.754390351468998 1 1 1 + 29 0.667437594017254 0.836864103117094 0.755713499650766 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.221735913819002 -0.119841022463164 0.527920176061345 + 29 0.075492325313656 0.540296175507374 -0.217142370187922 + 29 -0.504992150106168 -0.056238740824657 0.220940876460979 + 29 0.341842592031782 -0.546884492101998 0.361515322395923 + 29 -0.084475963088173 0.280663697129537 -0.526759804939360 + 29 -0.423702600903503 -0.163458023784996 -0.301116953491944 + 29 0.378077796122342 -0.100363845128517 -0.400297865356915 + 29 0.296325129349392 0.333674911924011 -0.378861894578662 + 29 -0.195216636998599 -0.049238613996226 -0.180161681081822 + 29 -0.359959528216930 -0.297133661040522 0.328889739391991 + 29 0.689940742635805 0.003077853329589 0.142271786840354 + 29 0.254477781939062 0.330894171943553 0.011197525091891 + 29 0.123252937558033 0.163053708447121 0.619718305935613 + 29 -0.213605936098854 -0.342918622862140 0.002045445289869 + 29 0.145286230138558 0.112568998540910 -0.185133603626363 + 29 -0.412361906534552 -0.496270739221472 -0.206225675736589 + 29 0.021703695120368 0.368904304454014 -0.280730588182490 + 29 -0.317415353888308 -0.381864129107211 -0.198709437117866 + 29 0.108388514510633 -0.147938774369385 0.216936740284015 + 29 -0.351558616274463 0.089118526640879 0.103254381678583 + 29 -0.273328007632429 -0.055360500431164 0.035572180285757 + 29 0.397209527801171 0.252468883970079 -0.276526019782978 + 29 -0.491750636666227 0.054256383211144 0.246435537167358 + 29 -0.174516700737419 -0.058291312743527 -0.188776721801749 + 29 0.262372984609418 0.441660879632545 0.002864207006802 + 29 0.470428056852305 -0.361793824793669 -0.348544706713587 + 29 0.413828200286667 -0.734922542916233 -0.360437039666700 + 29 -0.467205740884324 0.436765641863594 0.068081113748907 + 29 -0.057909341060263 -0.310473614150459 0.197664300143294 + 29 0.467033012238358 0.198109012158215 -0.190719801442799 + 29 0.243894238253949 -0.274179610220095 -0.149595227323509 + 29 -0.081806971459963 -0.425419620226613 0.376371886805909 + 29 -0.456458728687913 -0.407474875188539 0.394862454399087 + 29 0.081538655940483 -0.125697178935018 0.161878064814276 + 29 0.243792812869397 0.022801452759336 -0.260446563306333 + 29 -0.087282786355561 0.037861429159376 0.299221543959630 + 29 0.020065572652051 0.548820032611085 -0.379335187004924 + 29 -0.349211863974135 -0.564636898755303 0.500230975842469 + 29 0.414226718154218 0.410597337314321 -0.352431818237315 + 29 0.525515333707774 -0.039102404012223 -0.251301900489898 + 29 0.506013666684114 0.273376802091209 0.201241213979723 + 29 0.181118068208596 0.112094695460822 0.479075036869748 + 29 -0.438769985945412 0.175978260408374 -0.070664752639522 + 29 0.274696285014202 0.060144713016723 0.502078370661666 + 29 0.343789096100377 -0.195682226313808 -0.103892995694562 + 29 -0.458685039496715 0.440499204480950 -0.422698073394727 + 29 -0.511028180964587 -0.421511806695830 0.213773072652934 + 29 0.246226141958567 0.141466317520806 -0.137118023761978 + 29 -0.435408182735300 0.078661914013341 -0.347439265066526 + 29 -0.180652959791431 0.092728844073713 0.449027545294354 + 29 0.122882350866725 0.166035737014954 -0.372763736795425 + 29 -0.330792340023024 0.111398643384871 -0.096495161147108 + 29 0.067906798345245 0.162984896445471 -0.089084950779448 + 29 0.113765742660157 -0.256365688070011 -0.002625574806929 + 29 -0.515926830933278 -0.478618938388754 -0.140776466977041 + 29 -0.243826783526806 0.249673399334678 0.489692045483492 + 29 0.199439744735645 -0.525688902066232 0.275661843334535 + 29 0.344009888628030 -0.192869538365292 0.023528125996203 + 29 -0.431476651160578 -0.246363832498799 -0.551522281035365 + 29 -0.283722134459637 0.146712623715492 -0.280165805379459 + 29 -0.573233902729988 0.155692848721811 0.507187812724856 + 29 0.251443604737317 0.051669444256117 0.111010712715157 + 29 0.478369958126028 0.436005656142690 0.061781103355544 + 29 -0.325658822791142 0.166320876097127 -0.542050380234493 + 29 0.380341665435908 -0.037942179693954 -0.368271835062765 + 29 0.206983381728887 -0.106024037365717 0.248586138246246 + 29 -0.022651651406045 0.406668315012653 0.054693234620450 + 29 -0.539399697776344 0.424306827016044 0.118568932805689 + 29 0.561445210617676 -0.341659466521457 -0.109979433471609 + 29 0.557536816316680 -0.451776041185685 0.009875394385375 + 29 -0.174838503800633 0.229625761541773 0.175953857546060 + 29 0.197022568248668 0.587368643218376 0.503373767037288 + Velocity (bohr/fs) + 29 -0.001013549373980 -0.000541588777788 0.001621685821711 + 29 -0.001491579583597 0.002882222860655 -0.002129101415663 + 29 -0.002858834407156 -0.002087497303168 -0.000075181669889 + 29 0.002424740088198 -0.001633628442587 0.002413779103015 + 29 -0.003171792801640 0.000662445683523 -0.003512946769383 + 29 -0.001775519928108 -0.002044375390292 -0.000969271689057 + 29 0.002339233703827 -0.001568063538780 -0.002666997413757 + 29 0.001515375084356 0.000328740531677 -0.002941881502159 + 29 -0.001070921758101 -0.002729606222556 0.001039075403421 + 29 -0.003529023631087 -0.003126581125995 0.003151773487215 + 29 0.002713939569042 0.000286392914368 0.003775171426350 + 29 0.001642506283164 0.002583394705318 0.001243570739512 + 29 0.000468978362282 0.000580146251240 0.002395291211221 + 29 -0.001460526936925 -0.001223609770054 0.002807801642940 + 29 0.003602650662292 0.000449598145778 -0.001815698301179 + 29 -0.002870814505047 -0.003265047865577 0.000468880619728 + 29 -0.000708714570408 0.003063684657226 -0.001500772442583 + 29 -0.001653712669651 -0.002119732196273 -0.001060203617918 + 29 0.001539982033706 -0.000302643516957 0.003230897827881 + 29 -0.001674456060712 -0.000914866290931 0.001914186207383 + 29 -0.001182663778090 -0.001232738745282 0.002047854123755 + 29 0.003423110777697 0.000346132523143 -0.000674132752209 + 29 -0.003401986508036 -0.001690310330089 0.002657433851401 + 29 -0.000777848372088 0.002343049660180 -0.002998872090038 + 29 0.001323926438341 0.003264410492628 0.001661233606266 + 29 0.002530141965353 -0.002371619879043 -0.003875243876552 + 29 0.002347483845996 -0.002513463866025 -0.002396679845067 + 29 -0.002704931591522 0.001081199192949 0.002401058390604 + 29 0.001421605139258 0.000483302979546 0.000086544129224 + 29 0.003200065645263 0.001920637034930 -0.001404432765349 + 29 0.002842848312399 -0.001893619085603 -0.003340645537232 + 29 0.001232200011938 -0.002835821971001 0.000693913214577 + 29 -0.002300708727697 -0.003815391056274 0.003106952290376 + 29 0.000528051201127 -0.001587257034705 0.002188367886089 + 29 0.001675161745086 -0.000562084078591 -0.003575140480074 + 29 -0.000493042437004 0.000645228018096 0.001875663057738 + 29 0.001937564539836 0.002487123543925 -0.001453336102099 + 29 -0.002186218979873 -0.003308978936296 0.002254311451650 + 29 0.001779143393419 0.002001508040733 0.001202802637525 + 29 0.001982823774372 -0.000985456147799 0.003210999629733 + 29 0.002524871058575 0.002364992004075 0.003428094363321 + 29 0.001610870479413 -0.000112323896231 0.003242780894028 + 29 -0.001849418861509 0.000624104868968 0.001871236088273 + 29 0.000807988627637 0.001635058965831 0.003141911453703 + 29 0.002042231198732 -0.002563144504277 0.002535555791795 + 29 -0.001484356884685 0.001967157876986 -0.001339411081663 + 29 -0.002460786500219 -0.002248256086242 0.002830336841259 + 29 0.003111342510814 0.000473145306746 0.001150339314192 + 29 -0.002291088322223 0.000674706348736 -0.003093721262328 + 29 0.000063154629531 -0.001154172740930 0.001806342246591 + 29 -0.001826153945980 0.001719903851305 -0.003037465875133 + 29 -0.003361044492978 0.000040638521976 -0.001071751988464 + 29 0.001866553189080 0.001760037858706 -0.001354841668875 + 29 -0.000994457969917 0.000390589006703 0.000298630076887 + 29 -0.003375156042823 -0.002799253897875 -0.001336949630668 + 29 0.000824303409095 0.003055244451386 0.002337753188976 + 29 0.002604519750456 -0.001989052290465 0.000426297846334 + 29 0.003287413995580 -0.000657234299120 0.001958930967403 + 29 -0.003561525332965 -0.002331698244123 -0.001425309459396 + 29 -0.002141846567668 0.001681636353460 -0.002230534859696 + 29 -0.002535305393555 0.002445225666219 0.003123575243634 + 29 0.001434511354421 -0.000506629883887 -0.001852922639277 + 29 0.001816065598112 0.002607595836638 0.000933007507550 + 29 -0.000855673870367 0.002306105062954 -0.002843507483852 + 29 0.002614561619703 -0.000356748423767 -0.002396395242412 + 29 0.000429020827183 0.000990174090158 0.002653685319964 + 29 -0.000851729958116 0.002584762122379 -0.000814822026358 + 29 -0.002185345417270 0.002310971868355 0.002072067210877 + 29 0.002806510484875 -0.002035161341080 -0.000897914272355 + 29 0.002285533066091 -0.003210535646308 -0.000363935364877 + 29 -0.000781703093421 0.001724790514565 0.002159133707211 + 29 0.000285996016569 0.001930557608828 0.002298402451392 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459072E+06 + 29 0.1661387754E+03 -0.1678631299E+04 0.1899969822E+02 + 29 0.1661695986E+03 -0.1678461935E+04 0.1900002771E+02 + 29 0.1661702340E+03 -0.1678436054E+04 0.1900020646E+02 + 29 0.1661821757E+03 -0.1678347228E+04 0.1900066469E+02 + 29 0.1661971112E+03 -0.1678311088E+04 0.1900014152E+02 + 29 0.1661921021E+03 -0.1678340514E+04 0.1900113146E+02 + 29 0.1661461821E+03 -0.1678545415E+04 0.1900018488E+02 + 29 0.1661469017E+03 -0.1678639601E+04 0.1899839158E+02 + 29 0.1661670575E+03 -0.1678542004E+04 0.1899992248E+02 + 29 0.1661384629E+03 -0.1678639177E+04 0.1899664949E+02 + 29 0.1662003643E+03 -0.1678227493E+04 0.1900101741E+02 + 29 0.1661559196E+03 -0.1678555493E+04 0.1900000495E+02 + 29 0.1661769706E+03 -0.1678381735E+04 0.1900087699E+02 + 29 0.1661724377E+03 -0.1678366309E+04 0.1900104544E+02 + 29 0.1661676871E+03 -0.1678459236E+04 0.1899961901E+02 + 29 0.1662090972E+03 -0.1678266851E+04 0.1900113938E+02 + 29 0.1661827572E+03 -0.1678413682E+04 0.1900052230E+02 + 29 0.1661290191E+03 -0.1678605696E+04 0.1900063652E+02 + 29 0.1661460411E+03 -0.1678617562E+04 0.1899889239E+02 + 29 0.1661916132E+03 -0.1678405032E+04 0.1900043190E+02 + 29 0.1661740330E+03 -0.1678438719E+04 0.1900050655E+02 + 29 0.1661677460E+03 -0.1678564358E+04 0.1899852904E+02 + 29 0.1661279164E+03 -0.1678678206E+04 0.1899813339E+02 + 29 0.1661548079E+03 -0.1678447314E+04 0.1900107995E+02 + 29 0.1661370349E+03 -0.1678721886E+04 0.1899718328E+02 + 29 0.1661854540E+03 -0.1678272209E+04 0.1900007391E+02 + 29 0.1662074780E+03 -0.1678182953E+04 0.1900077626E+02 + 29 0.1661552553E+03 -0.1678592245E+04 0.1899840407E+02 + 29 0.1661746098E+03 -0.1678380459E+04 0.1900253967E+02 + 29 0.1661302176E+03 -0.1678607273E+04 0.1899824994E+02 + 29 0.1661866516E+03 -0.1678309954E+04 0.1900006810E+02 + 29 0.1661384463E+03 -0.1678633507E+04 0.1899932547E+02 + 29 0.1661609427E+03 -0.1678385697E+04 0.1899964273E+02 + 29 0.1661572866E+03 -0.1678449357E+04 0.1900175952E+02 + 29 0.1661641626E+03 -0.1678426859E+04 0.1899970310E+02 + 29 0.1661809871E+03 -0.1678466598E+04 0.1900002175E+02 + 29 0.1661931908E+03 -0.1678428741E+04 0.1899910351E+02 + 29 0.1662333780E+03 -0.1678182245E+04 0.1900078284E+02 + 29 0.1661837716E+03 -0.1678383212E+04 0.1900033454E+02 + 29 0.1661569121E+03 -0.1678448834E+04 0.1900070723E+02 + 29 0.1661538644E+03 -0.1678464332E+04 0.1900037113E+02 + 29 0.1661925240E+03 -0.1678347997E+04 0.1900038510E+02 + 29 0.1661679250E+03 -0.1678498205E+04 0.1899948153E+02 + 29 0.1661924335E+03 -0.1678312825E+04 0.1900117191E+02 + 29 0.1661674123E+03 -0.1678487662E+04 0.1899959536E+02 + 29 0.1661838457E+03 -0.1678384955E+04 0.1900074633E+02 + 29 0.1661549462E+03 -0.1678427590E+04 0.1899959596E+02 + 29 0.1661498935E+03 -0.1678602387E+04 0.1899938471E+02 + 29 0.1662163576E+03 -0.1678174400E+04 0.1900095249E+02 + 29 0.1661692116E+03 -0.1678512425E+04 0.1899999841E+02 + 29 0.1661797930E+03 -0.1678440666E+04 0.1899876408E+02 + 29 0.1661923383E+03 -0.1678303657E+04 0.1900135393E+02 + 29 0.1661584954E+03 -0.1678440699E+04 0.1900047443E+02 + 29 0.1661256814E+03 -0.1678701393E+04 0.1899975427E+02 + 29 0.1661445500E+03 -0.1678427169E+04 0.1899955587E+02 + 29 0.1661783887E+03 -0.1678341764E+04 0.1900085571E+02 + 29 0.1661962878E+03 -0.1678261943E+04 0.1900102588E+02 + 29 0.1661466238E+03 -0.1678488284E+04 0.1899970902E+02 + 29 0.1661463846E+03 -0.1678577718E+04 0.1899862554E+02 + 29 0.1661344120E+03 -0.1678535089E+04 0.1900052725E+02 + 29 0.1661762136E+03 -0.1678363477E+04 0.1899914280E+02 + 29 0.1661561295E+03 -0.1678545357E+04 0.1899989100E+02 + 29 0.1661758768E+03 -0.1678364817E+04 0.1900114894E+02 + 29 0.1661820166E+03 -0.1678460938E+04 0.1899916528E+02 + 29 0.1661514204E+03 -0.1678514917E+04 0.1899961455E+02 + 29 0.1661876657E+03 -0.1678396110E+04 0.1900040839E+02 + 29 0.1661706715E+03 -0.1678323512E+04 0.1900212893E+02 + 29 0.1661699944E+03 -0.1678433254E+04 0.1899934036E+02 + 29 0.1661327642E+03 -0.1678678157E+04 0.1899818368E+02 + 29 0.1661856149E+03 -0.1678284170E+04 0.1900124930E+02 + 29 0.1661849852E+03 -0.1678472084E+04 0.1899955554E+02 + 29 0.1661652786E+03 -0.1678484505E+04 0.1899966837E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1800000000E+02, Etot,Ep,Ek (eV) = -0.3576808776E+06 -0.3576816991E+06 0.8214359814E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1800000000E+02 0.88263E+02 0.30000E+03 0.29944E+03 0.10000E+03 0.53899E+04 + TOTAL MOMENTUM + 0.40327E+00 -0.37755E+00 0.16989E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.4156226002E-03 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733240E+03 -0.485932E+00 -0.194237E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.485945E+00 0.733255E+03 -0.265727E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.194247E+00 -0.265731E+00 0.733455E+03 + Pressure Internal(Hartree/bohr^3) + -0.4671394791E-02 0.3095862699E-05 0.1237497303E-05 + 0.3095862699E-05 -0.4671487462E-02 0.1692931273E-05 + 0.1237497303E-05 0.1692931273E-05 -0.4672762854E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998272291681641 0.999064259351632 0.004717711531190 1 1 1 + 29 0.164983437986641 0.171366103677910 0.995354898079651 1 1 1 + 29 0.162072087771165 0.997285536821017 0.250576640062669 1 1 1 + 29 0.003708333352604 0.163492020372865 0.255588078189362 1 1 1 + 29 0.995873214761637 0.001410748387792 0.491808663062259 1 1 1 + 29 0.163564517564723 0.163768894984810 0.497264766244567 1 1 1 + 29 0.170370844339881 0.997845282084680 0.743790390244605 1 1 1 + 29 0.002515468625880 0.167793447632812 0.743341343646268 1 1 1 + 29 0.998240220004590 0.329859143468010 0.001350114790340 1 1 1 + 29 0.161518086253488 0.495469773535713 0.006905217956446 1 1 1 + 29 0.171474086819898 0.333701479244735 0.257460305022302 1 1 1 + 29 0.002586982823777 0.503925947627491 0.252356773991410 1 1 1 + 29 0.000856958483068 0.334389213342929 0.506433314873795 1 1 1 + 29 0.164414476926137 0.497772658820333 0.505220994981033 1 1 1 + 29 0.171425206090526 0.334115310510331 0.746057283775503 1 1 1 + 29 0.995598488834471 0.494926619720659 0.750226517249005 1 1 1 + 29 0.999150448127267 0.671226802758924 0.996334835658755 1 1 1 + 29 0.163931318992886 0.829904376486433 0.997392781857923 1 1 1 + 29 0.168806129218140 0.665977437380379 0.256688004973354 1 1 1 + 29 0.997198698439630 0.832393885857426 0.253865300916947 1 1 1 + 29 0.997957826455650 0.665011162521907 0.503927486724398 1 1 1 + 29 0.171743436007191 0.834297460450329 0.497892035618394 1 1 1 + 29 0.161401796061663 0.664668876302742 0.755707171251792 1 1 1 + 29 0.998680675835431 0.836107807130167 0.743861383216587 1 1 1 + 29 0.335533812846011 0.004988170268251 0.003095705390549 1 1 1 + 29 0.504132344339730 0.162982131466172 0.991662780041057 1 1 1 + 29 0.503791270972618 0.995337756342618 0.244428470632690 1 1 1 + 29 0.328970261235335 0.168930549084731 0.254702336548965 1 1 1 + 29 0.334970590633600 0.999942397157155 0.500797109260569 1 1 1 + 29 0.504953361794181 0.169462312559370 0.496816292051543 1 1 1 + 29 0.504035622776857 0.997100585090453 0.743335374348206 1 1 1 + 29 0.334676476188040 0.162245768732078 0.752511868733722 1 1 1 + 29 0.329519141087561 0.327759451011650 0.007037809747175 1 1 1 + 29 0.500818200089086 0.497792797397880 0.004562084781221 1 1 1 + 29 0.502582166242061 0.332686098983103 0.242578064831205 1 1 1 + 29 0.332537857231586 0.500879400838981 0.254411259106714 1 1 1 + 29 0.335787878125953 0.337579861315725 0.496097876243741 1 1 1 + 29 0.496555150778781 0.494721275120270 0.505779701938861 1 1 1 + 29 0.503091958286259 0.336671157916685 0.751130778608867 1 1 1 + 29 0.336895271005747 0.498691333733563 0.755162508327729 1 1 1 + 29 0.337541542474744 0.670187579490439 0.007023331172068 1 1 1 + 29 0.502374711378346 0.833419860987274 0.007523998916452 1 1 1 + 29 0.496777348959458 0.667811091638267 0.253273051079235 1 1 1 + 29 0.334927026694268 0.835475895246297 0.257401701778740 1 1 1 + 29 0.336587528770781 0.663094022985692 0.504379411485118 1 1 1 + 29 0.497177439241007 0.836717340015397 0.496152977730948 1 1 1 + 29 0.495853583311933 0.662965667002764 0.755986698264203 1 1 1 + 29 0.337710751389166 0.834232681158765 0.751705447883178 1 1 1 + 29 0.662927159464105 0.000999430911420 0.993163188603610 1 1 1 + 29 0.833024707196638 0.165434614567011 0.004777839580909 1 1 1 + 29 0.831342826442417 0.002485419807845 0.243206014834866 1 1 1 + 29 0.661826107127169 0.166940785754650 0.247674464228947 1 1 1 + 29 0.669099524959103 0.002526522210946 0.497193491778544 1 1 1 + 29 0.832353469227235 0.166611491975497 0.500545792839797 1 1 1 + 29 0.828068258692104 0.995513529567916 0.747058728625956 1 1 1 + 29 0.667181240449834 0.170961163686884 0.755839456281758 1 1 1 + 29 0.670294339296714 0.329774752385470 0.001674012186564 1 1 1 + 29 0.838134362479268 0.498781098210230 0.003756557720185 1 1 1 + 29 0.827996653251661 0.329929331985270 0.245612759309742 1 1 1 + 29 0.663433387240296 0.502388303812947 0.244979403598665 1 1 1 + 29 0.662330466114496 0.336691982238718 0.507399389760488 1 1 1 + 29 0.835634705845617 0.499472541246842 0.496913780784775 1 1 1 + 29 0.836567627730112 0.337463330665842 0.751923232496917 1 1 1 + 29 0.664913871189260 0.503224486475866 0.742993238946623 1 1 1 + 29 0.670698378420708 0.666132585429337 0.994366469225224 1 1 1 + 29 0.834292121894560 0.834341715913135 0.005686776440472 1 1 1 + 29 0.832233011729130 0.670700819295314 0.248661095265665 1 1 1 + 29 0.662851794233924 0.837075090199257 0.254233620140618 1 1 1 + 29 0.671357344863572 0.663409231823215 0.497940649699179 1 1 1 + 29 0.837323003645387 0.828408060605227 0.499380756470883 1 1 1 + 29 0.832010829647913 0.669285693159551 0.754545610799183 1 1 1 + 29 0.667450090363138 0.836953646483317 0.755875460420405 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001727708318360 -0.000935740648368 0.004717711531190 1 1 1 + 29 0.164983437986641 0.171366103677910 -0.004645101920349 1 1 1 + 29 0.162072087771165 -0.002714463178983 0.250576640062670 1 1 1 + 29 0.003708333352604 0.163492020372865 0.255588078189362 1 1 1 + 29 -0.004126785238363 0.001410748387792 0.491808663062259 1 1 1 + 29 0.163564517564723 0.163768894984809 0.497264766244567 1 1 1 + 29 0.170370844339881 -0.002154717915319 0.743790390244606 1 1 1 + 29 0.002515468625880 0.167793447632812 0.743341343646268 1 1 1 + 29 -0.001759779995410 0.329859143468010 0.001350114790340 1 1 1 + 29 0.161518086253488 0.495469773535713 0.006905217956446 1 1 1 + 29 0.171474086819897 0.333701479244736 0.257460305022303 1 1 1 + 29 0.002586982823777 0.503925947627491 0.252356773991410 1 1 1 + 29 0.000856958483068 0.334389213342930 0.506433314873795 1 1 1 + 29 0.164414476926137 0.497772658820333 0.505220994981033 1 1 1 + 29 0.171425206090526 0.334115310510331 0.746057283775503 1 1 1 + 29 -0.004401511165528 0.494926619720659 0.750226517249005 1 1 1 + 29 -0.000849551872732 0.671226802758924 -0.003665164341245 1 1 1 + 29 0.163931318992887 0.829904376486433 -0.002607218142078 1 1 1 + 29 0.168806129218140 0.665977437380379 0.256688004973354 1 1 1 + 29 -0.002801301560370 0.832393885857426 0.253865300916947 1 1 1 + 29 -0.002042173544349 0.665011162521907 0.503927486724398 1 1 1 + 29 0.171743436007190 0.834297460450330 0.497892035618394 1 1 1 + 29 0.161401796061663 0.664668876302742 0.755707171251792 1 1 1 + 29 -0.001319324164569 0.836107807130167 0.743861383216587 1 1 1 + 29 0.335533812846011 0.004988170268250 0.003095705390549 1 1 1 + 29 0.504132344339731 0.162982131466172 -0.008337219958943 1 1 1 + 29 0.503791270972618 -0.004662243657383 0.244428470632690 1 1 1 + 29 0.328970261235336 0.168930549084731 0.254702336548965 1 1 1 + 29 0.334970590633600 -0.000057602842845 0.500797109260569 1 1 1 + 29 0.504953361794181 0.169462312559370 0.496816292051544 1 1 1 + 29 0.504035622776858 -0.002899414909547 0.743335374348206 1 1 1 + 29 0.334676476188040 0.162245768732079 0.752511868733723 1 1 1 + 29 0.329519141087561 0.327759451011650 0.007037809747175 1 1 1 + 29 0.500818200089087 0.497792797397880 0.004562084781221 1 1 1 + 29 0.502582166242061 0.332686098983104 0.242578064831205 1 1 1 + 29 0.332537857231586 0.500879400838981 0.254411259106714 1 1 1 + 29 0.335787878125953 0.337579861315725 0.496097876243741 1 1 1 + 29 0.496555150778782 0.494721275120270 0.505779701938861 1 1 1 + 29 0.503091958286259 0.336671157916685 0.751130778608867 1 1 1 + 29 0.336895271005747 0.498691333733563 0.755162508327728 1 1 1 + 29 0.337541542474744 0.670187579490438 0.007023331172068 1 1 1 + 29 0.502374711378346 0.833419860987274 0.007523998916452 1 1 1 + 29 0.496777348959459 0.667811091638267 0.253273051079235 1 1 1 + 29 0.334927026694267 0.835475895246297 0.257401701778741 1 1 1 + 29 0.336587528770781 0.663094022985692 0.504379411485119 1 1 1 + 29 0.497177439241007 0.836717340015397 0.496152977730948 1 1 1 + 29 0.495853583311934 0.662965667002765 0.755986698264203 1 1 1 + 29 0.337710751389165 0.834232681158766 0.751705447883178 1 1 1 + 29 0.662927159464105 0.000999430911420 -0.006836811396389 1 1 1 + 29 0.833024707196638 0.165434614567011 0.004777839580909 1 1 1 + 29 0.831342826442417 0.002485419807845 0.243206014834867 1 1 1 + 29 0.661826107127169 0.166940785754650 0.247674464228947 1 1 1 + 29 0.669099524959104 0.002526522210946 0.497193491778544 1 1 1 + 29 0.832353469227235 0.166611491975498 0.500545792839797 1 1 1 + 29 0.828068258692104 -0.004486470432084 0.747058728625956 1 1 1 + 29 0.667181240449834 0.170961163686884 0.755839456281758 1 1 1 + 29 0.670294339296714 0.329774752385470 0.001674012186564 1 1 1 + 29 0.838134362479268 0.498781098210230 0.003756557720185 1 1 1 + 29 0.827996653251661 0.329929331985270 0.245612759309742 1 1 1 + 29 0.663433387240296 0.502388303812946 0.244979403598665 1 1 1 + 29 0.662330466114497 0.336691982238718 0.507399389760489 1 1 1 + 29 0.835634705845617 0.499472541246842 0.496913780784776 1 1 1 + 29 0.836567627730111 0.337463330665842 0.751923232496917 1 1 1 + 29 0.664913871189260 0.503224486475866 0.742993238946624 1 1 1 + 29 0.670698378420708 0.666132585429336 -0.005633530774777 1 1 1 + 29 0.834292121894560 0.834341715913135 0.005686776440473 1 1 1 + 29 0.832233011729130 0.670700819295314 0.248661095265665 1 1 1 + 29 0.662851794233925 0.837075090199257 0.254233620140618 1 1 1 + 29 0.671357344863572 0.663409231823216 0.497940649699179 1 1 1 + 29 0.837323003645387 0.828408060605226 0.499380756470883 1 1 1 + 29 0.832010829647913 0.669285693159551 0.754545610799183 1 1 1 + 29 0.667450090363138 0.836953646483317 0.755875460420406 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.226816278716812 -0.121501071434402 0.539296596641537 + 29 0.074824045555853 0.555352471379503 -0.223901439975362 + 29 -0.519244278236396 -0.058022403593792 0.224256181714579 + 29 0.352375953514599 -0.560173191914038 0.373510309445379 + 29 -0.086410034952064 0.286530610115254 -0.539877113246928 + 29 -0.434735944703472 -0.166934490195645 -0.309303001155131 + 29 0.387618648883931 -0.103890150438425 -0.412025852923437 + 29 0.303450148619857 0.340356484415674 -0.389519850149599 + 29 -0.198585723789793 -0.053205260123047 -0.183056234731812 + 29 -0.370473697815808 -0.302980019341718 0.337543806691531 + 29 0.708267885329286 0.002693743381941 0.149447973552473 + 29 0.259821316766758 0.337992042246037 0.011583843502654 + 29 0.125639794004950 0.168148960951573 0.633799067434547 + 29 -0.220953380762117 -0.352142220360509 0.004639609975581 + 29 0.152150381735196 0.117661226899727 -0.192398441451464 + 29 -0.426341131011398 -0.511181842242079 -0.211413074398710 + 29 0.021847834010468 0.380524015032886 -0.289096825938097 + 29 -0.325381546348476 -0.392707701134600 -0.203893936309698 + 29 0.111547421940668 -0.151437572923627 0.224215094853181 + 29 -0.361524515551833 0.090251859385322 0.108235089389948 + 29 -0.280130014839756 -0.056280831788482 0.037243353323560 + 29 0.408389938500926 0.257949089279911 -0.285894717041500 + 29 -0.505406763661433 0.056154795506238 0.254312661159953 + 29 -0.180105311251499 -0.056134197321310 -0.198368979400378 + 29 0.268963049651763 0.452675842126713 0.004532187835539 + 29 0.481956337204030 -0.371945915392881 -0.355948966486858 + 29 0.423687767056677 -0.754505344948753 -0.371414157929772 + 29 -0.478666808934171 0.447359088776465 0.070957074722362 + 29 -0.058210627027548 -0.316453515023093 0.200642355022993 + 29 0.479140873693392 0.202917463508232 -0.198495167087618 + 29 0.250962261416436 -0.284098479256943 -0.157417908562990 + 29 -0.082512473243251 -0.436661050972006 0.383114883089915 + 29 -0.467257379097076 -0.419910959491265 0.404895569500632 + 29 0.084765755671237 -0.131884839108531 0.166600869320667 + 29 0.251215604469198 0.024553864919567 -0.270722106747727 + 29 -0.088986655984203 0.039886767410986 0.308590290648461 + 29 0.021695240268896 0.562187572042210 -0.389239532624576 + 29 -0.359336808187255 -0.580658692936482 0.512916425904442 + 29 0.422955919357523 0.422261626154385 -0.360444069006524 + 29 0.539433006378437 -0.040265356637333 -0.255336404229559 + 29 0.519015683466440 0.279099484072112 0.207380162252892 + 29 0.186915319923234 0.115783165324358 0.492801260542002 + 29 -0.449300078985538 0.180061600932562 -0.072091412219253 + 29 0.279468054749030 0.064255859975936 0.517416252293652 + 29 0.353635824481929 -0.203619098223464 -0.104483611611857 + 29 -0.469029396123747 0.451349728865732 -0.432132351020526 + 29 -0.522983139831490 -0.430334133198028 0.218236347912230 + 29 0.253410087603356 0.144351478407499 -0.139751640314464 + 29 -0.447549362621732 0.081371079361276 -0.357220345115467 + 29 -0.183991134753678 0.093321983035854 0.459589201320103 + 29 0.123555254290809 0.170545816886734 -0.385926469442969 + 29 -0.341826888004239 0.114688769167814 -0.097647355803415 + 29 0.072190770011776 0.167770725812019 -0.092397817777196 + 29 0.114562254456533 -0.262082623513777 -0.002056082981412 + 29 -0.529628003467260 -0.490813506890472 -0.143624829274415 + 29 -0.248328700577418 0.259089606152732 0.505941726557099 + 29 0.205819085389326 -0.540021550584211 0.281213006952819 + 29 0.354051267883290 -0.197199394274274 0.022051873112857 + 29 -0.441428503473903 -0.253708549751386 -0.565249356382122 + 29 -0.293078258892501 0.151944386363750 -0.289007223883673 + 29 -0.589051571733256 0.160672811331468 0.522034412777621 + 29 0.258960266958623 0.052469734506413 0.112115378909320 + 29 0.492023958052323 0.449257424662611 0.063532356456189 + 29 -0.333631214248055 0.170420790685995 -0.556094138388301 + 29 0.392263179759272 -0.037545068989097 -0.377729563642434 + 29 0.212925917262393 -0.109558933169534 0.257435180609906 + 29 -0.023009804477578 0.419186047976079 0.055755703431511 + 29 -0.555456525540319 0.438107247007153 0.122839850373083 + 29 0.573424946653813 -0.350275877007545 -0.110537476492204 + 29 0.574387224986462 -0.464984047309007 0.008419163809586 + 29 -0.180635035810593 0.235440034704471 0.182904691507271 + 29 0.199725188583125 0.604860710807068 0.516228828920437 + Velocity (bohr/fs) + 29 -0.000941094744131 -0.000502635743785 0.001455820069188 + 29 -0.001500738782545 0.002701886135992 -0.002048507858711 + 29 -0.002688893572286 -0.002053935171462 -0.000138166761486 + 29 0.002305533882341 -0.001461971949318 0.002288833243988 + 29 -0.003121187041595 0.000575939730113 -0.003331546793129 + 29 -0.001638212318569 -0.001980290357402 -0.000874056416502 + 29 0.002210521422290 -0.001525933226295 -0.002528916925319 + 29 0.001417171187783 0.000229726186363 -0.002807809210076 + 29 -0.001005815558587 -0.002692430232210 0.001082388681656 + 29 -0.003395524774748 -0.003015024363667 0.003030533490656 + 29 0.002491765289861 0.000283203431949 0.003702319590939 + 29 0.001555464698877 0.002466497674859 0.001230047161766 + 29 0.000429546138281 0.000528036327801 0.002196420402138 + 29 -0.001386380575326 -0.001114201545562 0.002783661146151 + 29 0.003530406641089 0.000412992291113 -0.001746766678747 + 29 -0.002727282150137 -0.003094150657959 0.000524677453593 + 29 -0.000709084632583 0.002931314478209 -0.001406967818833 + 29 -0.001548219894720 -0.001991564407989 -0.000993928510806 + 29 0.001495843103947 -0.000257372139083 0.003141190764419 + 29 -0.001558750108838 -0.000932938680403 0.001868164048297 + 29 -0.001093824650488 -0.001206609069903 0.002020540735459 + 29 0.003279747393671 0.000270350233815 -0.000588212299384 + 29 -0.003231429417349 -0.001692127203325 0.002563947548281 + 29 -0.000720759972340 0.002340050077865 -0.002918796905895 + 29 0.001237081433996 0.003109679563380 0.001646459253509 + 29 0.002373180901967 -0.002247205866459 -0.003742592128864 + 29 0.002208442487079 -0.002279912394399 -0.002272328718689 + 29 -0.002547457560509 0.000945955110064 0.002361367101697 + 29 0.001426456465343 0.000568882033591 0.000028922883512 + 29 0.003038459997465 0.001847482201004 -0.001337228008945 + 29 0.002748672706149 -0.001798220602205 -0.003269196809837 + 29 0.001245501673124 -0.002689238572575 0.000579674335146 + 29 -0.002149738083655 -0.003665675773976 0.002967034156637 + 29 0.000499930688287 -0.001537349185704 0.002123367232339 + 29 0.001590606594286 -0.000564208392978 -0.003469730009883 + 29 -0.000463787291319 0.000628792064612 0.001773335893160 + 29 0.001915598696456 0.002307854992924 -0.001331527888160 + 29 -0.002066934995184 -0.003118025151725 0.002090946763198 + 29 0.001644842723378 0.001865988925980 0.001294720045211 + 29 0.001814300022847 -0.000965979374641 0.003256868929611 + 29 0.002357574636903 0.002266530074981 0.003341406621933 + 29 0.001544987306581 -0.000143953599756 0.003077150387336 + 29 -0.001707267537181 0.000568083434610 0.001876180140619 + 29 0.000722142463833 0.001603784205343 0.002970310581081 + 29 0.001925725457077 -0.002484930646026 0.002544389511863 + 29 -0.001339556011324 0.001823494431896 -0.001206220133690 + 29 -0.002292735989899 -0.002107986757074 0.002745243595218 + 29 0.003014266929962 0.000428403140551 0.001180397140742 + 29 -0.002146020349308 0.000646270838457 -0.002967499222157 + 29 0.000114730323855 -0.001171223503406 0.001661611094886 + 29 -0.001846283370722 0.001657613902427 -0.002903988939209 + 29 -0.003237192686472 0.000008001536566 -0.001035164604206 + 29 0.001831124216487 0.001698248862367 -0.001317725389726 + 29 -0.001018867771751 0.000461435130636 0.000296833016774 + 29 -0.003197905897825 -0.002637634967357 -0.001285276986139 + 29 0.000887811649011 0.002957328144926 0.002176201677084 + 29 0.002525113079675 -0.001820368222982 0.000343216236043 + 29 0.003160535269571 -0.000596077519563 0.001936243038686 + 29 -0.003407402937767 -0.002240998254270 -0.001253985312434 + 29 -0.002041752041815 0.001625080728730 -0.002130797722944 + 29 -0.002348312843072 0.002379834651710 0.002950735986402 + 29 0.001349743802505 -0.000517324897465 -0.001869500474458 + 29 0.001662427968487 0.002459584911138 0.000907399504575 + 29 -0.000754414496151 0.002238951687901 -0.002663133862468 + 29 0.002482588808217 -0.000343017612315 -0.002270024807841 + 29 0.000365485184741 0.001012798366968 0.002559476592471 + 29 -0.000838173092802 0.002445427549597 -0.000823873630218 + 29 -0.002010876365738 0.002168674780683 0.002020466738558 + 29 0.002621195324369 -0.001919498281973 -0.000858994206235 + 29 0.002104940786958 -0.003053045931448 -0.000363543940424 + 29 -0.000724461204452 0.001644103497313 0.002090034077888 + 29 0.000226950520800 0.001744280634704 0.002133751419657 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459015E+06 + 29 0.1661379108E+03 -0.1678582277E+04 0.1899914392E+02 + 29 0.1661707679E+03 -0.1678483920E+04 0.1900019776E+02 + 29 0.1661710436E+03 -0.1678437327E+04 0.1900016065E+02 + 29 0.1661840671E+03 -0.1678370936E+04 0.1900085789E+02 + 29 0.1661999199E+03 -0.1678372967E+04 0.1900062443E+02 + 29 0.1661932033E+03 -0.1678312909E+04 0.1900094466E+02 + 29 0.1661469844E+03 -0.1678579592E+04 0.1900036752E+02 + 29 0.1661471925E+03 -0.1678641529E+04 0.1899822464E+02 + 29 0.1661663246E+03 -0.1678476725E+04 0.1899940473E+02 + 29 0.1661406798E+03 -0.1678765693E+04 0.1899763418E+02 + 29 0.1662032099E+03 -0.1678282134E+04 0.1900159426E+02 + 29 0.1661562369E+03 -0.1678535621E+04 0.1899980065E+02 + 29 0.1661775125E+03 -0.1678353308E+04 0.1900062224E+02 + 29 0.1661727300E+03 -0.1678335831E+04 0.1900081919E+02 + 29 0.1661680562E+03 -0.1678457784E+04 0.1899960326E+02 + 29 0.1662125377E+03 -0.1678317114E+04 0.1900158567E+02 + 29 0.1661838734E+03 -0.1678400428E+04 0.1900037373E+02 + 29 0.1661285255E+03 -0.1678589355E+04 0.1900041470E+02 + 29 0.1661456598E+03 -0.1678599406E+04 0.1899861155E+02 + 29 0.1661917055E+03 -0.1678343551E+04 0.1899983514E+02 + 29 0.1661735563E+03 -0.1678372652E+04 0.1899989995E+02 + 29 0.1661687525E+03 -0.1678567041E+04 0.1899840606E+02 + 29 0.1661289264E+03 -0.1678739994E+04 0.1899856271E+02 + 29 0.1661539403E+03 -0.1678407430E+04 0.1900071567E+02 + 29 0.1661369859E+03 -0.1678739480E+04 0.1899720106E+02 + 29 0.1661887035E+03 -0.1678351425E+04 0.1900093593E+02 + 29 0.1662116083E+03 -0.1678254149E+04 0.1900150048E+02 + 29 0.1661560093E+03 -0.1678598125E+04 0.1899849685E+02 + 29 0.1661733817E+03 -0.1678272329E+04 0.1900176010E+02 + 29 0.1661304383E+03 -0.1678634121E+04 0.1899842066E+02 + 29 0.1661889376E+03 -0.1678353848E+04 0.1900051230E+02 + 29 0.1661378556E+03 -0.1678611842E+04 0.1899914112E+02 + 29 0.1661639440E+03 -0.1678506027E+04 0.1900076221E+02 + 29 0.1661569021E+03 -0.1678390648E+04 0.1900140206E+02 + 29 0.1661644420E+03 -0.1678420706E+04 0.1899973337E+02 + 29 0.1661801962E+03 -0.1678387651E+04 0.1899940939E+02 + 29 0.1661955797E+03 -0.1678446626E+04 0.1899927405E+02 + 29 0.1662381429E+03 -0.1678264188E+04 0.1900159202E+02 + 29 0.1661842364E+03 -0.1678346846E+04 0.1900015953E+02 + 29 0.1661563568E+03 -0.1678410353E+04 0.1900054146E+02 + 29 0.1661555345E+03 -0.1678522256E+04 0.1900092107E+02 + 29 0.1661936063E+03 -0.1678338699E+04 0.1900037414E+02 + 29 0.1661678171E+03 -0.1678455593E+04 0.1899911010E+02 + 29 0.1661940264E+03 -0.1678310035E+04 0.1900120304E+02 + 29 0.1661677426E+03 -0.1678482349E+04 0.1899952285E+02 + 29 0.1661853078E+03 -0.1678370919E+04 0.1900069402E+02 + 29 0.1661568370E+03 -0.1678494395E+04 0.1900019073E+02 + 29 0.1661489450E+03 -0.1678565406E+04 0.1899900468E+02 + 29 0.1662187208E+03 -0.1678179187E+04 0.1900112883E+02 + 29 0.1661688245E+03 -0.1678446850E+04 0.1899942383E+02 + 29 0.1661810802E+03 -0.1678439291E+04 0.1899868998E+02 + 29 0.1661933447E+03 -0.1678276939E+04 0.1900125925E+02 + 29 0.1661579033E+03 -0.1678385560E+04 0.1900006266E+02 + 29 0.1661226330E+03 -0.1678588266E+04 0.1899873273E+02 + 29 0.1661464857E+03 -0.1678508170E+04 0.1900016560E+02 + 29 0.1661795317E+03 -0.1678345494E+04 0.1900096237E+02 + 29 0.1661980053E+03 -0.1678248201E+04 0.1900100751E+02 + 29 0.1661463823E+03 -0.1678483728E+04 0.1899959080E+02 + 29 0.1661483815E+03 -0.1678652946E+04 0.1899916692E+02 + 29 0.1661338559E+03 -0.1678519910E+04 0.1900038435E+02 + 29 0.1661792230E+03 -0.1678456234E+04 0.1899991231E+02 + 29 0.1661547090E+03 -0.1678467740E+04 0.1899916603E+02 + 29 0.1661774891E+03 -0.1678383185E+04 0.1900127693E+02 + 29 0.1661835182E+03 -0.1678478662E+04 0.1899928610E+02 + 29 0.1661521109E+03 -0.1678522053E+04 0.1899960399E+02 + 29 0.1661879102E+03 -0.1678344293E+04 0.1899991976E+02 + 29 0.1661707997E+03 -0.1678283074E+04 0.1900178687E+02 + 29 0.1661713633E+03 -0.1678454741E+04 0.1899949692E+02 + 29 0.1661333320E+03 -0.1678700356E+04 0.1899828151E+02 + 29 0.1661882940E+03 -0.1678325067E+04 0.1900161415E+02 + 29 0.1661852264E+03 -0.1678426311E+04 0.1899909530E+02 + 29 0.1661664386E+03 -0.1678483935E+04 0.1899968762E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1900000000E+02, Etot,Ep,Ek (eV) = -0.3576808778E+06 -0.3576816395E+06 0.7616694634E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1900000000E+02 0.81841E+02 0.30000E+03 0.28799E+03 0.10000E+03 0.54717E+04 + TOTAL MOMENTUM + 0.40318E+00 -0.37738E+00 0.17001E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9387058376E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733087E+03 -0.510452E+00 -0.186069E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.510426E+00 0.733113E+03 -0.261760E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.186103E+00 -0.261739E+00 0.733326E+03 + Pressure Internal(Hartree/bohr^3) + -0.4670420871E-02 0.3251954961E-05 0.1185531294E-05 + 0.3251954961E-05 -0.4670583574E-02 0.1667576296E-05 + 0.1185531294E-05 0.1667576296E-05 -0.4671939318E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998228026265201 0.999040619842106 0.004818450546779 1 1 1 + 29 0.164909798624864 0.171493859564040 0.995207539111505 1 1 1 + 29 0.161944712557686 0.997185873901813 0.250564192066591 1 1 1 + 29 0.003818197257530 0.163424707196206 0.255751432021071 1 1 1 + 29 0.995721753361821 0.001436806041067 0.491570851109658 1 1 1 + 29 0.163487741326474 0.163673581158241 0.497204131957224 1 1 1 + 29 0.170475832925871 0.997771664122044 0.743609894708861 1 1 1 + 29 0.002582393112608 0.167802261506890 0.743140230613787 1 1 1 + 29 0.998192604089870 0.329728339199334 0.001431135117233 1 1 1 + 29 0.161355244108187 0.495324997838354 0.007123152611926 1 1 1 + 29 0.171590536955209 0.333715258183584 0.257729305794304 1 1 1 + 29 0.002660949899827 0.504043754257478 0.252446545012437 1 1 1 + 29 0.000877008121301 0.334413764394961 0.506587186726874 1 1 1 + 29 0.164348476068710 0.497720835380131 0.505424377659319 1 1 1 + 29 0.171596145398999 0.334134609395137 0.745931645978424 1 1 1 + 29 0.995468594096408 0.494779443908976 0.750267077010387 1 1 1 + 29 0.999115748618020 0.671366958194852 0.996235044141194 1 1 1 + 29 0.163858163030401 0.829810091120272 0.997322282338915 1 1 1 + 29 0.168878227670131 0.665965956393870 0.256915214452383 1 1 1 + 29 0.997125282013986 0.832347802089108 0.254000692711384 1 1 1 + 29 0.997906492552695 0.664952769435008 0.504074758432072 1 1 1 + 29 0.171900372476743 0.834308829415964 0.497852045587577 1 1 1 + 29 0.161247891627187 0.664586042898407 0.755891880026365 1 1 1 + 29 0.998646818777593 0.836222207403284 0.743650155464420 1 1 1 + 29 0.335592204302317 0.005136511501626 0.003215981926939 1 1 1 + 29 0.504244598502967 0.162875246078831 0.991393000720530 1 1 1 + 29 0.503895906216002 0.995231950863175 0.244266300987409 1 1 1 + 29 0.328849493269035 0.168973510114761 0.254874162618869 1 1 1 + 29 0.335040494839806 0.999972324697332 0.500797119782336 1 1 1 + 29 0.505098048245727 0.169550904475242 0.496720647447020 1 1 1 + 29 0.504167785242626 0.997014960520327 0.743098109942482 1 1 1 + 29 0.334737734042854 0.162117799606552 0.752550215723111 1 1 1 + 29 0.329417670412506 0.327583792496718 0.007250397844642 1 1 1 + 29 0.500841964519123 0.497718818876925 0.004715515145832 1 1 1 + 29 0.502657905580620 0.332658438981133 0.242327333040755 1 1 1 + 29 0.332515883215841 0.500909757057946 0.254537620646778 1 1 1 + 29 0.335881055106663 0.337688372112014 0.496004647630589 1 1 1 + 29 0.496456960132531 0.494573421649771 0.505927132845102 1 1 1 + 29 0.503169139880501 0.336759118677511 0.751229175632889 1 1 1 + 29 0.336979894655907 0.498644552285059 0.755403198386105 1 1 1 + 29 0.337652777319617 0.670296055183765 0.007265348990844 1 1 1 + 29 0.502448677470080 0.833412038411691 0.007743712915164 1 1 1 + 29 0.496697310104821 0.667837510551090 0.253410918915063 1 1 1 + 29 0.334960256746335 0.835553583104045 0.257613349852723 1 1 1 + 29 0.336678879481804 0.662974379277825 0.504566451929143 1 1 1 + 29 0.497115453282565 0.836803027158816 0.496069356281311 1 1 1 + 29 0.495745535152143 0.662865972440914 0.756185034401876 1 1 1 + 29 0.337855836585952 0.834252544349825 0.751793176787831 1 1 1 + 29 0.662825732195809 0.001030348803555 0.992950066776897 1 1 1 + 29 0.833031582651878 0.165376900030316 0.004894453415026 1 1 1 + 29 0.831252011495434 0.002564987496332 0.242997835274364 1 1 1 + 29 0.661670778784550 0.166940374130423 0.247599837456482 1 1 1 + 29 0.669188233445678 0.002608089040607 0.497098160299524 1 1 1 + 29 0.832303029081147 0.166635804716048 0.500567507093473 1 1 1 + 29 0.827916156795901 0.995388453011968 0.746966305464700 1 1 1 + 29 0.667226230278337 0.171103435118288 0.755993190768918 1 1 1 + 29 0.670415925331961 0.329689837203463 0.001696146860505 1 1 1 + 29 0.838285870621925 0.498753435177878 0.003897828151528 1 1 1 + 29 0.827833728240835 0.329821922775018 0.245527042518883 1 1 1 + 29 0.663335960491394 0.502466416464137 0.244826713300114 1 1 1 + 29 0.662220171928128 0.336806805750490 0.507609558905003 1 1 1 + 29 0.835698656149971 0.499446970343860 0.496775981562311 1 1 1 + 29 0.836645183425771 0.337580022965172 0.751988879734518 1 1 1 + 29 0.664879447333287 0.503332378003631 0.742804444926758 1 1 1 + 29 0.670816589761386 0.666116135870306 0.994204534150321 1 1 1 + 29 0.834308440494309 0.834391825391920 0.005871125744493 1 1 1 + 29 0.832192336459864 0.670817031986519 0.248600301736332 1 1 1 + 29 0.662757705295209 0.837177687181671 0.254379989199533 1 1 1 + 29 0.671481043174104 0.663318161022386 0.497879032662197 1 1 1 + 29 0.837421543142770 0.828262564592295 0.499354100251239 1 1 1 + 29 0.831976795966637 0.669364149126548 0.754696434260443 1 1 1 + 29 0.667459751757698 0.837034401547912 0.756025984790452 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001771973734799 -0.000959380157894 0.004818450546779 1 1 1 + 29 0.164909798624864 0.171493859564040 -0.004792460888495 1 1 1 + 29 0.161944712557686 -0.002814126098187 0.250564192066591 1 1 1 + 29 0.003818197257529 0.163424707196206 0.255751432021071 1 1 1 + 29 -0.004278246638180 0.001436806041067 0.491570851109658 1 1 1 + 29 0.163487741326473 0.163673581158241 0.497204131957224 1 1 1 + 29 0.170475832925871 -0.002228335877955 0.743609894708861 1 1 1 + 29 0.002582393112608 0.167802261506890 0.743140230613787 1 1 1 + 29 -0.001807395910130 0.329728339199334 0.001431135117233 1 1 1 + 29 0.161355244108188 0.495324997838354 0.007123152611926 1 1 1 + 29 0.171590536955208 0.333715258183584 0.257729305794305 1 1 1 + 29 0.002660949899827 0.504043754257478 0.252446545012437 1 1 1 + 29 0.000877008121301 0.334413764394962 0.506587186726874 1 1 1 + 29 0.164348476068710 0.497720835380131 0.505424377659319 1 1 1 + 29 0.171596145398999 0.334134609395138 0.745931645978424 1 1 1 + 29 -0.004531405903591 0.494779443908976 0.750267077010387 1 1 1 + 29 -0.000884251381980 0.671366958194852 -0.003764955858805 1 1 1 + 29 0.163858163030401 0.829810091120272 -0.002677717661085 1 1 1 + 29 0.168878227670131 0.665965956393870 0.256915214452384 1 1 1 + 29 -0.002874717986015 0.832347802089108 0.254000692711384 1 1 1 + 29 -0.002093507447304 0.664952769435008 0.504074758432071 1 1 1 + 29 0.171900372476743 0.834308829415964 0.497852045587577 1 1 1 + 29 0.161247891627187 0.664586042898407 0.755891880026365 1 1 1 + 29 -0.001353181222406 0.836222207403284 0.743650155464420 1 1 1 + 29 0.335592204302317 0.005136511501625 0.003215981926938 1 1 1 + 29 0.504244598502968 0.162875246078831 -0.008606999279470 1 1 1 + 29 0.503895906216002 -0.004768049136825 0.244266300987409 1 1 1 + 29 0.328849493269036 0.168973510114761 0.254874162618869 1 1 1 + 29 0.335040494839807 -0.000027675302668 0.500797119782336 1 1 1 + 29 0.505098048245727 0.169550904475241 0.496720647447021 1 1 1 + 29 0.504167785242626 -0.002985039479673 0.743098109942483 1 1 1 + 29 0.334737734042854 0.162117799606553 0.752550215723111 1 1 1 + 29 0.329417670412506 0.327583792496718 0.007250397844642 1 1 1 + 29 0.500841964519124 0.497718818876925 0.004715515145832 1 1 1 + 29 0.502657905580621 0.332658438981133 0.242327333040756 1 1 1 + 29 0.332515883215840 0.500909757057946 0.254537620646778 1 1 1 + 29 0.335881055106663 0.337688372112014 0.496004647630589 1 1 1 + 29 0.496456960132532 0.494573421649771 0.505927132845101 1 1 1 + 29 0.503169139880501 0.336759118677511 0.751229175632889 1 1 1 + 29 0.336979894655907 0.498644552285058 0.755403198386105 1 1 1 + 29 0.337652777319617 0.670296055183764 0.007265348990844 1 1 1 + 29 0.502448677470080 0.833412038411691 0.007743712915163 1 1 1 + 29 0.496697310104821 0.667837510551091 0.253410918915063 1 1 1 + 29 0.334960256746334 0.835553583104045 0.257613349852723 1 1 1 + 29 0.336678879481804 0.662974379277825 0.504566451929143 1 1 1 + 29 0.497115453282565 0.836803027158816 0.496069356281311 1 1 1 + 29 0.495745535152144 0.662865972440915 0.756185034401876 1 1 1 + 29 0.337855836585951 0.834252544349826 0.751793176787831 1 1 1 + 29 0.662825732195808 0.001030348803555 -0.007049933223103 1 1 1 + 29 0.833031582651878 0.165376900030316 0.004894453415026 1 1 1 + 29 0.831252011495434 0.002564987496332 0.242997835274364 1 1 1 + 29 0.661670778784550 0.166940374130423 0.247599837456482 1 1 1 + 29 0.669188233445679 0.002608089040607 0.497098160299524 1 1 1 + 29 0.832303029081147 0.166635804716048 0.500567507093473 1 1 1 + 29 0.827916156795901 -0.004611546988032 0.746966305464700 1 1 1 + 29 0.667226230278337 0.171103435118288 0.755993190768918 1 1 1 + 29 0.670415925331961 0.329689837203463 0.001696146860505 1 1 1 + 29 0.838285870621924 0.498753435177878 0.003897828151528 1 1 1 + 29 0.827833728240835 0.329821922775018 0.245527042518884 1 1 1 + 29 0.663335960491393 0.502466416464136 0.244826713300114 1 1 1 + 29 0.662220171928129 0.336806805750490 0.507609558905004 1 1 1 + 29 0.835698656149971 0.499446970343859 0.496775981562311 1 1 1 + 29 0.836645183425771 0.337580022965172 0.751988879734519 1 1 1 + 29 0.664879447333287 0.503332378003631 0.742804444926758 1 1 1 + 29 0.670816589761385 0.666116135870306 -0.005795465849680 1 1 1 + 29 0.834308440494309 0.834391825391920 0.005871125744493 1 1 1 + 29 0.832192336459864 0.670817031986519 0.248600301736332 1 1 1 + 29 0.662757705295209 0.837177687181670 0.254379989199533 1 1 1 + 29 0.671481043174104 0.663318161022387 0.497879032662197 1 1 1 + 29 0.837421543142770 0.828262564592295 0.499354100251239 1 1 1 + 29 0.831976795966637 0.669364149126548 0.754696434260443 1 1 1 + 29 0.667459751757698 0.837034401547912 0.756025984790452 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.230987666451527 -0.123374342791971 0.547829876433165 + 29 0.073404211235674 0.570153285025478 -0.230002704582940 + 29 -0.532179804367664 -0.060034893587208 0.227473600950773 + 29 0.362938666214579 -0.571701944451989 0.384795602196007 + 29 -0.089020026969824 0.292882009921389 -0.553537998649247 + 29 -0.443355769811949 -0.169604889401979 -0.316509855120857 + 29 0.395049846297458 -0.106240386007861 -0.422945148252004 + 29 0.309594288899850 0.346053937229278 -0.398801439777352 + 29 -0.201343457220950 -0.056962886383706 -0.185004580067218 + 29 -0.379220192740782 -0.310296693137809 0.346210597063078 + 29 0.724241928095208 0.002417255675289 0.155078836465838 + 29 0.264475243901333 0.343198215773498 0.011204550467336 + 29 0.125945852658220 0.171931263983237 0.644949102135007 + 29 -0.227263639597999 -0.361199978727742 0.006172702612875 + 29 0.158510699678764 0.122160932815580 -0.198462417564200 + 29 -0.438894806332253 -0.524763252055921 -0.214993859040833 + 29 0.023734919448901 0.388844683229378 -0.295727902720598 + 29 -0.331533654802454 -0.401204224723551 -0.207501907239318 + 29 0.114654940125788 -0.154835134961453 0.230713535531365 + 29 -0.370188059754653 0.091128354942787 0.112205521968736 + 29 -0.285589476578464 -0.057504145930829 0.037444598717714 + 29 0.417801909031793 0.263408873234626 -0.293808814088488 + 29 -0.518015562974733 0.056716196615679 0.260301514180455 + 29 -0.185149325494400 -0.054981662625864 -0.205297737642891 + 29 0.274390245232415 0.463175310195124 0.006196530805370 + 29 0.492147531501192 -0.381027688094326 -0.363768445832063 + 29 0.432416161889981 -0.770804162219043 -0.381933877494008 + 29 -0.486489326806979 0.454764627274603 0.073091842072825 + 29 -0.057950224330265 -0.320211847371008 0.204169770521864 + 29 0.489358143438121 0.207881133409243 -0.204593564489564 + 29 0.256839206386016 -0.293338031643831 -0.162885600558381 + 29 -0.082448442164442 -0.445602809291788 0.389829090020575 + 29 -0.478307848460221 -0.432699207812807 0.414936974535691 + 29 0.086858943861826 -0.138736603300568 0.173064981183265 + 29 0.257187550720405 0.026164923343185 -0.280375442739296 + 29 -0.090104047864952 0.041699992949255 0.315958894470009 + 29 0.022700265246984 0.574186748507741 -0.397863009689495 + 29 -0.368150822365092 -0.595198782565507 0.523370007962044 + 29 0.431211481648162 0.431441615099845 -0.367306409549240 + 29 0.550329856601207 -0.040799194499920 -0.258553779234784 + 29 0.530117618932261 0.286541083781257 0.212970150537454 + 29 0.191299069959769 0.118868246750412 0.504734149440900 + 29 -0.458271075776306 0.183622811166603 -0.073374405258229 + 29 0.283076802271031 0.067012944066213 0.530466376639992 + 29 0.360948009962472 -0.209445736357553 -0.106342142386102 + 29 -0.477348821442651 0.460158212192245 -0.439395865258149 + 29 -0.533682367379704 -0.437731149941557 0.221101447818895 + 29 0.260797353222692 0.145233236853918 -0.141368711382492 + 29 -0.458264345862478 0.083895936869851 -0.366323910498970 + 29 -0.186653543444097 0.093829073858672 0.469719859532893 + 29 0.122411258670114 0.172953162282856 -0.396897266455344 + 29 -0.351886327652888 0.116649442675691 -0.097201999714344 + 29 0.075974672962482 0.172264281385734 -0.093724587418919 + 29 0.115311782250596 -0.267079741748763 -0.001604622579859 + 29 -0.543600057688351 -0.502435542777254 -0.146806288444100 + 29 -0.252750103277855 0.265891884406684 0.520141435162557 + 29 0.212831703694465 -0.552347539637577 0.285484359703861 + 29 0.361466759443302 -0.201356882722880 0.019677964334357 + 29 -0.450283630204201 -0.260392370215312 -0.577612411825429 + 29 -0.301928426616905 0.157177104829121 -0.296968957035122 + 29 -0.602744052404185 0.164168478284860 0.535167902950562 + 29 0.265700037247309 0.053808545151227 0.112535039494627 + 29 0.503677387372291 0.460714675943131 0.065777650551699 + 29 -0.338901725211232 0.174255348504027 -0.567948532430082 + 29 0.401915441979228 -0.038558713844559 -0.386214433462567 + 29 0.218522638722431 -0.111375805682142 0.266525797055841 + 29 -0.024896698445923 0.430598536949639 0.056674423418509 + 29 -0.569333648453474 0.448478941645439 0.126849455411638 + 29 0.584269490379002 -0.356782866707690 -0.112360420229186 + 29 0.588939975033703 -0.474338173926902 0.006078255897624 + 29 -0.186948206457056 0.240283214438322 0.190024069623850 + 29 0.202952060631785 0.619003068929210 0.527689404487533 + Velocity (bohr/fs) + 29 -0.000875794079064 -0.000467706665760 0.001300429693124 + 29 -0.001522632443284 0.002541506583419 -0.001984227151237 + 29 -0.002539138856632 -0.002037848556982 -0.000203044482475 + 29 0.002203849321044 -0.001300162988700 0.002180972769496 + 29 -0.003097311474969 0.000493037213446 -0.003176033794782 + 29 -0.001512892891998 -0.001932822371228 -0.000784619697706 + 29 0.002099132520690 -0.001496415206064 -0.002410155314381 + 29 0.001329792431670 0.000131326257455 -0.002695857467122 + 29 -0.000948846450535 -0.002677741087642 0.001135652971838 + 29 -0.003289360130849 -0.002928276519538 0.002933679003802 + 29 0.002287245304051 0.000282587767061 0.003660161063185 + 29 0.001480878175352 0.002369776651471 0.001227288517208 + 29 0.000393623801568 0.000479456538311 0.002013841433972 + 29 -0.001322640680898 -0.001012304766228 0.002783266842626 + 29 0.003487296419554 0.000378751056633 -0.001691406835924 + 29 -0.002604260180039 -0.002946785545399 0.000586082186496 + 29 -0.000715920233895 0.002822133651060 -0.001323634165648 + 29 -0.001454600447676 -0.001878471124863 -0.000935309069756 + 29 0.001464006372606 -0.000213530990724 0.003077217288003 + 29 -0.001454402102910 -0.000959353391680 0.001837308867847 + 29 -0.001013102298075 -0.001190783264383 0.002010663457378 + 29 0.003162557661118 0.000195651146364 -0.000505273140685 + 29 -0.003085918308461 -0.001709026888587 0.002491169619421 + 29 -0.000668647935549 0.002356967260446 -0.002862086729291 + 29 0.001159628038352 0.002979553605393 0.001645604200122 + 29 0.002234389889191 -0.002140093238607 -0.003640873193516 + 29 0.002086515214441 -0.002061988187351 -0.002165172806087 + 29 -0.002410022937552 0.000816899470135 0.002341678661179 + 29 0.001443717782280 0.000660475858868 -0.000029152998367 + 29 0.002900749806911 0.001789303290901 -0.001279943297086 + 29 0.002676949148390 -0.001716109757483 -0.003224594375407 + 29 0.001269690257113 -0.002563757391304 0.000469002881378 + 29 -0.002014949292957 -0.003544855618371 0.002850626945044 + 29 0.000475511486568 -0.001499155859876 0.002075510096281 + 29 0.001518315279810 -0.000571720755502 -0.003392093496189 + 29 -0.000438281741436 0.000617346290005 0.001684454341513 + 29 0.001910024561951 0.002145752069843 -0.001219137324140 + 29 -0.001963404498356 -0.002950593447894 0.001943115629754 + 29 0.001522959036407 0.001744263775377 0.001399685729235 + 29 0.001658680365329 -0.000954748705454 0.003331962736083 + 29 0.002208010901040 0.002186306551772 0.003282478140578 + 29 0.001491358268273 -0.000177684393015 0.002935289747329 + 29 -0.001577746709670 0.000516133245827 0.001897833483643 + 29 0.000641721139168 0.001585614693809 0.002821181028561 + 29 0.001823987868935 -0.002426691538616 0.002575699361039 + 29 -0.001204313761881 0.001693457017738 -0.001081662943363 + 29 -0.002142064477658 -0.001984301347606 0.002683342703308 + 29 0.002941734566673 0.000387027709648 0.001221226783300 + 29 -0.002016934097387 0.000622824757831 -0.002864908946613 + 29 0.000167963117341 -0.001198565350176 0.001528952039534 + 29 -0.001882345481105 0.001609013119506 -0.002792866042256 + 29 -0.003138995085011 -0.000025190664907 -0.001007635317056 + 29 0.001810624654521 0.001650162029198 -0.001291565826208 + 29 -0.001052276752423 0.000537558308841 0.000297481700351 + 29 -0.003045234054155 -0.002496206681647 -0.001244136312152 + 29 0.000960082267482 0.002883226105655 0.002029870088022 + 29 0.002466089128347 -0.001664377111422 0.000262041530232 + 29 0.003059176952369 -0.000539135082516 0.001931059992238 + 29 -0.003280864538135 -0.002168159721291 -0.001090513379737 + 29 -0.001957221229597 0.001581399367263 -0.002047599746452 + 29 -0.002178274142316 0.002334211359468 0.002800260982146 + 29 0.001275019564124 -0.000532790195517 -0.001902513515562 + 29 0.001520242391980 0.002330032308619 0.000889221574287 + 29 -0.000658224013265 0.002190423657522 -0.002502948143486 + 29 0.002369661379225 -0.000332239810288 -0.002161347485943 + 29 0.000303727060426 0.001044922093471 0.002485355599693 + 29 -0.000831647257511 0.002324505578518 -0.000840349113368 + 29 -0.001850312235610 0.002042356970371 0.001985477874413 + 29 0.002456163361722 -0.001818837906682 -0.000827366900352 + 29 0.001938885947831 -0.002919528484718 -0.000365775354282 + 29 -0.000672016566559 0.001576523775808 0.002037390073748 + 29 0.000169263301649 0.001569389260709 0.001984842966930 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459029E+06 + 29 0.1661373941E+03 -0.1678553036E+04 0.1899878650E+02 + 29 0.1661716794E+03 -0.1678494129E+04 0.1900026604E+02 + 29 0.1661718990E+03 -0.1678441266E+04 0.1900015196E+02 + 29 0.1661859082E+03 -0.1678395529E+04 0.1900104893E+02 + 29 0.1662023980E+03 -0.1678421908E+04 0.1900099535E+02 + 29 0.1661941192E+03 -0.1678277850E+04 0.1900073275E+02 + 29 0.1661477423E+03 -0.1678611082E+04 0.1900053260E+02 + 29 0.1661473079E+03 -0.1678633387E+04 0.1899801638E+02 + 29 0.1661658474E+03 -0.1678418668E+04 0.1899896993E+02 + 29 0.1661424101E+03 -0.1678868278E+04 0.1899832394E+02 + 29 0.1662059869E+03 -0.1678337113E+04 0.1900210698E+02 + 29 0.1661567235E+03 -0.1678520119E+04 0.1899963981E+02 + 29 0.1661782349E+03 -0.1678333423E+04 0.1900045308E+02 + 29 0.1661728746E+03 -0.1678300570E+04 0.1900057790E+02 + 29 0.1661685150E+03 -0.1678456812E+04 0.1899958604E+02 + 29 0.1662155873E+03 -0.1678353576E+04 0.1900191331E+02 + 29 0.1661851976E+03 -0.1678396914E+04 0.1900030841E+02 + 29 0.1661278587E+03 -0.1678565795E+04 0.1900017425E+02 + 29 0.1661455692E+03 -0.1678595531E+04 0.1899845245E+02 + 29 0.1661918932E+03 -0.1678287491E+04 0.1899934246E+02 + 29 0.1661735006E+03 -0.1678323619E+04 0.1899946772E+02 + 29 0.1661696218E+03 -0.1678565587E+04 0.1899827604E+02 + 29 0.1661296445E+03 -0.1678785189E+04 0.1899884061E+02 + 29 0.1661535809E+03 -0.1678387637E+04 0.1900051783E+02 + 29 0.1661367864E+03 -0.1678748495E+04 0.1899715700E+02 + 29 0.1661920819E+03 -0.1678438317E+04 0.1900174228E+02 + 29 0.1662157854E+03 -0.1678331898E+04 0.1900220049E+02 + 29 0.1661566635E+03 -0.1678597792E+04 0.1899852085E+02 + 29 0.1661723775E+03 -0.1678176132E+04 0.1900111799E+02 + 29 0.1661306863E+03 -0.1678657162E+04 0.1899854108E+02 + 29 0.1661911430E+03 -0.1678395840E+04 0.1900089726E+02 + 29 0.1661372424E+03 -0.1678588734E+04 0.1899894376E+02 + 29 0.1661666414E+03 -0.1678613997E+04 0.1900165829E+02 + 29 0.1661566616E+03 -0.1678339604E+04 0.1900111265E+02 + 29 0.1661648480E+03 -0.1678418547E+04 0.1899976749E+02 + 29 0.1661795675E+03 -0.1678320643E+04 0.1899890629E+02 + 29 0.1661975332E+03 -0.1678446586E+04 0.1899931219E+02 + 29 0.1662425980E+03 -0.1678336285E+04 0.1900226071E+02 + 29 0.1661848411E+03 -0.1678321031E+04 0.1900004554E+02 + 29 0.1661561039E+03 -0.1678383862E+04 0.1900044107E+02 + 29 0.1661572197E+03 -0.1678585092E+04 0.1900144241E+02 + 29 0.1661947305E+03 -0.1678336307E+04 0.1900040135E+02 + 29 0.1661678197E+03 -0.1678422678E+04 0.1899883092E+02 + 29 0.1661955486E+03 -0.1678309287E+04 0.1900124786E+02 + 29 0.1661680467E+03 -0.1678477906E+04 0.1899946133E+02 + 29 0.1661868080E+03 -0.1678364080E+04 0.1900069254E+02 + 29 0.1661584578E+03 -0.1678549575E+04 0.1900064116E+02 + 29 0.1661481713E+03 -0.1678536055E+04 0.1899870142E+02 + 29 0.1662209257E+03 -0.1678181081E+04 0.1900127669E+02 + 29 0.1661685766E+03 -0.1678389444E+04 0.1899895841E+02 + 29 0.1661824607E+03 -0.1678443789E+04 0.1899866483E+02 + 29 0.1661941808E+03 -0.1678246300E+04 0.1900114213E+02 + 29 0.1661574255E+03 -0.1678335341E+04 0.1899970787E+02 + 29 0.1661201405E+03 -0.1678497192E+04 0.1899793943E+02 + 29 0.1661483267E+03 -0.1678580027E+04 0.1900066359E+02 + 29 0.1661805194E+03 -0.1678343801E+04 0.1900102525E+02 + 29 0.1661997016E+03 -0.1678236882E+04 0.1900101257E+02 + 29 0.1661461038E+03 -0.1678477580E+04 0.1899947609E+02 + 29 0.1661503199E+03 -0.1678724870E+04 0.1899963621E+02 + 29 0.1661334605E+03 -0.1678510345E+04 0.1900028320E+02 + 29 0.1661818678E+03 -0.1678530933E+04 0.1900047872E+02 + 29 0.1661533494E+03 -0.1678393336E+04 0.1899852222E+02 + 29 0.1661787813E+03 -0.1678387822E+04 0.1900132723E+02 + 29 0.1661848201E+03 -0.1678487552E+04 0.1899933798E+02 + 29 0.1661527851E+03 -0.1678526853E+04 0.1899958401E+02 + 29 0.1661880875E+03 -0.1678293530E+04 0.1899949732E+02 + 29 0.1661711400E+03 -0.1678251585E+04 0.1900154442E+02 + 29 0.1661726242E+03 -0.1678471117E+04 0.1899961298E+02 + 29 0.1661339783E+03 -0.1678724506E+04 0.1899838189E+02 + 29 0.1661905504E+03 -0.1678351585E+04 0.1900185701E+02 + 29 0.1661856815E+03 -0.1678393317E+04 0.1899876177E+02 + 29 0.1661677452E+03 -0.1678489317E+04 0.1899974651E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2000000000E+02, Etot,Ep,Ek (eV) = -0.3576808662E+06 -0.3576815833E+06 0.7170841462E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2000000000E+02 0.77050E+02 0.30000E+03 0.27744E+03 0.10000E+03 0.55488E+04 + TOTAL MOMENTUM + 0.40672E+00 -0.38060E+00 0.17168E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1855550215E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732897E+03 -0.526311E+00 -0.184193E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.526310E+00 0.732912E+03 -0.264125E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.184197E+00 -0.264138E+00 0.733145E+03 + Pressure Internal(Hartree/bohr^3) + -0.4669206310E-02 0.3353069652E-05 0.1173488460E-05 + 0.3353069652E-05 -0.4669303298E-02 0.1682753113E-05 + 0.1173488460E-05 0.1682753113E-05 -0.4670788821E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998186780107414 0.999018592985278 0.004908170326622 1 1 1 + 29 0.164834769823307 0.171614253595853 0.995064291432414 1 1 1 + 29 0.161824169035471 0.997086563520891 0.250546902501496 1 1 1 + 29 0.003923514785437 0.163365073883305 0.255907499876473 1 1 1 + 29 0.995570796663108 0.001458888001066 0.491343506372896 1 1 1 + 29 0.163416800360505 0.163580176326378 0.497149852133264 1 1 1 + 29 0.170575801339071 0.997699173743661 0.743437402858662 1 1 1 + 29 0.002645308101785 0.167806270184689 0.742946512792622 1 1 1 + 29 0.998147575676861 0.329597691762354 0.001516440658004 1 1 1 + 29 0.161196916734636 0.495183859825012 0.007334879761464 1 1 1 + 29 0.171697410945131 0.333729070804665 0.257996366195671 1 1 1 + 29 0.002731574146142 0.504157330023052 0.252536520650434 1 1 1 + 29 0.000895391479738 0.334436026953964 0.506728258780206 1 1 1 + 29 0.164285335739341 0.497673818492194 0.505628627668147 1 1 1 + 29 0.171765701891717 0.334152291348483 0.745809563110359 1 1 1 + 29 0.995344211724117 0.494638898808954 0.750312353882738 1 1 1 + 29 0.999080546460101 0.671502352796253 0.996140978374417 1 1 1 + 29 0.163789293399057 0.829720964624140 0.997255798028867 1 1 1 + 29 0.168949073196173 0.665956588448422 0.257138689159552 1 1 1 + 29 0.997056692211967 0.832300215643476 0.254134390153879 1 1 1 + 29 0.997858908257375 0.664894895748776 0.504221965189582 1 1 1 + 29 0.172052224671842 0.834316563613875 0.497818034144691 1 1 1 + 29 0.161100490379428 0.664502008790011 0.756072023859695 1 1 1 + 29 0.998615389783676 0.836337938830824 0.743442206698423 1 1 1 + 29 0.335647037657011 0.005279090617428 0.003336717876937 1 1 1 + 29 0.504350507720173 0.162773175107367 0.991129543737378 1 1 1 + 29 0.503994996031851 0.995136426075433 0.244111362982250 1 1 1 + 29 0.328734949236501 0.169010310253875 0.255045294956831 1 1 1 + 29 0.335111553655904 0.000006885296296 0.500792839560345 1 1 1 + 29 0.505236587826824 0.169637018172060 0.496628833660004 1 1 1 + 29 0.504296997158433 0.996933026014164 0.742863105556020 1 1 1 + 29 0.334800447353478 0.161995446269635 0.752580558124862 1 1 1 + 29 0.329322403646482 0.327413335193357 0.007455307884174 1 1 1 + 29 0.500864628509592 0.497646421462425 0.004866060578554 1 1 1 + 29 0.502730412882284 0.332630276795000 0.242081264393095 1 1 1 + 29 0.332495063882600 0.500939677854279 0.254657961520955 1 1 1 + 29 0.335974370831268 0.337789370196612 0.495919323395056 1 1 1 + 29 0.496363446114967 0.494433182409137 0.506064287460234 1 1 1 + 29 0.503240658337787 0.336841465920432 0.751335774280207 1 1 1 + 29 0.337057222739115 0.498598113116131 0.755650502113546 1 1 1 + 29 0.337757130239688 0.670401048066503 0.007504077525362 1 1 1 + 29 0.502520325965501 0.833402512077839 0.007953896628320 1 1 1 + 29 0.496623299499546 0.667861486322835 0.253551004651916 1 1 1 + 29 0.334989683643129 0.835630712927559 0.257814887315210 1 1 1 + 29 0.336765620947665 0.662857083482915 0.504756644180042 1 1 1 + 29 0.497059851364926 0.836882687302999 0.495994559154115 1 1 1 + 29 0.495644434483507 0.662771921993487 0.756379696226110 1 1 1 + 29 0.337997979128843 0.834270470120249 0.751884306750617 1 1 1 + 29 0.662730228228897 0.001060242838313 0.992743598748136 1 1 1 + 29 0.833041106931369 0.165317587959551 0.005001767383590 1 1 1 + 29 0.831159036292227 0.002642522085753 0.242796976264752 1 1 1 + 29 0.661519619086630 0.166938326165731 0.247526887616590 1 1 1 + 29 0.669276312366375 0.002687642223308 0.497004331170493 1 1 1 + 29 0.832250726078163 0.166663978579742 0.500589361520681 1 1 1 + 29 0.827770925375879 0.995269802682745 0.746876514466576 1 1 1 + 29 0.667274981830419 0.171242678724538 0.756136747718497 1 1 1 + 29 0.670535125536983 0.329612244428056 0.001712390358383 1 1 1 + 29 0.838433057164797 0.498728457651532 0.004039377592702 1 1 1 + 29 0.827676313233173 0.329717635245850 0.245453044512545 1 1 1 + 29 0.663242286304068 0.502542709914344 0.244679515505293 1 1 1 + 29 0.662117781814090 0.336919892078138 0.507809511381344 1 1 1 + 29 0.835759197358752 0.499420520195958 0.496635141782312 1 1 1 + 29 0.836716062531455 0.337690832467317 0.752053466427137 1 1 1 + 29 0.664849602917855 0.503438357041624 0.742626661275446 1 1 1 + 29 0.670929749561214 0.666100145898313 0.994049921824885 1 1 1 + 29 0.834321777471930 0.834443740961366 0.006050777536602 1 1 1 + 29 0.832151810602186 0.670927781472918 0.248538019115743 1 1 1 + 29 0.662671131774724 0.837274503695926 0.254524409966716 1 1 1 + 29 0.671597161962864 0.663231642483003 0.497819474902837 1 1 1 + 29 0.837512314344794 0.828123001043059 0.499327185613693 1 1 1 + 29 0.831945214686718 0.669439623213541 0.754844003600671 1 1 1 + 29 0.667466617046441 0.837106879931071 0.756166157258997 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001813219892586 -0.000981407014722 0.004908170326622 1 1 1 + 29 0.164834769823307 0.171614253595853 -0.004935708567586 1 1 1 + 29 0.161824169035471 -0.002913436479109 0.250546902501496 1 1 1 + 29 0.003923514785437 0.163365073883305 0.255907499876473 1 1 1 + 29 -0.004429203336893 0.001458888001066 0.491343506372896 1 1 1 + 29 0.163416800360504 0.163580176326378 0.497149852133264 1 1 1 + 29 0.170575801339071 -0.002300826256338 0.743437402858662 1 1 1 + 29 0.002645308101785 0.167806270184689 0.742946512792621 1 1 1 + 29 -0.001852424323140 0.329597691762354 0.001516440658004 1 1 1 + 29 0.161196916734636 0.495183859825011 0.007334879761464 1 1 1 + 29 0.171697410945130 0.333729070804665 0.257996366195671 1 1 1 + 29 0.002731574146143 0.504157330023052 0.252536520650433 1 1 1 + 29 0.000895391479738 0.334436026953965 0.506728258780206 1 1 1 + 29 0.164285335739341 0.497673818492194 0.505628627668147 1 1 1 + 29 0.171765701891717 0.334152291348484 0.745809563110359 1 1 1 + 29 -0.004655788275883 0.494638898808954 0.750312353882738 1 1 1 + 29 -0.000919453539899 0.671502352796253 -0.003859021625583 1 1 1 + 29 0.163789293399058 0.829720964624141 -0.002744201971133 1 1 1 + 29 0.168949073196173 0.665956588448422 0.257138689159553 1 1 1 + 29 -0.002943307788033 0.832300215643476 0.254134390153879 1 1 1 + 29 -0.002141091742624 0.664894895748776 0.504221965189582 1 1 1 + 29 0.172052224671842 0.834316563613875 0.497818034144691 1 1 1 + 29 0.161100490379427 0.664502008790010 0.756072023859694 1 1 1 + 29 -0.001384610216323 0.836337938830824 0.743442206698423 1 1 1 + 29 0.335647037657011 0.005279090617428 0.003336717876937 1 1 1 + 29 0.504350507720173 0.162773175107367 -0.008870456262621 1 1 1 + 29 0.503994996031851 -0.004863573924567 0.244111362982251 1 1 1 + 29 0.328734949236502 0.169010310253875 0.255045294956831 1 1 1 + 29 0.335111553655904 0.000006885296297 0.500792839560345 1 1 1 + 29 0.505236587826824 0.169637018172060 0.496628833660004 1 1 1 + 29 0.504296997158433 -0.003066973985836 0.742863105556020 1 1 1 + 29 0.334800447353478 0.161995446269635 0.752580558124863 1 1 1 + 29 0.329322403646482 0.327413335193357 0.007455307884174 1 1 1 + 29 0.500864628509593 0.497646421462426 0.004866060578554 1 1 1 + 29 0.502730412882284 0.332630276795001 0.242081264393095 1 1 1 + 29 0.332495063882600 0.500939677854279 0.254657961520955 1 1 1 + 29 0.335974370831268 0.337789370196611 0.495919323395056 1 1 1 + 29 0.496363446114968 0.494433182409137 0.506064287460234 1 1 1 + 29 0.503240658337787 0.336841465920432 0.751335774280207 1 1 1 + 29 0.337057222739115 0.498598113116131 0.755650502113545 1 1 1 + 29 0.337757130239688 0.670401048066503 0.007504077525362 1 1 1 + 29 0.502520325965500 0.833402512077838 0.007953896628319 1 1 1 + 29 0.496623299499546 0.667861486322835 0.253551004651915 1 1 1 + 29 0.334989683643128 0.835630712927559 0.257814887315210 1 1 1 + 29 0.336765620947665 0.662857083482914 0.504756644180043 1 1 1 + 29 0.497059851364926 0.836882687303000 0.495994559154115 1 1 1 + 29 0.495644434483508 0.662771921993488 0.756379696226110 1 1 1 + 29 0.337997979128842 0.834270470120249 0.751884306750617 1 1 1 + 29 0.662730228228896 0.001060242838313 -0.007256401251864 1 1 1 + 29 0.833041106931369 0.165317587959550 0.005001767383589 1 1 1 + 29 0.831159036292227 0.002642522085753 0.242796976264753 1 1 1 + 29 0.661519619086630 0.166938326165731 0.247526887616590 1 1 1 + 29 0.669276312366375 0.002687642223308 0.497004331170492 1 1 1 + 29 0.832250726078163 0.166663978579742 0.500589361520681 1 1 1 + 29 0.827770925375879 -0.004730197317255 0.746876514466576 1 1 1 + 29 0.667274981830418 0.171242678724538 0.756136747718496 1 1 1 + 29 0.670535125536983 0.329612244428056 0.001712390358383 1 1 1 + 29 0.838433057164797 0.498728457651532 0.004039377592702 1 1 1 + 29 0.827676313233172 0.329717635245850 0.245453044512545 1 1 1 + 29 0.663242286304068 0.502542709914344 0.244679515505293 1 1 1 + 29 0.662117781814090 0.336919892078138 0.507809511381345 1 1 1 + 29 0.835759197358752 0.499420520195958 0.496635141782312 1 1 1 + 29 0.836716062531455 0.337690832467317 0.752053466427137 1 1 1 + 29 0.664849602917855 0.503438357041624 0.742626661275446 1 1 1 + 29 0.670929749561213 0.666100145898312 -0.005950078175115 1 1 1 + 29 0.834321777471930 0.834443740961365 0.006050777536602 1 1 1 + 29 0.832151810602186 0.670927781472918 0.248538019115743 1 1 1 + 29 0.662671131774724 0.837274503695926 0.254524409966716 1 1 1 + 29 0.671597161962863 0.663231642483003 0.497819474902837 1 1 1 + 29 0.837512314344794 0.828123001043059 0.499327185613693 1 1 1 + 29 0.831945214686717 0.669439623213541 0.754844003600671 1 1 1 + 29 0.667466617046441 0.837106879931071 0.756166157258997 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.236382397199862 -0.124240933045029 0.557459341927992 + 29 0.071740972834202 0.583744205223826 -0.235525259137272 + 29 -0.544047789929832 -0.062056137979689 0.228963253461519 + 29 0.373133516470018 -0.581849619145616 0.394526760169661 + 29 -0.091141135171354 0.296389134247438 -0.564501902368059 + 29 -0.451583590442009 -0.171711922413376 -0.324820504641195 + 29 0.401982434176878 -0.110116780965899 -0.433259067977284 + 29 0.316090419447597 0.350393550085409 -0.408813311532583 + 29 -0.202329774834752 -0.062170232062337 -0.187067973461598 + 29 -0.387118547408262 -0.313945276946293 0.352519277562508 + 29 0.737515064799280 0.001785291614567 0.159711742100019 + 29 0.269540166875623 0.349100657547126 0.011733642246738 + 29 0.128544650082571 0.176330258523219 0.656816117744666 + 29 -0.233724423512184 -0.368736562194091 0.009147974100031 + 29 0.166193448577575 0.126630993842872 -0.204201345439701 + 29 -0.450338316636104 -0.536679174766641 -0.219140875598245 + 29 0.025156175356899 0.398810645690526 -0.303193876703150 + 29 -0.337360084608771 -0.410504014461314 -0.211737790613748 + 29 0.117821322885817 -0.156879701976652 0.236897448214308 + 29 -0.380441659093384 0.091546325510477 0.118441291946995 + 29 -0.291403423038526 -0.059651114931662 0.040160360594828 + 29 0.427035859124412 0.267238671488244 -0.301019587331957 + 29 -0.528296199829999 0.057304785272377 0.267289913408117 + 29 -0.190087222009645 -0.052535069493004 -0.214662105463732 + 29 0.280456109227384 0.473714883457273 0.008477222196517 + 29 0.502043016447399 -0.392162397711423 -0.371980554011770 + 29 0.441010660494063 -0.786281339020197 -0.392080615161240 + 29 -0.495127126378623 0.464474730978367 0.076429628839726 + 29 -0.056808011996985 -0.324845468670913 0.207358795483849 + 29 0.500332954617495 0.212328564154554 -0.212331036950771 + 29 0.264632002971855 -0.302687323806545 -0.170233498328405 + 29 -0.081004581258728 -0.456489201873135 0.395924936199023 + 29 -0.486526663361473 -0.441093206552925 0.421505638648196 + 29 0.090784595215097 -0.146224155069674 0.179158069613628 + 29 0.263016872092294 0.024381881211644 -0.292765396390240 + 29 -0.091562663015883 0.043628069541931 0.324678950769466 + 29 0.022933649942693 0.585411922692362 -0.406614667994173 + 29 -0.376529992643708 -0.609915481095341 0.531810544953889 + 29 0.438602032654214 0.441020700728477 -0.371966193112314 + 29 0.561954443171754 -0.042903508265845 -0.258937302948354 + 29 0.540411647610384 0.291789372848640 0.217287460437585 + 29 0.196667061064354 0.120649664232594 0.517479511732803 + 29 -0.467858906837151 0.186958964335113 -0.074225145298340 + 29 0.286099822616682 0.071242349293655 0.542738886581088 + 29 0.369825155487942 -0.219662018104654 -0.106407217647550 + 29 -0.486147746990094 0.470092952104186 -0.447071313443596 + 29 -0.543622671174460 -0.444908246740859 0.224238701415052 + 29 0.268656542852860 0.146421598251425 -0.142437679578325 + 29 -0.470528406629559 0.087017909436033 -0.376358980934480 + 29 -0.188990448551212 0.093730601219618 0.480471488211147 + 29 0.120596500122095 0.177093114723002 -0.407658272552110 + 29 -0.365731817982097 0.119965921543481 -0.097906125004254 + 29 0.082426613294327 0.176683498974045 -0.097290848043452 + 29 0.114291554131852 -0.271959251756422 -0.001255661745159 + 29 -0.555005742793346 -0.513052556151759 -0.150034422762084 + 29 -0.257353375551594 0.275683845101676 0.535145944674294 + 29 0.220433893284868 -0.565718411458843 0.289699187052343 + 29 0.371299522308356 -0.205061848221580 0.019497274802502 + 29 -0.459538291271587 -0.266565858347551 -0.587858099071366 + 29 -0.312229358386214 0.162121382515441 -0.305507783367709 + 29 -0.615349508391803 0.169468582844808 0.547207425458688 + 29 0.272811489710080 0.053818167173504 0.111518530106922 + 29 0.515113772102183 0.473400914348296 0.067916441752070 + 29 -0.346055126286512 0.178924976423188 -0.581258086047417 + 29 0.412762858630023 -0.038277831125836 -0.395599351812943 + 29 0.223673224262818 -0.112138734091034 0.276954408019364 + 29 -0.026136286066982 0.444127372776917 0.055444986482299 + 29 -0.583657586865965 0.460654394422930 0.131225112491337 + 29 0.594335618891493 -0.364719545965920 -0.112556521282271 + 29 0.603586601501363 -0.485667347186249 0.004192883410658 + 29 -0.192597021282370 0.246946638114485 0.197563828077809 + 29 0.205374201589232 0.634202803103467 0.539082046996232 + Velocity (bohr/fs) + 29 -0.000816687163596 -0.000436426444151 0.001153377860452 + 29 -0.001557914139687 0.002399153343768 -0.001935839748489 + 29 -0.002407958640391 -0.002039469942644 -0.000270750359631 + 29 0.002118536948874 -0.001146152096637 0.002089210551664 + 29 -0.003100554759144 0.000412749547817 -0.003044833507237 + 29 -0.001398164738989 -0.001901853973391 -0.000699578215465 + 29 0.002004045729799 -0.001479342618602 -0.002309472825849 + 29 0.001252147817730 0.000032178759037 -0.002604873223437 + 29 -0.000899609789635 -0.002685823861637 0.001199994295292 + 29 -0.003209922935856 -0.002865915684435 0.002860632419944 + 29 0.002098119113967 0.000284647188012 0.003649307253722 + 29 0.001417871730835 0.002292338687305 0.001235557157910 + 29 0.000360653883852 0.000433779963603 0.001845197929149 + 29 -0.001268668023590 -0.000916638943239 0.002807308410212 + 29 0.003473383323629 0.000346462263119 -0.001649319008103 + 29 -0.002500647564328 -0.002821581114364 0.000654185984594 + 29 -0.000729719482093 0.002735217314154 -0.001249789084985 + 29 -0.001371904780334 -0.001779187809128 -0.000883700979955 + 29 0.001444304717216 -0.000170614232373 0.003038837983071 + 29 -0.001359923124625 -0.000994732129575 0.001821391646609 + 29 -0.000939489323665 -0.001185127145304 0.002018440682823 + 29 0.003070609685408 0.000121008753467 -0.000424299851895 + 29 -0.002964207020586 -0.001741580282825 0.002438617515637 + 29 -0.000620867500861 0.002394694066784 -0.002828546903098 + 29 0.001090589203169 0.002872611204163 0.001659009349784 + 29 0.002112160322659 -0.002048829380211 -0.003569160443545 + 29 0.001980297901214 -0.001856996854183 -0.002074026651065 + 29 -0.002291262255819 0.000692104570732 0.002342211738201 + 29 0.001473875228226 0.000759683710561 -0.000088745758896 + 29 0.002785453448646 0.001745609681833 -0.001231919262998 + 29 0.002627031361113 -0.001646383732640 -0.003206990718584 + 29 0.001305225269256 -0.002457909297950 0.000360167458568 + 29 -0.001894881495809 -0.003452339690332 0.002756947128810 + 29 0.000454390614775 -0.001472220585137 0.002044315405241 + 29 0.001457652635321 -0.000584398665948 -0.003341472796687 + 29 -0.000416229843051 0.000610869479386 0.001607999311040 + 29 0.001921460941950 0.001998844571570 -0.001114677831897 + 29 -0.001874583563050 -0.002804716043361 0.001809347849727 + 29 0.001411947464894 0.001634957601909 0.001519445519246 + 29 0.001513999038604 -0.000951688326200 0.003437978825354 + 29 0.002074529067668 0.002123565651736 0.003251418839930 + 29 0.001449502237069 -0.000213884351400 0.002815631337753 + 29 -0.001459134391572 0.000467585335358 0.001937007595710 + 29 0.000565732187898 0.001580640995224 0.002693096482987 + 29 0.001735856701512 -0.002387726777305 0.002630657352674 + 29 -0.001076793449354 0.001575341973166 -0.000964088902673 + 29 -0.002006984021041 -0.001875792119939 0.002644458761831 + 29 0.002893163430570 0.000348638707809 0.001273652478963 + 29 -0.001902080085913 0.000604063264563 -0.002784878373463 + 29 0.000223692631540 -0.001236904297788 0.001406411313121 + 29 -0.001935125678854 0.001573732504672 -0.002703237673397 + 29 -0.003065162344625 -0.000059534031780 -0.000989015728982 + 29 0.001804869250495 0.001615427840611 -0.001276213999964 + 29 -0.001095296186469 0.000620325383183 0.000300699628771 + 29 -0.002915601386908 -0.002373376561040 -0.001213083486528 + 29 0.001042663531591 0.002832355913791 0.001896905119396 + 29 0.002426896626247 -0.001518916144189 0.000181605858426 + 29 0.002982407965923 -0.000485638563968 0.001943625719055 + 29 -0.003180665524231 -0.002112652475751 -0.000932807214736 + 29 -0.001887155593314 0.001550290310670 -0.001980070207381 + 29 -0.002023241905274 0.002308135552247 0.002670657357810 + 29 0.001209423529150 -0.000553328448445 -0.001952751864000 + 29 0.001387731531584 0.002217363993102 0.000878337418586 + 29 -0.000565702121125 0.002160174771893 -0.002360907389860 + 29 0.002274582532963 -0.000324298036941 -0.002069041061500 + 29 0.000242853409505 0.001086994522990 0.002430458450463 + 29 -0.000832134888216 0.002220345578953 -0.000864435632595 + 29 -0.001701570745487 0.001930576442446 0.001967004641268 + 29 0.002309443861340 -0.001731994456438 -0.000802750493564 + 29 0.001785281193211 -0.002808688119208 -0.000370705584427 + 29 -0.000623646848500 0.001521163075635 0.002000738364355 + 29 0.000112003450349 0.001403553337214 0.001849798016544 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459052E+06 + 29 0.1661381081E+03 -0.1678607445E+04 0.1899926959E+02 + 29 0.1661722330E+03 -0.1678478428E+04 0.1900012676E+02 + 29 0.1661723662E+03 -0.1678440937E+04 0.1900021060E+02 + 29 0.1661864296E+03 -0.1678359938E+04 0.1900084588E+02 + 29 0.1662026454E+03 -0.1678355517E+04 0.1900052662E+02 + 29 0.1661962388E+03 -0.1678302485E+04 0.1900102286E+02 + 29 0.1661472239E+03 -0.1678586116E+04 0.1900040628E+02 + 29 0.1661476374E+03 -0.1678646518E+04 0.1899808790E+02 + 29 0.1661679989E+03 -0.1678490605E+04 0.1899948561E+02 + 29 0.1661406953E+03 -0.1678763383E+04 0.1899724463E+02 + 29 0.1662064332E+03 -0.1678265858E+04 0.1900155326E+02 + 29 0.1661578060E+03 -0.1678540188E+04 0.1899984083E+02 + 29 0.1661795762E+03 -0.1678353631E+04 0.1900071772E+02 + 29 0.1661741312E+03 -0.1678328227E+04 0.1900088088E+02 + 29 0.1661691051E+03 -0.1678462460E+04 0.1899956950E+02 + 29 0.1662164814E+03 -0.1678294184E+04 0.1900153263E+02 + 29 0.1661865633E+03 -0.1678400586E+04 0.1900044362E+02 + 29 0.1661281408E+03 -0.1678603027E+04 0.1900053992E+02 + 29 0.1661458163E+03 -0.1678619099E+04 0.1899864245E+02 + 29 0.1661941600E+03 -0.1678345513E+04 0.1899992208E+02 + 29 0.1661754284E+03 -0.1678385780E+04 0.1900006278E+02 + 29 0.1661705050E+03 -0.1678572627E+04 0.1899833806E+02 + 29 0.1661288046E+03 -0.1678744465E+04 0.1899841736E+02 + 29 0.1661542110E+03 -0.1678417835E+04 0.1900085519E+02 + 29 0.1661369750E+03 -0.1678756862E+04 0.1899702316E+02 + 29 0.1661916965E+03 -0.1678333526E+04 0.1900083795E+02 + 29 0.1662163428E+03 -0.1678238230E+04 0.1900146283E+02 + 29 0.1661576260E+03 -0.1678601222E+04 0.1899837823E+02 + 29 0.1661752117E+03 -0.1678279724E+04 0.1900204744E+02 + 29 0.1661300381E+03 -0.1678639413E+04 0.1899826763E+02 + 29 0.1661911518E+03 -0.1678339443E+04 0.1900042762E+02 + 29 0.1661377500E+03 -0.1678622399E+04 0.1899912884E+02 + 29 0.1661648849E+03 -0.1678484261E+04 0.1900051084E+02 + 29 0.1661583000E+03 -0.1678395034E+04 0.1900159210E+02 + 29 0.1661655636E+03 -0.1678424718E+04 0.1899971577E+02 + 29 0.1661818402E+03 -0.1678398216E+04 0.1899949697E+02 + 29 0.1661992424E+03 -0.1678435667E+04 0.1899913712E+02 + 29 0.1662436938E+03 -0.1678238999E+04 0.1900148529E+02 + 29 0.1661867865E+03 -0.1678355931E+04 0.1900022623E+02 + 29 0.1661573181E+03 -0.1678417349E+04 0.1900062431E+02 + 29 0.1661564532E+03 -0.1678523050E+04 0.1900093130E+02 + 29 0.1661962133E+03 -0.1678339426E+04 0.1900040631E+02 + 29 0.1661691836E+03 -0.1678463255E+04 0.1899914478E+02 + 29 0.1661970285E+03 -0.1678306111E+04 0.1900129239E+02 + 29 0.1661686826E+03 -0.1678487913E+04 0.1899950883E+02 + 29 0.1661883887E+03 -0.1678373538E+04 0.1900077427E+02 + 29 0.1661578933E+03 -0.1678480236E+04 0.1900005772E+02 + 29 0.1661487680E+03 -0.1678582345E+04 0.1899901843E+02 + 29 0.1662232016E+03 -0.1678163808E+04 0.1900117380E+02 + 29 0.1661708382E+03 -0.1678457227E+04 0.1899952465E+02 + 29 0.1661833941E+03 -0.1678442270E+04 0.1899865523E+02 + 29 0.1661962067E+03 -0.1678268455E+04 0.1900134648E+02 + 29 0.1661591681E+03 -0.1678392598E+04 0.1900015235E+02 + 29 0.1661217121E+03 -0.1678618579E+04 0.1899889783E+02 + 29 0.1661472453E+03 -0.1678497339E+04 0.1900003198E+02 + 29 0.1661816054E+03 -0.1678337109E+04 0.1900099894E+02 + 29 0.1662016205E+03 -0.1678240202E+04 0.1900108202E+02 + 29 0.1661460945E+03 -0.1678482476E+04 0.1899955591E+02 + 29 0.1661494311E+03 -0.1678651295E+04 0.1899900806E+02 + 29 0.1661335478E+03 -0.1678526686E+04 0.1900044895E+02 + 29 0.1661813373E+03 -0.1678432430E+04 0.1899965980E+02 + 29 0.1661550019E+03 -0.1678478585E+04 0.1899922025E+02 + 29 0.1661793581E+03 -0.1678368601E+04 0.1900130079E+02 + 29 0.1661858822E+03 -0.1678474673E+04 0.1899918485E+02 + 29 0.1661531181E+03 -0.1678522466E+04 0.1899958924E+02 + 29 0.1661901009E+03 -0.1678345099E+04 0.1900000283E+02 + 29 0.1661725311E+03 -0.1678280601E+04 0.1900198843E+02 + 29 0.1661732908E+03 -0.1678448000E+04 0.1899943107E+02 + 29 0.1661338155E+03 -0.1678711993E+04 0.1899820391E+02 + 29 0.1661911146E+03 -0.1678299694E+04 0.1900158582E+02 + 29 0.1661874979E+03 -0.1678436696E+04 0.1899915733E+02 + 29 0.1661689890E+03 -0.1678488498E+04 0.1899971900E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2100000000E+02, Etot,Ep,Ek (eV) = -0.3576808426E+06 -0.3576815290E+06 0.6864160987E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2100000000E+02 0.73755E+02 0.30000E+03 0.26774E+03 0.10000E+03 0.56225E+04 + TOTAL MOMENTUM + 0.41405E+00 -0.38747E+00 0.17495E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2785945804E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732764E+03 -0.536835E+00 -0.186201E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.536816E+00 0.732770E+03 -0.272661E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.186200E+00 -0.272664E+00 0.733028E+03 + Pressure Internal(Hartree/bohr^3) + -0.4668360113E-02 0.3420058887E-05 0.1186264085E-05 + 0.3420058887E-05 -0.4668402473E-02 0.1737104607E-05 + 0.1186264085E-05 0.1737104607E-05 -0.4670044835E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998148281906848 0.998998005548275 0.004987380673616 1 1 1 + 29 0.164757678120248 0.171728121779144 0.994924005271070 1 1 1 + 29 0.161709590560819 0.996986732505686 0.250524536465281 1 1 1 + 29 0.004025059048883 0.163312792661980 0.256057429401099 1 1 1 + 29 0.995419003715653 0.001477108435078 0.491124887884413 1 1 1 + 29 0.163351219344798 0.163487877094860 0.497101667846612 1 1 1 + 29 0.170671515370702 0.997627215631650 0.743271636492908 1 1 1 + 29 0.002704657461480 0.167805403560061 0.742758706415069 1 1 1 + 29 0.998104762859298 0.329466085413497 0.001606892946005 1 1 1 + 29 0.161041815348321 0.495045159220168 0.007542136722947 1 1 1 + 29 0.171795405073567 0.333743052188898 0.258263803601462 1 1 1 + 29 0.002799396145150 0.504267586694054 0.252627511575570 1 1 1 + 29 0.000912223701804 0.334456120276633 0.506857444663060 1 1 1 + 29 0.164224598625774 0.497631331359952 0.505835551639735 1 1 1 + 29 0.171935299406562 0.334168439253249 0.745690077556846 1 1 1 + 29 0.995224421609837 0.494503934282356 0.750362892722776 1 1 1 + 29 0.999044496106077 0.671634034940267 0.996051993090984 1 1 1 + 29 0.163724205168313 0.829636364635329 0.997192850585673 1 1 1 + 29 0.169019254930110 0.665949296988539 0.257360299539862 1 1 1 + 29 0.996992494085122 0.832250672761083 0.254267463847220 1 1 1 + 29 0.997814757336770 0.664837049232729 0.504370390464081 1 1 1 + 29 0.172200198175043 0.834320645158675 0.497789900274878 1 1 1 + 29 0.160958455479025 0.664415988551570 0.756249053490802 1 1 1 + 29 0.998586194976111 0.836456034198074 0.743235870776386 1 1 1 + 29 0.335698693469909 0.005417003895148 0.003458969649775 1 1 1 + 29 0.504450837656928 0.162675190792567 0.990870241660294 1 1 1 + 29 0.504089269834926 0.995050626814993 0.243962527525789 1 1 1 + 29 0.328625765939214 0.169041089767494 0.255217215957743 1 1 1 + 29 0.335184409473962 0.000046503027482 0.500784121585630 1 1 1 + 29 0.505370030233308 0.169721352267516 0.496540213710180 1 1 1 + 29 0.504424298311039 0.996854201517106 0.742628396271508 1 1 1 + 29 0.334865181070606 0.161877800242544 0.752602967849317 1 1 1 + 29 0.329232647167652 0.327246693267421 0.007654195632097 1 1 1 + 29 0.500886332901084 0.497575065808247 0.005014936933385 1 1 1 + 29 0.502800236180742 0.332601376131714 0.241837922377763 1 1 1 + 29 0.332475240992917 0.500969404615595 0.254773137156052 1 1 1 + 29 0.336068673667047 0.337883546696499 0.495841385724860 1 1 1 + 29 0.496273918852982 0.494299558791125 0.506192139979559 1 1 1 + 29 0.503307007658564 0.336918761991024 0.751451722062024 1 1 1 + 29 0.337127727127462 0.498551625913360 0.755906743858011 1 1 1 + 29 0.337855342018515 0.670503407996284 0.007741569851206 1 1 1 + 29 0.502590212235141 0.833391153951736 0.008156105917769 1 1 1 + 29 0.496554834820533 0.667883167314421 0.253694623804888 1 1 1 + 29 0.335015496931726 0.835707922742980 0.258007795719990 1 1 1 + 29 0.336848374956971 0.662741232794976 0.504951752614623 1 1 1 + 29 0.497010311183453 0.836956849381618 0.495928150466465 1 1 1 + 29 0.495549565801677 0.662682813153396 0.756572356518389 1 1 1 + 29 0.338138335774953 0.834286586724055 0.751979723003251 1 1 1 + 29 0.662640006053964 0.001089331777189 0.992542178024231 1 1 1 + 29 0.833053424828621 0.165256124115169 0.005100444226586 1 1 1 + 29 0.831063058659547 0.002718652564671 0.242601904072029 1 1 1 + 29 0.661371484984772 0.166934561007141 0.247454980720222 1 1 1 + 29 0.669364467561639 0.002765825395920 0.496911238909512 1 1 1 + 29 0.832196080306279 0.166696375583153 0.500611549231067 1 1 1 + 29 0.827631466681769 0.995156707737365 0.746788630520288 1 1 1 + 29 0.667328039805916 0.171379996836217 0.756271022027349 1 1 1 + 29 0.670652896503883 0.329541524607513 0.001722745863096 1 1 1 + 29 0.838577083977776 0.498706015630465 0.004182502368452 1 1 1 + 29 0.827523156282962 0.329615635565407 0.245390418393779 1 1 1 + 29 0.663151691632263 0.502617792549861 0.244536701221032 1 1 1 + 29 0.662022615097652 0.337032180651446 0.508000718213379 1 1 1 + 29 0.835816748741123 0.499392941305512 0.496489970679515 1 1 1 + 29 0.836780686670449 0.337796534595020 0.752117525910776 1 1 1 + 29 0.664824210083726 0.503543305466184 0.742458653318914 1 1 1 + 29 0.671038688421312 0.666084470209300 0.993901490905836 1 1 1 + 29 0.834332153600353 0.834497963561631 0.006227104186932 1 1 1 + 29 0.832111083728485 0.671033834749449 0.248473691692856 1 1 1 + 29 0.662591557627729 0.837366195813272 0.254668087623241 1 1 1 + 29 0.671706545823203 0.663149042671128 0.497761457366758 1 1 1 + 29 0.837595864608295 0.827988313885457 0.499299804652595 1 1 1 + 29 0.831915900779361 0.669512681121203 0.754989473512578 1 1 1 + 29 0.667470688189272 0.837171449692270 0.756296916480986 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001851718093153 -0.001001994451724 0.004987380673616 1 1 1 + 29 0.164757678120248 0.171728121779144 -0.005075994728931 1 1 1 + 29 0.161709590560819 -0.003013267494315 0.250524536465281 1 1 1 + 29 0.004025059048883 0.163312792661980 0.256057429401099 1 1 1 + 29 -0.004580996284348 0.001477108435079 0.491124887884413 1 1 1 + 29 0.163351219344797 0.163487877094860 0.497101667846612 1 1 1 + 29 0.170671515370702 -0.002372784368349 0.743271636492909 1 1 1 + 29 0.002704657461480 0.167805403560061 0.742758706415069 1 1 1 + 29 -0.001895237140703 0.329466085413497 0.001606892946005 1 1 1 + 29 0.161041815348321 0.495045159220168 0.007542136722947 1 1 1 + 29 0.171795405073566 0.333743052188898 0.258263803601462 1 1 1 + 29 0.002799396145150 0.504267586694054 0.252627511575569 1 1 1 + 29 0.000912223701804 0.334456120276634 0.506857444663060 1 1 1 + 29 0.164224598625774 0.497631331359952 0.505835551639735 1 1 1 + 29 0.171935299406563 0.334168439253250 0.745690077556846 1 1 1 + 29 -0.004775578390163 0.494503934282356 0.750362892722776 1 1 1 + 29 -0.000955503893923 0.671634034940267 -0.003948006909016 1 1 1 + 29 0.163724205168313 0.829636364635329 -0.002807149414327 1 1 1 + 29 0.169019254930109 0.665949296988539 0.257360299539862 1 1 1 + 29 -0.003007505914879 0.832250672761083 0.254267463847220 1 1 1 + 29 -0.002185242663229 0.664837049232729 0.504370390464081 1 1 1 + 29 0.172200198175043 0.834320645158675 0.497789900274878 1 1 1 + 29 0.160958455479025 0.664415988551570 0.756249053490801 1 1 1 + 29 -0.001413805023889 0.836456034198074 0.743235870776386 1 1 1 + 29 0.335698693469909 0.005417003895147 0.003458969649775 1 1 1 + 29 0.504450837656928 0.162675190792567 -0.009129758339706 1 1 1 + 29 0.504089269834926 -0.004949373185007 0.243962527525789 1 1 1 + 29 0.328625765939215 0.169041089767494 0.255217215957743 1 1 1 + 29 0.335184409473962 0.000046503027482 0.500784121585630 1 1 1 + 29 0.505370030233308 0.169721352267516 0.496540213710181 1 1 1 + 29 0.504424298311039 -0.003145798482895 0.742628396271509 1 1 1 + 29 0.334865181070606 0.161877800242544 0.752602967849318 1 1 1 + 29 0.329232647167652 0.327246693267421 0.007654195632097 1 1 1 + 29 0.500886332901085 0.497575065808247 0.005014936933385 1 1 1 + 29 0.502800236180743 0.332601376131714 0.241837922377763 1 1 1 + 29 0.332475240992917 0.500969404615595 0.254773137156052 1 1 1 + 29 0.336068673667047 0.337883546696498 0.495841385724859 1 1 1 + 29 0.496273918852983 0.494299558791124 0.506192139979559 1 1 1 + 29 0.503307007658564 0.336918761991024 0.751451722062024 1 1 1 + 29 0.337127727127462 0.498551625913360 0.755906743858011 1 1 1 + 29 0.337855342018515 0.670503407996283 0.007741569851206 1 1 1 + 29 0.502590212235140 0.833391153951735 0.008156105917769 1 1 1 + 29 0.496554834820533 0.667883167314421 0.253694623804888 1 1 1 + 29 0.335015496931726 0.835707922742979 0.258007795719990 1 1 1 + 29 0.336848374956971 0.662741232794976 0.504951752614624 1 1 1 + 29 0.497010311183453 0.836956849381618 0.495928150466465 1 1 1 + 29 0.495549565801678 0.662682813153397 0.756572356518388 1 1 1 + 29 0.338138335774953 0.834286586724055 0.751979723003251 1 1 1 + 29 0.662640006053963 0.001089331777189 -0.007457821975769 1 1 1 + 29 0.833053424828621 0.165256124115169 0.005100444226586 1 1 1 + 29 0.831063058659547 0.002718652564671 0.242601904072029 1 1 1 + 29 0.661371484984772 0.166934561007141 0.247454980720222 1 1 1 + 29 0.669364467561640 0.002765825395920 0.496911238909512 1 1 1 + 29 0.832196080306279 0.166696375583153 0.500611549231067 1 1 1 + 29 0.827631466681769 -0.004843292262635 0.746788630520288 1 1 1 + 29 0.667328039805916 0.171379996836217 0.756271022027349 1 1 1 + 29 0.670652896503883 0.329541524607513 0.001722745863096 1 1 1 + 29 0.838577083977776 0.498706015630465 0.004182502368452 1 1 1 + 29 0.827523156282962 0.329615635565407 0.245390418393779 1 1 1 + 29 0.663151691632263 0.502617792549861 0.244536701221032 1 1 1 + 29 0.662022615097653 0.337032180651446 0.508000718213380 1 1 1 + 29 0.835816748741123 0.499392941305512 0.496489970679515 1 1 1 + 29 0.836780686670448 0.337796534595021 0.752117525910776 1 1 1 + 29 0.664824210083726 0.503543305466184 0.742458653318914 1 1 1 + 29 0.671038688421312 0.666084470209299 -0.006098509094165 1 1 1 + 29 0.834332153600353 0.834497963561630 0.006227104186932 1 1 1 + 29 0.832111083728485 0.671033834749449 0.248473691692856 1 1 1 + 29 0.662591557627729 0.837366195813272 0.254668087623242 1 1 1 + 29 0.671706545823203 0.663149042671129 0.497761457366758 1 1 1 + 29 0.837595864608295 0.827988313885457 0.499299804652595 1 1 1 + 29 0.831915900779361 0.669512681121203 0.754989473512578 1 1 1 + 29 0.667470688189271 0.837171449692270 0.756296916480986 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.240109253663990 -0.125268778846794 0.563780881438909 + 29 0.070394611064226 0.596269206072105 -0.240785627640811 + 29 -0.554337164903953 -0.064034799002725 0.231398884610902 + 29 0.382654225268520 -0.590098719630869 0.404373600834929 + 29 -0.093225019771907 0.300773722155702 -0.574372080590104 + 29 -0.459034297177034 -0.173147805602144 -0.331462287954922 + 29 0.407295865495763 -0.112610930139328 -0.442900627272557 + 29 0.320950020794215 0.354249858641296 -0.416624038085042 + 29 -0.203107049637006 -0.065258590349181 -0.187373957205843 + 29 -0.395891503035031 -0.319582584974862 0.360453182903320 + 29 0.751168816968935 0.002716718690049 0.165955874233759 + 29 0.273083258799831 0.353788446492459 0.011028875032555 + 29 0.129295398644797 0.179911663268497 0.665176940833549 + 29 -0.240179575596465 -0.375589474402706 0.011961707945884 + 29 0.173529975572673 0.132297315218782 -0.210121821224313 + 29 -0.461628036604502 -0.547739534241441 -0.222364927187123 + 29 0.026316861752994 0.407074062795783 -0.310921900229394 + 29 -0.342015510273782 -0.418604882429707 -0.214627539798707 + 29 0.120898484535566 -0.159647834843114 0.243402896599994 + 29 -0.387462143657079 0.091471663831562 0.122463165944711 + 29 -0.295415265421071 -0.060664367380845 0.041003699576671 + 29 0.435683186341964 0.271451333790273 -0.308362390064814 + 29 -0.537866501105062 0.056180280174092 0.274120832631778 + 29 -0.194485453066224 -0.048979885611572 -0.223579114715764 + 29 0.285452891549436 0.482815404045017 0.011154746836165 + 29 0.509721859667847 -0.400968886441164 -0.378403505443650 + 29 0.447926555960403 -0.799332205948019 -0.401132323990099 + 29 -0.502130128336105 0.470002403244043 0.078675607471038 + 29 -0.056821183370683 -0.326700960276303 0.208706856834489 + 29 0.508376959900497 0.215998564280547 -0.219050922977102 + 29 0.269444285891971 -0.311412676972914 -0.176211672272838 + 29 -0.080024410826240 -0.463147507785840 0.400238846062623 + 29 -0.494798826685772 -0.450229211718595 0.429832730157340 + 29 0.092226707819579 -0.152841697794900 0.183240750760633 + 29 0.268564881981054 0.025563555858878 -0.302632271296190 + 29 -0.092583420426922 0.045431601297233 0.331360783044287 + 29 0.023830044851629 0.595860537149233 -0.414666667333118 + 29 -0.383873378251564 -0.622976697472913 0.540150356311977 + 29 0.444342755591716 0.448947284332995 -0.376635607819067 + 29 0.571157500820331 -0.044310844718555 -0.259683523919778 + 29 0.550091103823042 0.297823532037069 0.222308551713560 + 29 0.199587450564284 0.123742595697841 0.527771911245442 + 29 -0.474515019127181 0.189635176885486 -0.075854946618570 + 29 0.289401801422434 0.074692969966957 0.554069697383909 + 29 0.376909915029022 -0.225451038530130 -0.106330410419657 + 29 -0.492196747289336 0.476571460387436 -0.451638736718853 + 29 -0.552393639554886 -0.449862900010489 0.226441075537658 + 29 0.274972697965247 0.147360601849478 -0.144186021531706 + 29 -0.479772536614300 0.088935612757415 -0.383827790576841 + 29 -0.190780120866145 0.093419339575233 0.488825999083009 + 29 0.117821117154290 0.179417667472924 -0.418515927200660 + 29 -0.375614387133979 0.121021549582053 -0.096913351068983 + 29 0.086815379777221 0.180169524495981 -0.099008781532617 + 29 0.114305579071003 -0.276591805581237 -0.000869542724278 + 29 -0.566580176850026 -0.521930064745966 -0.152487809209145 + 29 -0.259853169129509 0.283449001602780 0.548511626806210 + 29 0.225513108804641 -0.576266136838322 0.292507515524623 + 29 0.379152947325212 -0.207413523868241 0.017963594356763 + 29 -0.467879787080915 -0.272335832918232 -0.597424437522148 + 29 -0.320194919928454 0.166395108150409 -0.312536780909727 + 29 -0.626580623790373 0.173818147699504 0.558239485839188 + 29 0.278030543660694 0.055019358718140 0.111304709467554 + 29 0.525059556933431 0.484414785440854 0.070069856714479 + 29 -0.350988610921351 0.181361766607573 -0.590723261549857 + 29 0.421461189536471 -0.038247579905245 -0.402491548119562 + 29 0.228267368226139 -0.113994906857632 0.284369119455193 + 29 -0.028038507697844 0.453766252903382 0.055512997949976 + 29 -0.595215491102045 0.470814588890218 0.134171323361014 + 29 0.601483213631040 -0.370097807960296 -0.112808788491300 + 29 0.616795957750178 -0.494584685685090 0.002224498083158 + 29 -0.197571178722620 0.250992304272339 0.203942632504949 + 29 0.207643715722509 0.646140849451316 0.547941608638503 + Velocity (bohr/fs) + 29 -0.000762983714806 -0.000408469599827 0.001012616174135 + 29 -0.001607674980354 0.002273213341640 -0.001903123383916 + 29 -0.002294003939723 -0.002059408850931 -0.000342485047936 + 29 0.002048772120276 -0.000997912179031 0.002012653445302 + 29 -0.003131928340308 0.000334006589122 -0.002936943905349 + 29 -0.001292487353252 -0.001887536148712 -0.000617646357774 + 29 0.001924390748903 -0.001474797055817 -0.002225853366034 + 29 0.001183351614341 -0.000069255965017 -0.002534131355389 + 29 -0.000857748668295 -0.002717674770073 0.001276691181008 + 29 -0.003156656982371 -0.002827852817797 0.002810966455186 + 29 0.001921843267936 0.000289326498064 0.003670497104331 + 29 0.001365851674410 0.002233489139311 0.001255402063184 + 29 0.000330071582574 0.000390317964772 0.001688323078745 + 29 -0.001223804555785 -0.000826023182163 0.002856830407710 + 29 0.003489242866301 0.000315456575294 -0.001620212585413 + 29 -0.002415423607012 -0.002717395672060 0.000730371609036 + 29 -0.000750840257730 0.002669748057837 -0.001184268359577 + 29 -0.001299221103769 -0.001692449791654 -0.000838511300818 + 29 0.001436787150198 -0.000127974259306 0.003026202265555 + 29 -0.001274195522337 -0.001039865048549 0.001820620288589 + 29 -0.000872109724754 -0.001189901165861 0.002044491461774 + 29 0.003003192063822 0.000045268990683 -0.000344003805766 + 29 -0.002865336457676 -0.001790632255721 0.002405890884890 + 29 -0.000576807018750 0.002454245024887 -0.002818063049924 + 29 0.001029067466766 0.002787900676787 0.001687238530279 + 29 0.002005208743463 -0.001972351367699 -0.003527347222480 + 29 0.001888662959620 -0.001662168855870 -0.001998008740754 + 29 -0.002189765932070 0.000569748205473 0.002363619300405 + 29 0.001517934152552 0.000868260616054 -0.000150657186161 + 29 0.002691554536904 0.001716278839053 -0.001192525013421 + 29 0.002598895665594 -0.001588293219029 -0.003216887565868 + 29 0.001352989333165 -0.002370774161700 0.000251622917557 + 29 -0.001788268284268 -0.003387929619077 0.002685302840686 + 29 0.000436399671735 -0.001456487322610 0.002030125992747 + 29 0.001407976559175 -0.000602576481708 -0.003317838291498 + 29 -0.000397359852380 0.000609414139624 0.001543116711822 + 29 0.001950676780486 0.001865224760073 -0.001016627516151 + 29 -0.001799581290065 -0.002678714709626 0.001688007999425 + 29 0.001310535482361 0.001536705426754 0.001656306519469 + 29 0.001378272412734 -0.000956883489067 0.003577469658332 + 29 0.001955470874760 0.002077958312733 0.003248658884861 + 29 0.001419269863162 -0.000253279996988 0.002717006163824 + 29 -0.001350000421148 0.000421809339350 0.001995019000792 + 29 0.000492991183485 0.001589112764779 0.002584710475069 + 29 0.001660235443727 -0.002367991594918 0.002710733569364 + 29 -0.000955289717367 0.001467763192483 -0.000852005934512 + 29 -0.001885862356032 -0.001781355066738 0.002628725880549 + 29 0.002868628857993 0.000312626690330 0.001339012220369 + 29 -0.001800094275109 0.000589897597816 -0.002726956620747 + 29 0.000282875727135 -0.001287171260256 0.001292391153681 + 29 -0.002005893742906 0.001551582049159 -0.002634231398285 + 29 -0.003015218354271 -0.000095545771136 -0.000979328014823 + 29 0.001814165677883 0.001594008749218 -0.001271690962265 + 29 -0.001148912782815 0.000711377742329 0.000306639257412 + 29 -0.002807794797350 -0.002267955275071 -0.001191996267496 + 29 0.001137087065189 0.002804437427868 0.001775511391071 + 29 0.002407774305174 -0.001381996795502 0.000100699505825 + 29 0.002929595394388 -0.000435004832682 0.001974603803365 + 29 -0.003105940284898 -0.002074184087621 -0.000778640616464 + 29 -0.001830921073787 0.001531754573798 -0.001927658196035 + 29 -0.001881295372893 0.002301654865284 0.002560600189889 + 29 0.001152309277354 -0.000579452337732 -0.002021591876092 + 29 0.001263098184380 0.002120195028446 0.000874806631597 + 29 -0.000475360385733 0.002148461164400 -0.002235414169334 + 29 0.002196382185341 -0.000319290474465 -0.001992223411115 + 29 0.000181957643721 0.001140098903950 0.002394695493135 + 29 -0.000839875267382 0.002131909602404 -0.000896693389169 + 29 -0.001562730660609 0.001831851350107 0.001965413894300 + 29 0.002179534928196 -0.001658026632288 -0.000785150912627 + 29 0.001641998073743 -0.002719345280762 -0.000378577911299 + 29 -0.000578828149478 0.001477548223434 0.001980069719608 + 29 0.000054293242592 0.001244437939123 0.001727034573607 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459079E+06 + 29 0.1661383797E+03 -0.1678632468E+04 0.1899946423E+02 + 29 0.1661730681E+03 -0.1678479845E+04 0.1900010830E+02 + 29 0.1661727704E+03 -0.1678438383E+04 0.1900021484E+02 + 29 0.1661873266E+03 -0.1678346826E+04 0.1900079585E+02 + 29 0.1662033355E+03 -0.1678322306E+04 0.1900030658E+02 + 29 0.1661980853E+03 -0.1678317315E+04 0.1900122122E+02 + 29 0.1661469540E+03 -0.1678571817E+04 0.1900033095E+02 + 29 0.1661481067E+03 -0.1678662463E+04 0.1899813640E+02 + 29 0.1661693643E+03 -0.1678523413E+04 0.1899970653E+02 + 29 0.1661396643E+03 -0.1678706026E+04 0.1899660946E+02 + 29 0.1662073015E+03 -0.1678229056E+04 0.1900130597E+02 + 29 0.1661588379E+03 -0.1678555799E+04 0.1899997194E+02 + 29 0.1661806819E+03 -0.1678364167E+04 0.1900085781E+02 + 29 0.1661751594E+03 -0.1678343089E+04 0.1900106229E+02 + 29 0.1661696955E+03 -0.1678468873E+04 0.1899956150E+02 + 29 0.1662178570E+03 -0.1678266773E+04 0.1900139390E+02 + 29 0.1661878715E+03 -0.1678402408E+04 0.1900051485E+02 + 29 0.1661281749E+03 -0.1678622482E+04 0.1900073076E+02 + 29 0.1661458483E+03 -0.1678626537E+04 0.1899867088E+02 + 29 0.1661959237E+03 -0.1678377691E+04 0.1900021760E+02 + 29 0.1661766829E+03 -0.1678411336E+04 0.1900031092E+02 + 29 0.1661713831E+03 -0.1678578838E+04 0.1899835060E+02 + 29 0.1661284871E+03 -0.1678725835E+04 0.1899816702E+02 + 29 0.1661544181E+03 -0.1678428551E+04 0.1900099830E+02 + 29 0.1661370152E+03 -0.1678760348E+04 0.1899688362E+02 + 29 0.1661921331E+03 -0.1678277043E+04 0.1900040924E+02 + 29 0.1662175494E+03 -0.1678184808E+04 0.1900109725E+02 + 29 0.1661586045E+03 -0.1678607686E+04 0.1899830580E+02 + 29 0.1661770487E+03 -0.1678325960E+04 0.1900251523E+02 + 29 0.1661296502E+03 -0.1678631918E+04 0.1899811050E+02 + 29 0.1661917990E+03 -0.1678313415E+04 0.1900023408E+02 + 29 0.1661380327E+03 -0.1678640475E+04 0.1899922376E+02 + 29 0.1661642414E+03 -0.1678422142E+04 0.1899997790E+02 + 29 0.1661595164E+03 -0.1678419524E+04 0.1900184526E+02 + 29 0.1661660912E+03 -0.1678422663E+04 0.1899964856E+02 + 29 0.1661834152E+03 -0.1678438984E+04 0.1899979190E+02 + 29 0.1662011317E+03 -0.1678437079E+04 0.1899908637E+02 + 29 0.1662454559E+03 -0.1678190051E+04 0.1900113672E+02 + 29 0.1661880616E+03 -0.1678362136E+04 0.1900024700E+02 + 29 0.1661581929E+03 -0.1678433200E+04 0.1900071056E+02 + 29 0.1661561379E+03 -0.1678485112E+04 0.1900063330E+02 + 29 0.1661974793E+03 -0.1678338483E+04 0.1900039470E+02 + 29 0.1661703415E+03 -0.1678487546E+04 0.1899930606E+02 + 29 0.1661983325E+03 -0.1678297004E+04 0.1900129235E+02 + 29 0.1661691300E+03 -0.1678489958E+04 0.1899948881E+02 + 29 0.1661897881E+03 -0.1678372901E+04 0.1900078857E+02 + 29 0.1661579711E+03 -0.1678450062E+04 0.1899979749E+02 + 29 0.1661489557E+03 -0.1678605094E+04 0.1899913922E+02 + 29 0.1662254074E+03 -0.1678153675E+04 0.1900115505E+02 + 29 0.1661724884E+03 -0.1678491212E+04 0.1899980226E+02 + 29 0.1661842846E+03 -0.1678434867E+04 0.1899860207E+02 + 29 0.1661980595E+03 -0.1678279527E+04 0.1900148881E+02 + 29 0.1661603427E+03 -0.1678416954E+04 0.1900035567E+02 + 29 0.1661221792E+03 -0.1678673090E+04 0.1899932700E+02 + 29 0.1661468519E+03 -0.1678455241E+04 0.1899971835E+02 + 29 0.1661827437E+03 -0.1678335303E+04 0.1900103202E+02 + 29 0.1662034830E+03 -0.1678242093E+04 0.1900115046E+02 + 29 0.1661460797E+03 -0.1678486032E+04 0.1899959102E+02 + 29 0.1661490338E+03 -0.1678610097E+04 0.1899864522E+02 + 29 0.1661334704E+03 -0.1678533102E+04 0.1900053378E+02 + 29 0.1661817408E+03 -0.1678392335E+04 0.1899932858E+02 + 29 0.1661559433E+03 -0.1678522911E+04 0.1899956153E+02 + 29 0.1661802147E+03 -0.1678366106E+04 0.1900136371E+02 + 29 0.1661869370E+03 -0.1678469793E+04 0.1899910698E+02 + 29 0.1661535916E+03 -0.1678523588E+04 0.1899960662E+02 + 29 0.1661916911E+03 -0.1678372037E+04 0.1900025669E+02 + 29 0.1661736203E+03 -0.1678292968E+04 0.1900223889E+02 + 29 0.1661742032E+03 -0.1678439544E+04 0.1899936353E+02 + 29 0.1661337375E+03 -0.1678704376E+04 0.1899806518E+02 + 29 0.1661923274E+03 -0.1678280935E+04 0.1900154104E+02 + 29 0.1661888514E+03 -0.1678457441E+04 0.1899933275E+02 + 29 0.1661702011E+03 -0.1678491185E+04 0.1899971667E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2200000000E+02, Etot,Ep,Ek (eV) = -0.3576808033E+06 -0.3576814723E+06 0.6689864720E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2200000000E+02 0.71882E+02 0.30000E+03 0.25884E+03 0.10000E+03 0.56944E+04 + TOTAL MOMENTUM + 0.42552E+00 -0.39821E+00 0.17996E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.3724042977E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732683E+03 -0.557557E+00 -0.178934E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.557555E+00 0.732693E+03 -0.271757E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.178955E+00 -0.271761E+00 0.732966E+03 + Pressure Internal(Hartree/bohr^3) + -0.4667842691E-02 0.3552128104E-05 0.1140037872E-05 + 0.3552128104E-05 -0.4667908654E-02 0.1731347403E-05 + 0.1140037872E-05 0.1731347403E-05 -0.4669647880E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998112277034472 0.998978707153116 0.005056488728221 1 1 1 + 29 0.164677785179985 0.171836226065409 0.994785539990793 1 1 1 + 29 0.161600166426326 0.996885468419040 0.250496738543839 1 1 1 + 29 0.004123571242420 0.163267630749957 0.256202294241411 1 1 1 + 29 0.995264973247666 0.001491502743412 0.490913330718235 1 1 1 + 29 0.163290592844292 0.163395864078764 0.497059385159816 1 1 1 + 29 0.170763712327934 0.997555164231410 0.743111380993835 1 1 1 + 29 0.002760858840194 0.167799507547279 0.742575337295257 1 1 1 + 29 0.998063819090239 0.329332318966449 0.001703438259010 1 1 1 + 29 0.160888678641413 0.494907728472970 0.007746603435480 1 1 1 + 29 0.171885073180112 0.333757322670034 0.258533985757253 1 1 1 + 29 0.002864945468430 0.504375423543311 0.252720400023618 1 1 1 + 29 0.000927621980489 0.334474140333367 0.506975548312824 1 1 1 + 29 0.164165834892445 0.497593159804205 0.506047069058414 1 1 1 + 29 0.172106415999682 0.334183094737577 0.745572249756042 1 1 1 + 29 0.995108352848379 0.494373553266133 0.750419331780576 1 1 1 + 29 0.999007229159346 0.671763045692355 0.995967517990667 1 1 1 + 29 0.163662428352289 0.829555701974582 0.997132980855848 1 1 1 + 29 0.169089371155064 0.665944092145564 0.257581938531238 1 1 1 + 29 0.996932270838219 0.832198675938160 0.254401057325528 1 1 1 + 29 0.997773749356633 0.664778705466291 0.504521422884846 1 1 1 + 29 0.172345477375732 0.834320983995135 0.497767647733809 1 1 1 + 29 0.160820698862298 0.664327158917107 0.756424415910685 1 1 1 + 29 0.998559066307096 0.836577588501662 0.743029443582597 1 1 1 + 29 0.335747523010828 0.005551320762644 0.003583848555194 1 1 1 + 29 0.504546310343977 0.162580580907826 0.990612891411168 1 1 1 + 29 0.504179418309173 0.994974120268496 0.243818713634571 1 1 1 + 29 0.328521125156383 0.169065944458495 0.255391495467528 1 1 1 + 29 0.335259775376361 0.000091668343110 0.500770772726324 1 1 1 + 29 0.505499410060249 0.169804607656677 0.496454163920002 1 1 1 + 29 0.504550771530790 0.996777933941745 0.742391926412252 1 1 1 + 29 0.334932562706693 0.161763947278409 0.752617413460468 1 1 1 + 29 0.329147784608306 0.327082514020328 0.007848625545213 1 1 1 + 29 0.500907241629564 0.497504199840744 0.005163414156327 1 1 1 + 29 0.502867897573312 0.332571437007599 0.241595298945643 1 1 1 + 29 0.332456262883979 0.500999185318482 0.254883982603795 1 1 1 + 29 0.336164848572330 0.337971503803997 0.495770417450169 1 1 1 + 29 0.496187722395682 0.494171613946364 0.506311530843025 1 1 1 + 29 0.503368628199714 0.336991520599554 0.751578374331245 1 1 1 + 29 0.337191806909272 0.498504676311387 0.756174495898208 1 1 1 + 29 0.337948076109688 0.670603954467702 0.007979910230243 1 1 1 + 29 0.502658913413815 0.833377780045261 0.008351857891084 1 1 1 + 29 0.496491476004631 0.667902674740579 0.253843216090875 1 1 1 + 29 0.335037822754607 0.835785885026165 0.258193471161737 1 1 1 + 29 0.336927737962701 0.662625856200996 0.505153686692733 1 1 1 + 29 0.496966570187212 0.837026009979578 0.495869765415295 1 1 1 + 29 0.495460285676732 0.662597978010282 0.756764727031271 1 1 1 + 29 0.338278092138995 0.834300997179558 0.752080432545681 1 1 1 + 29 0.662554454418160 0.001117844570703 0.992344180036929 1 1 1 + 29 0.833068728898291 0.165191899543886 0.005191064567509 1 1 1 + 29 0.830963166780279 0.002794029422465 0.242411139063633 1 1 1 + 29 0.661225192051523 0.166928996407549 0.247383444948469 1 1 1 + 29 0.669453460207417 0.002843292400119 0.496818065954047 1 1 1 + 29 0.832138538188433 0.166733442484145 0.500634275127326 1 1 1 + 29 0.827496752629417 0.995048343647630 0.746701922172257 1 1 1 + 29 0.667386014974266 0.171516523633933 0.756396807767182 1 1 1 + 29 0.670770237481322 0.329477296583084 0.001727139865775 1 1 1 + 29 0.838719123374500 0.498685980733413 0.004328598807401 1 1 1 + 29 0.827373027473451 0.329515097386420 0.245338996628851 1 1 1 + 29 0.663063502348834 0.502692281157513 0.244397170437370 1 1 1 + 29 0.661934078959529 0.337144641777233 0.508184563782244 1 1 1 + 29 0.835871716905994 0.499363938411908 0.496339038200909 1 1 1 + 29 0.836839400283413 0.337897863157214 0.752181599795555 1 1 1 + 29 0.664803185400935 0.503648147834978 0.742299239034939 1 1 1 + 29 0.671144219698634 0.666068968140456 0.993758119857355 1 1 1 + 29 0.834339545090478 0.834555068202242 0.006401529792917 1 1 1 + 29 0.832069799299594 0.671135956055851 0.248406679982907 1 1 1 + 29 0.662518535809518 0.837453378489855 0.254812285130801 1 1 1 + 29 0.671809987016118 0.663069741151784 0.497704473452782 1 1 1 + 29 0.837672650535313 0.827857465126792 0.499271735116142 1 1 1 + 29 0.831888693852780 0.669583901369064 0.755134025410878 1 1 1 + 29 0.667471918618852 0.837228395566008 0.756419116883786 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001887722965529 -0.001021292846884 0.005056488728221 1 1 1 + 29 0.164677785179985 0.171836226065408 -0.005214460009207 1 1 1 + 29 0.161600166426326 -0.003114531580960 0.250496738543840 1 1 1 + 29 0.004123571242419 0.163267630749957 0.256202294241411 1 1 1 + 29 -0.004735026752335 0.001491502743413 0.490913330718235 1 1 1 + 29 0.163290592844292 0.163395864078763 0.497059385159816 1 1 1 + 29 0.170763712327934 -0.002444835768589 0.743111380993836 1 1 1 + 29 0.002760858840194 0.167799507547279 0.742575337295257 1 1 1 + 29 -0.001936180909761 0.329332318966449 0.001703438259010 1 1 1 + 29 0.160888678641413 0.494907728472970 0.007746603435479 1 1 1 + 29 0.171885073180111 0.333757322670034 0.258533985757253 1 1 1 + 29 0.002864945468430 0.504375423543311 0.252720400023617 1 1 1 + 29 0.000927621980489 0.334474140333367 0.506975548312824 1 1 1 + 29 0.164165834892445 0.497593159804205 0.506047069058415 1 1 1 + 29 0.172106415999682 0.334183094737577 0.745572249756042 1 1 1 + 29 -0.004891647151620 0.494373553266133 0.750419331780576 1 1 1 + 29 -0.000992770840654 0.671763045692355 -0.004032482009333 1 1 1 + 29 0.163662428352289 0.829555701974582 -0.002867019144152 1 1 1 + 29 0.169089371155063 0.665944092145564 0.257581938531238 1 1 1 + 29 -0.003067729161781 0.832198675938160 0.254401057325528 1 1 1 + 29 -0.002226250643366 0.664778705466292 0.504521422884846 1 1 1 + 29 0.172345477375732 0.834320983995136 0.497767647733809 1 1 1 + 29 0.160820698862298 0.664327158917107 0.756424415910685 1 1 1 + 29 -0.001440933692903 0.836577588501662 0.743029443582597 1 1 1 + 29 0.335747523010828 0.005551320762644 0.003583848555194 1 1 1 + 29 0.504546310343977 0.162580580907826 -0.009387108588831 1 1 1 + 29 0.504179418309174 -0.005025879731504 0.243818713634571 1 1 1 + 29 0.328521125156383 0.169065944458495 0.255391495467528 1 1 1 + 29 0.335259775376362 0.000091668343111 0.500770772726324 1 1 1 + 29 0.505499410060248 0.169804607656677 0.496454163920002 1 1 1 + 29 0.504550771530790 -0.003222066058256 0.742391926412252 1 1 1 + 29 0.334932562706693 0.161763947278410 0.752617413460469 1 1 1 + 29 0.329147784608306 0.327082514020328 0.007848625545213 1 1 1 + 29 0.500907241629564 0.497504199840744 0.005163414156327 1 1 1 + 29 0.502867897573312 0.332571437007599 0.241595298945644 1 1 1 + 29 0.332456262883979 0.500999185318482 0.254883982603795 1 1 1 + 29 0.336164848572330 0.337971503803996 0.495770417450169 1 1 1 + 29 0.496187722395683 0.494171613946363 0.506311530843025 1 1 1 + 29 0.503368628199714 0.336991520599554 0.751578374331244 1 1 1 + 29 0.337191806909272 0.498504676311387 0.756174495898207 1 1 1 + 29 0.337948076109688 0.670603954467702 0.007979910230243 1 1 1 + 29 0.502658913413815 0.833377780045261 0.008351857891084 1 1 1 + 29 0.496491476004631 0.667902674740579 0.253843216090875 1 1 1 + 29 0.335037822754606 0.835785885026164 0.258193471161737 1 1 1 + 29 0.336927737962701 0.662625856200995 0.505153686692734 1 1 1 + 29 0.496966570187212 0.837026009979578 0.495869765415295 1 1 1 + 29 0.495460285676732 0.662597978010283 0.756764727031271 1 1 1 + 29 0.338278092138995 0.834300997179558 0.752080432545681 1 1 1 + 29 0.662554454418159 0.001117844570703 -0.007655819963071 1 1 1 + 29 0.833068728898291 0.165191899543885 0.005191064567509 1 1 1 + 29 0.830963166780280 0.002794029422465 0.242411139063633 1 1 1 + 29 0.661225192051523 0.166928996407549 0.247383444948469 1 1 1 + 29 0.669453460207418 0.002843292400119 0.496818065954047 1 1 1 + 29 0.832138538188433 0.166733442484145 0.500634275127326 1 1 1 + 29 0.827496752629417 -0.004951656352370 0.746701922172257 1 1 1 + 29 0.667386014974266 0.171516523633933 0.756396807767182 1 1 1 + 29 0.670770237481322 0.329477296583084 0.001727139865775 1 1 1 + 29 0.838719123374500 0.498685980733413 0.004328598807401 1 1 1 + 29 0.827373027473450 0.329515097386420 0.245338996628851 1 1 1 + 29 0.663063502348834 0.502692281157513 0.244397170437370 1 1 1 + 29 0.661934078959530 0.337144641777233 0.508184563782245 1 1 1 + 29 0.835871716905994 0.499363938411908 0.496339038200909 1 1 1 + 29 0.836839400283412 0.337897863157214 0.752181599795556 1 1 1 + 29 0.664803185400935 0.503648147834978 0.742299239034940 1 1 1 + 29 0.671144219698634 0.666068968140456 -0.006241880142645 1 1 1 + 29 0.834339545090478 0.834555068202241 0.006401529792917 1 1 1 + 29 0.832069799299594 0.671135956055851 0.248406679982907 1 1 1 + 29 0.662518535809518 0.837453378489855 0.254812285130801 1 1 1 + 29 0.671809987016118 0.663069741151784 0.497704473452781 1 1 1 + 29 0.837672650535312 0.827857465126791 0.499271735116142 1 1 1 + 29 0.831888693852780 0.669583901369064 0.755134025410878 1 1 1 + 29 0.667471918618852 0.837228395566007 0.756419116883786 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.244344388452405 -0.125839946753158 0.570840617990493 + 29 0.067138677308135 0.609157875901373 -0.246620985771677 + 29 -0.564633712530176 -0.066961214389505 0.231326323453079 + 29 0.392279209841335 -0.598296717942576 0.414298860518131 + 29 -0.096673993916484 0.304185008814007 -0.585867559718079 + 29 -0.465781889959237 -0.175384933051738 -0.337929153087223 + 29 0.413068563832904 -0.116191242025955 -0.452688721454672 + 29 0.327135844274820 0.358230960467218 -0.424848066233583 + 29 -0.204084239624723 -0.070430148907627 -0.187534460666056 + 29 -0.403757621023013 -0.324715114844082 0.366724130767478 + 29 0.763264020243422 0.001420616380863 0.172601294400919 + 29 0.276674986035938 0.357935360614288 0.011633976619549 + 29 0.130064989278040 0.184018885250973 0.674041109803356 + 29 -0.246735848048707 -0.382732758740711 0.014667147704360 + 29 0.181950305752718 0.137165909163997 -0.216517284441284 + 29 -0.472091190534816 -0.558741340470864 -0.225016730357751 + 29 0.027135389679197 0.414873837960182 -0.316409626350396 + 29 -0.347557103934794 -0.426785799288718 -0.217683764698968 + 29 0.123207496234536 -0.160620567671924 0.249395011988749 + 29 -0.396184936843218 0.091185510350331 0.128282651954275 + 29 -0.300296963421842 -0.062083426583558 0.042409626630401 + 29 0.443412777856738 0.274714323850995 -0.316389333799144 + 29 -0.549774393212332 0.056129585446993 0.279426786847974 + 29 -0.199234084058330 -0.044670905079235 -0.232756393301887 + 29 0.291322710135943 0.491415257268258 0.013742830595779 + 29 0.518687698641895 -0.409055006796361 -0.386271644324653 + 29 0.456980731887489 -0.813181016115015 -0.410860644592268 + 29 -0.509864834028996 0.476957959686252 0.083143140288363 + 29 -0.055621917419524 -0.327983564904045 0.210209022371766 + 29 0.518217225035763 0.220359197128514 -0.226193517669171 + 29 0.276684440062956 -0.320944092873180 -0.184666162984110 + 29 -0.078294417313521 -0.472066184419459 0.404405142965780 + 29 -0.502733369876958 -0.460949433120726 0.437669885784943 + 29 0.094959826954883 -0.160013128240716 0.189048608591918 + 29 0.274731669705415 0.026210796305508 -0.312970785504374 + 29 -0.093083799701965 0.047389966378645 0.338581313485424 + 29 0.025354192330050 0.605730535631681 -0.421809031936833 + 29 -0.391759249967513 -0.635612472922337 0.548124097072976 + 29 0.450076389978938 0.457776912121586 -0.380370101148661 + 29 0.580866173505120 -0.045330883956799 -0.260128766959768 + 29 0.559153288224923 0.303578686450909 0.227715855042488 + 29 0.204872763224358 0.125213425368454 0.537954431771276 + 29 -0.481741461015266 0.191282206832097 -0.075963569631085 + 29 0.291123194777924 0.078718493193094 0.565749164323810 + 29 0.384705289261507 -0.232574840092154 -0.105996759637951 + 29 -0.499279408225621 0.485321825796579 -0.457893832412064 + 29 -0.561134419611266 -0.456271855106504 0.230083731555402 + 29 0.282722056553117 0.147410791712561 -0.144146798268480 + 29 -0.489452934803514 0.091775491885732 -0.392671032308028 + 29 -0.192998004576789 0.091524212652983 0.497180604223786 + 29 0.115029909366999 0.182426033777025 -0.428481128462273 + 29 -0.386876759718603 0.122944664301032 -0.095832167707434 + 29 0.091959966384381 0.184100312102940 -0.102409068246770 + 29 0.112831267408177 -0.279000534628374 0.000363698158253 + 29 -0.577499150877106 -0.531905901529554 -0.154459470358467 + 29 -0.263281816573748 0.291532726861885 0.560986981580111 + 29 0.231992889409384 -0.586998097684234 0.295236077935186 + 29 0.387006093931154 -0.210587581127412 0.016895987559091 + 29 -0.476091933613578 -0.278452090939599 -0.606466270520335 + 29 -0.329190642657126 0.172218563028182 -0.319938787580124 + 29 -0.638047951800726 0.177958734501541 0.570365906063529 + 29 0.284422416954953 0.054591487058564 0.109524022497878 + 29 0.534276095050036 0.494176268005016 0.071713999399879 + 29 -0.356208159902532 0.186451973762039 -0.602418901454788 + 29 0.431492124268878 -0.038718279520307 -0.411222930269632 + 29 0.232017584386391 -0.115194322059912 0.294089579941963 + 29 -0.029665890155833 0.464745912463314 0.054619606636994 + 29 -0.607483034370944 0.481431656576399 0.138861566260052 + 29 0.610281284521718 -0.376362099489670 -0.114162854573407 + 29 0.629393131143894 -0.503424076332276 0.000216285431324 + 29 -0.203186344440706 0.256009515312680 0.210604588453466 + 29 0.209377089539042 0.659100248051319 0.557739315609740 + Velocity (bohr/fs) + 29 -0.000714056993135 -0.000383476210480 0.000876149197135 + 29 -0.001673106406633 0.002162060508816 -0.001885979416560 + 29 -0.002196017044215 -0.002098534708873 -0.000419483318340 + 29 0.001993910801615 -0.000853206182758 0.001950408060571 + 29 -0.003192786291402 0.000255427647269 -0.002851117797037 + 29 -0.001194452221346 -0.001890156598443 -0.000537706759383 + 29 0.001859405511948 -0.001483176019383 -0.002158440859834 + 29 0.001122494649892 -0.000174871712045 -0.002483302166623 + 29 -0.000822740266147 -0.002774715878666 0.001367307098916 + 29 -0.003129500857884 -0.002814009111660 0.002784587477453 + 29 0.001755805827213 0.000296898901745 0.003724942925267 + 29 0.001324456603095 0.002193043021885 0.001287573730975 + 29 0.000301662675946 0.000348397254705 0.001541180042745 + 29 -0.001187539246825 -0.000739032288533 0.002933670239181 + 29 0.003536105559594 0.000285164885812 -0.001603916618767 + 29 -0.002347819503714 -0.002633188043867 0.000816096506257 + 29 -0.000779830543481 0.002625591032266 -0.001126456851143 + 29 -0.001235601881620 -0.001617270446095 -0.000799304666167 + 29 0.001441865663434 -0.000084993967904 0.003040004281327 + 29 -0.001196182328538 -0.001095819220638 0.001835577213213 + 29 -0.000810079095283 -0.001205660846266 0.002090118678538 + 29 0.002960141347088 -0.000032913836207 -0.000262827626696 + 29 -0.002788049637340 -0.001857563012957 0.002393328739558 + 29 -0.000535821177430 0.002537210128915 -0.002831289431405 + 29 0.000974226462523 0.002724926152453 0.001731285749247 + 29 0.001912238307623 -0.001910225610650 -0.003515752589320 + 29 0.001810368137974 -0.001474525084251 -0.001936321400460 + 29 -0.002104397957924 0.000448071750611 0.002406855611437 + 29 0.001577179750649 0.000988041852493 -0.000215861908175 + 29 0.002618239558218 0.001701283063436 -0.001161438687435 + 29 0.002592865864342 -0.001541165506744 -0.003255270108997 + 29 0.001414249216747 -0.002301691146769 0.000141664117955 + 29 -0.001693660983426 -0.003351081178974 0.002634957514865 + 29 0.000421495450661 -0.001452120134110 0.002033318677287 + 29 0.001368711756613 -0.000627133750700 -0.003322012944827 + 29 -0.000381573684272 0.000613127287464 0.001489244326072 + 29 0.001998633450533 0.001743103121961 -0.000923651197374 + 29 -0.001737577853347 -0.002571283944112 0.001577365923937 + 29 0.001217432739600 0.001448202401095 0.001813239169573 + 29 0.001249604479014 -0.000970876329376 0.003754171614593 + 29 0.001849334508933 0.002049168702985 0.003274969100968 + 29 0.001400523472711 -0.000296656609883 0.002638716920412 + 29 -0.001249015948741 0.000378306935591 0.002073472425714 + 29 0.000422458907456 0.001611690109604 0.002494813542132 + 29 0.001596334466131 -0.002368256168337 0.002818211511608 + 29 -0.000838029355989 0.001369285772733 -0.000743749492893 + 29 -0.001777136107621 -0.001699849889001 0.002636575374985 + 29 0.002868537087526 0.000278572954616 0.001418792984686 + 29 -0.001709939448457 0.000580272268287 -0.002691028310110 + 29 0.000346703818768 -0.001350445224279 0.001185450691059 + 29 -0.002096443857343 0.001542774166605 -0.002585426510621 + 29 -0.002989472287846 -0.000133739947994 -0.000978954377983 + 29 0.001839411246739 0.001586046569662 -0.001278315719977 + 29 -0.001214419243597 0.000812309611618 0.000315376336398 + 29 -0.002720671006299 -0.002178708924850 -0.001181015900064 + 29 0.001245324275650 0.002800016968724 0.001664253641259 + 29 0.002409238497661 -0.001251798694205 0.000018033571217 + 29 0.002900896578100 -0.000386479919185 0.002025320582520 + 29 -0.003056353721079 -0.002052651734191 -0.000625485125725 + 29 -0.001788170805510 0.001525766249629 -0.001890101283442 + 29 -0.001750456432044 0.002315503425815 0.002468743713680 + 29 0.001103034031349 -0.000611770929485 -0.002110836382724 + 29 0.001144661440834 0.002037721411681 0.000878894378801 + 29 -0.000385900470402 0.002155648333510 -0.002124980732636 + 29 0.002134340159491 -0.000317113606030 -0.001930122154817 + 29 0.000120131494015 0.001205654947844 0.002378192723425 + 29 -0.000855208844913 0.002058507853889 -0.000938050907920 + 29 -0.001431901528567 0.001745064069462 0.001981219121785 + 29 0.002064813365101 -0.001596268197987 -0.000774311617702 + 29 0.001507081029428 -0.002650974376496 -0.000389628989016 + 29 -0.000536875452404 0.001445529562063 0.001975700054015 + 29 -0.000004845297008 0.001089697127208 0.001614962643609 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459063E+06 + 29 0.1661380442E+03 -0.1678615265E+04 0.1899920948E+02 + 29 0.1661738694E+03 -0.1678485112E+04 0.1900014856E+02 + 29 0.1661733767E+03 -0.1678439971E+04 0.1900019765E+02 + 29 0.1661887281E+03 -0.1678360030E+04 0.1900092020E+02 + 29 0.1662049849E+03 -0.1678347163E+04 0.1900053220E+02 + 29 0.1661992254E+03 -0.1678300727E+04 0.1900114003E+02 + 29 0.1661473710E+03 -0.1678582671E+04 0.1900039944E+02 + 29 0.1661483641E+03 -0.1678661575E+04 0.1899800537E+02 + 29 0.1661693573E+03 -0.1678496179E+04 0.1899945251E+02 + 29 0.1661408645E+03 -0.1678770536E+04 0.1899706379E+02 + 29 0.1662093087E+03 -0.1678257562E+04 0.1900163181E+02 + 29 0.1661595185E+03 -0.1678551690E+04 0.1899990151E+02 + 29 0.1661813301E+03 -0.1678354280E+04 0.1900075972E+02 + 29 0.1661756436E+03 -0.1678328844E+04 0.1900096750E+02 + 29 0.1661700739E+03 -0.1678466565E+04 0.1899952365E+02 + 29 0.1662201410E+03 -0.1678287040E+04 0.1900162557E+02 + 29 0.1661891155E+03 -0.1678403737E+04 0.1900049458E+02 + 29 0.1661276723E+03 -0.1678608181E+04 0.1900058367E+02 + 29 0.1661457057E+03 -0.1678623808E+04 0.1899853945E+02 + 29 0.1661964292E+03 -0.1678349613E+04 0.1899991868E+02 + 29 0.1661769011E+03 -0.1678386080E+04 0.1900004627E+02 + 29 0.1661722565E+03 -0.1678580022E+04 0.1899826023E+02 + 29 0.1661289999E+03 -0.1678752095E+04 0.1899831440E+02 + 29 0.1661542912E+03 -0.1678420379E+04 0.1900088355E+02 + 29 0.1661368875E+03 -0.1678763155E+04 0.1899680008E+02 + 29 0.1661946883E+03 -0.1678324887E+04 0.1900092857E+02 + 29 0.1662204909E+03 -0.1678220161E+04 0.1900148721E+02 + 29 0.1661592592E+03 -0.1678605377E+04 0.1899829616E+02 + 29 0.1661768298E+03 -0.1678274520E+04 0.1900216271E+02 + 29 0.1661298321E+03 -0.1678646247E+04 0.1899818242E+02 + 29 0.1661934626E+03 -0.1678334681E+04 0.1900046471E+02 + 29 0.1661377398E+03 -0.1678629940E+04 0.1899912453E+02 + 29 0.1661659510E+03 -0.1678482363E+04 0.1900055352E+02 + 29 0.1661598967E+03 -0.1678396646E+04 0.1900172383E+02 + 29 0.1661665092E+03 -0.1678419133E+04 0.1899963554E+02 + 29 0.1661833472E+03 -0.1678408027E+04 0.1899950952E+02 + 29 0.1662028971E+03 -0.1678436608E+04 0.1899910934E+02 + 29 0.1662486900E+03 -0.1678226601E+04 0.1900154695E+02 + 29 0.1661886329E+03 -0.1678346587E+04 0.1900015212E+02 + 29 0.1661582720E+03 -0.1678422077E+04 0.1900065440E+02 + 29 0.1661572479E+03 -0.1678515242E+04 0.1900092363E+02 + 29 0.1661983821E+03 -0.1678331443E+04 0.1900036780E+02 + 29 0.1661706011E+03 -0.1678471493E+04 0.1899912708E+02 + 29 0.1661997262E+03 -0.1678295445E+04 0.1900132482E+02 + 29 0.1661693458E+03 -0.1678484436E+04 0.1899941843E+02 + 29 0.1661910664E+03 -0.1678367590E+04 0.1900077048E+02 + 29 0.1661590928E+03 -0.1678477327E+04 0.1900006660E+02 + 29 0.1661484843E+03 -0.1678593792E+04 0.1899895315E+02 + 29 0.1662272296E+03 -0.1678144983E+04 0.1900119111E+02 + 29 0.1661728796E+03 -0.1678465926E+04 0.1899955074E+02 + 29 0.1661854317E+03 -0.1678434623E+04 0.1899856127E+02 + 29 0.1661990936E+03 -0.1678262270E+04 0.1900142739E+02 + 29 0.1661603280E+03 -0.1678386271E+04 0.1900012335E+02 + 29 0.1661207407E+03 -0.1678630621E+04 0.1899889092E+02 + 29 0.1661479296E+03 -0.1678486461E+04 0.1899998835E+02 + 29 0.1661836362E+03 -0.1678327095E+04 0.1900104806E+02 + 29 0.1662050182E+03 -0.1678233954E+04 0.1900114633E+02 + 29 0.1661460167E+03 -0.1678487399E+04 0.1899954387E+02 + 29 0.1661504197E+03 -0.1678653091E+04 0.1899894283E+02 + 29 0.1661332428E+03 -0.1678528435E+04 0.1900049041E+02 + 29 0.1661835510E+03 -0.1678430299E+04 0.1899967999E+02 + 29 0.1661552093E+03 -0.1678486885E+04 0.1899919394E+02 + 29 0.1661812239E+03 -0.1678368196E+04 0.1900142348E+02 + 29 0.1661880143E+03 -0.1678473194E+04 0.1899912759E+02 + 29 0.1661541390E+03 -0.1678520942E+04 0.1899956832E+02 + 29 0.1661921790E+03 -0.1678346172E+04 0.1899999853E+02 + 29 0.1661741824E+03 -0.1678276369E+04 0.1900212692E+02 + 29 0.1661753149E+03 -0.1678448193E+04 0.1899942727E+02 + 29 0.1661341924E+03 -0.1678717189E+04 0.1899810010E+02 + 29 0.1661942194E+03 -0.1678296301E+04 0.1900173303E+02 + 29 0.1661895460E+03 -0.1678444347E+04 0.1899914254E+02 + 29 0.1661713317E+03 -0.1678491762E+04 0.1899972700E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2300000000E+02, Etot,Ep,Ek (eV) = -0.3576807529E+06 -0.3576814176E+06 0.6646943072E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2300000000E+02 0.71421E+02 0.30000E+03 0.25069E+03 0.10000E+03 0.57658E+04 + TOTAL MOMENTUM + 0.44149E+00 -0.41306E+00 0.18687E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.4664036718E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732554E+03 -0.578252E+00 -0.175727E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.578287E+00 0.732553E+03 -0.270857E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.175735E+00 -0.270858E+00 0.732847E+03 + Pressure Internal(Hartree/bohr^3) + -0.4667025800E-02 0.3684093717E-05 0.1119562197E-05 + 0.3684093717E-05 -0.4667015944E-02 0.1725604885E-05 + 0.1119562197E-05 0.1725604885E-05 -0.4668890360E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998078555042256 0.998960559526376 0.005115713153413 1 1 1 + 29 0.164594301155967 0.171939244563159 0.994647759608613 1 1 1 + 29 0.161495151959203 0.996781812944793 0.250463093351880 1 1 1 + 29 0.004219762202563 0.163229478035073 0.256343112140806 1 1 1 + 29 0.995107231714889 0.001502050658382 0.490707275201227 1 1 1 + 29 0.163234582424918 0.163303305422763 0.497022908153559 1 1 1 + 29 0.170853084233689 0.997482385156684 0.742955482498881 1 1 1 + 29 0.002814267805206 0.167788327533492 0.742394968907610 1 1 1 + 29 0.998024423194981 0.329195137519686 0.001807166953242 1 1 1 + 29 0.160736223099167 0.494770374386221 0.007950004489490 1 1 1 + 29 0.171966857543523 0.333772044033692 0.258809408350362 1 1 1 + 29 0.002928727847113 0.504481734885725 0.252816106771865 1 1 1 + 29 0.000941680723807 0.334490140877841 0.507083186417257 1 1 1 + 29 0.164108636750103 0.497559165685774 0.506265256053016 1 1 1 + 29 0.172280596148845 0.334196285284547 0.745455146568212 1 1 1 + 29 0.994995159668292 0.494246806422895 0.750482429085697 1 1 1 + 29 0.998968346528057 0.671890420960065 0.995886997218632 1 1 1 + 29 0.163603550030254 0.829478439989976 0.997075773779282 1 1 1 + 29 0.169160051495145 0.665940997422891 0.257805579053091 1 1 1 + 29 0.996875688222214 0.832143667243109 0.254536326931727 1 1 1 + 29 0.997735654021589 0.664719317803195 0.504676537081535 1 1 1 + 29 0.172489252657897 0.834317431159481 0.497751403040385 1 1 1 + 29 0.160686205558633 0.664234599606543 0.756599612291884 1 1 1 + 29 0.998533872639038 0.836703789921775 0.742821162419700 1 1 1 + 29 0.335793825591416 0.005683089878031 0.003712556817537 1 1 1 + 29 0.504637565583163 0.162488659403934 0.990355277713952 1 1 1 + 29 0.504266050253338 0.994906641094141 0.243678908105925 1 1 1 + 29 0.328420273838627 0.169084843471445 0.255569756084629 1 1 1 + 29 0.335338419307864 0.000142984206326 0.500752503575752 1 1 1 + 29 0.505625698389910 0.169887480650735 0.496370093932204 1 1 1 + 29 0.504677488754889 0.996703708433732 0.742151586058290 1 1 1 + 29 0.335003280920594 0.161653042683323 0.752623717862688 1 1 1 + 29 0.329067263071998 0.326919463948408 0.008040146601576 1 1 1 + 29 0.500927491459150 0.497433267905650 0.005312763866203 1 1 1 + 29 0.502933889348816 0.332540137224266 0.241351336119941 1 1 1 + 29 0.332437980750569 0.501029275807616 0.254991271713515 1 1 1 + 29 0.336263837982098 0.338053758761533 0.495706095469485 1 1 1 + 29 0.496104246324232 0.494048475797582 0.506423181999832 1 1 1 + 29 0.503425888600280 0.337060177331385 0.751717313219166 1 1 1 + 29 0.337249749603452 0.498456820928599 0.756456629830013 1 1 1 + 29 0.338035927459353 0.670703507022063 0.008221265441136 1 1 1 + 29 0.502726971781616 0.833362185766470 0.008542607539852 1 1 1 + 29 0.496432869813863 0.667920108562424 0.253998332190461 1 1 1 + 29 0.335056749570267 0.835865302474732 0.258373219336813 1 1 1 + 29 0.337004255227359 0.662509975236049 0.505364545405006 1 1 1 + 29 0.496928478556659 0.837090558601722 0.495819211010625 1 1 1 + 29 0.495376030453760 0.662516824718054 0.756958544461207 1 1 1 + 29 0.338418445204592 0.834313789060664 0.752187538318997 1 1 1 + 29 0.662473032384456 0.001145994713433 0.992148014179340 1 1 1 + 29 0.833087280067708 0.165124254653492 0.005274081122400 1 1 1 + 29 0.830858343267961 0.002869302731876 0.242223208073076 1 1 1 + 29 0.661079566368447 0.166921501451204 0.247311590024498 1 1 1 + 29 0.669544084007052 0.002920701064755 0.496723999764804 1 1 1 + 29 0.832077493629068 0.166775696705753 0.500657743449416 1 1 1 + 29 0.827365796209135 0.994943959254195 0.746615643203024 1 1 1 + 29 0.667449644324848 0.171653415353098 0.756514790779855 1 1 1 + 29 0.670888155941308 0.329419287868870 0.001725387300104 1 1 1 + 29 0.838860353275380 0.498668276299780 0.004479157793794 1 1 1 + 29 0.827224706769686 0.329415196425537 0.245298801512176 1 1 1 + 29 0.662977078758472 0.502766781913047 0.244259851815057 1 1 1 + 29 0.661851684990135 0.337258286964226 0.508362323295934 1 1 1 + 29 0.835924458777273 0.499333202560326 0.496180789471192 1 1 1 + 29 0.836892461576451 0.337995515805642 0.752246260486439 1 1 1 + 29 0.664786527335564 0.503753802108471 0.742147400340731 1 1 1 + 29 0.671247104344303 0.666053504421302 0.993618779510050 1 1 1 + 29 0.834343884306020 0.834615694415191 0.006575445965513 1 1 1 + 29 0.832027573543864 0.671234845732841 0.248336292264102 1 1 1 + 29 0.662451734049289 0.837536599362630 0.254958283361309 1 1 1 + 29 0.671908172532694 0.662993168871751 0.497648041375098 1 1 1 + 29 0.837743029380684 0.827729449210561 0.499242734401861 1 1 1 + 29 0.831863475493520 0.669653835461831 0.755278860854479 1 1 1 + 29 0.667470215051452 0.837277857394687 0.756533465417527 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001921444957744 -0.001039440473623 0.005115713153413 1 1 1 + 29 0.164594301155967 0.171939244563159 -0.005352240391387 1 1 1 + 29 0.161495151959203 -0.003218187055207 0.250463093351880 1 1 1 + 29 0.004219762202563 0.163229478035073 0.256343112140806 1 1 1 + 29 -0.004892768285112 0.001502050658382 0.490707275201226 1 1 1 + 29 0.163234582424917 0.163303305422763 0.497022908153559 1 1 1 + 29 0.170853084233689 -0.002517614843315 0.742955482498881 1 1 1 + 29 0.002814267805206 0.167788327533491 0.742394968907610 1 1 1 + 29 -0.001975576805019 0.329195137519686 0.001807166953242 1 1 1 + 29 0.160736223099168 0.494770374386221 0.007950004489490 1 1 1 + 29 0.171966857543523 0.333772044033692 0.258809408350363 1 1 1 + 29 0.002928727847113 0.504481734885725 0.252816106771865 1 1 1 + 29 0.000941680723807 0.334490140877841 0.507083186417257 1 1 1 + 29 0.164108636750103 0.497559165685774 0.506265256053016 1 1 1 + 29 0.172280596148846 0.334196285284547 0.745455146568212 1 1 1 + 29 -0.005004840331708 0.494246806422895 0.750482429085697 1 1 1 + 29 -0.001031653471942 0.671890420960065 -0.004113002781367 1 1 1 + 29 0.163603550030255 0.829478439989977 -0.002924226220718 1 1 1 + 29 0.169160051495145 0.665940997422891 0.257805579053092 1 1 1 + 29 -0.003124311777786 0.832143667243109 0.254536326931727 1 1 1 + 29 -0.002264345978410 0.664719317803196 0.504676537081534 1 1 1 + 29 0.172489252657897 0.834317431159481 0.497751403040385 1 1 1 + 29 0.160686205558633 0.664234599606543 0.756599612291884 1 1 1 + 29 -0.001466127360961 0.836703789921775 0.742821162419700 1 1 1 + 29 0.335793825591416 0.005683089878031 0.003712556817537 1 1 1 + 29 0.504637565583163 0.162488659403934 -0.009644722286047 1 1 1 + 29 0.504266050253338 -0.005093358905859 0.243678908105925 1 1 1 + 29 0.328420273838628 0.169084843471445 0.255569756084629 1 1 1 + 29 0.335338419307864 0.000142984206326 0.500752503575752 1 1 1 + 29 0.505625698389909 0.169887480650734 0.496370093932204 1 1 1 + 29 0.504677488754889 -0.003296291566268 0.742151586058290 1 1 1 + 29 0.335003280920594 0.161653042683324 0.752623717862689 1 1 1 + 29 0.329067263071998 0.326919463948408 0.008040146601577 1 1 1 + 29 0.500927491459150 0.497433267905650 0.005312763866203 1 1 1 + 29 0.502933889348816 0.332540137224266 0.241351336119942 1 1 1 + 29 0.332437980750568 0.501029275807616 0.254991271713515 1 1 1 + 29 0.336263837982098 0.338053758761532 0.495706095469485 1 1 1 + 29 0.496104246324233 0.494048475797581 0.506423181999832 1 1 1 + 29 0.503425888600280 0.337060177331385 0.751717313219166 1 1 1 + 29 0.337249749603452 0.498456820928598 0.756456629830012 1 1 1 + 29 0.338035927459352 0.670703507022063 0.008221265441136 1 1 1 + 29 0.502726971781615 0.833362185766470 0.008542607539852 1 1 1 + 29 0.496432869813864 0.667920108562425 0.253998332190461 1 1 1 + 29 0.335056749570267 0.835865302474732 0.258373219336813 1 1 1 + 29 0.337004255227359 0.662509975236049 0.505364545405007 1 1 1 + 29 0.496928478556660 0.837090558601722 0.495819211010625 1 1 1 + 29 0.495376030453761 0.662516824718054 0.756958544461207 1 1 1 + 29 0.338418445204591 0.834313789060664 0.752187538318997 1 1 1 + 29 0.662473032384455 0.001145994713433 -0.007851985820659 1 1 1 + 29 0.833087280067708 0.165124254653492 0.005274081122400 1 1 1 + 29 0.830858343267962 0.002869302731876 0.242223208073076 1 1 1 + 29 0.661079566368446 0.166921501451204 0.247311590024498 1 1 1 + 29 0.669544084007053 0.002920701064755 0.496723999764804 1 1 1 + 29 0.832077493629068 0.166775696705753 0.500657743449416 1 1 1 + 29 0.827365796209135 -0.005056040745805 0.746615643203024 1 1 1 + 29 0.667449644324848 0.171653415353098 0.756514790779854 1 1 1 + 29 0.670888155941308 0.329419287868870 0.001725387300104 1 1 1 + 29 0.838860353275379 0.498668276299780 0.004479157793794 1 1 1 + 29 0.827224706769686 0.329415196425537 0.245298801512176 1 1 1 + 29 0.662977078758472 0.502766781913047 0.244259851815057 1 1 1 + 29 0.661851684990135 0.337258286964226 0.508362323295934 1 1 1 + 29 0.835924458777273 0.499333202560326 0.496180789471192 1 1 1 + 29 0.836892461576450 0.337995515805642 0.752246260486439 1 1 1 + 29 0.664786527335565 0.503753802108471 0.742147400340731 1 1 1 + 29 0.671247104344303 0.666053504421302 -0.006381220489951 1 1 1 + 29 0.834343884306020 0.834615694415190 0.006575445965513 1 1 1 + 29 0.832027573543864 0.671234845732841 0.248336292264102 1 1 1 + 29 0.662451734049289 0.837536599362630 0.254958283361309 1 1 1 + 29 0.671908172532694 0.662993168871751 0.497648041375098 1 1 1 + 29 0.837743029380683 0.827729449210561 0.499242734401861 1 1 1 + 29 0.831863475493520 0.669653835461831 0.755278860854479 1 1 1 + 29 0.667470215051452 0.837277857394687 0.756533465417527 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.247294321402062 -0.126202826600532 0.575559834999024 + 29 0.063104301078367 0.620271568014320 -0.252028486618566 + 29 -0.573230720634656 -0.069978937585731 0.231526743578889 + 29 0.401048022079101 -0.603966447961938 0.423264607194981 + 29 -0.099629470319455 0.306844122363787 -0.594687945372949 + 29 -0.470979756634640 -0.176365515566561 -0.344828214033519 + 29 0.416944436644131 -0.119046546962744 -0.461504048750363 + 29 0.331869168475559 0.359707757641205 -0.432370356535754 + 29 -0.203657971939152 -0.075830000918766 -0.187843791790405 + 29 -0.412395143566507 -0.330405815919446 0.373996230290156 + 29 0.773386514869226 0.002500843862954 0.178739459581273 + 29 0.279910082008688 0.362378021171640 0.011630142626302 + 29 0.131142460545009 0.187063784733080 0.680909905145589 + 29 -0.253610516800216 -0.388636640894801 0.017907309353858 + 29 0.190270360854721 0.141805172698877 -0.221804244271073 + 29 -0.483610279131024 -0.569184024947361 -0.228096790711017 + 29 0.027846423001827 0.422151713349631 -0.322609947349170 + 29 -0.351658567468544 -0.433041956604903 -0.220513818825957 + 29 0.126848591016083 -0.162454230738135 0.255394251674956 + 29 -0.402801628747882 0.090002141554048 0.132374002521060 + 29 -0.303366679361505 -0.064093579472029 0.043891960413081 + 29 0.450525451405547 0.277345123341949 -0.322740533848794 + 29 -0.558122527708343 0.055573636802880 0.283991831334188 + 29 -0.202439785782737 -0.040533676799277 -0.240600434900664 + 29 0.296344656741399 0.500750334719221 0.017467836548367 + 29 0.526313382073391 -0.418204141706862 -0.394562010374210 + 29 0.463638972396653 -0.824363842856358 -0.420369069592851 + 29 -0.514244998402744 0.482091575326248 0.085564314854324 + 29 -0.054373382284447 -0.327618314515982 0.211578603416592 + 29 0.526545225858768 0.223488881553613 -0.232679187483370 + 29 0.281424493616524 -0.329179701040382 -0.190963645459227 + 29 -0.076487210266837 -0.478665803064641 0.408001696849392 + 29 -0.508346726864579 -0.470602346976087 0.444117975205575 + 29 0.097346054051947 -0.167505450989760 0.193934219460984 + 29 0.279217481971020 0.025385301103182 -0.324118420172977 + 29 -0.093768725873770 0.050139470233180 0.344022982957944 + 29 0.026050687626556 0.613898338076877 -0.428990203108841 + 29 -0.398894826463377 -0.647726223938665 0.553152675440438 + 29 0.455060618733908 0.464308265469413 -0.381659451268813 + 29 0.588194235356273 -0.047658951901907 -0.258079780438184 + 29 0.567511176279396 0.310069311294786 0.232372415582884 + 29 0.207182950577121 0.127121538772891 0.546999377135772 + 29 -0.487242840803965 0.193682435978452 -0.076510179648684 + 29 0.292279776600701 0.083159439613463 0.575449397855145 + 29 0.391267941199738 -0.240552610633141 -0.105538949161878 + 29 -0.504596835863921 0.491122357731441 -0.462949365183598 + 29 -0.569576547774748 -0.460713035541338 0.232450416257688 + 29 0.288727571023792 0.147116840915936 -0.144375072683905 + 29 -0.498416921190965 0.093819649161452 -0.400667255292548 + 29 -0.193842322708930 0.090684436240094 0.505065047486227 + 29 0.110398437424100 0.184660533322815 -0.439107099045972 + 29 -0.398369060923042 0.123600574544933 -0.094445597701957 + 29 0.097370179330420 0.188262503590961 -0.103953710513965 + 29 0.111306776941258 -0.283178413081916 0.001119201636590 + 29 -0.588148452389654 -0.541567837719778 -0.158096609710860 + 29 -0.265034769586282 0.300175684437372 0.573671115696294 + 29 0.237649123359732 -0.596779931251942 0.297787397370932 + 29 0.395043671379332 -0.212218249974268 0.016315981435490 + 29 -0.483809185048985 -0.284742003108447 -0.614307986791817 + 29 -0.338247833618005 0.176532719354854 -0.327031428949944 + 29 -0.647536750160581 0.182857778318011 0.580892399093762 + 29 0.289319646038988 0.054984463550630 0.107391213861643 + 29 0.542736879886267 0.504739613947678 0.074683788681315 + 29 -0.360262449313998 0.189504635482819 -0.611915531276007 + 29 0.439329918134165 -0.038964945168394 -0.418128245675163 + 29 0.236125841763118 -0.116032810144531 0.303124933187522 + 29 -0.031637901036746 0.474880477050001 0.052408857248667 + 29 -0.618013233264126 0.490273026172773 0.142984161394179 + 29 0.617179094270457 -0.382082668328220 -0.114807826641889 + 29 0.641628870904671 -0.511379943058079 -0.001839680711590 + 29 -0.208761180349322 0.260226083200012 0.217625756742515 + 29 0.210917734436954 0.670642136850386 0.566769210287598 + Velocity (bohr/fs) + 29 -0.000669282782327 -0.000361182942113 0.000741809109749 + 29 -0.001755635452783 0.002064379262890 -0.001884651286066 + 29 -0.002113009840767 -0.002158149139757 -0.000503063947325 + 29 0.001953600675673 -0.000709829147821 0.001901980431373 + 29 -0.003285246233195 0.000175796653467 -0.002786728885820 + 29 -0.001102836974070 -0.001910461513335 -0.000458301773216 + 29 0.001808628378205 -0.001505069720141 -0.002106705346849 + 29 0.001068752870494 -0.000286459931249 -0.002452223003084 + 29 -0.000794354727455 -0.002858626913788 0.001474067242251 + 29 -0.003128946214569 -0.002825023047775 0.002781971539478 + 29 0.001597797105892 0.000307592066379 0.003814932389070 + 29 0.001293351005569 0.002170962947949 0.001333032424742 + 29 0.000274925083993 0.000307370916461 0.001401588782442 + 29 -0.001159459337959 -0.000654313194177 0.003040232337623 + 29 0.003615876865510 0.000255204463384 -0.001600704129632 + 29 -0.002297202366768 -0.002568223122656 0.000913303638195 + 29 -0.000817460335629 0.002602863214580 -0.001075787010456 + 29 -0.001180273961102 -0.001552946519958 -0.000765577677210 + 29 0.001460025536628 -0.000040990325564 0.003081570395814 + 29 -0.001124773477691 -0.001163889325223 0.001867127611885 + 29 -0.000752572195166 -0.001232966800438 0.002156816379320 + 29 0.002941788895388 -0.000114866004125 -0.000179369514701 + 29 -0.002731889122559 -0.001944381389151 0.002401784677860 + 29 -0.000497435021512 0.002645945360091 -0.002869530413111 + 29 0.000925286890886 0.002683288553206 0.001792420316456 + 29 0.001832037841672 -0.001861779521492 -0.003535018192940 + 29 0.001744484779756 -0.001291093293971 -0.001888285128684 + 29 -0.002034543377744 0.000324875425055 0.002473525974240 + 29 0.001653108746208 0.001121374694970 -0.000285712533723 + 29 0.002564864613941 0.001700957437403 -0.001138431195531 + 29 0.002609669840012 -0.001504609342093 -0.003323886181183 + 29 0.001490542605337 -0.002250050043679 0.000028277600761 + 29 -0.001610124923430 -0.003342065162939 0.002606041518479 + 29 0.000409377577115 -0.001459345226681 0.002054490438544 + 29 0.001339670843125 -0.000658474212839 -0.003354940088134 + 29 -0.000368738101484 0.000622136228449 0.001445969723413 + 29 0.002066960959225 0.001630956398384 -0.000834326334257 + 29 -0.001687931435183 -0.002481250743647 0.001476231351542 + 29 0.001131312603532 0.001368361704364 0.001993443985788 + 29 0.001126123342339 -0.000994124401913 0.003972385876528 + 29 0.001754809014457 0.002037221980446 0.003331986073220 + 29 0.001393432507608 -0.000344801600158 0.002580243629792 + 29 -0.001154760741048 0.000336386234694 0.002174443986083 + 29 0.000353204799748 0.001649184696521 0.002422657370838 + 29 0.001543474413026 -0.002388959953294 0.002956077707232 + 29 -0.000723077733088 0.001278503917519 -0.000637358473408 + 29 -0.001679279358817 -0.001630304051250 0.002669009661100 + 29 0.002893851743787 0.000246088243135 0.001514809704235 + 29 -0.001630414112405 0.000575160514519 -0.002677170093936 + 29 0.000416410709143 -0.001428326879835 0.001083921038734 + 29 -0.002208952032402 0.001547655035519 -0.002556706743748 + 29 -0.002988122131452 -0.000174856362929 -0.000988286886093 + 29 0.001881534049776 0.001591798184948 -0.001296656697677 + 29 -0.001293268596956 0.000925316845883 0.000327127147073 + 29 -0.002653511351024 -0.002104457927437 -0.001180140700339 + 29 0.001369812929870 0.002819769947171 0.001561536326362 + 29 0.002432006960651 -0.001126249316126 -0.000067973649200 + 29 0.002896652455775 -0.000339337518711 0.002097320331187 + 29 -0.003032009411516 -0.002048212820545 -0.000470760700768 + 29 -0.001758456595083 0.001532682075007 -0.001867247196498 + 29 -0.001628946946943 0.002350623652790 0.002394127679934 + 29 0.001061018002008 -0.000651004242795 -0.002222646216261 + 29 0.001030654046313 0.001969019650656 0.000890844533361 + 29 -0.000295806496024 0.002182489272191 -0.002028099094514 + 29 0.002088030276335 -0.000317790944513 -0.001882125255588 + 29 0.000056254259646 0.001285208045509 0.002381133819236 + 29 -0.000878699728130 0.001999262151045 -0.000989293165167 + 29 -0.001307087905641 0.001669234724658 0.002015198656512 + 29 0.001963729729843 -0.001545968040451 -0.000770222194438 + 29 0.001378465033384 -0.002603221114447 -0.000404176927508 + 29 -0.000497027441826 0.001424916836154 0.001988070821621 + 29 -0.000066470246585 0.000936658580370 0.001511858604672 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 + 29 0.1661384412E+03 -0.1678642203E+04 0.1899944329E+02 + 29 0.1661745236E+03 -0.1678480182E+04 0.1900007300E+02 + 29 0.1661738044E+03 -0.1678442066E+04 0.1900023788E+02 + 29 0.1661893396E+03 -0.1678341053E+04 0.1900080341E+02 + 29 0.1662056640E+03 -0.1678322533E+04 0.1900033396E+02 + 29 0.1662008485E+03 -0.1678309033E+04 0.1900129354E+02 + 29 0.1661473853E+03 -0.1678577445E+04 0.1900036037E+02 + 29 0.1661487046E+03 -0.1678668624E+04 0.1899799669E+02 + 29 0.1661706729E+03 -0.1678529404E+04 0.1899971146E+02 + 29 0.1661401865E+03 -0.1678723342E+04 0.1899647298E+02 + 29 0.1662100691E+03 -0.1678224185E+04 0.1900137722E+02 + 29 0.1661604175E+03 -0.1678555584E+04 0.1899997047E+02 + 29 0.1661822603E+03 -0.1678362442E+04 0.1900089418E+02 + 29 0.1661765818E+03 -0.1678337662E+04 0.1900111142E+02 + 29 0.1661706002E+03 -0.1678469056E+04 0.1899950833E+02 + 29 0.1662213982E+03 -0.1678261289E+04 0.1900145680E+02 + 29 0.1661903852E+03 -0.1678404743E+04 0.1900055490E+02 + 29 0.1661276342E+03 -0.1678618491E+04 0.1900070651E+02 + 29 0.1661459729E+03 -0.1678637147E+04 0.1899862958E+02 + 29 0.1661977832E+03 -0.1678368923E+04 0.1900014939E+02 + 29 0.1661780895E+03 -0.1678410251E+04 0.1900032586E+02 + 29 0.1661731525E+03 -0.1678584830E+04 0.1899826742E+02 + 29 0.1661287745E+03 -0.1678729883E+04 0.1899803061E+02 + 29 0.1661545676E+03 -0.1678433148E+04 0.1900103370E+02 + 29 0.1661371775E+03 -0.1678774900E+04 0.1899671760E+02 + 29 0.1661951530E+03 -0.1678273445E+04 0.1900049752E+02 + 29 0.1662217479E+03 -0.1678182426E+04 0.1900117931E+02 + 29 0.1661602283E+03 -0.1678607886E+04 0.1899822210E+02 + 29 0.1661784023E+03 -0.1678316686E+04 0.1900264569E+02 + 29 0.1661296122E+03 -0.1678639372E+04 0.1899803396E+02 + 29 0.1661940252E+03 -0.1678309742E+04 0.1900025473E+02 + 29 0.1661379764E+03 -0.1678644017E+04 0.1899920492E+02 + 29 0.1661653310E+03 -0.1678422076E+04 0.1899998892E+02 + 29 0.1661611765E+03 -0.1678420999E+04 0.1900200206E+02 + 29 0.1661671841E+03 -0.1678423988E+04 0.1899962957E+02 + 29 0.1661844886E+03 -0.1678436891E+04 0.1899976851E+02 + 29 0.1662045437E+03 -0.1678432475E+04 0.1899902421E+02 + 29 0.1662501920E+03 -0.1678182332E+04 0.1900118067E+02 + 29 0.1661899652E+03 -0.1678366040E+04 0.1900027205E+02 + 29 0.1661589367E+03 -0.1678434493E+04 0.1900072205E+02 + 29 0.1661571388E+03 -0.1678486302E+04 0.1900065734E+02 + 29 0.1661995748E+03 -0.1678338043E+04 0.1900040366E+02 + 29 0.1661714609E+03 -0.1678488318E+04 0.1899928071E+02 + 29 0.1662010480E+03 -0.1678294458E+04 0.1900135843E+02 + 29 0.1661699629E+03 -0.1678495692E+04 0.1899946659E+02 + 29 0.1661924252E+03 -0.1678373316E+04 0.1900082171E+02 + 29 0.1661592451E+03 -0.1678449444E+04 0.1899981633E+02 + 29 0.1661486359E+03 -0.1678615171E+04 0.1899906981E+02 + 29 0.1662290083E+03 -0.1678131418E+04 0.1900114518E+02 + 29 0.1661743061E+03 -0.1678492651E+04 0.1899980876E+02 + 29 0.1661866020E+03 -0.1678440669E+04 0.1899860686E+02 + 29 0.1662006298E+03 -0.1678264818E+04 0.1900151233E+02 + 29 0.1661615428E+03 -0.1678413455E+04 0.1900037435E+02 + 29 0.1661213844E+03 -0.1678689059E+04 0.1899939757E+02 + 29 0.1661478151E+03 -0.1678453376E+04 0.1899971323E+02 + 29 0.1661846981E+03 -0.1678320903E+04 0.1900104794E+02 + 29 0.1662065045E+03 -0.1678228872E+04 0.1900115520E+02 + 29 0.1661460252E+03 -0.1678490023E+04 0.1899958082E+02 + 29 0.1661504551E+03 -0.1678626114E+04 0.1899864778E+02 + 29 0.1661333771E+03 -0.1678536054E+04 0.1900058510E+02 + 29 0.1661837568E+03 -0.1678385393E+04 0.1899928157E+02 + 29 0.1661560746E+03 -0.1678529318E+04 0.1899955432E+02 + 29 0.1661819451E+03 -0.1678360314E+04 0.1900144635E+02 + 29 0.1661890355E+03 -0.1678469756E+04 0.1899905217E+02 + 29 0.1661546690E+03 -0.1678517744E+04 0.1899957404E+02 + 29 0.1661934569E+03 -0.1678364516E+04 0.1900022826E+02 + 29 0.1661752978E+03 -0.1678286054E+04 0.1900237112E+02 + 29 0.1661759642E+03 -0.1678432461E+04 0.1899930145E+02 + 29 0.1661343920E+03 -0.1678712233E+04 0.1899800363E+02 + 29 0.1661952177E+03 -0.1678268522E+04 0.1900161309E+02 + 29 0.1661907936E+03 -0.1678461815E+04 0.1899932059E+02 + 29 0.1661723273E+03 -0.1678484453E+04 0.1899967504E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2400000000E+02, Etot,Ep,Ek (eV) = -0.3576806906E+06 -0.3576813647E+06 0.6741284952E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2400000000E+02 0.72435E+02 0.30000E+03 0.24326E+03 0.10000E+03 0.58383E+04 + TOTAL MOMENTUM + 0.46241E+00 -0.43254E+00 0.19587E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.5599861798E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732446E+03 -0.594174E+00 -0.177779E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.594169E+00 0.732430E+03 -0.276618E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.177789E+00 -0.276624E+00 0.732750E+03 + Pressure Internal(Hartree/bohr^3) + -0.4666332986E-02 0.3785403876E-05 0.1132641373E-05 + 0.3785403876E-05 -0.4666233351E-02 0.1762321752E-05 + 0.1132641373E-05 0.1762321752E-05 -0.4668272185E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998046922012204 0.998943437877038 0.005165144483679 1 1 1 + 29 0.164506348535953 0.172037811338865 0.994509487558204 1 1 1 + 29 0.161393832409015 0.996674726578955 0.250423052749850 1 1 1 + 29 0.004314339059898 0.163198316401842 0.256480884943415 1 1 1 + 29 0.994944171119785 0.001508669170676 0.490505147361673 1 1 1 + 29 0.163182901541153 0.163209308772035 0.496992255860995 1 1 1 + 29 0.170940323696181 0.997408195165909 0.742802803412378 1 1 1 + 29 0.002865221853100 0.167771534923927 0.742216150356933 1 1 1 + 29 0.997986250875021 0.329053175933730 0.001919350799983 1 1 1 + 29 0.160583139107263 0.494631866835604 0.008154089964443 1 1 1 + 29 0.172041097013672 0.333787358832443 0.259092774204723 1 1 1 + 29 0.002991240341091 0.504587416643315 0.252915654629226 1 1 1 + 29 0.000954468233613 0.334504154900632 0.507180844643101 1 1 1 + 29 0.164052614452817 0.497529266552347 0.506492384082281 1 1 1 + 29 0.172459503990741 0.334208015285106 0.745337788202275 1 1 1 + 29 0.994884032552389 0.494122767972082 0.750553107027424 1 1 1 + 29 0.998927404696730 0.672017213568535 0.995809943152616 1 1 1 + 29 0.163547175378439 0.829404057771157 0.997020843622986 1 1 1 + 29 0.169231941685753 0.665940089467308 0.258033308506281 1 1 1 + 29 0.996822437449969 0.832085022913197 0.254674542995277 1 1 1 + 29 0.997700261178136 0.664658307071434 0.504837340430209 1 1 1 + 29 0.172632741121104 0.834309767405593 0.497741374761599 1 1 1 + 29 0.160553931691303 0.664137291356877 0.756776214945222 1 1 1 + 29 0.998510492105330 0.836835963320937 0.742609131954243 1 1 1 + 29 0.335837876665449 0.005813342120096 0.003846391547756 1 1 1 + 29 0.504725207630892 0.162398779365493 0.990095103118649 1 1 1 + 29 0.504349766097338 0.994848045859883 0.243542128938480 1 1 1 + 29 0.328322453337433 0.169097668329480 0.255753802737477 1 1 1 + 29 0.335421200355118 0.000201169842470 0.500728923265611 1 1 1 + 29 0.505749867398138 0.169970705028570 0.496287413336918 1 1 1 + 29 0.504805604069454 0.996631009831857 0.741905063472276 1 1 1 + 29 0.335078113209014 0.161544231375669 0.752621555394064 1 1 1 + 29 0.328990556971494 0.326756163561432 0.008230342898403 1 1 1 + 29 0.500947217079963 0.497361695741873 0.005464343610748 1 1 1 + 29 0.502998715547561 0.332507137435013 0.241103887415369 1 1 1 + 29 0.332420255851571 0.501059936510859 0.255095779588494 1 1 1 + 29 0.336366685946730 0.338130765620599 0.495648210325781 1 1 1 + 29 0.496022897004315 0.493929321447760 0.506527760369765 1 1 1 + 29 0.503479100129290 0.337125140217480 0.751870362066893 1 1 1 + 29 0.337301772110915 0.498407600719217 0.756756347189480 1 1 1 + 29 0.338119432052562 0.670802887850439 0.008467959593891 1 1 1 + 29 0.502794981179142 0.833344110396421 0.008729796524050 1 1 1 + 29 0.496378714379892 0.667935522634533 0.254161715622499 1 1 1 + 29 0.335072312970345 0.835946926824057 0.258548327503328 1 1 1 + 29 0.337078457221132 0.662392575837200 0.505586675250370 1 1 1 + 29 0.496895962123483 0.837150855043884 0.495776408963459 1 1 1 + 29 0.495296305154915 0.662438779894948 0.757155667580856 1 1 1 + 29 0.338560674853131 0.834325027534192 0.752302312798466 1 1 1 + 29 0.662395245555426 0.001174008615598 0.991952044196019 1 1 1 + 29 0.833109391129394 0.165052424366126 0.005349830829304 1 1 1 + 29 0.830747464071234 0.002945156915924 0.242036647972764 1 1 1 + 29 0.660933403896208 0.166911921799036 0.247238686604568 1 1 1 + 29 0.669637190766409 0.002998730443006 0.496628139447073 1 1 1 + 29 0.832012251362918 0.166823799063851 0.500682190752557 1 1 1 + 29 0.827237638996118 0.994842844719015 0.746529062230721 1 1 1 + 29 0.667519776303405 0.171791872309490 0.756625532255715 1 1 1 + 29 0.671007721356995 0.329367319080184 0.001717183492757 1 1 1 + 29 0.839001979576314 0.498652844648522 0.004635801727975 1 1 1 + 29 0.827076953754184 0.329315090755397 0.245270042420943 1 1 1 + 29 0.662891790222118 0.502841946551254 0.244123667251583 1 1 1 + 29 0.661775013364536 0.337374178626569 0.508535241265585 1 1 1 + 29 0.835975324614094 0.499300368276970 0.496013478295307 1 1 1 + 29 0.836940042971265 0.338090136627430 0.752312085367242 1 1 1 + 29 0.664774300091697 0.503861266472942 0.742002175226525 1 1 1 + 29 0.671348114477954 0.666037936064324 0.993482437422581 1 1 1 + 29 0.834345038281830 0.834680567920225 0.006750304013368 1 1 1 + 29 0.831983994850690 0.671331182686283 0.248261774245275 1 1 1 + 29 0.662390899537625 0.837616378159771 0.255107459360321 1 1 1 + 29 0.672001743929056 0.662918778392280 0.497591655918854 1 1 1 + 29 0.837807256736653 0.827603262301925 0.499212533700548 1 1 1 + 29 0.831840159450901 0.669723043558308 0.755425226117621 1 1 1 + 29 0.667465427843114 0.837319859658606 0.756640564877181 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001953077987796 -0.001056562122962 0.005165144483679 1 1 1 + 29 0.164506348535953 0.172037811338864 -0.005490512441796 1 1 1 + 29 0.161393832409015 -0.003325273421046 0.250423052749850 1 1 1 + 29 0.004314339059898 0.163198316401841 0.256480884943415 1 1 1 + 29 -0.005055828880216 0.001508669170677 0.490505147361673 1 1 1 + 29 0.163182901541152 0.163209308772035 0.496992255860995 1 1 1 + 29 0.170940323696181 -0.002591804834090 0.742802803412378 1 1 1 + 29 0.002865221853100 0.167771534923927 0.742216150356932 1 1 1 + 29 -0.002013749124979 0.329053175933730 0.001919350799983 1 1 1 + 29 0.160583139107263 0.494631866835604 0.008154089964443 1 1 1 + 29 0.172041097013672 0.333787358832443 0.259092774204724 1 1 1 + 29 0.002991240341091 0.504587416643316 0.252915654629225 1 1 1 + 29 0.000954468233614 0.334504154900633 0.507180844643101 1 1 1 + 29 0.164052614452817 0.497529266552348 0.506492384082281 1 1 1 + 29 0.172459503990741 0.334208015285106 0.745337788202275 1 1 1 + 29 -0.005115967447611 0.494122767972082 0.750553107027424 1 1 1 + 29 -0.001072595303270 0.672017213568535 -0.004190056847384 1 1 1 + 29 0.163547175378439 0.829404057771157 -0.002979156377014 1 1 1 + 29 0.169231941685752 0.665940089467308 0.258033308506281 1 1 1 + 29 -0.003177562550031 0.832085022913197 0.254674542995277 1 1 1 + 29 -0.002299738821864 0.664658307071435 0.504837340430209 1 1 1 + 29 0.172632741121104 0.834309767405593 0.497741374761599 1 1 1 + 29 0.160553931691302 0.664137291356877 0.756776214945222 1 1 1 + 29 -0.001489507894669 0.836835963320937 0.742609131954243 1 1 1 + 29 0.335837876665448 0.005813342120096 0.003846391547755 1 1 1 + 29 0.504725207630892 0.162398779365492 -0.009904896881350 1 1 1 + 29 0.504349766097339 -0.005151954140117 0.243542128938480 1 1 1 + 29 0.328322453337433 0.169097668329480 0.255753802737477 1 1 1 + 29 0.335421200355118 0.000201169842470 0.500728923265611 1 1 1 + 29 0.505749867398138 0.169970705028569 0.496287413336919 1 1 1 + 29 0.504805604069455 -0.003368990168143 0.741905063472276 1 1 1 + 29 0.335078113209014 0.161544231375669 0.752621555394065 1 1 1 + 29 0.328990556971494 0.326756163561432 0.008230342898403 1 1 1 + 29 0.500947217079964 0.497361695741873 0.005464343610748 1 1 1 + 29 0.502998715547561 0.332507137435013 0.241103887415370 1 1 1 + 29 0.332420255851571 0.501059936510859 0.255095779588493 1 1 1 + 29 0.336366685946730 0.338130765620598 0.495648210325781 1 1 1 + 29 0.496022897004316 0.493929321447760 0.506527760369765 1 1 1 + 29 0.503479100129290 0.337125140217479 0.751870362066893 1 1 1 + 29 0.337301772110915 0.498407600719217 0.756756347189479 1 1 1 + 29 0.338119432052562 0.670802887850439 0.008467959593891 1 1 1 + 29 0.502794981179141 0.833344110396420 0.008729796524050 1 1 1 + 29 0.496378714379893 0.667935522634533 0.254161715622499 1 1 1 + 29 0.335072312970345 0.835946926824057 0.258548327503328 1 1 1 + 29 0.337078457221132 0.662392575837199 0.505586675250371 1 1 1 + 29 0.496895962123483 0.837150855043884 0.495776408963459 1 1 1 + 29 0.495296305154916 0.662438779894948 0.757155667580855 1 1 1 + 29 0.338560674853131 0.834325027534192 0.752302312798466 1 1 1 + 29 0.662395245555426 0.001174008615598 -0.008047955803981 1 1 1 + 29 0.833109391129394 0.165052424366125 0.005349830829304 1 1 1 + 29 0.830747464071234 0.002945156915925 0.242036647972764 1 1 1 + 29 0.660933403896208 0.166911921799036 0.247238686604568 1 1 1 + 29 0.669637190766409 0.002998730443006 0.496628139447073 1 1 1 + 29 0.832012251362918 0.166823799063851 0.500682190752557 1 1 1 + 29 0.827237638996118 -0.005157155280985 0.746529062230721 1 1 1 + 29 0.667519776303405 0.171791872309490 0.756625532255714 1 1 1 + 29 0.671007721356995 0.329367319080185 0.001717183492757 1 1 1 + 29 0.839001979576314 0.498652844648522 0.004635801727974 1 1 1 + 29 0.827076953754183 0.329315090755397 0.245270042420943 1 1 1 + 29 0.662891790222118 0.502841946551254 0.244123667251583 1 1 1 + 29 0.661775013364536 0.337374178626569 0.508535241265586 1 1 1 + 29 0.835975324614094 0.499300368276970 0.496013478295308 1 1 1 + 29 0.836940042971265 0.338090136627430 0.752312085367242 1 1 1 + 29 0.664774300091698 0.503861266472942 0.742002175226525 1 1 1 + 29 0.671348114477953 0.666037936064323 -0.006517562577419 1 1 1 + 29 0.834345038281830 0.834680567920224 0.006750304013368 1 1 1 + 29 0.831983994850690 0.671331182686283 0.248261774245275 1 1 1 + 29 0.662390899537625 0.837616378159771 0.255107459360321 1 1 1 + 29 0.672001743929055 0.662918778392280 0.497591655918853 1 1 1 + 29 0.837807256736653 0.827603262301925 0.499212533700548 1 1 1 + 29 0.831840159450901 0.669723043558308 0.755425226117621 1 1 1 + 29 0.667465427843114 0.837319859658606 0.756640564877182 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.251386512993840 -0.126619587401745 0.580807259830591 + 29 0.058151821858628 0.632039545335159 -0.257480937168628 + 29 -0.582293183083470 -0.074004354664533 0.231537562211568 + 29 0.409975200383489 -0.609442538051730 0.430561102261049 + 29 -0.103694879488997 0.308102015685169 -0.601980784460946 + 29 -0.477784113028894 -0.178430086217100 -0.350759301293454 + 29 0.422403398142546 -0.122824337116852 -0.470812926248138 + 29 0.337634407261584 0.362025698989368 -0.440963903369164 + 29 -0.204370841511038 -0.082798011773956 -0.186783203467561 + 29 -0.419707559854846 -0.333059364062274 0.379061739797151 + 29 0.782457432952186 0.002530617381848 0.185269692759679 + 29 0.283039084751256 0.366704332459455 0.011866512884568 + 29 0.132715748171085 0.190215022943374 0.687722042356465 + 29 -0.260231264373101 -0.394285985447259 0.023518880158936 + 29 0.199517014638550 0.147611707091657 -0.227886262399716 + 29 -0.492132245995130 -0.578075198533512 -0.229596708756898 + 29 0.027642756414465 0.430483488250831 -0.328841734780147 + 29 -0.356407403653841 -0.440390315963557 -0.223193358629156 + 29 0.130299227750508 -0.164282067790742 0.262175464430634 + 29 -0.410356479399826 0.089191977521840 0.139853225046164 + 29 -0.306686221568876 -0.066544688048089 0.047390918601733 + 29 0.458821522553613 0.279772391410970 -0.330125964296141 + 29 -0.567555339060209 0.053537852200747 0.289947062384980 + 29 -0.207499287146162 -0.032918342225407 -0.252045706977732 + 29 0.301443920533403 0.509005961377706 0.021251294494695 + 29 0.532680906026088 -0.426202976978537 -0.400560816056473 + 29 0.469623987988140 -0.835043542472885 -0.428839119476730 + 29 -0.521820526984667 0.486364592548366 0.090721674615168 + 29 -0.052136567301629 -0.326695169469483 0.211722281153198 + 29 0.533926497690446 0.226613995215358 -0.240456767223561 + 29 0.287892548545437 -0.338685910188842 -0.199812691128552 + 29 -0.074240830523312 -0.487545734037824 0.410348832684927 + 29 -0.513554444389469 -0.477219097735977 0.450578525274857 + 29 0.099503367258254 -0.176239467639575 0.199497072794266 + 29 0.283612154570778 0.026379751963169 -0.335742250776512 + 29 -0.094254805691283 0.052614944732616 0.351477986779755 + 29 0.028258602705888 0.622075176699649 -0.435780034057430 + 29 -0.405574463709643 -0.658930398672001 0.557880808439790 + 29 0.460413192270460 0.470964514965738 -0.382309893040893 + 29 0.595295670038138 -0.049877933936863 -0.255377344165354 + 29 0.575414588217954 0.314266031493877 0.237435724446813 + 29 0.211598166451761 0.128118509538914 0.556453744856776 + 29 -0.494407893468395 0.195423728543249 -0.074877712817049 + 29 0.292250352456683 0.088139689044368 0.584965759921230 + 29 0.398678993474417 -0.249423450970841 -0.103881003857027 + 29 -0.509410829219274 0.499159479321868 -0.467426409359546 + 29 -0.576033306786058 -0.465053641249665 0.234770821542615 + 29 0.297223787557394 0.146556320445412 -0.144251494236955 + 29 -0.507001554780467 0.097182144782486 -0.409001409281320 + 29 -0.193970422961853 0.088820863094379 0.512479611054307 + 29 0.104796727784357 0.188551914697599 -0.449945543371559 + 29 -0.410833799396819 0.124249930783304 -0.094218656818064 + 29 0.104095392738373 0.193208694454866 -0.108019012710383 + 29 0.108243435543914 -0.284945775907350 0.002153938460714 + 29 -0.596443001914019 -0.549708335055331 -0.160495413866340 + 29 -0.265485175864849 0.309537704107938 0.585689585607214 + 29 0.244073477358576 -0.606236697738051 0.298914949241176 + 29 0.404179411897813 -0.214514414136328 0.016068691216495 + 29 -0.490694396414167 -0.289119045610641 -0.620302551114331 + 29 -0.347123877049256 0.182106084554307 -0.334737260349946 + 29 -0.655376195185816 0.186566543585317 0.590033302505078 + 29 0.296018410068966 0.053806294704026 0.103645418743295 + 29 0.549531294294386 0.513583636219341 0.076463735561876 + 29 -0.365276366612808 0.195330985692381 -0.621720239150221 + 29 0.448747111236291 -0.038657413930420 -0.426766381759724 + 29 0.239709283305875 -0.116403626177049 0.312758202124222 + 29 -0.033153288118809 0.485828103237804 0.050727022516805 + 29 -0.627425482080446 0.500416407479691 0.147899552054609 + 29 0.624055199409605 -0.387397512168571 -0.115823102458287 + 29 0.652911226325290 -0.520186731405815 -0.004506875891547 + 29 -0.214020877188261 0.264661743286616 0.225708312963800 + 29 0.210969424493105 0.681508348740884 0.575516519705093 + Velocity (bohr/fs) + 29 -0.000627992905808 -0.000341294001491 0.000607375676898 + 29 -0.001857285276135 0.001979010708349 -0.001899809513770 + 29 -0.002044180582162 -0.002240059808042 -0.000595106386876 + 29 0.001927762405611 -0.000565489708744 0.001867389867094 + 29 -0.003412263737429 0.000093862728629 -0.002744028677248 + 29 -0.001016138727715 -0.001949578065067 -0.000378013253940 + 29 0.001771706522819 -0.001541414608773 -0.002070361700414 + 29 0.001021447280256 -0.000406154355569 -0.002441043127662 + 29 -0.000772353335187 -0.002971837046538 0.001599488490632 + 29 -0.003156139047307 -0.002862473357030 0.002804205757880 + 29 0.001445561706074 0.000321541750586 0.003943641670836 + 29 0.001272422561504 0.002167540820580 0.001393238650237 + 29 0.000249295947132 0.000266630942010 0.001267483062883 + 29 -0.001139350373639 -0.000570556423555 0.003179330532314 + 29 0.003731293908567 0.000224879296446 -0.001611089495193 + 29 -0.002263576972542 -0.002522346110641 0.001024147750419 + 29 -0.000864648094476 0.002601917478864 -0.001031468955916 + 29 -0.001132629551295 -0.001498808199079 -0.000736961300996 + 29 0.001491975369342 0.000005046240995 0.003152702328210 + 29 -0.001059041802724 -0.001245791367719 0.001916303195172 + 29 -0.000698900372548 -0.001272656551424 0.002246404522090 + 29 0.002948697872089 -0.000202185835718 -0.000092036118654 + 29 -0.002696997883807 -0.002053260670792 0.002432174102802 + 29 -0.000460973929443 0.002783089137657 -0.002934197591080 + 29 0.000881664381839 0.002663104064371 0.001872328134411 + 29 0.001763970200038 -0.001826652691827 -0.003587034529463 + 29 0.001690704697655 -0.001108999214823 -0.001853718822595 + 29 -0.001979514171880 0.000198133818480 0.002565752231756 + 29 0.001747696456365 0.001271036375495 -0.000361534758731 + 29 0.002531575362163 0.001716069726649 -0.001123297297734 + 29 0.002650665512687 -0.001478358240673 -0.003425214233675 + 29 0.001583862290149 -0.002215572936224 -0.000090578847825 + 29 -0.001536908629035 -0.003362437449736 0.002599069210868 + 29 0.000400011948608 -0.001478542397121 0.002094809783560 + 29 0.001320971914239 -0.000697522714735 -0.003418225518595 + 29 -0.000358728202970 0.000636752212303 0.001412859011253 + 29 0.002157689165504 0.001527289984753 -0.000747143384656 + 29 -0.001650369097993 -0.002407806703577 0.001383528533609 + 29 0.001050864130923 0.001296325020454 0.002200857719107 + 29 0.001006058404342 -0.001027270707148 0.004237504471256 + 29 0.001670724763892 0.002042799386847 0.003422092013188 + 29 0.001398460078398 -0.000398759250308 0.002541375286261 + 29 -0.001065711338494 0.000295294547283 0.002300519621941 + 29 0.000284210605220 0.001702777877084 0.002367896547965 + 29 0.001501146851830 -0.002431070175741 0.003128003759478 + 29 -0.000608660858317 0.001194095931128 -0.000531132778842 + 29 -0.001591194001418 -0.001572172505488 0.002727835813892 + 29 0.002945974838199 0.000214702538622 0.001629544037935 + 29 -0.001560587837093 0.000574570637311 -0.002686084127160 + 29 0.000493261472010 -0.001522902582108 0.000986216328915 + 29 -0.002346048161800 0.001566740892031 -0.002548207524881 + 29 -0.003011953789621 -0.000219613004637 -0.001007768804493 + 29 0.001941791717811 0.001611778932577 -0.001327440746560 + 29 -0.001387276889518 0.001052955707397 0.000342267987813 + 29 -0.002606223493189 -0.002044657575627 -0.001189699425529 + 29 0.001513154601497 0.002864864955044 0.001465808418037 + 29 0.002477385193742 -0.001003322129968 -0.000158868765784 + 29 0.002917581992133 -0.000292859842215 0.002192718807438 + 29 -0.003033655979707 -0.002061729209879 -0.000311890509236 + 29 -0.001741756259042 0.001553193623031 -0.001859209074595 + 29 -0.001515351897631 0.002408610906653 0.002336460565333 + 29 0.001025706042857 -0.000698072481350 -0.002359785454367 + 29 0.000919429550571 0.001913467572580 0.000911183990504 + 29 -0.000203358656199 0.002230183684262 -0.001943741222168 + 29 0.002057293188792 -0.000321564850350 -0.001847898406345 + 29 -0.000010954393537 0.001380724261023 0.002404375928921 + 29 -0.000911144031274 0.001953617243436 -0.001051685412334 + 29 -0.001186565140960 0.001603425825400 0.002068704788915 + 29 0.001875181822253 -0.001506765904148 -0.000773126202393 + 29 0.001254138351549 -0.002576009377175 -0.000422545751851 + 29 -0.000458660391051 0.001415861984738 0.002017888187533 + 29 -0.000131615114624 0.000782771532312 0.001416266514559 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 + 29 0.1661386622E+03 -0.1678667156E+04 0.1899959307E+02 + 29 0.1661752973E+03 -0.1678480394E+04 0.1900003856E+02 + 29 0.1661741298E+03 -0.1678441992E+04 0.1900025502E+02 + 29 0.1661899012E+03 -0.1678321280E+04 0.1900071642E+02 + 29 0.1662061761E+03 -0.1678287196E+04 0.1900011731E+02 + 29 0.1662024469E+03 -0.1678319407E+04 0.1900144046E+02 + 29 0.1661473213E+03 -0.1678570931E+04 0.1900031834E+02 + 29 0.1661490346E+03 -0.1678676388E+04 0.1899797435E+02 + 29 0.1661719093E+03 -0.1678561483E+04 0.1899990808E+02 + 29 0.1661395087E+03 -0.1678670041E+04 0.1899595033E+02 + 29 0.1662106871E+03 -0.1678185184E+04 0.1900113716E+02 + 29 0.1661614238E+03 -0.1678564784E+04 0.1900005697E+02 + 29 0.1661831057E+03 -0.1678373170E+04 0.1900102045E+02 + 29 0.1661776505E+03 -0.1678351823E+04 0.1900127430E+02 + 29 0.1661712573E+03 -0.1678478209E+04 0.1899951500E+02 + 29 0.1662225052E+03 -0.1678229517E+04 0.1900130589E+02 + 29 0.1661915632E+03 -0.1678406508E+04 0.1900062173E+02 + 29 0.1661277682E+03 -0.1678640733E+04 0.1900087620E+02 + 29 0.1661461043E+03 -0.1678648198E+04 0.1899868093E+02 + 29 0.1661993584E+03 -0.1678402567E+04 0.1900043013E+02 + 29 0.1661792593E+03 -0.1678437345E+04 0.1900056972E+02 + 29 0.1661740002E+03 -0.1678588722E+04 0.1899826752E+02 + 29 0.1661287213E+03 -0.1678715235E+04 0.1899784846E+02 + 29 0.1661547101E+03 -0.1678443727E+04 0.1900116337E+02 + 29 0.1661373843E+03 -0.1678782734E+04 0.1899660890E+02 + 29 0.1661954502E+03 -0.1678207603E+04 0.1900006845E+02 + 29 0.1662227675E+03 -0.1678129621E+04 0.1900083827E+02 + 29 0.1661612287E+03 -0.1678611899E+04 0.1899816004E+02 + 29 0.1661800372E+03 -0.1678365641E+04 0.1900308183E+02 + 29 0.1661293014E+03 -0.1678628111E+04 0.1899787584E+02 + 29 0.1661945676E+03 -0.1678281475E+04 0.1900007378E+02 + 29 0.1661381757E+03 -0.1678658465E+04 0.1899927450E+02 + 29 0.1661646923E+03 -0.1678355819E+04 0.1899949178E+02 + 29 0.1661624059E+03 -0.1678443217E+04 0.1900222172E+02 + 29 0.1661678018E+03 -0.1678426631E+04 0.1899960863E+02 + 29 0.1661858273E+03 -0.1678479202E+04 0.1900004436E+02 + 29 0.1662062474E+03 -0.1678431439E+04 0.1899895842E+02 + 29 0.1662515034E+03 -0.1678128674E+04 0.1900082912E+02 + 29 0.1661911316E+03 -0.1678381554E+04 0.1900034263E+02 + 29 0.1661595758E+03 -0.1678448704E+04 0.1900078819E+02 + 29 0.1661569436E+03 -0.1678449708E+04 0.1900040866E+02 + 29 0.1662007919E+03 -0.1678345575E+04 0.1900044072E+02 + 29 0.1661724591E+03 -0.1678513296E+04 0.1899943479E+02 + 29 0.1662021583E+03 -0.1678283403E+04 0.1900134156E+02 + 29 0.1661704487E+03 -0.1678502421E+04 0.1899947834E+02 + 29 0.1661936637E+03 -0.1678374632E+04 0.1900084762E+02 + 29 0.1661594159E+03 -0.1678418010E+04 0.1899958062E+02 + 29 0.1661486587E+03 -0.1678634714E+04 0.1899913783E+02 + 29 0.1662310475E+03 -0.1678124493E+04 0.1900116690E+02 + 29 0.1661758463E+03 -0.1678526901E+04 0.1900005474E+02 + 29 0.1661875582E+03 -0.1678437914E+04 0.1899859921E+02 + 29 0.1662024229E+03 -0.1678275548E+04 0.1900164542E+02 + 29 0.1661628557E+03 -0.1678443909E+04 0.1900059118E+02 + 29 0.1661218380E+03 -0.1678742187E+04 0.1899974990E+02 + 29 0.1661476822E+03 -0.1678416053E+04 0.1899946449E+02 + 29 0.1661858422E+03 -0.1678318015E+04 0.1900107986E+02 + 29 0.1662080282E+03 -0.1678225948E+04 0.1900119315E+02 + 29 0.1661459648E+03 -0.1678491853E+04 0.1899962287E+02 + 29 0.1661501588E+03 -0.1678583360E+04 0.1899830961E+02 + 29 0.1661334482E+03 -0.1678540945E+04 0.1900065605E+02 + 29 0.1661841087E+03 -0.1678342617E+04 0.1899895885E+02 + 29 0.1661568595E+03 -0.1678573741E+04 0.1899984541E+02 + 29 0.1661827274E+03 -0.1678355448E+04 0.1900149354E+02 + 29 0.1661900196E+03 -0.1678464426E+04 0.1899898421E+02 + 29 0.1661553855E+03 -0.1678520812E+04 0.1899961906E+02 + 29 0.1661948733E+03 -0.1678390324E+04 0.1900046400E+02 + 29 0.1661763935E+03 -0.1678298735E+04 0.1900260283E+02 + 29 0.1661766661E+03 -0.1678418834E+04 0.1899922929E+02 + 29 0.1661344993E+03 -0.1678704828E+04 0.1899790632E+02 + 29 0.1661962372E+03 -0.1678242233E+04 0.1900154453E+02 + 29 0.1661920355E+03 -0.1678482552E+04 0.1899948921E+02 + 29 0.1661734075E+03 -0.1678484892E+04 0.1899967321E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2500000000E+02, Etot,Ep,Ek (eV) = -0.3576806143E+06 -0.3576813130E+06 0.6986638213E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2500000000E+02 0.75071E+02 0.30000E+03 0.23653E+03 0.10000E+03 0.59133E+04 + TOTAL MOMENTUM + 0.48888E+00 -0.45730E+00 0.20723E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.6524845517E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732293E+03 -0.613424E+00 -0.176036E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.613418E+00 0.732276E+03 -0.280299E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.176036E+00 -0.280275E+00 0.732616E+03 + Pressure Internal(Hartree/bohr^3) + -0.4665360688E-02 0.3908039107E-05 0.1121506499E-05 + 0.3908039107E-05 -0.4665252024E-02 0.1785678752E-05 + 0.1121506499E-05 0.1785678752E-05 -0.4667418130E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998017232586788 0.998927232738742 0.005204676979807 1 1 1 + 29 0.164412940359396 0.172132491644316 0.994369489782880 1 1 1 + 29 0.161295541149017 0.996563074856265 0.250375926638919 1 1 1 + 29 0.004408004972791 0.163174258912115 0.256616633380238 1 1 1 + 29 0.994774029875902 0.001511216196628 0.490305350494413 1 1 1 + 29 0.163135358180019 0.163112932389928 0.496967539611852 1 1 1 + 29 0.171026088408329 0.997331868601750 0.742652231470079 1 1 1 + 29 0.002914010421369 0.167748667240911 0.742037423247997 1 1 1 + 29 0.997949004185363 0.328904942609423 0.002041448011592 1 1 1 + 29 0.160428031407205 0.494490858657073 0.008360743483009 1 1 1 + 29 0.172108014223046 0.333803442047108 0.259387043356684 1 1 1 + 29 0.003052977779148 0.504693391616585 0.253020177902995 1 1 1 + 29 0.000966024055515 0.334516176942766 0.507268837814659 1 1 1 + 29 0.163997381094339 0.497503451806601 0.506730940505463 1 1 1 + 29 0.172644950749721 0.334218244371209 0.745219166281863 1 1 1 + 29 0.994774125168037 0.494000503549700 0.750632438554524 1 1 1 + 29 0.998883915089773 0.672144493844098 0.995735915394622 1 1 1 + 29 0.163492950651536 0.829332083879590 0.996967829224150 1 1 1 + 29 0.169305740391151 0.665941490179872 0.258267363206239 1 1 1 + 29 0.996772274563896 0.832022017802544 0.254817012628007 1 1 1 + 29 0.997667407570752 0.664595045022436 0.505005573540378 1 1 1 + 29 0.172777188066529 0.834297688051250 0.497737922281123 1 1 1 + 29 0.160422848232301 0.664034102140909 0.756955858883362 1 1 1 + 29 0.998488859306883 0.836975553914857 0.742391383198985 1 1 1 + 29 0.335879918641662 0.005943137529661 0.003986801377269 1 1 1 + 29 0.504809814318841 0.162310289827916 0.989829875842777 1 1 1 + 29 0.504431144735415 0.994798349178202 0.243407389298391 1 1 1 + 29 0.328226977595100 0.169104190906979 0.255945568196964 1 1 1 + 29 0.335509078939728 0.000267098779619 0.500699548680232 1 1 1 + 29 0.505872902484058 0.170055051985411 0.496205561782522 1 1 1 + 29 0.504936321802779 0.996559349227534 0.741649886408407 1 1 1 + 29 0.335157942420521 0.161436695696816 0.752610450553510 1 1 1 + 29 0.328917186518439 0.326591127562964 0.008420838734727 1 1 1 + 29 0.500966551955978 0.497288890716883 0.005619595866564 1 1 1 + 29 0.503062880043834 0.332472025299406 0.240850660124542 1 1 1 + 29 0.332402951542359 0.501091453594694 0.255198216687733 1 1 1 + 29 0.336474532715340 0.338202896070587 0.495596659519228 1 1 1 + 29 0.495943090545906 0.493813357505652 0.506625830866023 1 1 1 + 29 0.503528503722642 0.337186761298504 0.752039678324468 1 1 1 + 29 0.337347989521656 0.498356509664553 0.757077307651769 1 1 1 + 29 0.338199070934361 0.670902982960841 0.008722507771617 1 1 1 + 29 0.502863529066083 0.833323247593533 0.008914849100337 1 1 1 + 29 0.496328804886548 0.667948943580397 0.254335295022604 1 1 1 + 29 0.335084502259862 0.836031575882560 0.258720051034928 1 1 1 + 29 0.337150839703269 0.662272585305026 0.505822711897348 1 1 1 + 29 0.496869043843250 0.837207160069485 0.495741414671182 1 1 1 + 29 0.495220653024506 0.662363304706020 0.757358097359042 1 1 1 + 29 0.338706114713525 0.834334754403969 0.752426221688132 1 1 1 + 29 0.662320643595888 0.001202100573857 0.991754576754929 1 1 1 + 29 0.833135446224319 0.164975545766957 0.005418534681556 1 1 1 + 29 0.830629255594201 0.003022292355953 0.241849965777603 1 1 1 + 29 0.660785454125411 0.166900056609116 0.247163979620627 1 1 1 + 29 0.669733696716119 0.003078088578060 0.496529566216315 1 1 1 + 29 0.831942028364264 0.166878516067055 0.500707876293068 1 1 1 + 29 0.827111302850016 0.994744301866396 0.746441384968493 1 1 1 + 29 0.667597401337403 0.171933164617787 0.756729491385409 1 1 1 + 29 0.671130068456270 0.329321315143276 0.001702117396754 1 1 1 + 29 0.839145250270448 0.498639679026679 0.004800330772456 1 1 1 + 29 0.826928475344136 0.329213872021245 0.245253118133382 1 1 1 + 29 0.662806999176928 0.502918448668995 0.243987528836654 1 1 1 + 29 0.661703713415294 0.337493483785238 0.508704550487468 1 1 1 + 29 0.836024617254471 0.499265036951678 0.495835145825134 1 1 1 + 29 0.836982242332172 0.338182362709365 0.752379723872326 1 1 1 + 29 0.664766669703378 0.503971575810053 0.741862695728378 1 1 1 + 29 0.671447995578565 0.666022104152233 0.993348113233363 1 1 1 + 29 0.834342814627838 0.834750519826797 0.006927620889308 1 1 1 + 29 0.831938601855225 0.671425613184679 0.248182249285427 1 1 1 + 29 0.662335867950573 0.837693171209009 0.255261291698162 1 1 1 + 29 0.672091280897020 0.662846035704793 0.497534799656889 1 1 1 + 29 0.837865493890240 0.827477906209267 0.499180843074399 1 1 1 + 29 0.831818688074513 0.669792092013308 0.755574425957308 1 1 1 + 29 0.667457363055943 0.837354293723806 0.756740909497231 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001982767413213 -0.001072767261259 0.005204676979807 1 1 1 + 29 0.164412940359396 0.172132491644316 -0.005630510217120 1 1 1 + 29 0.161295541149017 -0.003436925143736 0.250375926638919 1 1 1 + 29 0.004408004972791 0.163174258912115 0.256616633380238 1 1 1 + 29 -0.005225970124099 0.001511216196628 0.490305350494413 1 1 1 + 29 0.163135358180018 0.163112932389928 0.496967539611852 1 1 1 + 29 0.171026088408329 -0.002668131398249 0.742652231470080 1 1 1 + 29 0.002914010421369 0.167748667240911 0.742037423247996 1 1 1 + 29 -0.002050995814637 0.328904942609423 0.002041448011592 1 1 1 + 29 0.160428031407205 0.494490858657073 0.008360743483009 1 1 1 + 29 0.172108014223046 0.333803442047108 0.259387043356684 1 1 1 + 29 0.003052977779148 0.504693391616585 0.253020177902994 1 1 1 + 29 0.000966024055515 0.334516176942766 0.507268837814659 1 1 1 + 29 0.163997381094339 0.497503451806601 0.506730940505463 1 1 1 + 29 0.172644950749722 0.334218244371210 0.745219166281863 1 1 1 + 29 -0.005225874831962 0.494000503549700 0.750632438554524 1 1 1 + 29 -0.001116084910227 0.672144493844098 -0.004264084605377 1 1 1 + 29 0.163492950651536 0.829332083879590 -0.003032170775850 1 1 1 + 29 0.169305740391151 0.665941490179873 0.258267363206240 1 1 1 + 29 -0.003227725436104 0.832022017802544 0.254817012628007 1 1 1 + 29 -0.002332592429248 0.664595045022437 0.505005573540378 1 1 1 + 29 0.172777188066529 0.834297688051251 0.497737922281123 1 1 1 + 29 0.160422848232301 0.664034102140909 0.756955858883362 1 1 1 + 29 -0.001511140693117 0.836975553914857 0.742391383198985 1 1 1 + 29 0.335879918641661 0.005943137529661 0.003986801377268 1 1 1 + 29 0.504809814318841 0.162310289827916 -0.010170124157222 1 1 1 + 29 0.504431144735416 -0.005201650821798 0.243407389298391 1 1 1 + 29 0.328226977595100 0.169104190906979 0.255945568196965 1 1 1 + 29 0.335509078939728 0.000267098779619 0.500699548680232 1 1 1 + 29 0.505872902484057 0.170055051985411 0.496205561782522 1 1 1 + 29 0.504936321802780 -0.003440650772466 0.741649886408408 1 1 1 + 29 0.335157942420521 0.161436695696817 0.752610450553510 1 1 1 + 29 0.328917186518439 0.326591127562963 0.008420838734727 1 1 1 + 29 0.500966551955979 0.497288890716883 0.005619595866564 1 1 1 + 29 0.503062880043834 0.332472025299406 0.240850660124542 1 1 1 + 29 0.332402951542358 0.501091453594694 0.255198216687733 1 1 1 + 29 0.336474532715340 0.338202896070587 0.495596659519228 1 1 1 + 29 0.495943090545907 0.493813357505652 0.506625830866023 1 1 1 + 29 0.503528503722642 0.337186761298504 0.752039678324467 1 1 1 + 29 0.337347989521656 0.498356509664553 0.757077307651768 1 1 1 + 29 0.338199070934361 0.670902982960840 0.008722507771617 1 1 1 + 29 0.502863529066083 0.833323247593532 0.008914849100337 1 1 1 + 29 0.496328804886549 0.667948943580398 0.254335295022604 1 1 1 + 29 0.335084502259861 0.836031575882560 0.258720051034928 1 1 1 + 29 0.337150839703269 0.662272585305025 0.505822711897349 1 1 1 + 29 0.496869043843250 0.837207160069485 0.495741414671182 1 1 1 + 29 0.495220653024507 0.662363304706020 0.757358097359041 1 1 1 + 29 0.338706114713525 0.834334754403970 0.752426221688132 1 1 1 + 29 0.662320643595888 0.001202100573857 -0.008245423245070 1 1 1 + 29 0.833135446224319 0.164975545766957 0.005418534681556 1 1 1 + 29 0.830629255594202 0.003022292355953 0.241849965777603 1 1 1 + 29 0.660785454125411 0.166900056609116 0.247163979620627 1 1 1 + 29 0.669733696716119 0.003078088578060 0.496529566216315 1 1 1 + 29 0.831942028364264 0.166878516067055 0.500707876293068 1 1 1 + 29 0.827111302850016 -0.005255698133604 0.746441384968492 1 1 1 + 29 0.667597401337403 0.171933164617787 0.756729491385409 1 1 1 + 29 0.671130068456270 0.329321315143276 0.001702117396754 1 1 1 + 29 0.839145250270448 0.498639679026679 0.004800330772455 1 1 1 + 29 0.826928475344135 0.329213872021245 0.245253118133383 1 1 1 + 29 0.662806999176928 0.502918448668995 0.243987528836654 1 1 1 + 29 0.661703713415294 0.337493483785239 0.508704550487468 1 1 1 + 29 0.836024617254471 0.499265036951677 0.495835145825135 1 1 1 + 29 0.836982242332172 0.338182362709366 0.752379723872327 1 1 1 + 29 0.664766669703379 0.503971575810053 0.741862695728378 1 1 1 + 29 0.671447995578565 0.666022104152232 -0.006651886766637 1 1 1 + 29 0.834342814627838 0.834750519826796 0.006927620889308 1 1 1 + 29 0.831938601855225 0.671425613184679 0.248182249285427 1 1 1 + 29 0.662335867950573 0.837693171209009 0.255261291698162 1 1 1 + 29 0.672091280897020 0.662846035704793 0.497534799656888 1 1 1 + 29 0.837865493890239 0.827477906209266 0.499180843074399 1 1 1 + 29 0.831818688074513 0.669792092013308 0.755574425957308 1 1 1 + 29 0.667457363055943 0.837354293723805 0.756740909497232 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.253821662681336 -0.126564617717619 0.584130906921778 + 29 0.053303921639490 0.642895439875533 -0.262188551668528 + 29 -0.590124678677930 -0.077320235531357 0.230071261174404 + 29 0.419371042834455 -0.613238091058338 0.438666533090288 + 29 -0.106994121198030 0.309262800956226 -0.609221404131412 + 29 -0.481789187525028 -0.179150701438114 -0.355090104496646 + 29 0.424647182548313 -0.125716904377073 -0.478359742519280 + 29 0.342028970848786 0.363020429639356 -0.447300689279651 + 29 -0.203126761048231 -0.088451842794955 -0.184699232953703 + 29 -0.427256102965957 -0.337173273846822 0.385498146892008 + 29 0.790653460219530 0.001883457685243 0.191837230379436 + 29 0.285739158768498 0.370406972981197 0.011279831160735 + 29 0.132707442657956 0.193027387341728 0.691497299781511 + 29 -0.266893345513371 -0.399809895267960 0.027052933979024 + 29 0.208976384157003 0.153727702813871 -0.233894639333163 + 29 -0.501253372371598 -0.586148366854044 -0.230385428903455 + 29 0.028138744138749 0.436140740481852 -0.334128243330717 + 29 -0.359848648191788 -0.446442053364284 -0.225230342647589 + 29 0.133293941091655 -0.165272470941497 0.268748619402102 + 29 -0.416987874613688 0.087802026950398 0.144204665135954 + 29 -0.309199135548659 -0.067991843887269 0.048460746437895 + 29 0.464508784756317 0.281620898814431 -0.337041005813087 + 29 -0.576122982094606 0.051185585967362 0.293276984056064 + 29 -0.211250679597631 -0.027508646953428 -0.261163500079222 + 29 0.305917296342345 0.517487544416779 0.025578333503214 + 29 0.538299209530972 -0.432330623879159 -0.407213091924592 + 29 0.475024091415525 -0.843381181758182 -0.436685255643771 + 29 -0.526236374159818 0.488820607987786 0.095936829835789 + 29 -0.050026445541642 -0.324157312469404 0.212102508383780 + 29 0.540850561384227 0.229620200365537 -0.247040778698175 + 29 0.292732799561623 -0.347465795798439 -0.208014911354116 + 29 -0.070888925355864 -0.492793318099946 0.412653338591019 + 29 -0.518092416497958 -0.485902385891016 0.455683773601831 + 29 0.101667684509114 -0.183708690177699 0.204763723685417 + 29 0.288644284215145 0.027158145925269 -0.346442945708198 + 29 -0.094135815732686 0.055040303455858 0.355910229374276 + 29 0.031071139439365 0.628940994859653 -0.441129820857966 + 29 -0.412596809244122 -0.669147672772253 0.561569507582049 + 29 0.463897642845061 0.475606361981210 -0.382038289440555 + 29 0.601629875034035 -0.051951153422729 -0.252834680002813 + 29 0.582112579100395 0.320639996971210 0.242293603419366 + 29 0.214449493501642 0.129504157516968 0.563840597912171 + 29 -0.498327890995881 0.195933393117045 -0.074058975946620 + 29 0.291583444305397 0.092382818973439 0.593238813426635 + 29 0.403783528415319 -0.255164180775970 -0.103185473978280 + 29 -0.513184949674221 0.504174812653308 -0.469867508932206 + 29 -0.582865796905923 -0.467826210320812 0.237144472672070 + 29 0.304039344152769 0.145591111201661 -0.143044045035353 + 29 -0.513799426446684 0.099146564372975 -0.415294293808680 + 29 -0.194675699854811 0.085180515732668 0.519314796515362 + 29 0.098480776757122 0.190077875972513 -0.458960328119404 + 29 -0.420878060826121 0.124740256344056 -0.091200594017920 + 29 0.109772916202194 0.197201544321871 -0.110755299142881 + 29 0.105990811543076 -0.286946663162303 0.003871902978489 + 29 -0.606529892131331 -0.557614117928584 -0.161955799657127 + 29 -0.265841682217432 0.316640758907383 0.596179290320872 + 29 0.249742615321040 -0.614574819130418 0.299487576385716 + 29 0.410867123553558 -0.215430665616388 0.014795770138484 + 29 -0.497252919196958 -0.294340904675964 -0.625326299276086 + 29 -0.355378692151212 0.186978352129723 -0.341227269711059 + 29 -0.662868991522336 0.190901799029641 0.599472964673880 + 29 0.300733129533417 0.053530738146791 0.100312535014930 + 29 0.554586905888225 0.521698034016945 0.078867646242872 + 29 -0.367716185109416 0.199134335635432 -0.629429301584265 + 29 0.456516030249457 -0.039159853073024 -0.433971498711519 + 29 0.243054857602783 -0.116293298257694 0.322439838929910 + 29 -0.036106913255631 0.494994060362011 0.048924641585209 + 29 -0.635672326346942 0.507492461243197 0.152933449836903 + 29 0.629381528236456 -0.391624976278869 -0.117322267660644 + 29 0.663547027802085 -0.525928954850479 -0.007660558159189 + 29 -0.218988491620204 0.268514495274389 0.232285970134962 + 29 0.212525113258790 0.691192781642283 0.583250358262768 + Velocity (bohr/fs) + 29 -0.000589605808353 -0.000323587487961 0.000470427102733 + 29 -0.001980737100822 0.001904849248637 -0.001932559504919 + 29 -0.001988904814636 -0.002346778530577 -0.000697523219532 + 29 0.001916415678058 -0.000417605440690 0.001846678630061 + 29 -0.003577753162743 0.000008149579107 -0.002723347930572 + 29 -0.000933050777565 -0.002009118994346 -0.000295610506004 + 29 0.001748756055541 -0.001593534374850 -0.002049544428570 + 29 0.000979978824128 -0.000536567701832 -0.002450571249780 + 29 -0.000756704804038 -0.003117773809535 0.001746467171549 + 29 -0.003212960928271 -0.002928461495893 0.002852914651292 + 29 0.001296657688808 0.000339414818371 0.004115182021510 + 29 0.001261779451252 0.002183621668933 0.001470089191710 + 29 0.000224482840162 0.000225426856861 0.001136937300053 + 29 -0.001127188668403 -0.000486221565936 0.003355032977104 + 29 0.003885968015807 0.000193358404767 -0.001635749972811 + 29 -0.002247365495887 -0.002495827722474 0.001151042295207 + 29 -0.000922695087403 0.002623907883696 -0.000993041749119 + 29 -0.001092165553481 -0.001454263950383 -0.000713233235045 + 29 0.001539025248228 0.000053977982772 0.003255972475562 + 29 -0.000997942070628 -0.001343687187745 0.001984778807535 + 29 -0.000648262836549 -0.001326119376723 0.002361676371020 + 29 0.002982297281526 -0.000296693659794 0.000001132876855 + 29 -0.002683573883562 -0.002187009309160 0.002486214110741 + 29 -0.000425725492604 0.002952346448593 -0.003027493957427 + 29 0.000842814323465 0.002665023424498 0.001973284274094 + 29 0.001707522866906 -0.001805172916186 -0.003674465295698 + 29 0.001648682550705 -0.000925161330103 -0.001832766560747 + 29 -0.001938868075512 0.000065614951909 0.002686019496639 + 29 0.001863463109851 0.001440326345177 -0.000444918349136 + 29 0.002518790657223 0.001747596967605 -0.001116059554068 + 29 0.002717676741651 -0.001462255551472 -0.003562352837742 + 29 0.001696531908645 -0.002198521489598 -0.000217269296822 + 29 -0.001473185332947 -0.003414000073026 0.002615045090994 + 29 0.000393365223377 -0.001510596743018 0.002155827964918 + 29 0.001312612446387 -0.000745610182056 -0.003514467334554 + 29 -0.000351589394516 0.000657547080909 0.001389848370113 + 29 0.002273240470829 0.001430634451120 -0.000660758969781 + 29 -0.001624690652652 -0.002350505191578 0.001298009286484 + 29 0.000974981378706 0.001231298189777 0.002440467824170 + 29 0.000887357404647 -0.001071423932022 0.004556644529650 + 29 0.001596131380475 0.002066778785607 0.003548438314651 + 29 0.001416144705625 -0.000459756594564 0.002522436990573 + 29 -0.000980584692236 0.000254544120237 0.002455038980970 + 29 0.000214412774906 0.001774233367375 0.002330416512448 + 29 0.001469190011319 -0.002496653025707 0.003338775631092 + 29 -0.000492795530530 0.001114801440139 -0.000423391162210 + 29 -0.001511816222415 -0.001525058463220 0.002815338153543 + 29 0.003026953281395 0.000183952048229 0.001765828598575 + 29 -0.001499829551912 0.000578695247608 -0.002719171048496 + 29 0.000579041823248 -0.001636321551559 0.000890744932633 + 29 -0.002511210999157 0.001601119164437 -0.002560862995065 + 29 -0.003062720021026 -0.000269015306268 -0.001038460895517 + 29 0.002022095487519 0.001647013173183 -0.001371626601062 + 29 -0.001498820452560 0.001198027470300 0.000361097238785 + 29 -0.002578818167916 -0.001999017127750 -0.001210647444034 + 29 0.001678751879494 0.002937493109647 0.001375816709073 + 29 0.002547226169846 -0.000880938008601 -0.000256343444502 + 29 0.002965371042994 -0.000246273709146 0.002314489599337 + 29 -0.003062612741537 -0.002094392437055 -0.000146008886911 + 29 -0.001738415052669 0.001588200272761 -0.001866551440766 + 29 -0.001408085838858 0.002491662172173 0.002295501361424 + 29 0.000996720419045 -0.000754132173076 -0.002525840152348 + 29 0.000809435732351 0.001870901995330 0.000940752522735 + 29 -0.000106887531961 0.002300446762530 -0.001871058469969 + 29 0.002042203899950 -0.000328605211940 -0.001827317289122 + 29 -0.000082839679194 0.001494615338189 0.002449143269128 + 29 -0.000953414046192 0.001921402777022 -0.001126983016527 + 29 -0.001068496663337 0.001547038337465 0.002143484573237 + 29 0.001798211665821 -0.001478592448227 -0.000783255935847 + 29 0.001132087079349 -0.002570014903236 -0.000445093465624 + 29 -0.000421174032824 0.001418737387336 0.002066543922558 + 29 -0.000201703898174 0.000625262775032 0.001326830380646 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459067E+06 + 29 0.1661388639E+03 -0.1678684380E+04 0.1899969190E+02 + 29 0.1661760069E+03 -0.1678477879E+04 0.1900000657E+02 + 29 0.1661745383E+03 -0.1678444573E+04 0.1900027983E+02 + 29 0.1661906593E+03 -0.1678317897E+04 0.1900072530E+02 + 29 0.1662066826E+03 -0.1678263850E+04 0.1899998056E+02 + 29 0.1662039336E+03 -0.1678324699E+04 0.1900154263E+02 + 29 0.1661473470E+03 -0.1678565055E+04 0.1900030657E+02 + 29 0.1661494696E+03 -0.1678685577E+04 0.1899796128E+02 + 29 0.1661728365E+03 -0.1678575345E+04 0.1899997896E+02 + 29 0.1661392789E+03 -0.1678645474E+04 0.1899564587E+02 + 29 0.1662115726E+03 -0.1678170590E+04 0.1900106146E+02 + 29 0.1661626226E+03 -0.1678578706E+04 0.1900015022E+02 + 29 0.1661839198E+03 -0.1678382548E+04 0.1900111302E+02 + 29 0.1661785311E+03 -0.1678356464E+04 0.1900135217E+02 + 29 0.1661719171E+03 -0.1678483140E+04 0.1899949442E+02 + 29 0.1662237256E+03 -0.1678211223E+04 0.1900123550E+02 + 29 0.1661928341E+03 -0.1678414865E+04 0.1900069594E+02 + 29 0.1661277544E+03 -0.1678649830E+04 0.1900097795E+02 + 29 0.1661463582E+03 -0.1678659554E+04 0.1899870897E+02 + 29 0.1662004586E+03 -0.1678414779E+04 0.1900052037E+02 + 29 0.1661801870E+03 -0.1678451784E+04 0.1900068005E+02 + 29 0.1661748929E+03 -0.1678591719E+04 0.1899825046E+02 + 29 0.1661288388E+03 -0.1678709150E+04 0.1899776233E+02 + 29 0.1661549447E+03 -0.1678455150E+04 0.1900126390E+02 + 29 0.1661373561E+03 -0.1678777504E+04 0.1899645828E+02 + 29 0.1661965976E+03 -0.1678188029E+04 0.1899995886E+02 + 29 0.1662243481E+03 -0.1678112751E+04 0.1900074850E+02 + 29 0.1661621278E+03 -0.1678609323E+04 0.1899808304E+02 + 29 0.1661810390E+03 -0.1678380923E+04 0.1900328060E+02 + 29 0.1661292326E+03 -0.1678623739E+04 0.1899777242E+02 + 29 0.1661956272E+03 -0.1678275413E+04 0.1900002578E+02 + 29 0.1661382896E+03 -0.1678667825E+04 0.1899932104E+02 + 29 0.1661646481E+03 -0.1678328904E+04 0.1899928828E+02 + 29 0.1661635690E+03 -0.1678453860E+04 0.1900236420E+02 + 29 0.1661683432E+03 -0.1678425035E+04 0.1899955730E+02 + 29 0.1661867843E+03 -0.1678501245E+04 0.1900017113E+02 + 29 0.1662078227E+03 -0.1678426837E+04 0.1899888401E+02 + 29 0.1662531400E+03 -0.1678104475E+04 0.1900068973E+02 + 29 0.1661919326E+03 -0.1678387493E+04 0.1900035417E+02 + 29 0.1661602313E+03 -0.1678461731E+04 0.1900086892E+02 + 29 0.1661571712E+03 -0.1678433978E+04 0.1900032473E+02 + 29 0.1662015754E+03 -0.1678340387E+04 0.1900040142E+02 + 29 0.1661733053E+03 -0.1678529490E+04 0.1899951653E+02 + 29 0.1662033652E+03 -0.1678278778E+04 0.1900135957E+02 + 29 0.1661706364E+03 -0.1678495810E+04 0.1899941121E+02 + 29 0.1661947906E+03 -0.1678375628E+04 0.1900086878E+02 + 29 0.1661597584E+03 -0.1678399146E+04 0.1899945906E+02 + 29 0.1661487464E+03 -0.1678650530E+04 0.1899918981E+02 + 29 0.1662326967E+03 -0.1678114224E+04 0.1900114595E+02 + 29 0.1661771070E+03 -0.1678544483E+04 0.1900017185E+02 + 29 0.1661885756E+03 -0.1678435824E+04 0.1899856507E+02 + 29 0.1662039745E+03 -0.1678279416E+04 0.1900171775E+02 + 29 0.1661637805E+03 -0.1678450266E+04 0.1900064026E+02 + 29 0.1661219697E+03 -0.1678767546E+04 0.1899991982E+02 + 29 0.1661478054E+03 -0.1678393296E+04 0.1899931384E+02 + 29 0.1661867209E+03 -0.1678310026E+04 0.1900107001E+02 + 29 0.1662096072E+03 -0.1678229064E+04 0.1900125240E+02 + 29 0.1661459104E+03 -0.1678493877E+04 0.1899962517E+02 + 29 0.1661503754E+03 -0.1678567906E+04 0.1899816168E+02 + 29 0.1661336158E+03 -0.1678545489E+04 0.1900071018E+02 + 29 0.1661848009E+03 -0.1678324002E+04 0.1899881265E+02 + 29 0.1661569868E+03 -0.1678583512E+04 0.1899989999E+02 + 29 0.1661835126E+03 -0.1678351091E+04 0.1900153060E+02 + 29 0.1661908586E+03 -0.1678456784E+04 0.1899889729E+02 + 29 0.1661559932E+03 -0.1678517543E+04 0.1899960147E+02 + 29 0.1661959440E+03 -0.1678401275E+04 0.1900054235E+02 + 29 0.1661773725E+03 -0.1678306445E+04 0.1900275085E+02 + 29 0.1661775524E+03 -0.1678418517E+04 0.1899921945E+02 + 29 0.1661347909E+03 -0.1678703500E+04 0.1899785284E+02 + 29 0.1661974013E+03 -0.1678228611E+04 0.1900153038E+02 + 29 0.1661932162E+03 -0.1678499446E+04 0.1899957570E+02 + 29 0.1661745188E+03 -0.1678490529E+04 0.1899970469E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2600000000E+02, Etot,Ep,Ek (eV) = -0.3576805165E+06 -0.3576812573E+06 0.7407107031E+00, SCF = 3 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2600000000E+02 0.79589E+02 0.30000E+03 0.23050E+03 0.10000E+03 0.59929E+04 + TOTAL MOMENTUM + 0.52170E+00 -0.48812E+00 0.22130E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7431250088E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732200E+03 -0.642453E+00 -0.161921E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.642465E+00 0.732198E+03 -0.267160E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.161915E+00 -0.267160E+00 0.732551E+03 + Pressure Internal(Hartree/bohr^3) + -0.4664769700E-02 0.4093036824E-05 0.1031563364E-05 + 0.4093036824E-05 -0.4664756889E-02 0.1702048949E-05 + 0.1031563364E-05 0.1702048949E-05 -0.4667006095E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997989349549320 0.998911840955202 0.005234047248531 1 1 1 + 29 0.164312938105450 0.172223811648078 0.994226428413961 1 1 1 + 29 0.161199624436503 0.996445573782399 0.250320887551258 1 1 1 + 29 0.004501468781033 0.163157539032634 0.256751365242411 1 1 1 + 29 0.994594818962371 0.001509464941909 0.490106262601466 1 1 1 + 29 0.163091793159078 0.163013126972104 0.496948958225581 1 1 1 + 29 0.171111082178672 0.997252593410717 0.742502609658672 1 1 1 + 29 0.002960912556415 0.167719141403272 0.741857218795392 1 1 1 + 29 0.997912361916283 0.328748738775227 0.002175153274251 1 1 1 + 29 0.160269407337372 0.494345915207597 0.008571952171397 1 1 1 + 29 0.172167710041572 0.333820501224795 0.259695518854216 1 1 1 + 29 0.003114447659602 0.504800637876396 0.253130976427861 1 1 1 + 29 0.000976388014254 0.334526166860430 0.507347370174860 1 1 1 + 29 0.163942549343457 0.497481789114605 0.506983790820854 1 1 1 + 29 0.172838951998530 0.334226895898940 0.745098202313032 1 1 1 + 29 0.994664587009677 0.493879061165123 0.750721698497048 1 1 1 + 29 0.998837307503112 0.672273426850539 0.995664493790260 1 1 1 + 29 0.163440530125118 0.829262055171926 0.996916377401561 1 1 1 + 29 0.169382220859951 0.665945360184397 0.258510205999098 1 1 1 + 29 0.996724992713149 0.831953817657671 0.254965250623862 1 1 1 + 29 0.997636961109568 0.664528817236844 0.505183251689790 1 1 1 + 29 0.172923949581263 0.834280796550023 0.497741540692403 1 1 1 + 29 0.160291892281886 0.663923739335347 0.757140367064110 1 1 1 + 29 0.998468921848092 0.837124247211505 0.742165699373455 1 1 1 + 29 0.335920173847174 0.006073570157235 0.004135415588958 1 1 1 + 29 0.504891939870444 0.162222512020014 0.989556909598860 1 1 1 + 29 0.504510752833924 0.994757707848308 0.243273686319785 1 1 1 + 29 0.328133131236575 0.169104075346388 0.256147220056946 1 1 1 + 29 0.335603159486471 0.000341811494696 0.500663756730327 1 1 1 + 29 0.505995816436585 0.170141350331125 0.496123945737863 1 1 1 + 29 0.505070973475800 0.996488226887266 0.741383290899075 1 1 1 + 29 0.335243772228921 0.161329555239397 0.752589732280172 1 1 1 + 29 0.328846706780906 0.326422801186592 0.008613364701215 1 1 1 + 29 0.500985627496553 0.497214192488531 0.005780104557479 1 1 1 + 29 0.503126886488689 0.332434331818236 0.240589128561290 1 1 1 + 29 0.332385924664395 0.501124143145824 0.255299348632175 1 1 1 + 29 0.336588658069088 0.338270460901194 0.495551429932700 1 1 1 + 29 0.495864252973043 0.493699804758839 0.506717877878136 1 1 1 + 29 0.503574302853624 0.337245371172342 0.752227813794566 1 1 1 + 29 0.337388418732302 0.498302980795726 0.757423752202316 1 1 1 + 29 0.338275287394147 0.671004699880170 0.008987694127390 1 1 1 + 29 0.502933261598616 0.833299217148930 0.009099254154795 1 1 1 + 29 0.496282964516171 0.667960377769450 0.254521301566047 1 1 1 + 29 0.335093249452568 0.836120173056106 0.258889660177466 1 1 1 + 29 0.337221917285803 0.662148788442941 0.506075700799418 1 1 1 + 29 0.496847842766467 0.837259710593858 0.495714395483537 1 1 1 + 29 0.495148682824673 0.662289864517035 0.757568026013530 1 1 1 + 29 0.338856243778975 0.834342989657901 0.752560951112433 1 1 1 + 29 0.662248793671834 0.001230515709308 0.991553771217577 1 1 1 + 29 0.833165932064720 0.164892644627765 0.005480296927621 1 1 1 + 29 0.830502255153689 0.003101499293090 0.241661562141738 1 1 1 + 29 0.660634342502582 0.166885653615249 0.247086584766737 1 1 1 + 29 0.669834639664901 0.003159554172081 0.496427239319067 1 1 1 + 29 0.831865898013523 0.166940781276528 0.500735080133266 1 1 1 + 29 0.826985828530286 0.994647649322765 0.746351740482740 1 1 1 + 29 0.667683699180190 0.172078705835606 0.756827046102670 1 1 1 + 29 0.671256447000542 0.329281299285119 0.001679637246005 1 1 1 + 29 0.839291535262321 0.498628797083558 0.004974801610608 1 1 1 + 29 0.826777902835936 0.329110582371762 0.245248656714331 1 1 1 + 29 0.662722041493934 0.502997027454396 0.243850276211273 1 1 1 + 29 0.661637519858625 0.337617478685517 0.508871459968979 1 1 1 + 29 0.836072650061908 0.499226730524544 0.495643522208470 1 1 1 + 29 0.837019080877605 0.338272822133849 0.752449876003625 1 1 1 + 29 0.664763862985449 0.504085895172282 0.741728124048286 1 1 1 + 29 0.671547526876147 0.666005849183394 0.993214792950675 1 1 1 + 29 0.834336949344631 0.834826510658348 0.007109026420686 1 1 1 + 29 0.831890898083307 0.671518799376111 0.248096706702762 1 1 1 + 29 0.662286565449289 0.837767439777555 0.255421412388653 1 1 1 + 29 0.672177331538476 0.662774400220218 0.497476933575578 1 1 1 + 29 0.837917800154704 0.827352311436901 0.499147341516211 1 1 1 + 29 0.831799033624070 0.669861577141964 0.755727909762173 1 1 1 + 29 0.667445732327862 0.837380913870418 0.756834903768764 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002010650450681 -0.001088159044798 0.005234047248531 1 1 1 + 29 0.164312938105450 0.172223811648078 -0.005773571586040 1 1 1 + 29 0.161199624436503 -0.003554426217602 0.250320887551258 1 1 1 + 29 0.004501468781032 0.163157539032633 0.256751365242411 1 1 1 + 29 -0.005405181037630 0.001509464941909 0.490106262601466 1 1 1 + 29 0.163091793159077 0.163013126972103 0.496948958225581 1 1 1 + 29 0.171111082178671 -0.002747406589282 0.742502609658672 1 1 1 + 29 0.002960912556414 0.167719141403271 0.741857218795391 1 1 1 + 29 -0.002087638083717 0.328748738775227 0.002175153274251 1 1 1 + 29 0.160269407337372 0.494345915207597 0.008571952171397 1 1 1 + 29 0.172167710041571 0.333820501224795 0.259695518854217 1 1 1 + 29 0.003114447659602 0.504800637876396 0.253130976427860 1 1 1 + 29 0.000976388014254 0.334526166860430 0.507347370174860 1 1 1 + 29 0.163942549343457 0.497481789114605 0.506983790820854 1 1 1 + 29 0.172838951998530 0.334226895898940 0.745098202313032 1 1 1 + 29 -0.005335412990322 0.493879061165122 0.750721698497048 1 1 1 + 29 -0.001162692496888 0.672273426850539 -0.004335506209739 1 1 1 + 29 0.163440530125118 0.829262055171926 -0.003083622598439 1 1 1 + 29 0.169382220859951 0.665945360184397 0.258510205999098 1 1 1 + 29 -0.003275007286851 0.831953817657671 0.254965250623862 1 1 1 + 29 -0.002363038890431 0.664528817236845 0.505183251689790 1 1 1 + 29 0.172923949581263 0.834280796550024 0.497741540692403 1 1 1 + 29 0.160291892281886 0.663923739335347 0.757140367064110 1 1 1 + 29 -0.001531078151907 0.837124247211505 0.742165699373455 1 1 1 + 29 0.335920173847173 0.006073570157235 0.004135415588958 1 1 1 + 29 0.504891939870444 0.162222512020014 -0.010443090401139 1 1 1 + 29 0.504510752833925 -0.005242292151692 0.243273686319785 1 1 1 + 29 0.328133131236575 0.169104075346388 0.256147220056947 1 1 1 + 29 0.335603159486471 0.000341811494697 0.500663756730327 1 1 1 + 29 0.505995816436584 0.170141350331124 0.496123945737864 1 1 1 + 29 0.505070973475801 -0.003511773112734 0.741383290899075 1 1 1 + 29 0.335243772228921 0.161329555239397 0.752589732280172 1 1 1 + 29 0.328846706780907 0.326422801186592 0.008613364701215 1 1 1 + 29 0.500985627496554 0.497214192488532 0.005780104557479 1 1 1 + 29 0.503126886488689 0.332434331818236 0.240589128561290 1 1 1 + 29 0.332385924664395 0.501124143145825 0.255299348632174 1 1 1 + 29 0.336588658069088 0.338270460901194 0.495551429932700 1 1 1 + 29 0.495864252973044 0.493699804758839 0.506717877878135 1 1 1 + 29 0.503574302853624 0.337245371172342 0.752227813794566 1 1 1 + 29 0.337388418732303 0.498302980795725 0.757423752202315 1 1 1 + 29 0.338275287394147 0.671004699880170 0.008987694127390 1 1 1 + 29 0.502933261598616 0.833299217148929 0.009099254154795 1 1 1 + 29 0.496282964516172 0.667960377769450 0.254521301566047 1 1 1 + 29 0.335093249452568 0.836120173056106 0.258889660177466 1 1 1 + 29 0.337221917285803 0.662148788442941 0.506075700799418 1 1 1 + 29 0.496847842766467 0.837259710593858 0.495714395483537 1 1 1 + 29 0.495148682824674 0.662289864517035 0.757568026013530 1 1 1 + 29 0.338856243778975 0.834342989657901 0.752560951112433 1 1 1 + 29 0.662248793671833 0.001230515709308 -0.008446228782423 1 1 1 + 29 0.833165932064720 0.164892644627765 0.005480296927620 1 1 1 + 29 0.830502255153690 0.003101499293090 0.241661562141738 1 1 1 + 29 0.660634342502581 0.166885653615249 0.247086584766737 1 1 1 + 29 0.669834639664902 0.003159554172081 0.496427239319066 1 1 1 + 29 0.831865898013523 0.166940781276528 0.500735080133267 1 1 1 + 29 0.826985828530286 -0.005352350677235 0.746351740482740 1 1 1 + 29 0.667683699180191 0.172078705835607 0.756827046102670 1 1 1 + 29 0.671256447000542 0.329281299285119 0.001679637246005 1 1 1 + 29 0.839291535262321 0.498628797083558 0.004974801610608 1 1 1 + 29 0.826777902835936 0.329110582371762 0.245248656714332 1 1 1 + 29 0.662722041493934 0.502997027454395 0.243850276211273 1 1 1 + 29 0.661637519858625 0.337617478685517 0.508871459968980 1 1 1 + 29 0.836072650061908 0.499226730524544 0.495643522208470 1 1 1 + 29 0.837019080877605 0.338272822133850 0.752449876003625 1 1 1 + 29 0.664763862985449 0.504085895172282 0.741728124048286 1 1 1 + 29 0.671547526876147 0.666005849183394 -0.006785207049325 1 1 1 + 29 0.834336949344631 0.834826510658347 0.007109026420686 1 1 1 + 29 0.831890898083307 0.671518799376111 0.248096706702762 1 1 1 + 29 0.662286565449289 0.837767439777555 0.255421412388653 1 1 1 + 29 0.672177331538476 0.662774400220219 0.497476933575577 1 1 1 + 29 0.837917800154704 0.827352311436901 0.499147341516211 1 1 1 + 29 0.831799033624070 0.669861577141964 0.755727909762173 1 1 1 + 29 0.667445732327862 0.837380913870417 0.756834903768764 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.256839393868609 -0.126217259724840 0.587075795725311 + 29 0.046762828761185 0.652070920028338 -0.267225048081608 + 29 -0.595272745923024 -0.081629358050372 0.228048016495847 + 29 0.426304954059327 -0.614786130413879 0.443770673973991 + 29 -0.108902814822465 0.308485740260285 -0.612627286890284 + 29 -0.485191393519558 -0.179420329529333 -0.360407563585548 + 29 0.426638637548168 -0.129389441463874 -0.485665666621726 + 29 0.347268344159968 0.363865836354520 -0.453652743010888 + 29 -0.202854245169699 -0.096025700480857 -0.183859381200542 + 29 -0.431804666966022 -0.339453751280757 0.388741244507609 + 29 0.794418887072576 0.002451784227333 0.196560634112609 + 29 0.286455533583749 0.373202056750705 0.012899936960867 + 29 0.133426248130590 0.195084711492938 0.694507539201363 + 29 -0.273943433190796 -0.403486704868114 0.030203114624444 + 29 0.216948806995521 0.159146176270981 -0.239623467530192 + 29 -0.508806931025502 -0.591531277143894 -0.233020635156052 + 29 0.027190053491362 0.442301459097447 -0.339017840288555 + 29 -0.363265175044844 -0.451066662450392 -0.226360293336003 + 29 0.136252918003648 -0.164983704209227 0.273792962752482 + 29 -0.422746822087435 0.085877642985664 0.149000286421956 + 29 -0.311476278526926 -0.070834705581835 0.049290547405582 + 29 0.469392025552755 0.282179784153271 -0.343541902657647 + 29 -0.583159278932299 0.051725036139947 0.294975352182274 + 29 -0.213987962173763 -0.021045872375803 -0.270220757637316 + 29 0.308800600370177 0.523467235438243 0.029648648269182 + 29 0.541785894655034 -0.437401119659668 -0.411224189746876 + 29 0.478845930266087 -0.849869949572362 -0.443540859015466 + 29 -0.530339489503885 0.490694656397001 0.101495401003638 + 29 -0.048226272353914 -0.320882988635534 0.211509643346940 + 29 0.545286615522711 0.230687135672465 -0.253340627737067 + 29 0.295855982625726 -0.355064012726371 -0.214638128160950 + 29 -0.068432979473431 -0.499945284055056 0.413438903757959 + 29 -0.519623522002019 -0.489793405718540 0.457575308430912 + 29 0.104319815898159 -0.192194715022445 0.210011528244756 + 29 0.292230752898575 0.027205176191595 -0.356562674482908 + 29 -0.094115611403520 0.059219316507294 0.361369249388602 + 29 0.030763174882406 0.634589171142055 -0.446472377519292 + 29 -0.417332485533890 -0.676154822983006 0.561827653393431 + 29 0.466653154735797 0.479848860222035 -0.380435679789364 + 29 0.606865937448661 -0.054043237967304 -0.251284185621782 + 29 0.587419165098677 0.324944429954657 0.246076633340770 + 29 0.217430907665654 0.129268527894836 0.569790224809719 + 29 -0.502469387711909 0.196234071387456 -0.074048056414554 + 29 0.289989387251180 0.096679746523490 0.600457557881978 + 29 0.409416994038794 -0.262906076097636 -0.103253029806365 + 29 -0.517688411423541 0.510419656902631 -0.471896491776617 + 29 -0.587027684173507 -0.469018167535177 0.237823311176847 + 29 0.310731893007584 0.144025989998466 -0.142303078989273 + 29 -0.518807891822712 0.101723441867960 -0.420775654292781 + 29 -0.194319462116718 0.082191716094375 0.525552921082126 + 29 0.092106809584618 0.191780878996407 -0.468027977125638 + 29 -0.431455732970978 0.123721928266126 -0.088319073223029 + 29 0.116286665471555 0.201116062730827 -0.114158451872844 + 29 0.102647657228306 -0.288404864815779 0.005521828727434 + 29 -0.612012799532249 -0.563293546371311 -0.163382319271407 + 29 -0.264488444588185 0.324454625396069 0.606336093966380 + 29 0.254499579478875 -0.621247537353613 0.299529558450507 + 29 0.416991071295311 -0.214700353306642 0.013558672137798 + 29 -0.501807196978166 -0.298608591741798 -0.629000114462561 + 29 -0.363146076200318 0.192932400269786 -0.348519932595848 + 29 -0.666913926624610 0.193487517832108 0.606356428523731 + 29 0.306381407366713 0.053010756324748 0.095884461874477 + 29 0.559534615282381 0.528670641762789 0.080596835703457 + 29 -0.370020943597165 0.203504038113916 -0.636789609135542 + 29 0.464479182588710 -0.039758921620715 -0.440782829658752 + 29 0.246446599262708 -0.116517560760765 0.331786777121314 + 29 -0.038072289089163 0.504221492412202 0.046311149596897 + 29 -0.641724652339535 0.515089043150462 0.157030752543192 + 29 0.635049730761252 -0.395792365457849 -0.118635661100456 + 29 0.673738989933831 -0.531831890966115 -0.009604687633756 + 29 -0.223939968275332 0.271648198104412 0.240078027001538 + 29 0.212746907151253 0.700292843277086 0.590405309133496 + Velocity (bohr/fs) + 29 -0.000553642077163 -0.000307925081356 0.000328464716871 + 29 -0.002129175777385 0.001841283300178 -0.001984395517920 + 29 -0.001947257605767 -0.002481493689959 -0.000812510372968 + 29 0.001920260490596 -0.000263654144137 0.001840367996148 + 29 -0.003787050837311 -0.000082914027455 -0.002725832327442 + 29 -0.000852578984249 -0.002091455141350 -0.000209439447764 + 29 0.001740460459423 -0.001663183796489 -0.002044817188547 + 29 0.000943853235052 -0.000680557235744 -0.002482246531896 + 29 -0.000747535971468 -0.003300705927435 0.001918922448900 + 29 -0.003302271335772 -0.003025637995051 0.002930519496957 + 29 0.001149046602663 0.000361665058091 0.004335146477741 + 29 0.001262027553613 0.002220625964005 0.001565659220472 + 29 0.000200155832292 0.000183073891337 0.001008075336678 + 29 -0.001123009205654 -0.000399886269550 0.003572835160930 + 29 0.004084906859817 0.000160000428140 -0.001675855910378 + 29 -0.002249154011421 -0.002489516479987 0.001297402862917 + 29 -0.000993135244653 0.002670612994046 -0.000960192498702 + 29 -0.001058591785943 -0.001419250234983 -0.000694368296826 + 29 0.001602856532258 0.000106596360320 0.003395124364906 + 29 -0.000940717932567 -0.001460074469365 0.002075167149373 + 29 -0.000599940119755 -0.001394976460002 0.002506472198289 + 29 0.003044950753464 -0.000400318044602 0.000102141031594 + 29 -0.002692654284651 -0.002349782575872 0.002566667634450 + 29 -0.000391376517454 0.003158679768310 -0.003152889869010 + 29 0.000808497406358 0.002690400808226 0.002098189908837 + 29 0.001662514766348 -0.001797947010998 -0.003800928217096 + 29 0.001618423671587 -0.000736450094206 -0.001825845481946 + 29 -0.001912950425609 -0.000075223372127 0.002837909045731 + 29 0.002003722757403 0.001633135514641 -0.000537750103217 + 29 0.002527604162452 0.001797206047159 -0.001117129053398 + 29 0.002813692275238 -0.001456696604806 -0.003739949452458 + 29 0.001831622865011 -0.002199584370786 -0.000354434932321 + 29 -0.001418654845902 -0.003499573158392 0.002655989005436 + 29 0.000389348945327 -0.001556737676311 0.002239724280992 + 29 0.001315001867901 -0.000803962971084 -0.003647257301158 + 29 -0.000347385675245 0.000684953004572 0.001377218232729 + 29 0.002417397948335 0.001339745272232 -0.000573693352505 + 29 -0.001611194192015 -0.002309533312091 0.001218956674841 + 29 0.000902740365700 0.001172652096266 0.002718151097429 + 29 0.000767986473015 -0.001127971153216 0.004938747090530 + 29 0.001530344936674 0.002110439389456 0.003715350424058 + 29 0.001447613455338 -0.000529143165081 0.002524453038804 + 29 -0.000898303929566 0.000213553664340 0.002642593274550 + 29 0.000142626325748 0.001865865160260 0.002310573150581 + 29 0.001447686108550 -0.002588218779230 0.003594587679487 + 29 -0.000373153573271 0.001039527303009 -0.000312283043078 + 29 -0.001440289165637 -0.001488986207846 0.002934791055065 + 29 0.003139946276864 0.000153408647490 0.001927249360652 + 29 -0.001447853806897 0.000587938214463 -0.002778585442542 + 29 0.000675786295765 -0.001771511301108 0.000795868844682 + 29 -0.002708853982114 0.001652482547944 -0.002596116315436 + 29 -0.003142894464350 -0.000324007515150 -0.001081880856715 + 29 0.002124958585699 0.001699031179052 -0.001430786201482 + 29 -0.001630855762548 0.001364158863340 0.000384059750752 + 29 -0.002572044473787 -0.001967615937978 -0.001244056048188 + 29 0.001870630857118 0.003040548191541 0.001290278740959 + 29 0.002644253755517 -0.000757081517016 -0.000362468917678 + 29 0.003042609180482 -0.000199095355389 0.002466394415067 + 29 -0.003121020155512 -0.002147721412574 0.000030161970297 + 29 -0.001749110684223 0.001638981183419 -0.001890157501784 + 29 -0.001305850370823 0.002602716436371 0.002271503659894 + 29 0.000973911895278 -0.000820797883711 -0.002725301742232 + 29 0.000698804955153 0.001841320644237 0.000980556381532 + 29 -0.000004689157718 0.002395897383110 -0.001809476671385 + 29 0.002043363009352 -0.000339065475169 -0.001820840139156 + 29 -0.000161021126127 0.001629951829314 0.002517312292921 + 29 -0.001006719880756 0.001902813755034 -0.001217120458087 + 29 -0.000951125205474 0.001499733621570 0.002242092019378 + 29 0.001731981540824 -0.001461546424590 -0.000801092695230 + 29 0.001010123067918 -0.002586491692776 -0.000472554072178 + 29 -0.000383894632840 0.001434322540177 0.002135877605271 + 29 -0.000278377260873 0.000461076104384 0.001242268288438 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459021E+06 + 29 0.1661378676E+03 -0.1678620044E+04 0.1899906377E+02 + 29 0.1661769170E+03 -0.1678496176E+04 0.1900014141E+02 + 29 0.1661748984E+03 -0.1678442404E+04 0.1900019796E+02 + 29 0.1661922559E+03 -0.1678357732E+04 0.1900100881E+02 + 29 0.1662091784E+03 -0.1678351695E+04 0.1900058483E+02 + 29 0.1662044897E+03 -0.1678284128E+04 0.1900127843E+02 + 29 0.1661482265E+03 -0.1678601979E+04 0.1900052525E+02 + 29 0.1661498154E+03 -0.1678680832E+04 0.1899775992E+02 + 29 0.1661718185E+03 -0.1678490742E+04 0.1899935310E+02 + 29 0.1661420788E+03 -0.1678803249E+04 0.1899678765E+02 + 29 0.1662139071E+03 -0.1678247711E+04 0.1900173473E+02 + 29 0.1661630938E+03 -0.1678549022E+04 0.1899989134E+02 + 29 0.1661837396E+03 -0.1678344745E+04 0.1900078273E+02 + 29 0.1661787518E+03 -0.1678316474E+04 0.1900105568E+02 + 29 0.1661722149E+03 -0.1678475041E+04 0.1899943596E+02 + 29 0.1662267687E+03 -0.1678283905E+04 0.1900178680E+02 + 29 0.1661937374E+03 -0.1678401349E+04 0.1900053447E+02 + 29 0.1661271050E+03 -0.1678616589E+04 0.1900068308E+02 + 29 0.1661461021E+03 -0.1678635867E+04 0.1899839851E+02 + 29 0.1662000217E+03 -0.1678342316E+04 0.1899982237E+02 + 29 0.1661795570E+03 -0.1678377008E+04 0.1899999543E+02 + 29 0.1661757353E+03 -0.1678592282E+04 0.1899810793E+02 + 29 0.1661302080E+03 -0.1678778164E+04 0.1899825592E+02 + 29 0.1661541831E+03 -0.1678418757E+04 0.1900090147E+02 + 29 0.1661374690E+03 -0.1678798347E+04 0.1899651921E+02 + 29 0.1662004254E+03 -0.1678311430E+04 0.1900107707E+02 + 29 0.1662280630E+03 -0.1678211383E+04 0.1900159902E+02 + 29 0.1661629648E+03 -0.1678617684E+04 0.1899821280E+02 + 29 0.1661791449E+03 -0.1678244810E+04 0.1900233603E+02 + 29 0.1661300519E+03 -0.1678660849E+04 0.1899801934E+02 + 29 0.1661980094E+03 -0.1678329356E+04 0.1900051923E+02 + 29 0.1661375108E+03 -0.1678633106E+04 0.1899909436E+02 + 29 0.1661678423E+03 -0.1678488938E+04 0.1900061364E+02 + 29 0.1661633535E+03 -0.1678377148E+04 0.1900191276E+02 + 29 0.1661687480E+03 -0.1678419726E+04 0.1899957935E+02 + 29 0.1661851035E+03 -0.1678397093E+04 0.1899939102E+02 + 29 0.1662097295E+03 -0.1678440184E+04 0.1899903319E+02 + 29 0.1662573303E+03 -0.1678222988E+04 0.1900167334E+02 + 29 0.1661914600E+03 -0.1678341097E+04 0.1900009893E+02 + 29 0.1661593570E+03 -0.1678416049E+04 0.1900067147E+02 + 29 0.1661594683E+03 -0.1678524672E+04 0.1900107081E+02 + 29 0.1662020890E+03 -0.1678336396E+04 0.1900040183E+02 + 29 0.1661725080E+03 -0.1678466566E+04 0.1899902880E+02 + 29 0.1662047773E+03 -0.1678287855E+04 0.1900143091E+02 + 29 0.1661710776E+03 -0.1678500071E+04 0.1899939453E+02 + 29 0.1661957562E+03 -0.1678363732E+04 0.1900082220E+02 + 29 0.1661617635E+03 -0.1678481835E+04 0.1900013871E+02 + 29 0.1661475849E+03 -0.1678604318E+04 0.1899875522E+02 + 29 0.1662343496E+03 -0.1678127855E+04 0.1900135653E+02 + 29 0.1661762312E+03 -0.1678454873E+04 0.1899946913E+02 + 29 0.1661900533E+03 -0.1678438617E+04 0.1899851313E+02 + 29 0.1662046101E+03 -0.1678244550E+04 0.1900156623E+02 + 29 0.1661632477E+03 -0.1678376220E+04 0.1900011625E+02 + 29 0.1661189280E+03 -0.1678622887E+04 0.1899876225E+02 + 29 0.1661502690E+03 -0.1678496032E+04 0.1900003984E+02 + 29 0.1661877474E+03 -0.1678319257E+04 0.1900120854E+02 + 29 0.1662107434E+03 -0.1678212776E+04 0.1900119654E+02 + 29 0.1661458059E+03 -0.1678491979E+04 0.1899950676E+02 + 29 0.1661527920E+03 -0.1678669736E+04 0.1899885704E+02 + 29 0.1661333852E+03 -0.1678527761E+04 0.1900056475E+02 + 29 0.1661875758E+03 -0.1678437276E+04 0.1899967821E+02 + 29 0.1661551891E+03 -0.1678485268E+04 0.1899904698E+02 + 29 0.1661845793E+03 -0.1678360650E+04 0.1900159983E+02 + 29 0.1661921316E+03 -0.1678484324E+04 0.1899906690E+02 + 29 0.1661570800E+03 -0.1678525752E+04 0.1899959605E+02 + 29 0.1661957230E+03 -0.1678336247E+04 0.1899994612E+02 + 29 0.1661772663E+03 -0.1678252030E+04 0.1900230100E+02 + 29 0.1661788137E+03 -0.1678447579E+04 0.1899941577E+02 + 29 0.1661357408E+03 -0.1678731435E+04 0.1899801223E+02 + 29 0.1661999612E+03 -0.1678281220E+04 0.1900193322E+02 + 29 0.1661929903E+03 -0.1678440201E+04 0.1899901398E+02 + 29 0.1661753431E+03 -0.1678487126E+04 0.1899971306E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2700000000E+02, Etot,Ep,Ek (eV) = -0.3576804061E+06 -0.3576812097E+06 0.8035768110E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2700000000E+02 0.86344E+02 0.30000E+03 0.22516E+03 0.10000E+03 0.60793E+04 + TOTAL MOMENTUM + 0.56186E+00 -0.52580E+00 0.23848E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.8309876174E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732112E+03 -0.659162E+00 -0.161977E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.659150E+00 0.732093E+03 -0.279069E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.161965E+00 -0.279082E+00 0.732479E+03 + Pressure Internal(Hartree/bohr^3) + -0.4664210285E-02 0.4199414443E-05 0.1031902769E-05 + 0.4199414443E-05 -0.4664089115E-02 0.1777960789E-05 + 0.1031902769E-05 0.1777960789E-05 -0.4666549287E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997963174332275 0.998897166576675 0.005252784493656 1 1 1 + 29 0.164205045167134 0.172312276681214 0.994078851763156 1 1 1 + 29 0.161105408658015 0.996320778934411 0.250256924956203 1 1 1 + 29 0.004595501434157 0.163148515415703 0.256886176878565 1 1 1 + 29 0.994404257840032 0.001503120374826 0.489906120349720 1 1 1 + 29 0.163052111379200 0.162908720284315 0.496936864745979 1 1 1 + 29 0.171196028986125 0.997169473406947 0.742352743987362 1 1 1 + 29 0.003006169345894 0.167682216843122 0.741673869102675 1 1 1 + 29 0.997876013906138 0.328582657854603 0.002322496731727 1 1 1 + 29 0.160105593804099 0.494195431854186 0.008789952466635 1 1 1 + 29 0.172220208465962 0.333838755442829 0.260021976451486 1 1 1 + 29 0.003176203613147 0.504910216111129 0.253249487076137 1 1 1 + 29 0.000985567503115 0.334534052489840 0.507416482282175 1 1 1 + 29 0.163887729173064 0.497464406447465 0.507254224158644 1 1 1 + 29 0.173043805793074 0.334233866998577 0.744973717509813 1 1 1 + 29 0.994554515161856 0.493757424273323 0.750822458434864 1 1 1 + 29 0.998786944212675 0.672405255594138 0.995595283930856 1 1 1 + 29 0.163389588521831 0.829193506640640 0.996866130835433 1 1 1 + 29 0.169462245161909 0.665951898372122 0.258764619027078 1 1 1 + 29 0.996680421773942 0.831879454438002 0.255120945218785 1 1 1 + 29 0.997608828721665 0.664458837903027 0.505372675818943 1 1 1 + 29 0.173074500589546 0.834258600533098 0.497752882034301 1 1 1 + 29 0.160159934345083 0.663804666644989 0.757331777490227 1 1 1 + 29 0.998450644849811 0.837283971070783 0.741929605463820 1 1 1 + 29 0.335958861266091 0.006205831384828 0.004294105921449 1 1 1 + 29 0.504972144188765 0.162134736196554 0.989273185283786 1 1 1 + 29 0.504589169499711 0.994726441336890 0.243139972792759 1 1 1 + 29 0.328040194896957 0.169096846009682 0.256361213292793 1 1 1 + 29 0.335704724753622 0.000426560025333 0.500620788864614 1 1 1 + 29 0.506119700685924 0.170230533268205 0.496041945117939 1 1 1 + 29 0.505211053979775 0.996417115681605 0.741102126905368 1 1 1 + 29 0.335336784201326 0.161221925727836 0.752558539396726 1 1 1 + 29 0.328778667413969 0.326249425181072 0.008809839504975 1 1 1 + 29 0.501004568438556 0.497136889044707 0.005947629781112 1 1 1 + 29 0.503191278351318 0.332393525422496 0.240316476475235 1 1 1 + 29 0.332369032402140 0.501158333200449 0.255399926465987 1 1 1 + 29 0.336710570254646 0.338333710352767 0.495512635392791 1 1 1 + 29 0.495785771676380 0.493587851994528 0.506804361381187 1 1 1 + 29 0.503616648338922 0.337301260409193 0.752437783462850 1 1 1 + 29 0.337422976611570 0.498246373252964 0.757800645142378 1 1 1 + 29 0.338348495588829 0.671109048710455 0.009266664458163 1 1 1 + 29 0.503004875722764 0.833271581441209 0.009284584884084 1 1 1 + 29 0.496241093449038 0.667969795207857 0.254722333830803 1 1 1 + 29 0.335098428459722 0.836213761120785 0.259058461598169 1 1 1 + 29 0.337292193453893 0.662019868621678 0.506349181462239 1 1 1 + 29 0.496832608695583 0.837308660720965 0.495695677153428 1 1 1 + 29 0.495080021519967 0.662217918365801 0.757787931962499 1 1 1 + 29 0.339012702709619 0.834349733402229 0.752708489982247 1 1 1 + 29 0.662179273471003 0.001259507542991 0.991347620297227 1 1 1 + 29 0.833201430781996 0.164802573348968 0.005535099017088 1 1 1 + 29 0.830364759949735 0.003183642668437 0.241469734065690 1 1 1 + 29 0.660478578264871 0.166868420139562 0.247005525468250 1 1 1 + 29 0.669941180136894 0.003243983952871 0.496320010780168 1 1 1 + 29 0.831782789716188 0.167011714120584 0.500764126352296 1 1 1 + 29 0.826860165444610 0.994552181564226 0.746259178355443 1 1 1 + 29 0.667780051903797 0.172230047269551 0.756918467854454 1 1 1 + 29 0.671388256459690 0.329247392825913 0.001649029568498 1 1 1 + 29 0.839442334159563 0.498620239125273 0.005161563189169 1 1 1 + 29 0.826623735316480 0.329004166011654 0.245257535708024 1 1 1 + 29 0.662636213981151 0.503078480692589 0.243710693080715 1 1 1 + 29 0.661576208670598 0.337747616036643 0.509037238865135 1 1 1 + 29 0.836119711141441 0.499184893294374 0.495435993390875 1 1 1 + 29 0.837050474458448 0.338362151392580 0.752523337865798 1 1 1 + 29 0.664766211848580 0.504205514009235 0.741597676627217 1 1 1 + 29 0.671647511912634 0.665988997405998 0.993081429818943 1 1 1 + 29 0.834327092338335 0.834909670213783 0.007296310826991 1 1 1 + 29 0.831840304558502 0.671611406126551 0.248003987705763 1 1 1 + 29 0.662242998982422 0.837839606939168 0.255589672395793 1 1 1 + 29 0.672260393583370 0.662703328616835 0.497417470227118 1 1 1 + 29 0.837964123478103 0.827225358160643 0.499111631982906 1 1 1 + 29 0.831781204157333 0.669932140929618 0.755887250307072 1 1 1 + 29 0.667430181977337 0.837399313729381 0.756922854271878 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002036825667725 -0.001102833423325 0.005252784493656 1 1 1 + 29 0.164205045167133 0.172312276681214 -0.005921148236844 1 1 1 + 29 0.161105408658015 -0.003679221065590 0.250256924956204 1 1 1 + 29 0.004595501434156 0.163148515415703 0.256886176878565 1 1 1 + 29 -0.005595742159969 0.001503120374826 0.489906120349720 1 1 1 + 29 0.163052111379199 0.162908720284315 0.496936864745979 1 1 1 + 29 0.171196028986124 -0.002830526593052 0.742352743987363 1 1 1 + 29 0.003006169345893 0.167682216843122 0.741673869102675 1 1 1 + 29 -0.002123986093862 0.328582657854603 0.002322496731727 1 1 1 + 29 0.160105593804099 0.494195431854186 0.008789952466635 1 1 1 + 29 0.172220208465962 0.333838755442829 0.260021976451486 1 1 1 + 29 0.003176203613147 0.504910216111130 0.253249487076136 1 1 1 + 29 0.000985567503115 0.334534052489840 0.507416482282175 1 1 1 + 29 0.163887729173064 0.497464406447465 0.507254224158644 1 1 1 + 29 0.173043805793074 0.334233866998577 0.744973717509813 1 1 1 + 29 -0.005445484838143 0.493757424273323 0.750822458434864 1 1 1 + 29 -0.001213055787325 0.672405255594138 -0.004404716069144 1 1 1 + 29 0.163389588521832 0.829193506640640 -0.003133869164567 1 1 1 + 29 0.169462245161909 0.665951898372122 0.258764619027079 1 1 1 + 29 -0.003319578226058 0.831879454438002 0.255120945218785 1 1 1 + 29 -0.002391171278334 0.664458837903028 0.505372675818943 1 1 1 + 29 0.173074500589546 0.834258600533098 0.497752882034301 1 1 1 + 29 0.160159934345083 0.663804666644989 0.757331777490227 1 1 1 + 29 -0.001549355150188 0.837283971070783 0.741929605463820 1 1 1 + 29 0.335958861266091 0.006205831384828 0.004294105921449 1 1 1 + 29 0.504972144188765 0.162134736196553 -0.010726814716213 1 1 1 + 29 0.504589169499712 -0.005273558663110 0.243139972792759 1 1 1 + 29 0.328040194896957 0.169096846009682 0.256361213292793 1 1 1 + 29 0.335704724753622 0.000426560025333 0.500620788864614 1 1 1 + 29 0.506119700685923 0.170230533268205 0.496041945117939 1 1 1 + 29 0.505211053979775 -0.003582884318396 0.741102126905368 1 1 1 + 29 0.335336784201326 0.161221925727837 0.752558539396727 1 1 1 + 29 0.328778667413969 0.326249425181072 0.008809839504975 1 1 1 + 29 0.501004568438556 0.497136889044708 0.005947629781112 1 1 1 + 29 0.503191278351318 0.332393525422496 0.240316476475235 1 1 1 + 29 0.332369032402139 0.501158333200450 0.255399926465987 1 1 1 + 29 0.336710570254646 0.338333710352767 0.495512635392791 1 1 1 + 29 0.495785771676381 0.493587851994528 0.506804361381187 1 1 1 + 29 0.503616648338922 0.337301260409193 0.752437783462850 1 1 1 + 29 0.337422976611570 0.498246373252964 0.757800645142378 1 1 1 + 29 0.338348495588829 0.671109048710455 0.009266664458163 1 1 1 + 29 0.503004875722764 0.833271581441208 0.009284584884084 1 1 1 + 29 0.496241093449038 0.667969795207857 0.254722333830803 1 1 1 + 29 0.335098428459721 0.836213761120785 0.259058461598169 1 1 1 + 29 0.337292193453893 0.662019868621678 0.506349181462239 1 1 1 + 29 0.496832608695583 0.837308660720965 0.495695677153427 1 1 1 + 29 0.495080021519967 0.662217918365802 0.757787931962498 1 1 1 + 29 0.339012702709619 0.834349733402230 0.752708489982247 1 1 1 + 29 0.662179273471002 0.001259507542991 -0.008652379702773 1 1 1 + 29 0.833201430781995 0.164802573348968 0.005535099017088 1 1 1 + 29 0.830364759949735 0.003183642668437 0.241469734065690 1 1 1 + 29 0.660478578264871 0.166868420139562 0.247005525468250 1 1 1 + 29 0.669941180136894 0.003243983952871 0.496320010780167 1 1 1 + 29 0.831782789716188 0.167011714120584 0.500764126352296 1 1 1 + 29 0.826860165444610 -0.005447818435774 0.746259178355443 1 1 1 + 29 0.667780051903797 0.172230047269551 0.756918467854453 1 1 1 + 29 0.671388256459690 0.329247392825913 0.001649029568499 1 1 1 + 29 0.839442334159562 0.498620239125273 0.005161563189169 1 1 1 + 29 0.826623735316480 0.329004166011654 0.245257535708024 1 1 1 + 29 0.662636213981151 0.503078480692589 0.243710693080715 1 1 1 + 29 0.661576208670598 0.337747616036643 0.509037238865136 1 1 1 + 29 0.836119711141441 0.499184893294373 0.495435993390875 1 1 1 + 29 0.837050474458448 0.338362151392581 0.752523337865798 1 1 1 + 29 0.664766211848581 0.504205514009235 0.741597676627217 1 1 1 + 29 0.671647511912633 0.665988997405998 -0.006918570181057 1 1 1 + 29 0.834327092338335 0.834909670213782 0.007296310826991 1 1 1 + 29 0.831840304558502 0.671611406126551 0.248003987705763 1 1 1 + 29 0.662242998982422 0.837839606939168 0.255589672395793 1 1 1 + 29 0.672260393583369 0.662703328616835 0.497417470227118 1 1 1 + 29 0.837964123478103 0.827225358160643 0.499111631982905 1 1 1 + 29 0.831781204157332 0.669932140929618 0.755887250307072 1 1 1 + 29 0.667430181977337 0.837399313729380 0.756922854271878 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.259541917377159 -0.125362649882419 0.588319424799915 + 29 0.039505347577728 0.663409815448196 -0.272828360347019 + 29 -0.601123322440458 -0.086855588726583 0.225211381275574 + 29 0.435847684859549 -0.615757029111329 0.451242153246226 + 29 -0.115888433310115 0.308120536293005 -0.620418151016360 + 29 -0.489104160004769 -0.180542795762102 -0.365901702950521 + 29 0.428586639855404 -0.133349985923220 -0.494738759717180 + 29 0.351643953854794 0.363229299907867 -0.460142793293435 + 29 -0.199877891323010 -0.103834845270225 -0.180942875555907 + 29 -0.442380482174264 -0.345204768395469 0.396717172931875 + 29 0.801560588652028 0.003132649491777 0.206418506238960 + 29 0.288523933478389 0.376250187844363 0.012963348091190 + 29 0.134289212169430 0.197064469561654 0.696775576218907 + 29 -0.280800332985174 -0.406586280766770 0.037754825000530 + 29 0.229664702172523 0.164933260134346 -0.245325650355121 + 29 -0.518848653096840 -0.600784794187376 -0.232862840319575 + 29 0.027068999554103 0.448946461784848 -0.345532829543675 + 29 -0.366151078178687 -0.456824169804827 -0.227814158811518 + 29 0.140061604397464 -0.165859092853985 0.280927710689833 + 29 -0.427640540532064 0.083798225183568 0.155571760881048 + 29 -0.312139402632088 -0.073488260931825 0.052497349931415 + 29 0.475437113583411 0.283320235325288 -0.350336151199386 + 29 -0.591821277375650 0.045837953601755 0.300417972857279 + 29 -0.218096471405193 -0.010217815619143 -0.283092860685320 + 29 0.314226181314660 0.532246860074458 0.035409510631489 + 29 0.547478051227331 -0.446640114682095 -0.420995033620565 + 29 0.484912182627504 -0.857967307081714 -0.454056709659758 + 29 -0.534988920341638 0.492204665963644 0.107675158629149 + 29 -0.044930847239469 -0.315633847260890 0.209073750054925 + 29 0.552034832150433 0.233757407169284 -0.261057757543561 + 29 0.302945400064941 -0.364735173400865 -0.224792293624354 + 29 -0.063669731405823 -0.505270873540523 0.414062891833314 + 29 -0.524610605352949 -0.499113760910162 0.464446348300405 + 29 0.106087338306764 -0.202241433374277 0.215330175300282 + 29 0.295978538532192 0.026814477319756 -0.370416658893274 + 29 -0.093928598147996 0.062331104032531 0.366533222477490 + 29 0.034469314190367 0.640402946104097 -0.451929762406780 + 29 -0.424160330109043 -0.687470893619542 0.565161412874883 + 29 0.469686161049352 0.484516080677478 -0.376976380402005 + 29 0.611202929184183 -0.057123146195401 -0.243735213980167 + 29 0.594895050882258 0.331405472009178 0.253107159125015 + 29 0.219916245960232 0.129665497929026 0.577837597961483 + 29 -0.506051136122187 0.196518076414844 -0.072666807358659 + 29 0.288377181705242 0.103056043634475 0.608852019764791 + 29 0.416346504091088 -0.271964158590363 -0.099212753456751 + 29 -0.519827234864916 0.516247046492852 -0.473618900657497 + 29 -0.594413663432211 -0.472288014711270 0.241946287240800 + 29 0.319114932922087 0.141569056139240 -0.140218770909744 + 29 -0.526594445982501 0.105096901456411 -0.429625933928488 + 29 -0.193014227520463 0.078866659484406 0.531090627778786 + 29 0.082103616553535 0.194102948512273 -0.479347959847505 + 29 -0.445287867314801 0.122782332037090 -0.086448694724442 + 29 0.122928672847954 0.205966880383868 -0.117454723990720 + 29 0.098900447194378 -0.289440561794737 0.006426982241281 + 29 -0.622253869178555 -0.572115256213687 -0.167188690599295 + 29 -0.263200921038090 0.334801278978908 0.617669069700256 + 29 0.260531593672425 -0.628761531149958 0.298575219521212 + 29 0.425993960517365 -0.215540465282740 0.013608689899948 + 29 -0.510132174216560 -0.304070783317027 -0.632519245614900 + 29 -0.372398280922452 0.198172504607857 -0.355472862000238 + 29 -0.674114081602278 0.199655196422217 0.616613002590809 + 29 0.310301915103868 0.051120951948245 0.090949659785713 + 29 0.563437057188485 0.537217718193305 0.083578686792478 + 29 -0.372683417822017 0.208470283648680 -0.645382648076275 + 29 0.472903386715129 -0.039188996520066 -0.448508274579013 + 29 0.248956157789826 -0.115645528938648 0.342030103091566 + 29 -0.041404230629670 0.513355632820641 0.043130539248335 + 29 -0.649010842603356 0.523783978257176 0.163036698831146 + 29 0.639174969532282 -0.400561225720606 -0.120183856910275 + 29 0.683913178298547 -0.539077571111976 -0.012723667920784 + 29 -0.229453801871549 0.274690680678031 0.247791175453238 + 29 0.212602852837809 0.709649203457890 0.597513584899538 + Velocity (bohr/fs) + 29 -0.000519431508932 -0.000294205415215 0.000178681867827 + 29 -0.002306360005125 0.001787387400558 -0.002057083686255 + 29 -0.001919284436941 -0.002647911691769 -0.000942755737807 + 29 0.001940005933074 -0.000100652160015 0.001849051151159 + 29 -0.004045842402274 -0.000181187656465 -0.002752488979476 + 29 -0.000773211234937 -0.002199239639398 -0.000117383986655 + 29 0.001747361070890 -0.001752400540444 -0.002056556434861 + 29 0.000912562145059 -0.000841419939061 -0.002537671396406 + 29 -0.000745223899905 -0.003525675954432 0.002121380841162 + 29 -0.003426887848032 -0.003157143341412 0.003039664395979 + 29 0.000999929417611 0.000388746369666 0.004609690202305 + 29 0.001273759216142 0.002280346035749 0.001682643529095 + 29 0.000175714314578 0.000138773367134 0.000878577704855 + 29 -0.001127026518736 -0.000310048747622 0.003838461666366 + 29 0.004333635514572 0.000124061477431 -0.001732941457839 + 29 -0.002269623600250 -0.002504002894498 0.001466953328038 + 29 -0.001077870246337 0.002743935618809 -0.000932302358720 + 29 -0.001031611155707 -0.001393512602711 -0.000680287829424 + 29 0.001685394515656 0.000164119052568 0.003574507486636 + 29 -0.000886615081907 -0.001598045047119 0.002189947804416 + 29 -0.000553324929110 -0.001481136947309 0.002684755904229 + 29 0.003139181253215 -0.000515474158441 0.000213412096266 + 29 -0.002725401912303 -0.002545676213443 0.002676050053058 + 29 -0.000357202486898 0.003407125683508 -0.003313786928071 + 29 0.000778066460802 0.002740745208945 0.002250435023517 + 29 0.001628527761100 -0.001804990871478 -0.003970284102458 + 29 0.001599734068606 -0.000538821812282 -0.001833022659636 + 29 -0.001901858495553 -0.000227481080719 0.003025773111895 + 29 0.002172250944571 0.001854022265089 -0.000641920684503 + 29 0.002559184387343 0.001866712606631 -0.001126703994787 + 29 0.002941632311714 -0.001461874738105 -0.003963124495262 + 29 0.001992671234328 -0.002219571636877 -0.000505088029032 + 29 -0.001372556116985 -0.003622323895403 0.002723597662258 + 29 0.000388048330201 -0.001618116079292 0.002349210820161 + 29 0.001328850856936 -0.000874061942894 -0.003820433568590 + 29 -0.000346178403006 0.000719706827392 0.001375054817904 + 29 0.002594253637349 0.001253173355026 -0.000484109261285 + 29 -0.001610164139527 -0.002284603455660 0.001145114713494 + 29 0.000832899560872 0.001119467323769 0.003040792981376 + 29 0.000645767642461 -0.001198464439024 0.005393678587533 + 29 0.001472292547985 0.002175527480718 0.003927723658879 + 29 0.001494175888273 -0.000608563712957 0.002548294411793 + 29 -0.000817365723073 0.000171515733975 0.002868409735693 + 29 0.000067457667384 0.001980112437144 0.002308716646368 + 29 0.001436380132320 -0.002708282457660 0.003902186170921 + 29 -0.000247363870285 0.000966784968911 -0.000195503372022 + 29 -0.001375416309282 -0.001463651928381 0.003089813253177 + 29 0.003288440902287 0.000122695113933 0.002118090649224 + 29 -0.001403834597169 0.000602499199213 -0.002866327507175 + 29 0.000785656337719 -0.001932234638810 0.000699854346498 + 29 -0.002943881297290 0.001722524857422 -0.002655326197815 + 29 -0.003254829024113 -0.000385743612169 -0.001139340279785 + 29 0.002253320301670 0.001769507455329 -0.001506704255856 + 29 -0.001786756241244 0.001555543897153 0.000411921197928 + 29 -0.002586649780760 -0.001950301129542 -0.001290817514125 + 29 0.002093632264626 0.003176989298730 0.001207486039170 + 29 0.002771598245446 -0.000629261950928 -0.000479561934681 + 29 0.003151833724162 -0.000150355719296 0.002652703364682 + 29 -0.003211122287784 -0.002223683844825 0.000220456201738 + 29 -0.001774511373356 0.001707203514218 -0.001931145397858 + 29 -0.001206823092807 0.002745016440990 0.002264596445944 + 29 0.000957192852939 -0.000899662871666 -0.002963479429320 + 29 0.000585416156556 0.001824616878727 0.001031773802486 + 29 0.000105611845967 0.002519429137270 -0.001758088890528 + 29 0.002061400276402 -0.000353471390131 -0.001828868666144 + 29 -0.000247263760336 0.001790344173563 0.002611200349047 + 29 -0.001072576753885 0.001898054413523 -0.001324384900824 + 29 -0.000832213740086 0.001460691375636 0.002367447159621 + 29 0.001675796853657 -0.001455692265437 -0.000827337116091 + 29 0.000885794489966 -0.002626552255308 -0.000505698979686 + 29 -0.000345968058599 0.001463619415459 0.002228032639933 + 29 -0.000363239575236 0.000286580766800 0.001161146981370 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459071E+06 + 29 0.1661387393E+03 -0.1678682304E+04 0.1899958998E+02 + 29 0.1661776007E+03 -0.1678485977E+04 0.1900001479E+02 + 29 0.1661750384E+03 -0.1678442892E+04 0.1900025780E+02 + 29 0.1661922452E+03 -0.1678320058E+04 0.1900080055E+02 + 29 0.1662088885E+03 -0.1678286555E+04 0.1900013787E+02 + 29 0.1662063408E+03 -0.1678306789E+04 0.1900155855E+02 + 29 0.1661477860E+03 -0.1678575962E+04 0.1900040946E+02 + 29 0.1661502099E+03 -0.1678692271E+04 0.1899781979E+02 + 29 0.1661739470E+03 -0.1678562391E+04 0.1899985893E+02 + 29 0.1661404740E+03 -0.1678683404E+04 0.1899569530E+02 + 29 0.1662137911E+03 -0.1678180252E+04 0.1900121824E+02 + 29 0.1661645034E+03 -0.1678568755E+04 0.1900010041E+02 + 29 0.1661845344E+03 -0.1678364756E+04 0.1900103047E+02 + 29 0.1661800685E+03 -0.1678340774E+04 0.1900133237E+02 + 29 0.1661730308E+03 -0.1678484414E+04 0.1899943392E+02 + 29 0.1662270434E+03 -0.1678225557E+04 0.1900141209E+02 + 29 0.1661949548E+03 -0.1678404430E+04 0.1900065059E+02 + 29 0.1661274884E+03 -0.1678648946E+04 0.1900102276E+02 + 29 0.1661464922E+03 -0.1678654447E+04 0.1899857477E+02 + 29 0.1662019538E+03 -0.1678402078E+04 0.1900036016E+02 + 29 0.1661813176E+03 -0.1678435996E+04 0.1900055191E+02 + 29 0.1661767126E+03 -0.1678598604E+04 0.1899816896E+02 + 29 0.1661297532E+03 -0.1678725048E+04 0.1899778255E+02 + 29 0.1661547322E+03 -0.1678442691E+04 0.1900118068E+02 + 29 0.1661379296E+03 -0.1678802478E+04 0.1899637057E+02 + 29 0.1661999110E+03 -0.1678201601E+04 0.1900021898E+02 + 29 0.1662280371E+03 -0.1678121030E+04 0.1900090615E+02 + 29 0.1661640864E+03 -0.1678616854E+04 0.1899806438E+02 + 29 0.1661818832E+03 -0.1678350773E+04 0.1900326358E+02 + 29 0.1661297189E+03 -0.1678637779E+04 0.1899775896E+02 + 29 0.1661980391E+03 -0.1678273724E+04 0.1900008519E+02 + 29 0.1661380033E+03 -0.1678659420E+04 0.1899927645E+02 + 29 0.1661659377E+03 -0.1678359444E+04 0.1899954921E+02 + 29 0.1661654528E+03 -0.1678432651E+04 0.1900240199E+02 + 29 0.1661695630E+03 -0.1678422244E+04 0.1899950991E+02 + 29 0.1661871308E+03 -0.1678479616E+04 0.1899998710E+02 + 29 0.1662113071E+03 -0.1678432888E+04 0.1899887899E+02 + 29 0.1662573758E+03 -0.1678125169E+04 0.1900091075E+02 + 29 0.1661927421E+03 -0.1678374400E+04 0.1900024813E+02 + 29 0.1661604105E+03 -0.1678446307E+04 0.1900081163E+02 + 29 0.1661586546E+03 -0.1678449334E+04 0.1900050592E+02 + 29 0.1662031139E+03 -0.1678340521E+04 0.1900038493E+02 + 29 0.1661739419E+03 -0.1678515722E+04 0.1899938803E+02 + 29 0.1662057868E+03 -0.1678275348E+04 0.1900140598E+02 + 29 0.1661715923E+03 -0.1678503948E+04 0.1899939526E+02 + 29 0.1661968681E+03 -0.1678369494E+04 0.1900086327E+02 + 29 0.1661614207E+03 -0.1678417824E+04 0.1899962383E+02 + 29 0.1661481285E+03 -0.1678649902E+04 0.1899904379E+02 + 29 0.1662359307E+03 -0.1678105371E+04 0.1900122227E+02 + 29 0.1661786116E+03 -0.1678526483E+04 0.1900004953E+02 + 29 0.1661909564E+03 -0.1678431284E+04 0.1899850539E+02 + 29 0.1662064738E+03 -0.1678258364E+04 0.1900171272E+02 + 29 0.1661653899E+03 -0.1678432775E+04 0.1900055288E+02 + 29 0.1661209831E+03 -0.1678750097E+04 0.1899978145E+02 + 29 0.1661494417E+03 -0.1678413144E+04 0.1899946763E+02 + 29 0.1661887652E+03 -0.1678308396E+04 0.1900117087E+02 + 29 0.1662121999E+03 -0.1678213730E+04 0.1900124065E+02 + 29 0.1661457693E+03 -0.1678490893E+04 0.1899956450E+02 + 29 0.1661520571E+03 -0.1678595679E+04 0.1899827291E+02 + 29 0.1661337922E+03 -0.1678539540E+04 0.1900073095E+02 + 29 0.1661868456E+03 -0.1678340238E+04 0.1899892400E+02 + 29 0.1661569671E+03 -0.1678580495E+04 0.1899977943E+02 + 29 0.1661851349E+03 -0.1678350646E+04 0.1900164203E+02 + 29 0.1661928457E+03 -0.1678466616E+04 0.1899888771E+02 + 29 0.1661577434E+03 -0.1678517782E+04 0.1899960921E+02 + 29 0.1661975236E+03 -0.1678385982E+04 0.1900042108E+02 + 29 0.1661788207E+03 -0.1678285150E+04 0.1900277207E+02 + 29 0.1661792040E+03 -0.1678415127E+04 0.1899919480E+02 + 29 0.1661357767E+03 -0.1678712294E+04 0.1899784052E+02 + 29 0.1662004669E+03 -0.1678231979E+04 0.1900170103E+02 + 29 0.1661946808E+03 -0.1678486523E+04 0.1899941642E+02 + 29 0.1661764134E+03 -0.1678484834E+04 0.1899967946E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2800000000E+02, Etot,Ep,Ek (eV) = -0.3576802643E+06 -0.3576811563E+06 0.8919983050E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2800000000E+02 0.95845E+02 0.30000E+03 0.22054E+03 0.10000E+03 0.61751E+04 + TOTAL MOMENTUM + 0.61054E+00 -0.57134E+00 0.25925E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9149431681E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731947E+03 -0.689447E+00 -0.154430E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.689442E+00 0.731931E+03 -0.273595E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.154445E+00 -0.273598E+00 0.732341E+03 + Pressure Internal(Hartree/bohr^3) + -0.4663157228E-02 0.4392378244E-05 0.9839062351E-06 + 0.4392378244E-05 -0.4663055717E-02 0.1743056474E-05 + 0.9839062351E-06 0.1743056474E-05 -0.4665665137E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997938635168568 0.998883116387689 0.005260215492435 1 1 1 + 29 0.164087758043326 0.172398322134300 0.993925165234382 1 1 1 + 29 0.161012236263025 0.996187046528230 0.250182819473117 1 1 1 + 29 0.004690880085234 0.163147711919956 0.257022161726153 1 1 1 + 29 0.994199805590017 0.001491774794816 0.489703156209999 1 1 1 + 29 0.163016301148494 0.162798405542004 0.496931767153926 1 1 1 + 29 0.171281684718440 0.997081498845391 0.742201423695899 1 1 1 + 29 0.003050010008703 0.167636989877175 0.741485572780835 1 1 1 + 29 0.997839602432203 0.328404511538940 0.002485832874491 1 1 1 + 29 0.159934825218017 0.494037669429760 0.009017115859633 1 1 1 + 29 0.172265337544597 0.333858456241131 0.260370615320391 1 1 1 + 29 0.003238810369146 0.505023278080376 0.253377402250524 1 1 1 + 29 0.000993543774926 0.334539715914074 0.507476039277940 1 1 1 + 29 0.163832512791948 0.497451517692930 0.507545939640576 1 1 1 + 29 0.173262063877085 0.334239008566144 0.744844410278659 1 1 1 + 29 0.994442993684192 0.493634584359209 0.750936536146508 1 1 1 + 29 0.998732070294484 0.672541329342662 0.995527956626122 1 1 1 + 29 0.163339809394784 0.829126000413019 0.996816748166304 1 1 1 + 29 0.169546773332633 0.665961383848686 0.259033698309131 1 1 1 + 29 0.996638428586656 0.831797793497441 0.255285971964991 1 1 1 + 29 0.997582937565267 0.664384207328128 0.505576438464594 1 1 1 + 29 0.173230441641499 0.834230468542790 0.497772795233534 1 1 1 + 29 0.160025799316972 0.663675193780179 0.757532278853154 1 1 1 + 29 0.998434046599644 0.837456899863897 0.741680390004145 1 1 1 + 29 0.335996139894794 0.006341161155624 0.004464995379585 1 1 1 + 29 0.505050940191989 0.162046282829572 0.988975455173585 1 1 1 + 29 0.504666941900743 0.994705100307034 0.243005237234135 1 1 1 + 29 0.327947444434330 0.169081865368859 0.256590349344521 1 1 1 + 29 0.335815245891698 0.000522827835555 0.500569746424503 1 1 1 + 29 0.506245680854129 0.170323605685794 0.495958938144744 1 1 1 + 29 0.505358177964789 0.996345497632678 0.740802885009667 1 1 1 + 29 0.335438325477911 0.161112848707039 0.752515761334502 1 1 1 + 29 0.328712698095791 0.326069137787129 0.009012239913297 1 1 1 + 29 0.501023514360229 0.497056208705233 0.006124150220721 1 1 1 + 29 0.503256628037213 0.332348993309866 0.240029619985178 1 1 1 + 29 0.332352125745700 0.501194411285986 0.255500727598575 1 1 1 + 29 0.336841946451615 0.338392813722657 0.495480531360954 1 1 1 + 29 0.495707045572567 0.493476748884244 0.506885581750309 1 1 1 + 29 0.503655622497758 0.337354669686430 0.752673142765930 1 1 1 + 29 0.337451467864929 0.498185969446139 0.758213665015179 1 1 1 + 29 0.338419033785293 0.671217106188019 0.009562915507971 1 1 1 + 29 0.503079144556436 0.833239800399426 0.009472455926861 1 1 1 + 29 0.496203161508882 0.667977123604249 0.254941384736742 1 1 1 + 29 0.335099835641063 0.836313500134540 0.259227775404512 1 1 1 + 29 0.337362157389998 0.661884366925612 0.506647182174246 1 1 1 + 29 0.496823691544821 0.837354102058709 0.495685763703573 1 1 1 + 29 0.495014394886415 0.662146961747551 0.758020534081712 1 1 1 + 29 0.339177308714640 0.834354968921033 0.752871148858827 1 1 1 + 29 0.662111731131250 0.001289340353685 0.991133992992561 1 1 1 + 29 0.833242639145376 0.164703992069172 0.005582791710442 1 1 1 + 29 0.830214831086356 0.003269676964200 0.241272685394274 1 1 1 + 29 0.660316559242283 0.166847991771322 0.246919726569570 1 1 1 + 29 0.670054641227704 0.003332318960680 0.496206580082966 1 1 1 + 29 0.831691449150158 0.167092655862724 0.500795406648251 1 1 1 + 29 0.826733282545692 0.994457232853292 0.746162698203537 1 1 1 + 29 0.667888109698221 0.172388889261465 0.757003884354749 1 1 1 + 29 0.671527050316462 0.329219861675689 0.001609404637477 1 1 1 + 29 0.839599262638894 0.498614117193976 0.005363294239985 1 1 1 + 29 0.826464386856365 0.328893474346472 0.245280942875919 1 1 1 + 29 0.662548788150829 0.503163709235443 0.243567456894453 1 1 1 + 29 0.661519692416939 0.337885486703059 0.509203113722458 1 1 1 + 29 0.836166105006327 0.499138892485001 0.495209515929845 1 1 1 + 29 0.837076237629460 0.338450967497621 0.752600980919005 1 1 1 + 29 0.664774174334060 0.504331878110066 0.741470649132375 1 1 1 + 29 0.671748790443531 0.665971338218318 0.992946952223983 1 1 1 + 29 0.834312807897160 0.835001309827311 0.007491440867374 1 1 1 + 29 0.831786177701608 0.671704114769112 0.247902748426357 1 1 1 + 29 0.662205312764852 0.837910053495265 0.255768128792831 1 1 1 + 29 0.672340946949242 0.662632274587605 0.497355768738268 1 1 1 + 29 0.838004284163201 0.827095869598374 0.499073281095846 1 1 1 + 29 0.831765255242224 0.670004476737068 0.756054208688072 1 1 1 + 29 0.667410267651950 0.837408894010001 0.757004955592082 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002061364831432 -0.001116883612311 0.005260215492436 1 1 1 + 29 0.164087758043326 0.172398322134300 -0.006074834765618 1 1 1 + 29 0.161012236263025 -0.003812953471771 0.250182819473117 1 1 1 + 29 0.004690880085234 0.163147711919956 0.257022161726153 1 1 1 + 29 -0.005800194409984 0.001491774794816 0.489703156209999 1 1 1 + 29 0.163016301148493 0.162798405542004 0.496931767153926 1 1 1 + 29 0.171281684718440 -0.002918501154608 0.742201423695900 1 1 1 + 29 0.003050010008703 0.167636989877175 0.741485572780835 1 1 1 + 29 -0.002160397567798 0.328404511538940 0.002485832874491 1 1 1 + 29 0.159934825218017 0.494037669429760 0.009017115859633 1 1 1 + 29 0.172265337544596 0.333858456241131 0.260370615320392 1 1 1 + 29 0.003238810369146 0.505023278080376 0.253377402250523 1 1 1 + 29 0.000993543774926 0.334539715914074 0.507476039277940 1 1 1 + 29 0.163832512791948 0.497451517692930 0.507545939640576 1 1 1 + 29 0.173262063877085 0.334239008566144 0.744844410278658 1 1 1 + 29 -0.005557006315807 0.493634584359209 0.750936536146508 1 1 1 + 29 -0.001267929705516 0.672541329342662 -0.004472043373877 1 1 1 + 29 0.163339809394784 0.829126000413020 -0.003183251833696 1 1 1 + 29 0.169546773332633 0.665961383848686 0.259033698309132 1 1 1 + 29 -0.003361571413344 0.831797793497441 0.255285971964991 1 1 1 + 29 -0.002417062434733 0.664384207328128 0.505576438464593 1 1 1 + 29 0.173230441641499 0.834230468542791 0.497772795233534 1 1 1 + 29 0.160025799316972 0.663675193780179 0.757532278853155 1 1 1 + 29 -0.001565953400355 0.837456899863897 0.741680390004145 1 1 1 + 29 0.335996139894794 0.006341161155623 0.004464995379585 1 1 1 + 29 0.505050940191990 0.162046282829571 -0.011024544826415 1 1 1 + 29 0.504666941900744 -0.005294899692967 0.243005237234135 1 1 1 + 29 0.327947444434330 0.169081865368859 0.256590349344521 1 1 1 + 29 0.335815245891698 0.000522827835556 0.500569746424503 1 1 1 + 29 0.506245680854128 0.170323605685793 0.495958938144745 1 1 1 + 29 0.505358177964790 -0.003654502367322 0.740802885009667 1 1 1 + 29 0.335438325477911 0.161112848707039 0.752515761334503 1 1 1 + 29 0.328712698095791 0.326069137787129 0.009012239913297 1 1 1 + 29 0.501023514360230 0.497056208705233 0.006124150220721 1 1 1 + 29 0.503256628037213 0.332348993309866 0.240029619985178 1 1 1 + 29 0.332352125745700 0.501194411285986 0.255500727598574 1 1 1 + 29 0.336841946451614 0.338392813722656 0.495480531360954 1 1 1 + 29 0.495707045572568 0.493476748884244 0.506885581750309 1 1 1 + 29 0.503655622497757 0.337354669686430 0.752673142765930 1 1 1 + 29 0.337451467864929 0.498185969446139 0.758213665015178 1 1 1 + 29 0.338419033785293 0.671217106188019 0.009562915507971 1 1 1 + 29 0.503079144556436 0.833239800399426 0.009472455926861 1 1 1 + 29 0.496203161508883 0.667977123604249 0.254941384736742 1 1 1 + 29 0.335099835641063 0.836313500134540 0.259227775404512 1 1 1 + 29 0.337362157389998 0.661884366925611 0.506647182174247 1 1 1 + 29 0.496823691544821 0.837354102058710 0.495685763703573 1 1 1 + 29 0.495014394886415 0.662146961747551 0.758020534081711 1 1 1 + 29 0.339177308714640 0.834354968921033 0.752871148858827 1 1 1 + 29 0.662111731131250 0.001289340353685 -0.008866007007438 1 1 1 + 29 0.833242639145376 0.164703992069171 0.005582791710442 1 1 1 + 29 0.830214831086356 0.003269676964200 0.241272685394275 1 1 1 + 29 0.660316559242283 0.166847991771322 0.246919726569570 1 1 1 + 29 0.670054641227705 0.003332318960680 0.496206580082966 1 1 1 + 29 0.831691449150158 0.167092655862724 0.500795406648252 1 1 1 + 29 0.826733282545692 -0.005542767146708 0.746162698203537 1 1 1 + 29 0.667888109698221 0.172388889261465 0.757003884354749 1 1 1 + 29 0.671527050316462 0.329219861675688 0.001609404637477 1 1 1 + 29 0.839599262638894 0.498614117193976 0.005363294239985 1 1 1 + 29 0.826464386856365 0.328893474346472 0.245280942875919 1 1 1 + 29 0.662548788150829 0.503163709235442 0.243567456894454 1 1 1 + 29 0.661519692416939 0.337885486703059 0.509203113722459 1 1 1 + 29 0.836166105006327 0.499138892485000 0.495209515929845 1 1 1 + 29 0.837076237629460 0.338450967497622 0.752600980919006 1 1 1 + 29 0.664774174334060 0.504331878110066 0.741470649132375 1 1 1 + 29 0.671748790443530 0.665971338218318 -0.007053047776017 1 1 1 + 29 0.834312807897160 0.835001309827310 0.007491440867374 1 1 1 + 29 0.831786177701608 0.671704114769112 0.247902748426357 1 1 1 + 29 0.662205312764853 0.837910053495265 0.255768128792830 1 1 1 + 29 0.672340946949242 0.662632274587605 0.497355768738268 1 1 1 + 29 0.838004284163200 0.827095869598373 0.499073281095846 1 1 1 + 29 0.831765255242224 0.670004476737068 0.756054208688072 1 1 1 + 29 0.667410267651950 0.837408894010000 0.757004955592082 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.262185981894990 -0.124460349839067 0.588993438035361 + 29 0.030349786591853 0.673748112120144 -0.277951896998803 + 29 -0.606568945236576 -0.092622956310980 0.220098501728372 + 29 0.445428297623342 -0.615539649088944 0.457296584759848 + 29 -0.121659741785984 0.305063478882428 -0.625202734888373 + 29 -0.491241363030674 -0.181080766446718 -0.369625621310887 + 29 0.429774850059931 -0.137541035331020 -0.502271676211281 + 29 0.356814508707022 0.362684222809650 -0.466455954765194 + 29 -0.197576039733462 -0.112705901438874 -0.176524718786787 + 29 -0.450109426751690 -0.349733643665343 0.402258296571912 + 29 0.805835158383360 0.002984695904090 0.215165482916459 + 29 0.289825079079562 0.379394522707723 0.013466779385606 + 29 0.135080747293446 0.199761805120457 0.697465484391583 + 29 -0.287610725235374 -0.409857344552380 0.043672473970570 + 29 0.241530969876556 0.171751039988933 -0.252087700839680 + 29 -0.527158573213905 -0.606618573597884 -0.233051656883971 + 29 0.026388154651956 0.454086142628264 -0.349859179010306 + 29 -0.369314527642329 -0.462152218453496 -0.229670853088691 + 29 0.142748643747804 -0.164913702411476 0.287440977883835 + 29 -0.434688058473114 0.080589209476316 0.162822851930476 + 29 -0.313890213253601 -0.076957197608199 0.055150926918468 + 29 0.481147900102795 0.282465464319816 -0.357453245475399 + 29 -0.601885261570702 0.041403922627585 0.303320788215896 + 29 -0.221372221492552 -0.000110383935232 -0.294598804253674 + 29 0.317888079641232 0.539482745932265 0.041177464654859 + 29 0.552182748467548 -0.451933107015046 -0.428599077211349 + 29 0.490462341278785 -0.863096760415967 -0.462304477029656 + 29 -0.538294557478056 0.492557128248108 0.115990696253269 + 29 -0.041097689731022 -0.307828330687571 0.207873189593290 + 29 0.557476514514359 0.235595101468551 -0.268660735347166 + 29 0.308686231054479 -0.374876354774497 -0.235276816786285 + 29 -0.059282912051282 -0.512514420570259 0.414102543863288 + 29 -0.526080809718429 -0.506083935346869 0.467866814209685 + 29 0.108477331743131 -0.211948859786248 0.221563247571325 + 29 0.300884706526802 0.027526200826032 -0.383541057280786 + 29 -0.092675965105379 0.066679312610660 0.370512748478982 + 29 0.037670066977865 0.646511071439044 -0.457506011771180 + 29 -0.431309850552785 -0.697772668804576 0.565721491146737 + 29 0.471242358313188 0.487400353825667 -0.370961749119105 + 29 0.614010586501249 -0.059927315745196 -0.237069503955702 + 29 0.600053124896247 0.337075040710164 0.258988258188462 + 29 0.223512804389493 0.129087415433738 0.583062883927562 + 29 -0.508075558612407 0.196472472863351 -0.069764120548697 + 29 0.285025341417192 0.109200245618073 0.616500337092298 + 29 0.421468731340090 -0.280244183163421 -0.097067484452878 + 29 -0.522449811758520 0.522515005842465 -0.474734257440161 + 29 -0.600615623166122 -0.474251454101244 0.245360162673353 + 29 0.327683892099965 0.139232371477943 -0.137157502923040 + 29 -0.532575142087115 0.108287157176552 -0.436462613636188 + 29 -0.191665112730119 0.072871836594813 0.536496781103805 + 29 0.072584024185534 0.196216901927257 -0.488717270307665 + 29 -0.457843138914785 0.121420677919318 -0.082048448861997 + 29 0.130727977330385 0.210401154792300 -0.121494060386127 + 29 0.093669433413557 -0.288271063575501 0.009366394019781 + 29 -0.629923329054554 -0.579806906532047 -0.168835237957611 + 29 -0.260382752766566 0.344357119259438 0.627005561206700 + 29 0.266776797183854 -0.635172297783550 0.296448861903141 + 29 0.433154604188641 -0.215400079272616 0.013539533769362 + 29 -0.516006124939864 -0.308515101430740 -0.634160470870800 + 29 -0.381282168086434 0.204915411930871 -0.363119737128876 + 29 -0.677703348370212 0.203994415370594 0.625367228925769 + 29 0.316263814601053 0.048949096467983 0.084080896047211 + 29 0.565434767968390 0.543119666168659 0.086144582204205 + 29 -0.374218728072102 0.215486322802656 -0.652959168287141 + 29 0.481208787399738 -0.040686223442441 -0.456695788326046 + 29 0.251072905167706 -0.114415337262636 0.353019173975896 + 29 -0.044107949576628 0.523442957609053 0.038912732294660 + 29 -0.654580664720895 0.530778841728518 0.169468074196375 + 29 0.644204148626307 -0.404202640159519 -0.122455120096723 + 29 0.693225225123349 -0.545049630749550 -0.015708858105121 + 29 -0.234435895886425 0.278615121976809 0.256047796750212 + 29 0.211833584016686 0.717962485046522 0.605351073797185 + Velocity (bohr/fs) + 29 -0.000486373066006 -0.000282319128120 0.000017950181158 + 29 -0.002516780167192 0.001742206244711 -0.002152992799378 + 29 -0.001904917700529 -0.002850623785385 -0.001091149011962 + 29 0.001976294711534 0.000074925245570 0.001873373277875 + 29 -0.004361064651881 -0.000288679997076 -0.002804684761397 + 29 -0.000693508565864 -0.002335787359244 -0.000017465446201 + 29 0.001770377227892 -0.001863787911046 -0.002085626805644 + 29 0.000885638203624 -0.001023028851601 -0.002618994408964 + 29 -0.000750343603251 -0.003798943632680 0.002358813767059 + 29 -0.003590412451144 -0.003326850869940 0.003183613797064 + 29 0.000846024774968 0.000421535461234 0.004946251684097 + 29 0.001297626633027 0.002364947542881 0.001824574503788 + 29 0.000150628868224 0.000091407067096 0.000746057342815 + 29 -0.001139659585282 -0.000214722674732 0.004159072395798 + 29 0.004638836719338 0.000084421865190 -0.001808735183590 + 29 -0.002309833155385 -0.002540375158568 0.001663879289575 + 29 -0.001179324448032 0.002846669423502 -0.000909045741105 + 29 -0.001010966391628 -0.001376776679959 -0.000670791874884 + 29 0.001789188282997 0.000227859394198 0.003799346286322 + 29 -0.000834409771623 -0.001761203363806 0.002332160546262 + 29 -0.000507592900518 -0.001587034096644 0.002901414196231 + 29 0.003268167425022 -0.000644854802488 0.000337859140807 + 29 -0.002783019904828 -0.002779447861742 0.002817697273442 + 29 -0.000322391399651 0.003704073320802 -0.003514625467814 + 29 0.000750909011968 0.002817951344346 0.002434086545668 + 29 0.001605122553167 -0.001826984589120 -0.004187342548175 + 29 0.001592435945400 -0.000327924410074 -0.001854784211022 + 29 -0.001906099608156 -0.000394605955086 0.003254632136701 + 29 0.002373464580045 0.002108089739292 -0.000759985768720 + 29 0.002614993711787 0.001958304671947 -0.001145100713686 + 29 0.003105124389094 -0.001477913743613 -0.004237867428167 + 29 0.002183842011615 -0.002259665970478 -0.000672841944693 + 29 -0.001334287755290 -0.003785922597779 0.002820185343954 + 29 0.000389575900038 -0.001696411382789 0.002487494601075 + 29 0.001354723517818 -0.000957977980678 -0.004038814935418 + 29 -0.000348260952390 0.000762795576284 0.001383950457373 + 29 0.002808380354228 0.001169195886560 -0.000389955098533 + 29 -0.001621717945680 -0.002275333901365 0.001075123627779 + 29 0.000764271989311 0.001071047142934 0.003416386752051 + 29 0.000518362916308 -0.001284852219594 0.005933284918755 + 29 0.001421078677718 0.002264088089858 0.004191609850188 + 29 0.001557348893773 -0.000700057768428 0.002595467487936 + 29 -0.000736434834592 0.000127562377001 0.003138423605961 + 29 -0.000012522230822 0.002120019305852 0.002325470713202 + 29 0.001435509310332 -0.002860437487097 0.004269889958193 + 29 -0.000112799544690 0.000895121407578 -0.000070501482486 + 29 -0.001315791017734 -0.001448871443211 0.003284762141354 + 29 0.003476737752272 0.000091301747066 0.002343250010278 + 29 -0.001367009077821 0.000622796621308 -0.002985202721890 + 29 0.000911353559005 -0.002122474244359 0.000600732932702 + 29 -0.003222273258392 0.001813445518245 -0.002740643192369 + 29 -0.003401843140621 -0.000455741038992 -0.001212901239604 + 29 0.002410717677554 0.001860602593032 -0.001601570685163 + 29 -0.001970494464031 0.001776884880883 0.000445271237136 + 29 -0.002623485747152 -0.001946971407021 -0.001352435827217 + 29 0.002353524094489 0.003350779492687 0.001125869942375 + 29 0.002932969922856 -0.000494630393560 -0.000610205433869 + 29 0.003296501450282 -0.000098887299412 0.002878632146694 + 29 -0.003335934891572 -0.002324786135893 0.000429170304420 + 29 -0.001815550454756 0.001794884635899 -0.001991016879084 + 29 -0.001109112072485 0.002922593050810 0.002275036332517 + 29 0.000946396386858 -0.000992643444117 -0.003246615557429 + 29 0.000467199591775 0.001821105205845 0.001095825096037 + 29 0.000226566995760 0.002674407460654 -0.001716177628702 + 29 0.002097311750182 -0.000372161807877 -0.001851940092246 + 29 -0.000343547612643 0.001980005233776 0.002733557402924 + 29 -0.001152770670186 0.001907426871777 -0.001451491057259 + 29 -0.000709242257820 0.001429484958248 0.002522937248232 + 29 0.001628990438505 -0.001461443052395 -0.000862749280852 + 29 0.000756459806823 -0.002692002023247 -0.000545287794878 + 29 -0.000306527526677 0.001507696468536 0.002345789530182 + 29 -0.000458263739152 0.000097738582596 0.001081771473480 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661379696E+03 -0.1678635845E+04 0.1899903072E+02 + 29 0.1661784406E+03 -0.1678500323E+04 0.1900009509E+02 + 29 0.1661754221E+03 -0.1678447002E+04 0.1900020228E+02 + 29 0.1661935516E+03 -0.1678351191E+04 0.1900102117E+02 + 29 0.1662105953E+03 -0.1678342186E+04 0.1900054419E+02 + 29 0.1662071174E+03 -0.1678277907E+04 0.1900137502E+02 + 29 0.1661484137E+03 -0.1678602141E+04 0.1900051673E+02 + 29 0.1661505313E+03 -0.1678692565E+04 0.1899761530E+02 + 29 0.1661734490E+03 -0.1678503805E+04 0.1899937962E+02 + 29 0.1661428656E+03 -0.1678816785E+04 0.1899665873E+02 + 29 0.1662156996E+03 -0.1678242943E+04 0.1900179811E+02 + 29 0.1661653253E+03 -0.1678553458E+04 0.1899991216E+02 + 29 0.1661844716E+03 -0.1678343885E+04 0.1900080448E+02 + 29 0.1661804701E+03 -0.1678312127E+04 0.1900111094E+02 + 29 0.1661734857E+03 -0.1678482518E+04 0.1899937488E+02 + 29 0.1662294239E+03 -0.1678275485E+04 0.1900182724E+02 + 29 0.1661959972E+03 -0.1678400486E+04 0.1900053918E+02 + 29 0.1661268836E+03 -0.1678622705E+04 0.1900072018E+02 + 29 0.1661465309E+03 -0.1678647786E+04 0.1899834597E+02 + 29 0.1662016592E+03 -0.1678344545E+04 0.1899977232E+02 + 29 0.1661809905E+03 -0.1678382636E+04 0.1900001022E+02 + 29 0.1661775622E+03 -0.1678599647E+04 0.1899800798E+02 + 29 0.1661309343E+03 -0.1678777290E+04 0.1899813152E+02 + 29 0.1661542953E+03 -0.1678423142E+04 0.1900091587E+02 + 29 0.1661378863E+03 -0.1678810400E+04 0.1899631180E+02 + 29 0.1662033880E+03 -0.1678302455E+04 0.1900119083E+02 + 29 0.1662313180E+03 -0.1678202202E+04 0.1900162143E+02 + 29 0.1661648879E+03 -0.1678617658E+04 0.1899813392E+02 + 29 0.1661805646E+03 -0.1678247408E+04 0.1900252558E+02 + 29 0.1661303484E+03 -0.1678665105E+04 0.1899793863E+02 + 29 0.1662003660E+03 -0.1678322224E+04 0.1900053438E+02 + 29 0.1661375052E+03 -0.1678640793E+04 0.1899912215E+02 + 29 0.1661684734E+03 -0.1678487063E+04 0.1900064369E+02 + 29 0.1661657814E+03 -0.1678378700E+04 0.1900208333E+02 + 29 0.1661701680E+03 -0.1678423206E+04 0.1899956286E+02 + 29 0.1661859355E+03 -0.1678406513E+04 0.1899939788E+02 + 29 0.1662131471E+03 -0.1678440114E+04 0.1899898080E+02 + 29 0.1662607802E+03 -0.1678214881E+04 0.1900170489E+02 + 29 0.1661924404E+03 -0.1678345404E+04 0.1900009281E+02 + 29 0.1661599490E+03 -0.1678420750E+04 0.1900069355E+02 + 29 0.1661605840E+03 -0.1678524339E+04 0.1900110650E+02 + 29 0.1662034348E+03 -0.1678331345E+04 0.1900034495E+02 + 29 0.1661735162E+03 -0.1678473412E+04 0.1899901414E+02 + 29 0.1662071633E+03 -0.1678287862E+04 0.1900149679E+02 + 29 0.1661716532E+03 -0.1678495558E+04 0.1899928757E+02 + 29 0.1661977920E+03 -0.1678364658E+04 0.1900084238E+02 + 29 0.1661629990E+03 -0.1678475415E+04 0.1900013391E+02 + 29 0.1661472986E+03 -0.1678624524E+04 0.1899870264E+02 + 29 0.1662375340E+03 -0.1678112945E+04 0.1900142330E+02 + 29 0.1661781687E+03 -0.1678459435E+04 0.1899947931E+02 + 29 0.1661922848E+03 -0.1678429652E+04 0.1899844732E+02 + 29 0.1662074788E+03 -0.1678237223E+04 0.1900165525E+02 + 29 0.1661653072E+03 -0.1678373129E+04 0.1900011685E+02 + 29 0.1661186443E+03 -0.1678639000E+04 0.1899881234E+02 + 29 0.1661514407E+03 -0.1678490379E+04 0.1900001303E+02 + 29 0.1661897589E+03 -0.1678309142E+04 0.1900127457E+02 + 29 0.1662135576E+03 -0.1678210115E+04 0.1900127386E+02 + 29 0.1661456432E+03 -0.1678489200E+04 0.1899947129E+02 + 29 0.1661540474E+03 -0.1678676175E+04 0.1899881005E+02 + 29 0.1661338334E+03 -0.1678531018E+04 0.1900063818E+02 + 29 0.1661891628E+03 -0.1678427395E+04 0.1899962179E+02 + 29 0.1661553265E+03 -0.1678495901E+04 0.1899901152E+02 + 29 0.1661859613E+03 -0.1678354627E+04 0.1900169587E+02 + 29 0.1661939165E+03 -0.1678485034E+04 0.1899900734E+02 + 29 0.1661588395E+03 -0.1678519681E+04 0.1899957203E+02 + 29 0.1661975222E+03 -0.1678337963E+04 0.1899994198E+02 + 29 0.1661790502E+03 -0.1678246803E+04 0.1900244014E+02 + 29 0.1661804574E+03 -0.1678441445E+04 0.1899939320E+02 + 29 0.1661366651E+03 -0.1678734084E+04 0.1899795136E+02 + 29 0.1662027382E+03 -0.1678268119E+04 0.1900201753E+02 + 29 0.1661948465E+03 -0.1678448398E+04 0.1899899661E+02 + 29 0.1661773489E+03 -0.1678487622E+04 0.1899971834E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2900000000E+02, Etot,Ep,Ek (eV) = -0.3576800907E+06 -0.3576811035E+06 0.1012803098E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2900000000E+02 0.10882E+03 0.30000E+03 0.21669E+03 0.10000E+03 0.62839E+04 + TOTAL MOMENTUM + 0.66901E+00 -0.62609E+00 0.28420E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9935607484E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731857E+03 -0.715612E+00 -0.151065E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.715594E+00 0.731832E+03 -0.264567E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.151080E+00 -0.264567E+00 0.732276E+03 + Pressure Internal(Hartree/bohr^3) + -0.4662581211E-02 0.4559029435E-05 0.9624684935E-06 + 0.4559029435E-05 -0.4662425055E-02 0.1685529041E-05 + 0.9624684935E-06 0.1685529041E-05 -0.4665254605E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997915692220745 0.998869605206062 0.005255413070041 1 1 1 + 29 0.163959344808811 0.172482359354376 0.993763573272110 1 1 1 + 29 0.160919441298730 0.996042487133386 0.250097140021438 1 1 1 + 29 0.004788436965477 0.163155829983707 0.257160508636844 1 1 1 + 29 0.993978509432761 0.001474938025153 0.489495409835644 1 1 1 + 29 0.162984407689639 0.162680689326899 0.496934307152881 1 1 1 + 29 0.171368861848100 0.996987521338367 0.742047330391757 1 1 1 + 29 0.003092629668019 0.167582343775665 0.741290350585774 1 1 1 + 29 0.997802761702951 0.328211786443598 0.002667915093252 1 1 1 + 29 0.159755080224379 0.493870648441839 0.009256152332377 1 1 1 + 29 0.172302801531924 0.333879907791064 0.260746292281873 1 1 1 + 29 0.003302884255683 0.505141093827933 0.253516672872820 1 1 1 + 29 0.001000272628091 0.334542976093670 0.507525732918473 1 1 1 + 29 0.163776470044389 0.497443444172408 0.507863267565328 1 1 1 + 29 0.173496671664713 0.334242108672918 0.744708851180697 1 1 1 + 29 0.994329017980442 0.493509420456832 0.751066112455376 1 1 1 + 29 0.998671812806589 0.672683161351064 0.995462165710660 1 1 1 + 29 0.163290893050565 0.829059098984379 0.996767901872392 1 1 1 + 29 0.169636914450855 0.665974143117821 0.259320985107105 1 1 1 + 29 0.996598962621273 0.831707517173394 0.255462460554144 1 1 1 + 29 0.997559275026366 0.664303903891985 0.505797551132021 1 1 1 + 29 0.173393555037706 0.834195646661281 0.497802357220716 1 1 1 + 29 0.159888242364692 0.663533323384871 0.757744393521667 1 1 1 + 29 0.998419171428554 0.837645580779106 0.741414933136813 1 1 1 + 29 0.336032168667235 0.006480933542762 0.004650547026787 1 1 1 + 29 0.505128844083179 0.161956377047810 0.988660002071811 1 1 1 + 29 0.504744630865583 0.994694427756161 0.242868363167572 1 1 1 + 29 0.327854112154083 0.169058322651216 0.256837812893715 1 1 1 + 29 0.335936433945145 0.000632362030240 0.500509498586983 1 1 1 + 29 0.506374989129616 0.170421712524095 0.495874259640676 1 1 1 + 29 0.505514191371344 0.996272834531782 0.740481544965478 1 1 1 + 29 0.335549981512623 0.161001326111759 0.752460010226960 1 1 1 + 29 0.328648407733821 0.325879824947019 0.009222819882787 1 1 1 + 29 0.501042600738508 0.496971277089382 0.006311891818839 1 1 1 + 29 0.503323533070301 0.332300002938416 0.239725043248508 1 1 1 + 29 0.332335033468936 0.501232801025992 0.255602588459102 1 1 1 + 29 0.336984738045831 0.338447852959269 0.495455531414051 1 1 1 + 29 0.495627451658786 0.493365722798599 0.506961799601674 1 1 1 + 29 0.503691260299107 0.337405821256513 0.752938069975805 1 1 1 + 29 0.337473581728353 0.498120939710988 0.758669499472349 1 1 1 + 29 0.338487228222243 0.671330080035401 0.009880472562400 1 1 1 + 29 0.503156911719480 0.833203238386543 0.009664658181771 1 1 1 + 29 0.496169199087703 0.667982248469428 0.255181916166163 1 1 1 + 29 0.335097205978458 0.836420727748180 0.259398997292317 1 1 1 + 29 0.337432334876065 0.661740618759216 0.506974452695539 1 1 1 + 29 0.496821596653725 0.837396046839725 0.495685353105423 1 1 1 + 29 0.494951567581578 0.662076472467029 0.758268943720491 1 1 1 + 29 0.339352118810661 0.834358646724204 0.753051629228974 1 1 1 + 29 0.662045819375715 0.001320307987548 0.990910475217179 1 1 1 + 29 0.833290401562569 0.164595367058500 0.005623068736540 1 1 1 + 29 0.830050185914021 0.003360680067030 0.241068401627218 1 1 1 + 29 0.660146473741202 0.166823928475951 0.246827911463818 1 1 1 + 29 0.670176526157539 0.003425625055166 0.496085481064569 1 1 1 + 29 0.831590420433326 0.167185182291393 0.500829330678010 1 1 1 + 29 0.826604047966997 0.994362108716949 0.746061131280244 1 1 1 + 29 0.668009814407838 0.172557166710789 0.757083337229144 1 1 1 + 29 0.671674587292389 0.329199104593782 0.001559672721381 1 1 1 + 29 0.839764154713500 0.498610585264672 0.005583102360015 1 1 1 + 29 0.826298065077623 0.328777209047332 0.245320382256335 1 1 1 + 29 0.662458971088386 0.503253706087296 0.243419133909004 1 1 1 + 29 0.661467931739151 0.338032933828469 0.509370389083844 1 1 1 + 29 0.836212102973830 0.499087986598634 0.494960567716320 1 1 1 + 29 0.837096084761884 0.338539936567245 0.752683807553773 1 1 1 + 29 0.664788330424040 0.504466602712947 0.741346364178192 1 1 1 + 29 0.671852261717663 0.665952665154679 0.992810236678882 1 1 1 + 29 0.834293553544353 0.835102967984387 0.007696605641462 1 1 1 + 29 0.831727765461755 0.671797618443374 0.247791435248350 1 1 1 + 29 0.662173759293094 0.837979160234699 0.255959124559710 1 1 1 + 29 0.672419423577193 0.662560655416243 0.497291131536391 1 1 1 + 29 0.838037972774922 0.826962551789893 0.499031781500728 1 1 1 + 29 0.831751279444749 0.670079329614346 0.756230761434282 1 1 1 + 29 0.667385444035429 0.837408855446643 0.757081265985059 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002084307779256 -0.001130394793938 0.005255413070041 1 1 1 + 29 0.163959344808811 0.172482359354376 -0.006236426727891 1 1 1 + 29 0.160919441298730 -0.003957512866614 0.250097140021438 1 1 1 + 29 0.004788436965477 0.163155829983707 0.257160508636844 1 1 1 + 29 -0.006021490567240 0.001474938025153 0.489495409835644 1 1 1 + 29 0.162984407689638 0.162680689326899 0.496934307152881 1 1 1 + 29 0.171368861848100 -0.003012478661632 0.742047330391758 1 1 1 + 29 0.003092629668019 0.167582343775665 0.741290350585774 1 1 1 + 29 -0.002197238297049 0.328211786443598 0.002667915093253 1 1 1 + 29 0.159755080224379 0.493870648441839 0.009256152332377 1 1 1 + 29 0.172302801531923 0.333879907791064 0.260746292281873 1 1 1 + 29 0.003302884255684 0.505141093827934 0.253516672872820 1 1 1 + 29 0.001000272628091 0.334542976093670 0.507525732918473 1 1 1 + 29 0.163776470044389 0.497443444172409 0.507863267565328 1 1 1 + 29 0.173496671664714 0.334242108672919 0.744708851180697 1 1 1 + 29 -0.005670982019558 0.493509420456832 0.751066112455376 1 1 1 + 29 -0.001328187193411 0.672683161351064 -0.004537834289340 1 1 1 + 29 0.163290893050566 0.829059098984379 -0.003232098127609 1 1 1 + 29 0.169636914450855 0.665974143117822 0.259320985107105 1 1 1 + 29 -0.003401037378728 0.831707517173394 0.255462460554144 1 1 1 + 29 -0.002440724973633 0.664303903891985 0.505797551132021 1 1 1 + 29 0.173393555037706 0.834195646661281 0.497802357220716 1 1 1 + 29 0.159888242364692 0.663533323384871 0.757744393521667 1 1 1 + 29 -0.001580828571446 0.837645580779106 0.741414933136813 1 1 1 + 29 0.336032168667235 0.006480933542762 0.004650547026787 1 1 1 + 29 0.505128844083180 0.161956377047809 -0.011339997928189 1 1 1 + 29 0.504744630865583 -0.005305572243839 0.242868363167572 1 1 1 + 29 0.327854112154084 0.169058322651216 0.256837812893715 1 1 1 + 29 0.335936433945145 0.000632362030241 0.500509498586983 1 1 1 + 29 0.506374989129615 0.170421712524094 0.495874259640676 1 1 1 + 29 0.505514191371344 -0.003727165468219 0.740481544965478 1 1 1 + 29 0.335549981512623 0.161001326111759 0.752460010226961 1 1 1 + 29 0.328648407733821 0.325879824947018 0.009222819882787 1 1 1 + 29 0.501042600738509 0.496971277089382 0.006311891818840 1 1 1 + 29 0.503323533070302 0.332300002938417 0.239725043248509 1 1 1 + 29 0.332335033468936 0.501232801025992 0.255602588459102 1 1 1 + 29 0.336984738045831 0.338447852959269 0.495455531414051 1 1 1 + 29 0.495627451658787 0.493365722798599 0.506961799601674 1 1 1 + 29 0.503691260299107 0.337405821256512 0.752938069975805 1 1 1 + 29 0.337473581728353 0.498120939710988 0.758669499472348 1 1 1 + 29 0.338487228222243 0.671330080035401 0.009880472562400 1 1 1 + 29 0.503156911719479 0.833203238386542 0.009664658181772 1 1 1 + 29 0.496169199087703 0.667982248469428 0.255181916166163 1 1 1 + 29 0.335097205978457 0.836420727748180 0.259398997292316 1 1 1 + 29 0.337432334876065 0.661740618759215 0.506974452695540 1 1 1 + 29 0.496821596653725 0.837396046839726 0.495685353105422 1 1 1 + 29 0.494951567581579 0.662076472467030 0.758268943720490 1 1 1 + 29 0.339352118810660 0.834358646724204 0.753051629228974 1 1 1 + 29 0.662045819375714 0.001320307987548 -0.009089524782820 1 1 1 + 29 0.833290401562568 0.164595367058499 0.005623068736540 1 1 1 + 29 0.830050185914021 0.003360680067030 0.241068401627218 1 1 1 + 29 0.660146473741201 0.166823928475951 0.246827911463818 1 1 1 + 29 0.670176526157540 0.003425625055166 0.496085481064570 1 1 1 + 29 0.831590420433326 0.167185182291393 0.500829330678010 1 1 1 + 29 0.826604047966997 -0.005637891283051 0.746061131280244 1 1 1 + 29 0.668009814407838 0.172557166710789 0.757083337229144 1 1 1 + 29 0.671674587292389 0.329199104593782 0.001559672721381 1 1 1 + 29 0.839764154713500 0.498610585264672 0.005583102360015 1 1 1 + 29 0.826298065077623 0.328777209047332 0.245320382256335 1 1 1 + 29 0.662458971088386 0.503253706087296 0.243419133909005 1 1 1 + 29 0.661467931739151 0.338032933828469 0.509370389083845 1 1 1 + 29 0.836212102973830 0.499087986598634 0.494960567716321 1 1 1 + 29 0.837096084761884 0.338539936567246 0.752683807553774 1 1 1 + 29 0.664788330424040 0.504466602712948 0.741346364178192 1 1 1 + 29 0.671852261717662 0.665952665154679 -0.007189763321118 1 1 1 + 29 0.834293553544353 0.835102967984386 0.007696605641462 1 1 1 + 29 0.831727765461754 0.671797618443375 0.247791435248350 1 1 1 + 29 0.662173759293094 0.837979160234699 0.255959124559710 1 1 1 + 29 0.672419423577193 0.662560655416243 0.497291131536391 1 1 1 + 29 0.838037972774921 0.826962551789893 0.499031781500728 1 1 1 + 29 0.831751279444748 0.670079329614346 0.756230761434282 1 1 1 + 29 0.667385444035429 0.837408855446642 0.757081265985059 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.263891200951886 -0.123752387295555 0.588324015719378 + 29 0.020279022982802 0.683212442329823 -0.283674449765573 + 29 -0.609888217352464 -0.099378049163986 0.214286656836842 + 29 0.454979934613610 -0.612358271472678 0.463029624320836 + 29 -0.127083727979968 0.302560764150549 -0.627817569437284 + 29 -0.491461834516796 -0.180166190519900 -0.374415681427117 + 29 0.428809042871993 -0.141543002123513 -0.509835578108984 + 29 0.361388716871291 0.360440711617319 -0.472029743683843 + 29 -0.193500181383621 -0.122352760195963 -0.172061128459451 + 29 -0.458477141143901 -0.354292172370342 0.408268459301948 + 29 0.807960065093512 0.004768166014790 0.223869876779143 + 29 0.290561225474943 0.382380688680354 0.014268650522082 + 29 0.135103286725947 0.201456291850400 0.696483069186977 + 29 -0.295093853856620 -0.411726449950607 0.050376444581642 + 29 0.254425834323069 0.179096980194563 -0.258519106701709 + 29 -0.536194458632041 -0.611594705367389 -0.233078235030175 + 29 0.025835903677983 0.459295911076683 -0.354303343374268 + 29 -0.371604510813093 -0.465961197111053 -0.230324521759056 + 29 0.146899454805871 -0.163425483639616 0.293449114101996 + 29 -0.439598943725211 0.077006823302128 0.169125274414275 + 29 -0.313278876839810 -0.081057250430633 0.057139320117581 + 29 0.484599577862039 0.281596396361486 -0.364273850871618 + 29 -0.608352237221699 0.037889933893976 0.304172107793373 + 29 -0.223871925173820 0.010686846145627 -0.306398034540695 + 29 0.321497030154565 0.546286544447400 0.048319156668291 + 29 0.555009324208741 -0.459004293591772 -0.437316044700427 + 29 0.494884110446694 -0.866874560783619 -0.470497877495466 + 29 -0.539997914524123 0.491214599156423 0.123705982557292 + 29 -0.037034103473165 -0.297941046318545 0.206013726633691 + 29 0.562247298804880 0.236957745639385 -0.275365328294007 + 29 0.312203621933773 -0.384135307473226 -0.245127641951544 + 29 -0.054007871114228 -0.516552908495345 0.412404264789834 + 29 -0.526325064215488 -0.512822072648244 0.470654616369384 + 29 0.111172250468832 -0.222330189412975 0.226428605358708 + 29 0.304405735745395 0.026791250378847 -0.397491521572121 + 29 -0.091195378597625 0.071464454398647 0.374214129746811 + 29 0.040686550938368 0.649609407077684 -0.461424004565362 + 29 -0.437264185191442 -0.706826690514066 0.563659664224518 + 29 0.472636344012632 0.489362252025691 -0.363663027578315 + 29 0.616496231461288 -0.063331470277138 -0.229119309852634 + 29 0.604944501528300 0.343422382567943 0.264760947323483 + 29 0.224671642203965 0.128630805177647 0.587765037469501 + 29 -0.508810273186052 0.195295917852779 -0.066665206126486 + 29 0.280802129546834 0.114923536761009 0.623289599642624 + 29 0.426078675992156 -0.288795435215002 -0.094401176313241 + 29 -0.523074987175191 0.526481683074141 -0.474289878913171 + 29 -0.605477062810074 -0.474073640950887 0.247862029347968 + 29 0.335216380863870 0.135324898147693 -0.134089124723990 + 29 -0.536744827690094 0.111223729278947 -0.442746369005188 + 29 -0.190023739733679 0.067259685305219 0.540953295442272 + 29 0.060219828882783 0.198169306287885 -0.498138145727360 + 29 -0.469936191512241 0.118792334731385 -0.078635208754940 + 29 0.138814620809230 0.215231506474943 -0.125299885980979 + 29 0.087376333501592 -0.288262557223037 0.011404316077697 + 29 -0.638159407129033 -0.586748801647911 -0.171466516705716 + 29 -0.256676266808818 0.354221221442085 0.636615368984532 + 29 0.272541161041696 -0.641260521358629 0.293414664615549 + 29 0.441037777040305 -0.213846769072997 0.013551369867742 + 29 -0.522189467817445 -0.313224494358037 -0.634614697577913 + 29 -0.390142706092661 0.211142431397843 -0.369597924460232 + 29 -0.679890950981040 0.210519843550855 0.633410540020540 + 29 0.320263322427144 0.047296616953876 0.075967192521406 + 29 0.566467638122037 0.550134792061554 0.089239246943377 + 29 -0.374865254010881 0.221852958225413 -0.659246432841648 + 29 0.488198091216988 -0.041226408406171 -0.464521069036429 + 29 0.253560618772476 -0.112714030189573 0.364070035249952 + 29 -0.047234382062507 0.532034783898934 0.034302240022640 + 29 -0.658956186778674 0.536472622227059 0.176390910972093 + 29 0.647532705305191 -0.408727771481409 -0.124462158753429 + 29 0.702538395854761 -0.550197177547715 -0.019013312741855 + 29 -0.239617301819031 0.280639623731510 0.265032178003529 + 29 0.211495875526949 0.724914351789645 0.611233642738429 + Velocity (bohr/fs) + 29 -0.000453915637802 -0.000272071409102 -0.000157328254850 + 29 -0.002765702115894 0.001705242693268 -0.002274987329667 + 29 -0.001904678489328 -0.003095077557220 -0.001261075069592 + 29 0.002030414396341 0.000266712967730 0.001914630300062 + 29 -0.004741809632075 -0.000407709859336 -0.002885218786156 + 29 -0.000612261632625 -0.002505433648554 0.000092720139700 + 29 0.001811041352891 -0.002000531104311 -0.002133436332007 + 29 0.000862578057770 -0.001229833039923 -0.002729011895983 + 29 -0.000763492051998 -0.004127849515698 0.002637385072486 + 29 -0.003798065140390 -0.003539987063768 0.003367004840757 + 29 0.000684521949572 0.000460786950317 0.005354495994934 + 29 0.001334787760769 0.002477173764146 0.001995345984845 + 29 0.000124451415880 0.000039851554529 0.000608021629791 + 29 -0.001161326208167 -0.000111792382651 0.004543707230699 + 29 0.005009048257260 0.000039769313368 -0.001905392440717 + 29 -0.002371435356805 -0.002600799960671 0.001893491605394 + 29 -0.001300250197285 0.002982290639327 -0.000890340821988 + 29 -0.000996507658994 -0.001369248992619 -0.000665951458244 + 29 0.001917190605251 0.000299069645797 0.004076298007655 + 29 -0.000782971966345 -0.001953761767716 0.002505863920744 + 29 -0.000461971747326 -0.001715443740410 0.003162721606174 + 29 0.003436329424874 -0.000791485684097 0.000478758706342 + 29 -0.002867908715818 -0.003057864083796 0.002996528415355 + 29 -0.000286363862789 0.004057631942868 -0.003761255115960 + 29 0.000726780575847 0.002924902122061 0.002654013133731 + 29 0.001592565871541 -0.001865205363136 -0.004458644525216 + 29 0.001596981301091 -0.000099279747920 -0.001892383221977 + 29 -0.001926745586743 -0.000580342584945 0.003530651831458 + 29 0.002612780183020 0.002401286801498 -0.000895077968529 + 29 0.002697380024554 0.002075023822757 -0.001173104015826 + 29 0.003309500093068 -0.001505506124643 -0.004571971958319 + 29 0.002410262343018 -0.002321612672328 -0.000861612580751 + 29 -0.001303999907660 -0.003995735338554 0.002949487762680 + 29 0.000393906246241 -0.001793774187810 0.002658645323035 + 29 0.001393615006053 -0.001057995625591 -0.004308637355820 + 29 -0.000354008946528 0.000815164137149 0.001404681177822 + 29 0.003065869253382 0.001086438548994 -0.000289191029442 + 29 -0.001646626600660 -0.002282324856531 0.001008414404376 + 29 0.000695646821722 0.001026891944436 0.003854396388192 + 29 0.000383067782578 -0.001389513703016 0.006572259184920 + 29 0.001376171542211 0.002378863261561 0.004514762668615 + 29 0.001639287750174 -0.000805925422313 0.002668298553791 + 29 -0.000654164633137 0.000080894138263 0.003459848455326 + 29 -0.000098790142375 0.002289592913721 0.002362046488117 + 29 0.001445725345141 -0.003049147703666 0.004708075147177 + 29 0.000033570791981 0.000823238576924 0.000065416375890 + 29 -0.001260624207479 -0.001445217592225 0.003525555347437 + 29 0.003710428057620 0.000058778497682 0.002608701770034 + 29 -0.001337315681394 0.000649509157459 -0.003139244216898 + 29 0.001056118289712 -0.002347045871813 0.000496346243002 + 29 -0.003551192602502 0.001928027168219 -0.002855052466177 + 29 -0.003588530228764 -0.000535551706117 -0.001305037515088 + 29 0.002601335287544 0.001975008056415 -0.001718026874762 + 29 -0.002186645285189 0.002033930485444 0.000484841405173 + 29 -0.002684381798637 -0.001958266582263 -0.001430946730625 + 29 0.002656916709269 0.003567028957627 0.001043844514480 + 29 0.003133102986378 -0.000350155194181 -0.000757393171477 + 29 0.003481144650901 -0.000043835115202 0.003150564185843 + 29 -0.003499702527214 -0.002454214803339 0.000661068789747 + 29 -0.001873649420602 0.001904428514546 -0.002071758962698 + 29 -0.001011351805955 0.003140494331980 0.002303921773152 + 29 0.000941441065325 -0.001102288385862 -0.003581964790791 + 29 0.000341823210372 0.001831352466371 0.001174525999050 + 29 0.000360908677244 0.002865081018345 -0.001683446959085 + 29 0.002152661268467 -0.000395530041558 -0.001891008186867 + 29 -0.000452354448749 0.002203996224344 0.002887844306145 + 29 -0.001249566461152 0.001931630106833 -0.001601668101718 + 29 -0.000579765897891 0.001406092767513 0.002712841026261 + 29 0.001590977509780 -0.001479349995748 -0.000908348303029 + 29 0.000619148608385 -0.002785451843931 -0.000592350126959 + 29 -0.000264647760480 0.001568176161486 0.002492365319824 + 29 -0.000565846260312 -0.000109814254543 0.001002589347205 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661379205E+03 -0.1678636266E+04 0.1899899628E+02 + 29 0.1661792589E+03 -0.1678503588E+04 0.1900008630E+02 + 29 0.1661755285E+03 -0.1678444098E+04 0.1900018616E+02 + 29 0.1661942129E+03 -0.1678352916E+04 0.1900107323E+02 + 29 0.1662114117E+03 -0.1678349143E+04 0.1900059793E+02 + 29 0.1662085083E+03 -0.1678276958E+04 0.1900145484E+02 + 29 0.1661486233E+03 -0.1678603987E+04 0.1900054898E+02 + 29 0.1661510082E+03 -0.1678700365E+04 0.1899756730E+02 + 29 0.1661742214E+03 -0.1678504235E+04 0.1899935980E+02 + 29 0.1661434654E+03 -0.1678828630E+04 0.1899659301E+02 + 29 0.1662164487E+03 -0.1678239538E+04 0.1900180442E+02 + 29 0.1661666185E+03 -0.1678551982E+04 0.1899992136E+02 + 29 0.1661847649E+03 -0.1678343303E+04 0.1900083513E+02 + 29 0.1661813877E+03 -0.1678308832E+04 0.1900115021E+02 + 29 0.1661740574E+03 -0.1678477728E+04 0.1899930002E+02 + 29 0.1662307695E+03 -0.1678275995E+04 0.1900187776E+02 + 29 0.1661972764E+03 -0.1678403134E+04 0.1900058061E+02 + 29 0.1661267364E+03 -0.1678620637E+04 0.1900073321E+02 + 29 0.1661467671E+03 -0.1678648212E+04 0.1899830378E+02 + 29 0.1662023956E+03 -0.1678343232E+04 0.1899975587E+02 + 29 0.1661816853E+03 -0.1678381151E+04 0.1900001140E+02 + 29 0.1661785482E+03 -0.1678602384E+04 0.1899797422E+02 + 29 0.1661315906E+03 -0.1678786047E+04 0.1899813106E+02 + 29 0.1661543694E+03 -0.1678424093E+04 0.1900093097E+02 + 29 0.1661382361E+03 -0.1678819122E+04 0.1899623151E+02 + 29 0.1662049022E+03 -0.1678296242E+04 0.1900121245E+02 + 29 0.1662328105E+03 -0.1678198099E+04 0.1900161813E+02 + 29 0.1661661037E+03 -0.1678621625E+04 0.1899812439E+02 + 29 0.1661811286E+03 -0.1678237700E+04 0.1900258988E+02 + 29 0.1661306269E+03 -0.1678666284E+04 0.1899788593E+02 + 29 0.1662015900E+03 -0.1678315326E+04 0.1900051726E+02 + 29 0.1661375239E+03 -0.1678642802E+04 0.1899914181E+02 + 29 0.1661687943E+03 -0.1678490418E+04 0.1900065425E+02 + 29 0.1661671892E+03 -0.1678374359E+04 0.1900215646E+02 + 29 0.1661708236E+03 -0.1678419140E+04 0.1899950385E+02 + 29 0.1661861530E+03 -0.1678403310E+04 0.1899936521E+02 + 29 0.1662148464E+03 -0.1678439174E+04 0.1899894449E+02 + 29 0.1662624861E+03 -0.1678219924E+04 0.1900174738E+02 + 29 0.1661925910E+03 -0.1678340537E+04 0.1900002592E+02 + 29 0.1661601889E+03 -0.1678417397E+04 0.1900066930E+02 + 29 0.1661612561E+03 -0.1678524112E+04 0.1900112333E+02 + 29 0.1662040284E+03 -0.1678330959E+04 0.1900033230E+02 + 29 0.1661738155E+03 -0.1678467657E+04 0.1899896874E+02 + 29 0.1662084187E+03 -0.1678287299E+04 0.1900153297E+02 + 29 0.1661721771E+03 -0.1678503374E+04 0.1899931322E+02 + 29 0.1661986925E+03 -0.1678360817E+04 0.1900082689E+02 + 29 0.1661636967E+03 -0.1678474202E+04 0.1900014502E+02 + 29 0.1661469656E+03 -0.1678624471E+04 0.1899862341E+02 + 29 0.1662390200E+03 -0.1678104775E+04 0.1900143786E+02 + 29 0.1661791069E+03 -0.1678456769E+04 0.1899947712E+02 + 29 0.1661937355E+03 -0.1678434849E+04 0.1899848471E+02 + 29 0.1662089451E+03 -0.1678230702E+04 0.1900168604E+02 + 29 0.1661665602E+03 -0.1678372306E+04 0.1900013203E+02 + 29 0.1661184420E+03 -0.1678636439E+04 0.1899881460E+02 + 29 0.1661521730E+03 -0.1678488703E+04 0.1900000789E+02 + 29 0.1661909495E+03 -0.1678304234E+04 0.1900130910E+02 + 29 0.1662148361E+03 -0.1678203545E+04 0.1900126378E+02 + 29 0.1661457131E+03 -0.1678492558E+04 0.1899949860E+02 + 29 0.1661546916E+03 -0.1678675892E+04 0.1899876710E+02 + 29 0.1661341072E+03 -0.1678526468E+04 0.1900064676E+02 + 29 0.1661901171E+03 -0.1678432273E+04 0.1899964521E+02 + 29 0.1661553335E+03 -0.1678495385E+04 0.1899897977E+02 + 29 0.1661865014E+03 -0.1678347067E+04 0.1900172817E+02 + 29 0.1661948405E+03 -0.1678487609E+04 0.1899898208E+02 + 29 0.1661599769E+03 -0.1678518632E+04 0.1899958392E+02 + 29 0.1661984377E+03 -0.1678337147E+04 0.1899993802E+02 + 29 0.1661799762E+03 -0.1678238325E+04 0.1900249549E+02 + 29 0.1661813261E+03 -0.1678440849E+04 0.1899940694E+02 + 29 0.1661372281E+03 -0.1678734230E+04 0.1899793058E+02 + 29 0.1662041591E+03 -0.1678260503E+04 0.1900206676E+02 + 29 0.1661956204E+03 -0.1678443305E+04 0.1899894875E+02 + 29 0.1661782412E+03 -0.1678483844E+04 0.1899969572E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3000000000E+02, Etot,Ep,Ek (eV) = -0.3576798715E+06 -0.3576810466E+06 0.1175041485E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3000000000E+02 0.12626E+03 0.30000E+03 0.21367E+03 0.10000E+03 0.64102E+04 + TOTAL MOMENTUM + 0.73887E+00 -0.69161E+00 0.31401E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1065009543E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731719E+03 -0.742003E+00 -0.147554E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.742026E+00 0.731682E+03 -0.273167E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.147561E+00 -0.273158E+00 0.732164E+03 + Pressure Internal(Hartree/bohr^3) + -0.4661705975E-02 0.4727296368E-05 0.9400751565E-06 + 0.4727296368E-05 -0.4661468574E-02 0.1740287871E-05 + 0.9400751565E-06 0.1740287871E-05 -0.4664541026E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997894327610739 0.998856558986515 0.005237179832823 1 1 1 + 29 0.163817792665988 0.172564774075923 0.993592066556095 1 1 1 + 29 0.160826317018821 0.995884930195518 0.249998175614479 1 1 1 + 29 0.004889072647446 0.163173746273606 0.257302497714861 1 1 1 + 29 0.993736948647025 0.001451977469794 0.489280708774048 1 1 1 + 29 0.162956537140746 0.162553845458530 0.496945343034364 1 1 1 + 29 0.171458463865912 0.996886223247434 0.741889050605669 1 1 1 + 29 0.003134207872787 0.167516943564603 0.741085996816728 1 1 1 + 29 0.997765076539219 0.328001584395884 0.002871993039131 1 1 1 + 29 0.159564088947148 0.493692124644603 0.009510105357912 1 1 1 + 29 0.172332155017582 0.333903434520679 0.261154608934575 1 1 1 + 29 0.003369101509118 0.505265079663463 0.253669556453587 1 1 1 + 29 0.001005691711342 0.334543605899150 0.507565064477603 1 1 1 + 29 0.163719153559875 0.497440605428520 0.508211219333933 1 1 1 + 29 0.173751006484138 0.334242890523506 0.744565426877149 1 1 1 + 29 0.994211513425615 0.493380715390917 0.751213777053690 1 1 1 + 29 0.998605150430942 0.672832436332512 0.995397594866668 1 1 1 + 29 0.163242538410814 0.828992345447491 0.996719241007626 1 1 1 + 29 0.169733913907969 0.665990576598446 0.259630540964450 1 1 1 + 29 0.996562001222651 0.831607083142259 0.255652875089717 1 1 1 + 29 0.997537843635458 0.664216759643136 0.506039517257635 1 1 1 + 29 0.173565868209861 0.834153210138807 0.497842894038139 1 1 1 + 29 0.159745857361478 0.663376709924493 0.757971024002013 1 1 1 + 29 0.998406094085225 0.837852972937805 0.741129675241258 1 1 1 + 29 0.336067082311649 0.006626666344531 0.004853590188653 1 1 1 + 29 0.505206393537444 0.161864216631344 0.988322630175865 1 1 1 + 29 0.504822826244569 0.994695409424398 0.242728158614033 1 1 1 + 29 0.327759371179306 0.169025217039298 0.257107299677921 1 1 1 + 29 0.336070284271991 0.000757221949708 0.500438691062395 1 1 1 + 29 0.506508977183827 0.170526152657891 0.495787174815749 1 1 1 + 29 0.505681224483896 0.996198542352611 0.740133466856597 1 1 1 + 29 0.335673595711526 0.160886231734257 0.752389605901414 1 1 1 + 29 0.328585412215978 0.325679106557006 0.009444097472485 1 1 1 + 29 0.501061964288654 0.496881115038171 0.006513423264833 1 1 1 + 29 0.503392661415070 0.332245720370006 0.239398758709720 1 1 1 + 29 0.332317570267624 0.501273980988237 0.255706397950074 1 1 1 + 29 0.337141211706937 0.338498863029684 0.495438188641756 1 1 1 + 29 0.495546315257820 0.493253966868943 0.507033231585929 1 1 1 + 29 0.503723525890405 0.337454906537562 0.753237495070560 1 1 1 + 29 0.337488859830562 0.498050336404173 0.759175960857143 1 1 1 + 29 0.338553364473887 0.671449311498328 0.010223957201736 1 1 1 + 29 0.503239158512205 0.833161132505480 0.009863142375947 1 1 1 + 29 0.496139307270564 0.667985019832998 0.255447968194380 1 1 1 + 29 0.335090192549745 0.836536991598553 0.259573621094721 1 1 1 + 29 0.337503277355914 0.661586733892158 0.507336528259102 1 1 1 + 29 0.496826968452870 0.837434459922191 0.495695341826520 1 1 1 + 29 0.494891342990154 0.662005891344350 0.758536738199048 1 1 1 + 29 0.339539490565284 0.834360706400573 0.753253109276942 1 1 1 + 29 0.661981193236199 0.001352740162280 0.990674351707604 1 1 1 + 29 0.833345728834955 0.164474892514027 0.005655465643769 1 1 1 + 29 0.829868192507520 0.003457875316798 0.240854654845039 1 1 1 + 29 0.659966276067630 0.166795715563557 0.246728645825637 1 1 1 + 29 0.670308562450258 0.003525103206002 0.495955030338586 1 1 1 + 29 0.831478006597495 0.167291191636996 0.500866396068340 1 1 1 + 29 0.826471254997235 0.994266082774702 0.745953182107137 1 1 1 + 29 0.668147456327727 0.172737073656664 0.757156721789743 1 1 1 + 29 0.671832878382723 0.329185682369616 0.001498508782773 1 1 1 + 29 0.839939063705629 0.498609838366062 0.005824592970083 1 1 1 + 29 0.826122774320473 0.328653913830665 0.245377735124935 1 1 1 + 29 0.662365897712294 0.503349604079139 0.243264114469990 1 1 1 + 29 0.661420972467908 0.338192036252445 0.509540448918794 1 1 1 + 29 0.836258000836677 0.499031296045632 0.494685052464961 1 1 1 + 29 0.837109603634946 0.338629729251023 0.752772952451680 1 1 1 + 29 0.664809403307809 0.504611544048699 0.741224162503757 1 1 1 + 29 0.671958915752502 0.665932729788183 0.992670074933520 1 1 1 + 29 0.834268652729925 0.835216446037729 0.007914272726230 1 1 1 + 29 0.831664205172731 0.671892664811314 0.247668235679503 1 1 1 + 29 0.662148720726797 0.838047304850852 0.256165337053495 1 1 1 + 29 0.672496245251722 0.662487872456398 0.497222770362753 1 1 1 + 29 0.838064720421585 0.826823976412993 0.498986550483416 1 1 1 + 29 0.831739422477333 0.670157549357123 0.756419135377121 1 1 1 + 29 0.667355034335859 0.837398174834391 0.757151752535548 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002105672389262 -0.001143441013485 0.005237179832824 1 1 1 + 29 0.163817792665988 0.172564774075923 -0.006407933443906 1 1 1 + 29 0.160826317018821 -0.004115069804483 0.249998175614479 1 1 1 + 29 0.004889072647445 0.163173746273605 0.257302497714861 1 1 1 + 29 -0.006263051352976 0.001451977469794 0.489280708774048 1 1 1 + 29 0.162956537140746 0.162553845458530 0.496945343034364 1 1 1 + 29 0.171458463865912 -0.003113776752565 0.741889050605670 1 1 1 + 29 0.003134207872786 0.167516943564602 0.741085996816728 1 1 1 + 29 -0.002234923460781 0.328001584395884 0.002871993039132 1 1 1 + 29 0.159564088947148 0.493692124644603 0.009510105357912 1 1 1 + 29 0.172332155017581 0.333903434520679 0.261154608934575 1 1 1 + 29 0.003369101509118 0.505265079663464 0.253669556453586 1 1 1 + 29 0.001005691711342 0.334543605899150 0.507565064477603 1 1 1 + 29 0.163719153559875 0.497440605428521 0.508211219333933 1 1 1 + 29 0.173751006484138 0.334242890523506 0.744565426877149 1 1 1 + 29 -0.005788486574384 0.493380715390917 0.751213777053690 1 1 1 + 29 -0.001394849569058 0.672832436332512 -0.004602405133331 1 1 1 + 29 0.163242538410814 0.828992345447491 -0.003280758992374 1 1 1 + 29 0.169733913907969 0.665990576598446 0.259630540964451 1 1 1 + 29 -0.003437998777349 0.831607083142259 0.255652875089717 1 1 1 + 29 -0.002462156364542 0.664216759643137 0.506039517257635 1 1 1 + 29 0.173565868209861 0.834153210138808 0.497842894038139 1 1 1 + 29 0.159745857361477 0.663376709924493 0.757971024002013 1 1 1 + 29 -0.001593905914775 0.837852972937805 0.741129675241258 1 1 1 + 29 0.336067082311649 0.006626666344531 0.004853590188653 1 1 1 + 29 0.505206393537444 0.161864216631343 -0.011677369824135 1 1 1 + 29 0.504822826244569 -0.005304590575602 0.242728158614033 1 1 1 + 29 0.327759371179307 0.169025217039297 0.257107299677921 1 1 1 + 29 0.336070284271991 0.000757221949708 0.500438691062395 1 1 1 + 29 0.506508977183827 0.170526152657890 0.495787174815750 1 1 1 + 29 0.505681224483897 -0.003801457647390 0.740133466856597 1 1 1 + 29 0.335673595711526 0.160886231734258 0.752389605901415 1 1 1 + 29 0.328585412215978 0.325679106557005 0.009444097472485 1 1 1 + 29 0.501061964288655 0.496881115038171 0.006513423264834 1 1 1 + 29 0.503392661415071 0.332245720370006 0.239398758709720 1 1 1 + 29 0.332317570267624 0.501273980988237 0.255706397950073 1 1 1 + 29 0.337141211706937 0.338498863029684 0.495438188641756 1 1 1 + 29 0.495546315257821 0.493253966868942 0.507033231585929 1 1 1 + 29 0.503723525890404 0.337454906537561 0.753237495070560 1 1 1 + 29 0.337488859830562 0.498050336404172 0.759175960857142 1 1 1 + 29 0.338553364473887 0.671449311498328 0.010223957201736 1 1 1 + 29 0.503239158512205 0.833161132505479 0.009863142375948 1 1 1 + 29 0.496139307270564 0.667985019832999 0.255447968194380 1 1 1 + 29 0.335090192549745 0.836536991598553 0.259573621094720 1 1 1 + 29 0.337503277355914 0.661586733892158 0.507336528259102 1 1 1 + 29 0.496826968452870 0.837434459922191 0.495695341826520 1 1 1 + 29 0.494891342990154 0.662005891344351 0.758536738199047 1 1 1 + 29 0.339539490565283 0.834360706400574 0.753253109276942 1 1 1 + 29 0.661981193236198 0.001352740162280 -0.009325648292396 1 1 1 + 29 0.833345728834955 0.164474892514026 0.005655465643769 1 1 1 + 29 0.829868192507521 0.003457875316798 0.240854654845039 1 1 1 + 29 0.659966276067630 0.166795715563557 0.246728645825637 1 1 1 + 29 0.670308562450259 0.003525103206001 0.495955030338586 1 1 1 + 29 0.831478006597495 0.167291191636996 0.500866396068340 1 1 1 + 29 0.826471254997235 -0.005733917225298 0.745953182107137 1 1 1 + 29 0.668147456327727 0.172737073656665 0.757156721789743 1 1 1 + 29 0.671832878382723 0.329185682369616 0.001498508782774 1 1 1 + 29 0.839939063705628 0.498609838366062 0.005824592970083 1 1 1 + 29 0.826122774320473 0.328653913830665 0.245377735124935 1 1 1 + 29 0.662365897712294 0.503349604079138 0.243264114469990 1 1 1 + 29 0.661420972467908 0.338192036252445 0.509540448918794 1 1 1 + 29 0.836258000836677 0.499031296045631 0.494685052464961 1 1 1 + 29 0.837109603634946 0.338629729251024 0.752772952451680 1 1 1 + 29 0.664809403307809 0.504611544048699 0.741224162503757 1 1 1 + 29 0.671958915752501 0.665932729788182 -0.007329925066480 1 1 1 + 29 0.834268652729926 0.835216446037728 0.007914272726230 1 1 1 + 29 0.831664205172731 0.671892664811314 0.247668235679503 1 1 1 + 29 0.662148720726797 0.838047304850852 0.256165337053495 1 1 1 + 29 0.672496245251722 0.662487872456398 0.497222770362753 1 1 1 + 29 0.838064720421585 0.826823976412992 0.498986550483415 1 1 1 + 29 0.831739422477332 0.670157549357122 0.756419135377121 1 1 1 + 29 0.667355034335859 0.837398174834390 0.757151752535548 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.266215898700074 -0.122032428347858 0.587360043625615 + 29 0.009008977796554 0.693649009298122 -0.289059139021742 + 29 -0.614012306861941 -0.108034020493478 0.207784092235113 + 29 0.463837320588813 -0.607969766142654 0.467826497527608 + 29 -0.136819086282916 0.297316865096821 -0.630782638606960 + 29 -0.493648236025633 -0.182187549570309 -0.378630811839493 + 29 0.429572463077434 -0.147297260660842 -0.518622617051342 + 29 0.367540893737101 0.358169158177087 -0.478443487090119 + 29 -0.190189133503627 -0.134097753374767 -0.166426552580847 + 29 -0.466831872334687 -0.356927785213298 0.413518081770964 + 29 0.808642261126644 0.005231911157233 0.235074967187844 + 29 0.290650207501265 0.385799432017742 0.015135616221748 + 29 0.136310997326126 0.202307217007039 0.694278057525071 + 29 -0.303996444439573 -0.413836636142716 0.061304007595245 + 29 0.269953617203453 0.187116685771361 -0.265986534553488 + 29 -0.543287672174381 -0.616432227997066 -0.231109418709740 + 29 0.023523967533397 0.465501732671370 -0.360096519214456 + 29 -0.374418175582887 -0.470770854256484 -0.231501764697348 + 29 0.150750835844264 -0.162720532879644 0.301638087217541 + 29 -0.444252364288662 0.072033314545361 0.178546783971003 + 29 -0.312759362705129 -0.085810310907930 0.061938740581324 + 29 0.490779770417823 0.279914781592298 -0.371444875961122 + 29 -0.616772475076272 0.030790493147810 0.308040905524892 + 29 -0.228314365833796 0.027819001414714 -0.322794122574150 + 29 0.326187119086440 0.554751470510378 0.056821145944784 + 29 0.558062110556360 -0.465292763935189 -0.445644255467711 + 29 0.499029312682529 -0.870119927936232 -0.479135695347261 + 29 -0.545021275593892 0.489760866623217 0.134329836606350 + 29 -0.030956128549868 -0.287827964029243 0.202073447634305 + 29 0.566613854384649 0.238495732522693 -0.285045249718942 + 29 0.320146218972745 -0.395323735600136 -0.258131094517067 + 29 -0.047274227465173 -0.524073583569931 0.410604139649998 + 29 -0.525769306951747 -0.517257581478056 0.473884720656268 + 29 0.112956631309714 -0.234768630638332 0.233520282505307 + 29 0.307188286475489 0.027413969248877 -0.412958952997709 + 29 -0.090332026550387 0.075947928557752 0.378792962335872 + 29 0.044832927375456 0.654140703782292 -0.466848983451191 + 29 -0.443113207902390 -0.714717485638311 0.560097859839835 + 29 0.473409750148339 0.491491890829641 -0.354974725331843 + 29 0.618483832984609 -0.068149644756750 -0.218371388528322 + 29 0.610802603701961 0.349423838116097 0.271634625158638 + 29 0.227368392030782 0.127331459082355 0.593221194454804 + 29 -0.511117956587639 0.194037398293734 -0.062253294007877 + 29 0.274588926432445 0.122885599237258 0.630220158837681 + 29 0.432127776002285 -0.299682592405088 -0.090449263440383 + 29 -0.524757698621456 0.532913906815043 -0.474060987286707 + 29 -0.609931971132735 -0.474780274649085 0.251424672334715 + 29 0.345473132333954 0.132168858306050 -0.129822597074985 + 29 -0.541183785446070 0.114933420728377 -0.450262666533400 + 29 -0.186914566804488 0.060802331039349 0.546249019119054 + 29 0.046063799098010 0.199809295947299 -0.509695771650803 + 29 -0.486098249442498 0.116239686622057 -0.074814920051499 + 29 0.148552817582775 0.220662754398159 -0.130492636020283 + 29 0.080319118394342 -0.286542056814558 0.013675721322731 + 29 -0.644364032951488 -0.593386898119246 -0.174364616045564 + 29 -0.250357322128825 0.365284532249963 0.646412259990885 + 29 0.278616577156711 -0.646392418690283 0.289566630963801 + 29 0.449301324899294 -0.211157225829221 0.014617764871990 + 29 -0.527976272833085 -0.317467791380071 -0.633527109640117 + 29 -0.400155607326828 0.218558733287646 -0.378443628133259 + 29 -0.681169244403445 0.214586009796474 0.639643474918745 + 29 0.325474007041978 0.044548976567050 0.066830047629870 + 29 0.566696506398414 0.555918481469792 0.091770273017916 + 29 -0.376064604843636 0.229416913664573 -0.666967419268293 + 29 0.496890260607786 -0.041933922924593 -0.473330342278727 + 29 0.255712090709516 -0.110061876001349 0.377037957697462 + 29 -0.051493689045437 0.542715079617980 0.028812437176505 + 29 -0.661916296610511 0.544643685831529 0.184686997625284 + 29 0.651264778328618 -0.411612841578472 -0.127440270677431 + 29 0.711598538483141 -0.556188922534945 -0.022683598426390 + 29 -0.245896460400944 0.283866096927173 0.275176165536187 + 29 0.209606954763760 0.732973836979432 0.617982997561617 + Velocity (bohr/fs) + 29 -0.000421345796965 -0.000263411980772 -0.000351261971584 + 29 -0.003059277431983 0.001675670211165 -0.002426375336304 + 29 -0.001919048477107 -0.003387356038815 -0.001456637516716 + 29 0.002103986417205 0.000478822445375 0.001974279677996 + 29 -0.005197725777251 -0.000540895352052 -0.002996865796555 + 29 -0.000527558133430 -0.002712674418185 0.000216096352156 + 29 0.001870801517854 -0.002166082190734 -0.002201227536547 + 29 0.000842718947540 -0.001466895638899 -0.002870843333666 + 29 -0.000785392098721 -0.004520701209869 0.002964222635511 + 29 -0.004055464869139 -0.003802724328246 0.003594965341064 + 29 0.000512041149888 0.000507452540164 0.005845024269064 + 29 0.001386598145171 0.002620195104565 0.002199520263202 + 29 0.000096489223362 -0.000016935412150 0.000461636445363 + 29 -0.001192302151765 0.000001149403192 0.005001891767130 + 29 0.005453581782154 -0.000011357606083 -0.002025419981987 + 29 -0.002456406599678 -0.002687326448979 0.002161531247802 + 29 -0.001443642762813 0.003154478416139 -0.000875577763913 + 29 -0.000988070450487 -0.001370991755121 -0.000665857835213 + 29 0.002072698459814 0.000379573405899 0.004412638308474 + 29 -0.000731402566794 -0.002180526963480 0.002715366069372 + 29 -0.000415762097360 -0.001869602361711 0.003475407454171 + 29 0.003648350938011 -0.000959002981045 0.000639879360291 + 29 -0.002982799528869 -0.003387931714953 0.003217393535529 + 29 -0.000248039675985 0.004476044026722 -0.004059509116823 + 29 0.000704988928418 0.003064484119074 0.002915617646123 + 29 0.001591035630711 -0.001920677545936 -0.004791500867136 + 29 0.001613901171227 0.000152562860378 -0.001946871965284 + 29 -0.001964388662207 -0.000789108573438 0.003860827239153 + 29 0.002896210138724 0.002740770699709 -0.001050264446386 + 29 0.002808974336155 0.002220191382542 -0.001211150543618 + 29 0.003560046453193 -0.001545236999098 -0.004973997647218 + 29 0.002677544924629 -0.002407240730758 -0.001075938104080 + 29 -0.001281505415947 -0.004257984954335 0.003115265731954 + 29 0.000401253888769 -0.001912308002273 0.002867171080661 + 29 0.001446989119824 -0.001176791967103 -0.004636756779222 + 29 -0.000363616586472 0.000878135624281 0.001437864085184 + 29 0.003373495308655 0.001003207273918 -0.000179290837549 + 29 -0.001685876648067 -0.002306340813783 0.000944197974184 + 29 0.000625558460486 0.000986180495253 0.004365861056081 + 29 0.000236680906054 -0.001514938420722 0.007326942926346 + 29 0.001336517043149 0.002522978896673 0.004905804687707 + 29 0.001742433712261 -0.000928825741925 0.002768983430064 + 29 -0.000568585827090 0.000030576598472 0.003841037250030 + 29 -0.000192962270000 0.002493069209736 0.002419764352997 + 29 0.001467318181397 -0.003279097275736 0.005228209595310 + 29 0.000195264821022 0.000749378316211 0.000215421761114 + 29 -0.001208940281403 -0.001453072909146 0.003818777905946 + 29 0.003995593886989 0.000024542063039 0.002921282268774 + 29 -0.001314404330208 0.000683273867210 -0.003332640386927 + 29 0.001223439184861 -0.002611761959964 0.000384111625532 + 29 -0.003938514386102 0.002069522098571 -0.003001402079548 + 29 -0.003819384691794 -0.000627024781212 -0.001418313741764 + 29 0.002829922739059 0.002115690964097 -0.001859031163316 + 29 -0.002440574697992 0.002333352093518 0.000531745366598 + 29 -0.002771419791881 -0.001984846079509 -0.001528344296774 + 29 0.003011240537650 0.003831342599115 0.000959288369746 + 29 0.003377464067028 -0.000192375642145 -0.000924587297614 + 29 0.003710689542037 0.000015741902932 0.003475702881664 + 29 -0.003707059697159 -0.002615591394017 0.000921626253805 + 29 -0.001950233311946 0.002038667267338 -0.002175434405733 + 29 -0.000911618503298 0.003404657376711 0.002352612240298 + 29 0.000942386050765 -0.001231397843822 -0.003978016016680 + 29 0.000206494677616 0.001855846826616 0.001269996803901 + 29 0.000512004442966 0.003096499821435 -0.001659241660122 + 29 0.002229009689962 -0.000424328519314 -0.001947131843528 + 29 -0.000576529517973 0.002468054799500 0.003077888110239 + 29 -0.001365304212711 0.001971334149133 -0.001778650351694 + 29 -0.000440977194533 0.001389890829714 0.002941958822028 + 29 0.001561243401809 -0.001510174635488 -0.000965288031414 + 29 0.000470397861156 -0.002909646962837 -0.000647985578557 + 29 -0.000219021934482 0.001646909230253 0.002671390291629 + 29 -0.000688576478451 -0.000341382833501 0.000921843459092 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459034E+06 + 29 0.1661379991E+03 -0.1678643645E+04 0.1899896670E+02 + 29 0.1661801989E+03 -0.1678510334E+04 0.1900009016E+02 + 29 0.1661756218E+03 -0.1678447466E+04 0.1900018749E+02 + 29 0.1661947040E+03 -0.1678352168E+04 0.1900109896E+02 + 29 0.1662119496E+03 -0.1678348325E+04 0.1900061270E+02 + 29 0.1662097563E+03 -0.1678268419E+04 0.1900146353E+02 + 29 0.1661489773E+03 -0.1678613312E+04 0.1900061839E+02 + 29 0.1661513607E+03 -0.1678704139E+04 0.1899746634E+02 + 29 0.1661749227E+03 -0.1678497028E+04 0.1899927917E+02 + 29 0.1661438393E+03 -0.1678828196E+04 0.1899649729E+02 + 29 0.1662170967E+03 -0.1678237423E+04 0.1900183657E+02 + 29 0.1661679510E+03 -0.1678548387E+04 0.1899990157E+02 + 29 0.1661848512E+03 -0.1678338935E+04 0.1900080589E+02 + 29 0.1661823376E+03 -0.1678301562E+04 0.1900114817E+02 + 29 0.1661749187E+03 -0.1678482015E+04 0.1899927907E+02 + 29 0.1662320281E+03 -0.1678278973E+04 0.1900194456E+02 + 29 0.1661983448E+03 -0.1678398203E+04 0.1900055344E+02 + 29 0.1661267582E+03 -0.1678626949E+04 0.1900078861E+02 + 29 0.1661470525E+03 -0.1678646201E+04 0.1899822978E+02 + 29 0.1662032646E+03 -0.1678348942E+04 0.1899972923E+02 + 29 0.1661823217E+03 -0.1678379729E+04 0.1899997468E+02 + 29 0.1661796050E+03 -0.1678608518E+04 0.1899794406E+02 + 29 0.1661322990E+03 -0.1678792547E+04 0.1899814735E+02 + 29 0.1661541424E+03 -0.1678412503E+04 0.1900085594E+02 + 29 0.1661386544E+03 -0.1678832483E+04 0.1899617750E+02 + 29 0.1662062585E+03 -0.1678284074E+04 0.1900124654E+02 + 29 0.1662342169E+03 -0.1678197684E+04 0.1900166073E+02 + 29 0.1661673439E+03 -0.1678623918E+04 0.1899810407E+02 + 29 0.1661818480E+03 -0.1678233701E+04 0.1900263568E+02 + 29 0.1661309259E+03 -0.1678668336E+04 0.1899784589E+02 + 29 0.1662029452E+03 -0.1678313799E+04 0.1900055047E+02 + 29 0.1661373491E+03 -0.1678638358E+04 0.1899912423E+02 + 29 0.1661689456E+03 -0.1678486717E+04 0.1900067732E+02 + 29 0.1661686467E+03 -0.1678365627E+04 0.1900219172E+02 + 29 0.1661716103E+03 -0.1678420304E+04 0.1899949375E+02 + 29 0.1661865567E+03 -0.1678408028E+04 0.1899933493E+02 + 29 0.1662167273E+03 -0.1678445259E+04 0.1899893939E+02 + 29 0.1662639726E+03 -0.1678220693E+04 0.1900177961E+02 + 29 0.1661928850E+03 -0.1678344197E+04 0.1900001229E+02 + 29 0.1661603722E+03 -0.1678414223E+04 0.1900065709E+02 + 29 0.1661617966E+03 -0.1678520996E+04 0.1900114802E+02 + 29 0.1662046787E+03 -0.1678337855E+04 0.1900034859E+02 + 29 0.1661742987E+03 -0.1678472199E+04 0.1899895970E+02 + 29 0.1662094539E+03 -0.1678281617E+04 0.1900152713E+02 + 29 0.1661726966E+03 -0.1678511493E+04 0.1899932345E+02 + 29 0.1661995769E+03 -0.1678360456E+04 0.1900082829E+02 + 29 0.1661645155E+03 -0.1678477056E+04 0.1900019834E+02 + 29 0.1661465408E+03 -0.1678624925E+04 0.1899853050E+02 + 29 0.1662405900E+03 -0.1678102699E+04 0.1900151086E+02 + 29 0.1661802689E+03 -0.1678459853E+04 0.1899946417E+02 + 29 0.1661950478E+03 -0.1678431220E+04 0.1899845830E+02 + 29 0.1662105416E+03 -0.1678226172E+04 0.1900172382E+02 + 29 0.1661679306E+03 -0.1678372839E+04 0.1900012670E+02 + 29 0.1661182466E+03 -0.1678630685E+04 0.1899874874E+02 + 29 0.1661528802E+03 -0.1678488929E+04 0.1900003322E+02 + 29 0.1661921823E+03 -0.1678305479E+04 0.1900138161E+02 + 29 0.1662161431E+03 -0.1678200668E+04 0.1900127776E+02 + 29 0.1661456042E+03 -0.1678490953E+04 0.1899947248E+02 + 29 0.1661553706E+03 -0.1678681002E+04 0.1899877194E+02 + 29 0.1661343865E+03 -0.1678521541E+04 0.1900065696E+02 + 29 0.1661908236E+03 -0.1678432368E+04 0.1899964373E+02 + 29 0.1661554532E+03 -0.1678501979E+04 0.1899893766E+02 + 29 0.1661873655E+03 -0.1678354628E+04 0.1900184185E+02 + 29 0.1661957320E+03 -0.1678490988E+04 0.1899896312E+02 + 29 0.1661612571E+03 -0.1678521734E+04 0.1899961427E+02 + 29 0.1661993521E+03 -0.1678338743E+04 0.1899990852E+02 + 29 0.1661809625E+03 -0.1678232540E+04 0.1900254451E+02 + 29 0.1661821593E+03 -0.1678443088E+04 0.1899942569E+02 + 29 0.1661378254E+03 -0.1678737732E+04 0.1899793606E+02 + 29 0.1662056671E+03 -0.1678258125E+04 0.1900214867E+02 + 29 0.1661966660E+03 -0.1678451248E+04 0.1899894283E+02 + 29 0.1661792238E+03 -0.1678486714E+04 0.1899971485E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3100000000E+02, Etot,Ep,Ek (eV) = -0.3576796015E+06 -0.3576809923E+06 0.1390799098E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3100000000E+02 0.14944E+03 0.30000E+03 0.21160E+03 0.10000E+03 0.65596E+04 + TOTAL MOMENTUM + 0.82200E+00 -0.76945E+00 0.34942E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1126924711E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731602E+03 -0.772980E+00 -0.148072E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.772974E+00 0.731559E+03 -0.280572E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.148030E+00 -0.280550E+00 0.732076E+03 + Pressure Internal(Hartree/bohr^3) + -0.4660959790E-02 0.4924553741E-05 0.9432180594E-06 + 0.4924553741E-05 -0.4660687796E-02 0.1787424827E-05 + 0.9432180594E-06 0.1787424827E-05 -0.4663981692E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997874571222794 0.998843897667029 0.005203991258368 1 1 1 + 29 0.163660776407470 0.172645895413870 0.993408372237884 1 1 1 + 29 0.160732152878949 0.995711900091259 0.249883900484797 1 1 1 + 29 0.004993774295940 0.163202560381725 0.257449526651898 1 1 1 + 29 0.993471240409133 0.001422149657917 0.489056693774511 1 1 1 + 29 0.162932920960496 0.162415947445064 0.496965941849554 1 1 1 + 29 0.171551441633959 0.996776123807009 0.741725089110349 1 1 1 + 29 0.003174874333481 0.167439182949105 0.740870083158075 1 1 1 + 29 0.997726111817952 0.327770591238788 0.003101852468915 1 1 1 + 29 0.159359289489606 0.493499523773132 0.009782425159192 1 1 1 + 29 0.172352773890084 0.333929432326528 0.261601954896961 1 1 1 + 29 0.003438208495054 0.505396810244953 0.253838664223705 1 1 1 + 29 0.001009689437716 0.334541323291973 0.507593312628988 1 1 1 + 29 0.163660108009470 0.497443556347744 0.508595502641323 1 1 1 + 29 0.174028910806304 0.334241000233960 0.744412346653314 1 1 1 + 29 0.994089286407278 0.493247152395306 0.751382542532472 1 1 1 + 29 0.998530921330943 0.672991020837075 0.995333988456863 1 1 1 + 29 0.163194462889727 0.828925297841567 0.996670425860261 1 1 1 + 29 0.169839198251318 0.666011187363566 0.259966958410321 1 1 1 + 29 0.996527581813236 0.831494709912842 0.255859967412094 1 1 1 + 29 0.997518698966330 0.664121441137072 0.506306321685202 1 1 1 + 29 0.173749613725195 0.834102053323214 0.497896030201625 1 1 1 + 29 0.159597137779816 0.663202680159966 0.758215392997400 1 1 1 + 29 0.998394964140665 0.838082417692105 0.740820654990653 1 1 1 + 29 0.336100971651600 0.006780010087702 0.005077369038953 1 1 1 + 29 0.505284120280027 0.161768929640004 0.987958566462062 1 1 1 + 29 0.504902138611556 0.994709317039772 0.242583357412186 1 1 1 + 29 0.327662398785312 0.168981310059029 0.257403005676462 1 1 1 + 29 0.336219087888861 0.000899845952327 0.500355748665450 1 1 1 + 29 0.506649129345926 0.170638390810552 0.495696957341539 1 1 1 + 29 0.505861632034005 0.996122028025745 0.739753393355093 1 1 1 + 29 0.335811294951970 0.160766392852972 0.752302501896895 1 1 1 + 29 0.328523339958225 0.325464269382341 0.009678868703149 1 1 1 + 29 0.501081760878366 0.496784646502321 0.006731621659444 1 1 1 + 29 0.503464751131713 0.332185154610946 0.239046260877623 1 1 1 + 29 0.332299546519701 0.501318502161418 0.255813079722549 1 1 1 + 29 0.337313972358061 0.338545760389585 0.495429284736560 1 1 1 + 29 0.495462919508020 0.493140636808515 0.507100022279727 1 1 1 + 29 0.503752311313161 0.337502066968269 0.753577195480917 1 1 1 + 29 0.337496680463699 0.497973090177083 0.759742102571388 1 1 1 + 29 0.338617664825595 0.671576308693163 0.010598641294464 1 1 1 + 29 0.503326963524025 0.833112590178573 0.010070014172412 1 1 1 + 29 0.496113708284664 0.667985232574769 0.255744211860196 1 1 1 + 29 0.335078373937966 0.836664037387445 0.259753230533937 1 1 1 + 29 0.337575536940415 0.661420597168095 0.507739818806717 1 1 1 + 29 0.496840653410344 0.837469181980570 0.495716889047615 1 1 1 + 29 0.494833581758075 0.661934660661738 0.758827980832918 1 1 1 + 29 0.339742066471758 0.834361041892570 0.753479280494468 1 1 1 + 29 0.661917540849720 0.001386991703147 0.990422604567314 1 1 1 + 29 0.833409802398120 0.164340473669323 0.005679299462515 1 1 1 + 29 0.829665808893608 0.003562653872365 0.240629021492236 1 1 1 + 29 0.659773723114005 0.166762734357179 0.246620282206962 1 1 1 + 29 0.670452710821045 0.003632104684075 0.495813334467138 1 1 1 + 29 0.831352233965398 0.167412904431611 0.500907173747602 1 1 1 + 29 0.826333572864589 0.994168398818437 0.745837394471373 1 1 1 + 29 0.668303694676422 0.172931084362994 0.757223769014762 1 1 1 + 29 0.672004208933284 0.329180329804895 0.001424320882187 1 1 1 + 29 0.840126297300785 0.498612121586531 0.006091916161308 1 1 1 + 29 0.825936276742937 0.328521941926766 0.245455300623507 1 1 1 + 29 0.662268639202790 0.503452668633325 0.243100668525992 1 1 1 + 29 0.661378962861626 0.338365209384603 0.509714791818402 1 1 1 + 29 0.836304074592253 0.498967809042391 0.494378219477715 1 1 1 + 29 0.837116237489824 0.338721056858712 0.752869724452721 1 1 1 + 29 0.664838299199810 0.504768803811735 0.741103465091275 1 1 1 + 29 0.672069800621703 0.665911253059676 0.992525192879497 1 1 1 + 29 0.834237287481423 0.835343836356836 0.008147182690952 1 1 1 + 29 0.831594519391335 0.671990009652902 0.247531055728745 1 1 1 + 29 0.662130722380317 0.838114805821703 0.256389802699484 1 1 1 + 29 0.672571792218791 0.662413270801186 0.497149821450538 1 1 1 + 29 0.838083880980543 0.826678586487145 0.498936921837335 1 1 1 + 29 0.831729904126462 0.670240058762638 0.756621830606561 1 1 1 + 29 0.667318242814571 0.837375538387595 0.757216216149267 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002125428777207 -0.001156102332971 0.005203991258368 1 1 1 + 29 0.163660776407469 0.172645895413870 -0.006591627762116 1 1 1 + 29 0.160732152878949 -0.004288099908741 0.249883900484798 1 1 1 + 29 0.004993774295940 0.163202560381724 0.257449526651898 1 1 1 + 29 -0.006528759590867 0.001422149657917 0.489056693774511 1 1 1 + 29 0.162932920960496 0.162415947445064 0.496965941849554 1 1 1 + 29 0.171551441633958 -0.003223876192991 0.741725089110350 1 1 1 + 29 0.003174874333480 0.167439182949104 0.740870083158075 1 1 1 + 29 -0.002273888182048 0.327770591238788 0.003101852468916 1 1 1 + 29 0.159359289489606 0.493499523773132 0.009782425159192 1 1 1 + 29 0.172352773890084 0.333929432326528 0.261601954896961 1 1 1 + 29 0.003438208495054 0.505396810244953 0.253838664223705 1 1 1 + 29 0.001009689437716 0.334541323291973 0.507593312628988 1 1 1 + 29 0.163660108009470 0.497443556347745 0.508595502641323 1 1 1 + 29 0.174028910806304 0.334241000233960 0.744412346653314 1 1 1 + 29 -0.005910713592721 0.493247152395306 0.751382542532472 1 1 1 + 29 -0.001469078669057 0.672991020837075 -0.004666011543136 1 1 1 + 29 0.163194462889727 0.828925297841567 -0.003329574139739 1 1 1 + 29 0.169839198251318 0.666011187363566 0.259966958410321 1 1 1 + 29 -0.003472418186765 0.831494709912842 0.255859967412094 1 1 1 + 29 -0.002481301033669 0.664121441137073 0.506306321685202 1 1 1 + 29 0.173749613725195 0.834102053323214 0.497896030201625 1 1 1 + 29 0.159597137779816 0.663202680159966 0.758215392997400 1 1 1 + 29 -0.001605035859335 0.838082417692105 0.740820654990654 1 1 1 + 29 0.336100971651600 0.006780010087702 0.005077369038953 1 1 1 + 29 0.505284120280027 0.161768929640004 -0.012041433537938 1 1 1 + 29 0.504902138611556 -0.005290682960228 0.242583357412186 1 1 1 + 29 0.327662398785313 0.168981310059029 0.257403005676462 1 1 1 + 29 0.336219087888861 0.000899845952327 0.500355748665450 1 1 1 + 29 0.506649129345925 0.170638390810551 0.495696957341539 1 1 1 + 29 0.505861632034006 -0.003877971974256 0.739753393355093 1 1 1 + 29 0.335811294951970 0.160766392852973 0.752302501896896 1 1 1 + 29 0.328523339958225 0.325464269382341 0.009678868703149 1 1 1 + 29 0.501081760878367 0.496784646502322 0.006731621659444 1 1 1 + 29 0.503464751131713 0.332185154610947 0.239046260877624 1 1 1 + 29 0.332299546519701 0.501318502161418 0.255813079722548 1 1 1 + 29 0.337313972358061 0.338545760389585 0.495429284736560 1 1 1 + 29 0.495462919508021 0.493140636808514 0.507100022279726 1 1 1 + 29 0.503752311313161 0.337502066968269 0.753577195480917 1 1 1 + 29 0.337496680463699 0.497973090177082 0.759742102571387 1 1 1 + 29 0.338617664825595 0.671576308693163 0.010598641294464 1 1 1 + 29 0.503326963524025 0.833112590178573 0.010070014172412 1 1 1 + 29 0.496113708284664 0.667985232574769 0.255744211860196 1 1 1 + 29 0.335078373937966 0.836664037387445 0.259753230533937 1 1 1 + 29 0.337575536940415 0.661420597168095 0.507739818806717 1 1 1 + 29 0.496840653410344 0.837469181980571 0.495716889047615 1 1 1 + 29 0.494833581758076 0.661934660661738 0.758827980832917 1 1 1 + 29 0.339742066471758 0.834361041892570 0.753479280494468 1 1 1 + 29 0.661917540849719 0.001386991703147 -0.009577395432685 1 1 1 + 29 0.833409802398120 0.164340473669322 0.005679299462515 1 1 1 + 29 0.829665808893608 0.003562653872365 0.240629021492236 1 1 1 + 29 0.659773723114005 0.166762734357179 0.246620282206962 1 1 1 + 29 0.670452710821046 0.003632104684075 0.495813334467138 1 1 1 + 29 0.831352233965398 0.167412904431610 0.500907173747602 1 1 1 + 29 0.826333572864589 -0.005831601181563 0.745837394471373 1 1 1 + 29 0.668303694676422 0.172931084362995 0.757223769014761 1 1 1 + 29 0.672004208933284 0.329180329804895 0.001424320882187 1 1 1 + 29 0.840126297300785 0.498612121586531 0.006091916161308 1 1 1 + 29 0.825936276742937 0.328521941926766 0.245455300623507 1 1 1 + 29 0.662268639202790 0.503452668633325 0.243100668525993 1 1 1 + 29 0.661378962861626 0.338365209384603 0.509714791818402 1 1 1 + 29 0.836304074592253 0.498967809042390 0.494378219477716 1 1 1 + 29 0.837116237489824 0.338721056858713 0.752869724452721 1 1 1 + 29 0.664838299199810 0.504768803811735 0.741103465091275 1 1 1 + 29 0.672069800621702 0.665911253059676 -0.007474807120503 1 1 1 + 29 0.834237287481423 0.835343836356835 0.008147182690952 1 1 1 + 29 0.831594519391335 0.671990009652902 0.247531055728745 1 1 1 + 29 0.662130722380317 0.838114805821702 0.256389802699484 1 1 1 + 29 0.672571792218791 0.662413270801186 0.497149821450538 1 1 1 + 29 0.838083880980543 0.826678586487145 0.498936921837335 1 1 1 + 29 0.831729904126461 0.670240058762638 0.756621830606561 1 1 1 + 29 0.667318242814571 0.837375538387595 0.757216216149267 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.267832231494749 -0.119621446011162 0.583281519923489 + 29 -0.004376751753716 0.703908626076043 -0.294359863979649 + 29 -0.615131075998939 -0.115316720237281 0.200285135902645 + 29 0.472871159106552 -0.601303743996912 0.472326322756313 + 29 -0.143890708959823 0.291885265402334 -0.632146776581029 + 29 -0.492967838638228 -0.180771370034881 -0.381156846814282 + 29 0.426824476638337 -0.151750310048056 -0.525884193369931 + 29 0.372157965725823 0.354502717160610 -0.482607327127214 + 29 -0.184884650504856 -0.145626100564771 -0.160226771721672 + 29 -0.475973307356860 -0.362272706017549 0.419551760605395 + 29 0.807525505033306 0.004345753021778 0.244920363377769 + 29 0.289924061585945 0.385917027125227 0.015166973979184 + 29 0.135568111152088 0.202584123504346 0.689048179825395 + 29 -0.311427498559233 -0.415959413157878 0.067686325005340 + 29 0.284303422739026 0.196117612390450 -0.272235887135549 + 29 -0.551026717733142 -0.620739084667520 -0.229772191212877 + 29 0.021877504236390 0.468441451365570 -0.364277390851614 + 29 -0.375479515805065 -0.474111935213180 -0.231270910849094 + 29 0.155336588970088 -0.161557832064590 0.309014058781213 + 29 -0.447467168957934 0.067874171839491 0.185126168027961 + 29 -0.311504330511751 -0.089596697690735 0.064202845764675 + 29 0.493577527759408 0.277203500093269 -0.379097200371531 + 29 -0.624218131587286 0.024040610209748 0.307848220722172 + 29 -0.231898010082201 0.042448110852341 -0.335827144248575 + 29 0.330733452465750 0.561883615013908 0.064317754757352 + 29 0.559192498178059 -0.469733662183126 -0.454206074767000 + 29 0.502317525049405 -0.870454588290098 -0.487816596883507 + 29 -0.546363784968665 0.483284719458365 0.144513292744838 + 29 -0.026621217178834 -0.273298198613694 0.196293542470488 + 29 0.569377414361962 0.239613358201352 -0.293752455973418 + 29 0.323521988104952 -0.405477938669008 -0.269827168620715 + 29 -0.039899552918569 -0.526729609785692 0.407483037416126 + 29 -0.524909080630242 -0.524475568011890 0.476754015134859 + 29 0.114732594434535 -0.247375646694747 0.238485565713036 + 29 0.311587257722362 0.028849263644400 -0.427997610385165 + 29 -0.087927944950633 0.081968733610365 0.381092302440520 + 29 0.049081633053648 0.656824372340397 -0.469690301058956 + 29 -0.449927190263829 -0.721632722887751 0.556827591921390 + 29 0.472328370044809 0.490362865743247 -0.342116305568024 + 29 0.617273680319618 -0.073213524180670 -0.209290888046083 + 29 0.614044795938587 0.356809901316493 0.279495248429648 + 29 0.229224531422269 0.125198706312853 0.595714543821128 + 29 -0.509310074902730 0.191813609991074 -0.058807586812483 + 29 0.267215714130549 0.130083929298336 0.634348416276521 + 29 0.436302767151019 -0.307921945168317 -0.086650345965295 + 29 -0.523995208807307 0.535542600099374 -0.470445988291864 + 29 -0.614735040450119 -0.472881493123104 0.254290061987415 + 29 0.353955562138007 0.126308614450540 -0.124774692069055 + 29 -0.544438505882502 0.118853758419031 -0.456380632380395 + 29 -0.183315932551972 0.052788685170052 0.549807668090457 + 29 0.030527422638754 0.200124561154019 -0.519694192548054 + 29 -0.498093014198002 0.112035575560860 -0.067321601313875 + 29 0.157841059885136 0.224398666997318 -0.134444654343324 + 29 0.073239435910119 -0.283902987902317 0.016803040338304 + 29 -0.651947081511693 -0.600497697389484 -0.176767702750028 + 29 -0.244214949075236 0.375081157494693 0.653657200607488 + 29 0.283810360307626 -0.650694818436197 0.283990928348810 + 29 0.456656665865473 -0.208825240671394 0.014169002335997 + 29 -0.534000740618462 -0.322110888339865 -0.629787336145979 + 29 -0.409246614285595 0.226451317779236 -0.385913161230773 + 29 -0.681782800890123 0.219383635564927 0.647919784594408 + 29 0.329288382149886 0.041383932036930 0.056853932354097 + 29 0.563362245506911 0.560338648863501 0.095482490967765 + 29 -0.374479425529200 0.236281034975357 -0.672832141383610 + 29 0.505096443816397 -0.042693445605596 -0.481728481015659 + 29 0.257030178153806 -0.107456809430329 0.389291089215494 + 29 -0.055986121946264 0.550353018691794 0.022238281890618 + 29 -0.663093769077770 0.549306534720007 0.191763929574896 + 29 0.653076964050735 -0.414275009552016 -0.130435230381297 + 29 0.718791287068536 -0.559808041613164 -0.028331769252792 + 29 -0.251520866728886 0.285467196126858 0.284676713371911 + 29 0.208577922955848 0.739472615239914 0.624168718149103 + Velocity (bohr/fs) + 29 -0.000387817629657 -0.000256424995595 -0.000568166514639 + 29 -0.003404121040752 0.001652392381785 -0.002610913962375 + 29 -0.001948668846745 -0.003734558678195 -0.001682332265289 + 29 0.002198724170780 0.000715930424128 0.002053904638900 + 29 -0.005739887230647 -0.000691024788615 -0.003142611394818 + 29 -0.000437398995920 -0.002962826109861 0.000355538086313 + 29 0.001951477869188 -0.002364431757523 -0.002290569066255 + 29 0.000825428690547 -0.001739901648826 -0.003048157049321 + 29 -0.000816905761941 -0.004986852785259 0.003347170200881 + 29 -0.004368802851620 -0.004121514693643 0.003873129706949 + 29 0.000324738714389 0.000563085135304 0.006429802773121 + 29 0.001454602097126 0.002798003487757 0.002442355015759 + 29 0.000066144786716 -0.000080194843116 0.000303947071124 + 29 -0.001233168650483 0.000127020077559 0.005545014110674 + 29 0.005983073375931 -0.000070707829383 -0.002171703441872 + 29 -0.002566906033348 -0.002802154805436 0.002474523123285 + 29 -0.001612919630523 0.003367806268896 -0.000864306066929 + 29 -0.000985585494740 -0.001382035410547 -0.000670635685482 + 29 0.002259476412872 0.000471410890765 0.004816487248699 + 29 -0.000678554071782 -0.002447017559042 0.002965712348641 + 29 -0.000367935190031 -0.002053336177116 0.003847245481742 + 29 0.003909595689413 -0.001151304073096 0.000825591927993 + 29 -0.003130287246945 -0.003777352805962 0.003485994427312 + 29 -0.000206204645423 0.004968911644829 -0.004416365245283 + 29 0.000684748893005 0.003240004580636 0.003225242338830 + 29 0.001600712281030 -0.001995049557919 -0.005194145466168 + 29 0.001643713829944 0.000433479085347 -0.002019352799835 + 29 -0.002019984315879 -0.001025324704147 0.004252882283300 + 29 0.003230733044059 0.003134112239166 -0.001228775607958 + 29 0.002952819107254 0.002397494049219 -0.001259687398692 + 29 0.003862983326128 -0.001597714729416 -0.005453525393334 + 29 0.002991954758543 -0.002518802815166 -0.001320938729675 + 29 -0.001266451138475 -0.004579113817434 0.003321652579419 + 29 0.000411889003322 -0.002054365046230 0.003118178087446 + 29 0.001515997773866 -0.001317696392464 -0.005030918377441 + 29 -0.000377507993888 0.000952988556353 0.001484463492563 + 29 0.003738752574241 0.000917404926096 -0.000057542986839 + 29 -0.001740197897435 -0.002348129503614 0.000881160982772 + 29 0.000552617847427 0.000948333816497 0.004962614045317 + 29 0.000076047533963 -0.001663934437885 0.008215964144631 + 29 0.001301258757343 0.002699774100077 0.005374150067915 + 29 0.001869253269861 -0.001071577049914 0.002900306750249 + 29 -0.000477918319678 -0.000024452915010 0.004291464697587 + 29 -0.000296770032075 0.002735184264328 0.002500342752474 + 29 0.001500782736763 -0.003555894680472 0.005843173381723 + 29 0.000376150925436 0.000671770473333 0.000382778657934 + 29 -0.001159358072100 -0.001472928862438 0.004171724266356 + 29 0.004339076450334 -0.000011865004979 0.003288480564587 + 29 -0.001297755739826 0.000724709696564 -0.003570146716802 + 29 0.001417167370866 -0.002922774871277 0.000261232173527 + 29 -0.004393168534940 0.002241721919859 -0.003183046872768 + 29 -0.004099894388650 -0.000732150733244 -0.001556323148166 + 29 0.003101835293796 0.002286246065410 -0.002028009031800 + 29 -0.002738386950972 0.002682274757347 0.000586943486738 + 29 -0.002886746282343 -0.002027210963152 -0.001647061435251 + 29 0.003424922441394 0.004150145043797 0.000870196577233 + 29 0.003672172757846 -0.000017464850367 -0.001115508020348 + 29 0.003990826907504 0.000081153876288 0.003862326597346 + 29 -0.003963146726912 -0.002812905117378 0.001216734725723 + 29 -0.002046966282622 0.002200565667768 -0.002304326372829 + 29 -0.000807635493582 0.003721890576657 0.002422152170048 + 29 0.000949178129149 -0.001382940878832 -0.004444249850658 + 29 0.000058482458246 0.001895463546929 0.001384485271851 + 29 0.000683332508685 0.003374260138954 -0.001642868010754 + 29 0.002327919660084 -0.000459237899655 -0.002021444163564 + 29 -0.000719081301025 0.002778650383260 0.003307999281672 + 29 -0.001502602146354 0.002027456073163 -0.001986468659128 + 29 -0.000289800654000 0.001380471848388 0.003215858500170 + 29 0.001539218839413 -0.001554906779398 -0.001034797789351 + 29 0.000306562388182 -0.003067846309083 -0.000713147724406 + 29 -0.000168284891423 0.001745899256097 0.002887061977231 + 29 -0.000829404001487 -0.000602909421719 0.000837315887148 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661379506E+03 -0.1678644237E+04 0.1899892192E+02 + 29 0.1661810545E+03 -0.1678509251E+04 0.1900005430E+02 + 29 0.1661758274E+03 -0.1678454215E+04 0.1900022176E+02 + 29 0.1661950211E+03 -0.1678347918E+04 0.1900110866E+02 + 29 0.1662122818E+03 -0.1678339032E+04 0.1900054247E+02 + 29 0.1662111364E+03 -0.1678262281E+04 0.1900151221E+02 + 29 0.1661492095E+03 -0.1678614401E+04 0.1900065258E+02 + 29 0.1661518357E+03 -0.1678709204E+04 0.1899738551E+02 + 29 0.1661759622E+03 -0.1678498551E+04 0.1899927721E+02 + 29 0.1661443861E+03 -0.1678834599E+04 0.1899642665E+02 + 29 0.1662176917E+03 -0.1678236305E+04 0.1900186122E+02 + 29 0.1661695904E+03 -0.1678553366E+04 0.1899994687E+02 + 29 0.1661848752E+03 -0.1678335317E+04 0.1900079774E+02 + 29 0.1661835634E+03 -0.1678301216E+04 0.1900120060E+02 + 29 0.1661760345E+03 -0.1678494790E+04 0.1899929576E+02 + 29 0.1662330147E+03 -0.1678272346E+04 0.1900194210E+02 + 29 0.1661995551E+03 -0.1678397831E+04 0.1900056232E+02 + 29 0.1661267568E+03 -0.1678631038E+04 0.1900086068E+02 + 29 0.1661476150E+03 -0.1678656185E+04 0.1899824245E+02 + 29 0.1662040070E+03 -0.1678349750E+04 0.1899968101E+02 + 29 0.1661830827E+03 -0.1678382272E+04 0.1899997625E+02 + 29 0.1661807242E+03 -0.1678614057E+04 0.1899791356E+02 + 29 0.1661329584E+03 -0.1678791176E+04 0.1899812805E+02 + 29 0.1661543878E+03 -0.1678420103E+04 0.1900091212E+02 + 29 0.1661388978E+03 -0.1678832043E+04 0.1899602997E+02 + 29 0.1662081246E+03 -0.1678288947E+04 0.1900135634E+02 + 29 0.1662355937E+03 -0.1678196254E+04 0.1900166427E+02 + 29 0.1661685731E+03 -0.1678620210E+04 0.1899804821E+02 + 29 0.1661825311E+03 -0.1678226630E+04 0.1900270527E+02 + 29 0.1661313996E+03 -0.1678670694E+04 0.1899780465E+02 + 29 0.1662046426E+03 -0.1678321096E+04 0.1900060880E+02 + 29 0.1661373438E+03 -0.1678640196E+04 0.1899915412E+02 + 29 0.1661690222E+03 -0.1678485208E+04 0.1900069404E+02 + 29 0.1661704162E+03 -0.1678360786E+04 0.1900227981E+02 + 29 0.1661725360E+03 -0.1678419507E+04 0.1899945598E+02 + 29 0.1661867624E+03 -0.1678406852E+04 0.1899928424E+02 + 29 0.1662185680E+03 -0.1678444665E+04 0.1899888492E+02 + 29 0.1662652108E+03 -0.1678212534E+04 0.1900174188E+02 + 29 0.1661929114E+03 -0.1678342591E+04 0.1899996222E+02 + 29 0.1661606402E+03 -0.1678414652E+04 0.1900067513E+02 + 29 0.1661626284E+03 -0.1678526062E+04 0.1900122808E+02 + 29 0.1662050273E+03 -0.1678333719E+04 0.1900028832E+02 + 29 0.1661747937E+03 -0.1678476520E+04 0.1899896217E+02 + 29 0.1662106659E+03 -0.1678278753E+04 0.1900154534E+02 + 29 0.1661729288E+03 -0.1678502986E+04 0.1899922270E+02 + 29 0.1662005097E+03 -0.1678362895E+04 0.1900085030E+02 + 29 0.1661652433E+03 -0.1678473060E+04 0.1900020832E+02 + 29 0.1661464493E+03 -0.1678637380E+04 0.1899852177E+02 + 29 0.1662420215E+03 -0.1678097276E+04 0.1900154851E+02 + 29 0.1661812980E+03 -0.1678454511E+04 0.1899942462E+02 + 29 0.1661965306E+03 -0.1678425391E+04 0.1899841759E+02 + 29 0.1662123062E+03 -0.1678223243E+04 0.1900176611E+02 + 29 0.1661691648E+03 -0.1678361124E+04 0.1900005912E+02 + 29 0.1661184210E+03 -0.1678635088E+04 0.1899878572E+02 + 29 0.1661537219E+03 -0.1678488988E+04 0.1900005110E+02 + 29 0.1661933607E+03 -0.1678300376E+04 0.1900141388E+02 + 29 0.1662173517E+03 -0.1678195013E+04 0.1900128531E+02 + 29 0.1661455457E+03 -0.1678491361E+04 0.1899946604E+02 + 29 0.1661562237E+03 -0.1678690480E+04 0.1899878909E+02 + 29 0.1661349304E+03 -0.1678524763E+04 0.1900073647E+02 + 29 0.1661915217E+03 -0.1678427900E+04 0.1899960154E+02 + 29 0.1661553520E+03 -0.1678499111E+04 0.1899886917E+02 + 29 0.1661879579E+03 -0.1678349128E+04 0.1900189084E+02 + 29 0.1661967103E+03 -0.1678493418E+04 0.1899892873E+02 + 29 0.1661625472E+03 -0.1678515284E+04 0.1899960324E+02 + 29 0.1662003392E+03 -0.1678341653E+04 0.1899990096E+02 + 29 0.1661821144E+03 -0.1678227977E+04 0.1900262744E+02 + 29 0.1661829375E+03 -0.1678437418E+04 0.1899939625E+02 + 29 0.1661384827E+03 -0.1678736412E+04 0.1899791876E+02 + 29 0.1662072767E+03 -0.1678258055E+04 0.1900224313E+02 + 29 0.1661977863E+03 -0.1678458412E+04 0.1899893443E+02 + 29 0.1661800983E+03 -0.1678482662E+04 0.1899969737E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3200000000E+02, Etot,Ep,Ek (eV) = -0.3576792553E+06 -0.3576809309E+06 0.1675558413E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3200000000E+02 0.18004E+03 0.30000E+03 0.21062E+03 0.10000E+03 0.67397E+04 + TOTAL MOMENTUM + 0.92023E+00 -0.86147E+00 0.39125E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1176257292E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731402E+03 -0.802869E+00 -0.136562E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.802837E+00 0.731354E+03 -0.268776E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.136530E+00 -0.268807E+00 0.731914E+03 + Pressure Internal(Hartree/bohr^3) + -0.4659685390E-02 0.5114891419E-05 0.8699192208E-06 + 0.5114891419E-05 -0.4659376371E-02 0.1712441528E-05 + 0.8699192208E-06 0.1712441528E-05 -0.4662947624E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997856487779604 0.998831539292230 0.005154024800692 1 1 1 + 29 0.163485648494363 0.172725999981899 0.993209941547245 1 1 1 + 29 0.160636183062912 0.995520544827400 0.249751954850016 1 1 1 + 29 0.005103604801147 0.163243600463517 0.257603100622359 1 1 1 + 29 0.993176900967574 0.001384553352602 0.488820766231183 1 1 1 + 29 0.162913859596256 0.162264758962443 0.496997378450443 1 1 1 + 29 0.171648871901510 0.996655522805803 0.741553810250251 1 1 1 + 29 0.003214745939845 0.167347179274515 0.740639878309480 1 1 1 + 29 0.997685370064524 0.327515011190189 0.003361874153969 1 1 1 + 29 0.159137819614545 0.493289983514082 0.010076964222231 1 1 1 + 29 0.172363840163319 0.333958375412492 0.262095654283825 1 1 1 + 29 0.003511028779861 0.505538084218683 0.254027011714641 1 1 1 + 29 0.001012145537492 0.334535781192151 0.507609549197865 1 1 1 + 29 0.163598831816028 0.497452998929790 0.509022769847144 1 1 1 + 29 0.174334782127374 0.334235991475811 0.744247583313974 1 1 1 + 29 0.993961057326117 0.493107305786654 0.751575940335978 1 1 1 + 29 0.998447775928637 0.673161037228303 0.995271097797736 1 1 1 + 29 0.163146373652335 0.828857498595367 0.996621088915699 1 1 1 + 29 0.169954373730776 0.666036572724298 0.260335466618477 1 1 1 + 29 0.996495793888254 0.831368324704950 0.256086927254516 1 1 1 + 29 0.997501943757797 0.664016413170302 0.506602587789620 1 1 1 + 29 0.173947332149040 0.834040876019935 0.497963725029638 1 1 1 + 29 0.159440431481453 0.663008149082017 0.758481222986194 1 1 1 + 29 0.998385974450724 0.838337795604917 0.740483310162684 1 1 1 + 29 0.336133894082181 0.006942797476360 0.005325626331945 1 1 1 + 29 0.505362576954023 0.161669557253832 0.987562431674179 1 1 1 + 29 0.504983205373835 0.994737704498514 0.242432612603085 1 1 1 + 29 0.327562278887563 0.168925174878508 0.257729737913559 1 1 1 + 29 0.336385510768879 0.001063021038810 0.500258851398265 1 1 1 + 29 0.506797087284671 0.170760079026965 0.495602811000889 1 1 1 + 29 0.506058140398900 0.996042651410737 0.739335306339161 1 1 1 + 29 0.335965524324792 0.160640469123435 0.752196277537844 1 1 1 + 29 0.328461843059871 0.325232316931297 0.009930243909939 1 1 1 + 29 0.501102152792580 0.496680668177344 0.006969789827053 1 1 1 + 29 0.503540579135609 0.332117151153022 0.238662449602179 1 1 1 + 29 0.332280736360014 0.501366965224352 0.255923659274425 1 1 1 + 29 0.337506006278521 0.338588375328329 0.495429766834423 1 1 1 + 29 0.495376522062400 0.493024857057773 0.507162195486384 1 1 1 + 29 0.503777445476389 0.337547436605128 0.753963807374724 1 1 1 + 29 0.337496279879635 0.497887984325944 0.760378423066439 1 1 1 + 29 0.338680329851103 0.671712731694411 0.011010500600660 1 1 1 + 29 0.503421543795055 0.833056577447855 0.010287621986757 1 1 1 + 29 0.496092676207069 0.667982633932761 0.256076053228654 1 1 1 + 29 0.335061236341876 0.836803866806820 0.259939563255277 1 1 1 + 29 0.337649710527039 0.661239780984524 0.508191716408685 1 1 1 + 29 0.496863669949685 0.837500005372754 0.495751364085453 1 1 1 + 29 0.494778223032942 0.661862175909141 0.759147298407149 1 1 1 + 29 0.339962859457271 0.834359548717811 0.753734400764503 1 1 1 + 29 0.661854569652603 0.001423450956330 0.990151836463741 1 1 1 + 29 0.833484003554572 0.164189713865312 0.005693698748368 1 1 1 + 29 0.829439545785980 0.003676602812433 0.240388794295072 1 1 1 + 29 0.659566244456191 0.166724278738636 0.246500867352146 1 1 1 + 29 0.670611212239099 0.003748174975905 0.495658217429240 1 1 1 + 29 0.831210818899252 0.167552904401226 0.500952299237994 1 1 1 + 29 0.826189591701142 0.994068285370319 0.745712123468441 1 1 1 + 29 0.668481630116954 0.173142008284779 0.757284080974905 1 1 1 + 29 0.672191176681789 0.329183978303225 0.001335246600147 1 1 1 + 29 0.840328453472156 0.498617756647078 0.006389870725866 1 1 1 + 29 0.825736085342356 0.328379455305575 0.245555812524089 1 1 1 + 29 0.662166172757703 0.503564315909910 0.242926860639224 1 1 1 + 29 0.661342170504411 0.338555185578706 0.509894947356028 1 1 1 + 29 0.836350613284841 0.498896360845882 0.494034606284815 1 1 1 + 29 0.837115309838520 0.338814671902034 0.752975581283722 1 1 1 + 29 0.664876076880025 0.504940774656331 0.740983717601245 1 1 1 + 29 0.672186053665006 0.665887921395668 0.992374222837272 1 1 1 + 29 0.834198491105177 0.835487562287338 0.008398420910736 1 1 1 + 29 0.831517594479631 0.672090486131374 0.247377502486112 1 1 1 + 29 0.662120444529504 0.838181999144340 0.256635999808204 1 1 1 + 29 0.672646428679469 0.662336158337536 0.497071320671146 1 1 1 + 29 0.838094632081381 0.826524642970144 0.498882176465571 1 1 1 + 29 0.831723002718696 0.670327898840943 0.756841676525354 1 1 1 + 29 0.667274108392945 0.837339348239201 0.757274299408175 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002143512220396 -0.001168460707769 0.005154024800692 1 1 1 + 29 0.163485648494363 0.172725999981899 -0.006790058452756 1 1 1 + 29 0.160636183062912 -0.004479455172601 0.249751954850016 1 1 1 + 29 0.005103604801147 0.163243600463517 0.257603100622359 1 1 1 + 29 -0.006823099032427 0.001384553352603 0.488820766231183 1 1 1 + 29 0.162913859596255 0.162264758962443 0.496997378450443 1 1 1 + 29 0.171648871901509 -0.003344477194196 0.741553810250251 1 1 1 + 29 0.003214745939845 0.167347179274514 0.740639878309480 1 1 1 + 29 -0.002314629935476 0.327515011190189 0.003361874153970 1 1 1 + 29 0.159137819614545 0.493289983514082 0.010076964222230 1 1 1 + 29 0.172363840163319 0.333958375412492 0.262095654283825 1 1 1 + 29 0.003511028779861 0.505538084218683 0.254027011714641 1 1 1 + 29 0.001012145537492 0.334535781192151 0.507609549197864 1 1 1 + 29 0.163598831816028 0.497452998929790 0.509022769847144 1 1 1 + 29 0.174334782127374 0.334235991475812 0.744247583313974 1 1 1 + 29 -0.006038942673882 0.493107305786654 0.751575940335978 1 1 1 + 29 -0.001552224071363 0.673161037228303 -0.004728902202263 1 1 1 + 29 0.163146373652336 0.828857498595368 -0.003378911084302 1 1 1 + 29 0.169954373730776 0.666036572724298 0.260335466618478 1 1 1 + 29 -0.003504206111747 0.831368324704950 0.256086927254515 1 1 1 + 29 -0.002498056242202 0.664016413170302 0.506602587789619 1 1 1 + 29 0.173947332149040 0.834040876019936 0.497963725029637 1 1 1 + 29 0.159440431481452 0.663008149082017 0.758481222986194 1 1 1 + 29 -0.001614025549276 0.838337795604917 0.740483310162684 1 1 1 + 29 0.336133894082181 0.006942797476360 0.005325626331946 1 1 1 + 29 0.505362576954023 0.161669557253832 -0.012437568325821 1 1 1 + 29 0.504983205373836 -0.005262295501486 0.242432612603085 1 1 1 + 29 0.327562278887564 0.168925174878508 0.257729737913560 1 1 1 + 29 0.336385510768879 0.001063021038810 0.500258851398265 1 1 1 + 29 0.506797087284671 0.170760079026965 0.495602811000890 1 1 1 + 29 0.506058140398900 -0.003957348589264 0.739335306339161 1 1 1 + 29 0.335965524324792 0.160640469123436 0.752196277537845 1 1 1 + 29 0.328461843059871 0.325232316931296 0.009930243909939 1 1 1 + 29 0.501102152792581 0.496680668177344 0.006969789827054 1 1 1 + 29 0.503540579135609 0.332117151153022 0.238662449602179 1 1 1 + 29 0.332280736360013 0.501366965224353 0.255923659274424 1 1 1 + 29 0.337506006278521 0.338588375328328 0.495429766834423 1 1 1 + 29 0.495376522062401 0.493024857057773 0.507162195486384 1 1 1 + 29 0.503777445476389 0.337547436605128 0.753963807374724 1 1 1 + 29 0.337496279879635 0.497887984325943 0.760378423066438 1 1 1 + 29 0.338680329851103 0.671712731694411 0.011010500600660 1 1 1 + 29 0.503421543795055 0.833056577447855 0.010287621986757 1 1 1 + 29 0.496092676207070 0.667982633932761 0.256076053228654 1 1 1 + 29 0.335061236341876 0.836803866806820 0.259939563255277 1 1 1 + 29 0.337649710527039 0.661239780984523 0.508191716408685 1 1 1 + 29 0.496863669949685 0.837500005372754 0.495751364085452 1 1 1 + 29 0.494778223032942 0.661862175909142 0.759147298407148 1 1 1 + 29 0.339962859457270 0.834359548717811 0.753734400764503 1 1 1 + 29 0.661854569652602 0.001423450956330 -0.009848163536258 1 1 1 + 29 0.833484003554571 0.164189713865311 0.005693698748367 1 1 1 + 29 0.829439545785980 0.003676602812433 0.240388794295073 1 1 1 + 29 0.659566244456191 0.166724278738636 0.246500867352146 1 1 1 + 29 0.670611212239100 0.003748174975905 0.495658217429240 1 1 1 + 29 0.831210818899253 0.167552904401226 0.500952299237995 1 1 1 + 29 0.826189591701141 -0.005931714629681 0.745712123468441 1 1 1 + 29 0.668481630116954 0.173142008284779 0.757284080974905 1 1 1 + 29 0.672191176681789 0.329183978303225 0.001335246600147 1 1 1 + 29 0.840328453472156 0.498617756647078 0.006389870725866 1 1 1 + 29 0.825736085342356 0.328379455305575 0.245555812524089 1 1 1 + 29 0.662166172757703 0.503564315909909 0.242926860639225 1 1 1 + 29 0.661342170504411 0.338555185578707 0.509894947356029 1 1 1 + 29 0.836350613284841 0.498896360845882 0.494034606284816 1 1 1 + 29 0.837115309838520 0.338814671902035 0.752975581283722 1 1 1 + 29 0.664876076880024 0.504940774656331 0.740983717601245 1 1 1 + 29 0.672186053665005 0.665887921395668 -0.007625777162728 1 1 1 + 29 0.834198491105177 0.835487562287337 0.008398420910736 1 1 1 + 29 0.831517594479631 0.672090486131374 0.247377502486113 1 1 1 + 29 0.662120444529504 0.838181999144340 0.256635999808204 1 1 1 + 29 0.672646428679469 0.662336158337536 0.497071320671146 1 1 1 + 29 0.838094632081381 0.826524642970144 0.498882176465571 1 1 1 + 29 0.831723002718696 0.670327898840943 0.756841676525354 1 1 1 + 29 0.667274108392945 0.837339348239200 0.757274299408175 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.268933900690033 -0.117922046947168 0.579574550311109 + 29 -0.020421359440629 0.715219909865469 -0.301149825311875 + 29 -0.615770354227589 -0.126655672470909 0.189889624234765 + 29 0.483448217955040 -0.592312259564901 0.476797674075498 + 29 -0.153662534341365 0.283428513372750 -0.632420021724146 + 29 -0.492378662441694 -0.179622970802962 -0.385144421642905 + 29 0.424547602713054 -0.157836372685795 -0.534551089121589 + 29 0.378440396685033 0.349820933370802 -0.489643260082561 + 29 -0.178420957899907 -0.161177971545022 -0.152164131900291 + 29 -0.486334936220406 -0.367283388139794 0.425514529900076 + 29 0.806067245340765 0.005845752249483 0.256964760109444 + 29 0.290942246158664 0.389845429949427 0.016465817550690 + 29 0.136293207599316 0.204867842613503 0.684780225704729 + 29 -0.321234969434016 -0.413975009930854 0.080738155692320 + 29 0.303016555319511 0.205105072219058 -0.280674404174175 + 29 -0.559211501426276 -0.624235195013778 -0.227860837521044 + 29 0.020134757324047 0.474219377577385 -0.368768646046960 + 29 -0.377888841195018 -0.477939037730807 -0.231055839111413 + 29 0.159812528256119 -0.158096760040891 0.315766443303016 + 29 -0.455040666487491 0.062459141328108 0.195491100420250 + 29 -0.309169964344848 -0.095364086551849 0.068588598567541 + 29 0.497735631675484 0.274249677197119 -0.387343101784850 + 29 -0.632891494211443 0.016564637204981 0.308594499980590 + 29 -0.233527755797462 0.061151258688059 -0.353297253027166 + 29 0.335370688483490 0.569671359478506 0.073622556912067 + 29 0.559880389395326 -0.476498753836055 -0.466880879962594 + 29 0.506559240413722 -0.869925075217666 -0.498158971274252 + 29 -0.548538334974609 0.480213706921449 0.157011134046030 + 29 -0.019074101551092 -0.255950262589310 0.191066295676274 + 29 0.574040103398141 0.240886718888754 -0.303091497520728 + 29 0.330557675354056 -0.416842149585561 -0.284291662166102 + 29 -0.031342400775154 -0.534068949215758 0.402976228346695 + 29 -0.522198547850524 -0.530324891716728 0.479024874717931 + 29 0.118573331893918 -0.261993889910502 0.246411275189277 + 29 0.314493785361651 0.027461170969853 -0.447478158101329 + 29 -0.084981467647640 0.089323930401904 0.385151002581248 + 29 0.054084681051678 0.658810367053719 -0.474242077840214 + 29 -0.455723426580462 -0.731283412301641 0.549691298384015 + 29 0.471440070216433 0.491455071758700 -0.326382967670509 + 29 0.617687899801421 -0.077436503151575 -0.193598594849898 + 29 0.617671931801223 0.364395041102198 0.288259739223967 + 29 0.230721440005744 0.121025927353306 0.599541402093685 + 29 -0.509926060258660 0.189550296209727 -0.052079532945493 + 29 0.258486751787191 0.138437605264112 0.641202545571653 + 29 0.441654345599786 -0.319596480394562 -0.081459080893298 + 29 -0.523126487205940 0.542142762999809 -0.468960325693261 + 29 -0.618595549880767 -0.472070053117837 0.258825157377307 + 29 0.365605039562341 0.120681591680935 -0.118987410913517 + 29 -0.548455214704533 0.123574290928877 -0.464245323545600 + 29 -0.178798955794895 0.041787418196154 0.554395990617198 + 29 0.011071398625185 0.202225681588695 -0.532204041466550 + 29 -0.516971510269901 0.108851123905955 -0.062241891959768 + 29 0.170414740789969 0.231926393578264 -0.141123877143346 + 29 0.062660952045636 -0.280514885540968 0.020847999027993 + 29 -0.659345327512985 -0.607277903063611 -0.179552482414125 + 29 -0.235301770971887 0.389245872104835 0.664060389898849 + 29 0.292310088276165 -0.655336512828677 0.276968814406513 + 29 0.466303919015813 -0.204501486650942 0.016847811908086 + 29 -0.540196713753204 -0.326075097682528 -0.626132293104604 + 29 -0.421697253669091 0.235616013497213 -0.395635785590585 + 29 -0.679594269191050 0.226355983449213 0.655864944070260 + 29 0.334063601579260 0.036881719369892 0.042668295989991 + 29 0.559962198591115 0.565780969659412 0.099581535047371 + 29 -0.374378467049367 0.247137758374331 -0.679821461794471 + 29 0.514063826857929 -0.043996687790000 -0.492315354911912 + 29 0.257653735619673 -0.102982607361007 0.403331978042200 + 29 -0.059833412242751 0.560645079934523 0.014546914343658 + 29 -0.664227829417544 0.556678300255821 0.202486617304182 + 29 0.656214549847059 -0.418637262462688 -0.134492136124845 + 29 0.727517690434174 -0.565789409625041 -0.032571341921591 + 29 -0.258048194774173 0.288596800814894 0.296798419535368 + 29 0.205177660647236 0.745837329773551 0.630545318047850 + Velocity (bohr/fs) + 29 -0.000352526811518 -0.000250933897497 -0.000812806762184 + 29 -0.003806875947459 0.001633973327091 -0.002832177679279 + 29 -0.001994247712706 -0.004143757912485 -0.001942557035518 + 29 0.002315909704961 0.000982893279690 0.002154889532746 + 29 -0.006380115689004 -0.000861012896955 -0.003325654427866 + 29 -0.000339831585982 -0.003261860258607 0.000514497722890 + 29 0.002055092035920 -0.002599729091655 -0.002402894108096 + 29 0.000809889094263 -0.002054761489085 -0.003264361041028 + 29 -0.000859228458857 -0.005535746398589 0.003794386799976 + 29 -0.004744231772723 -0.004502797419044 0.004207188930946 + 29 0.000118204982982 0.000628780146434 0.007121357350527 + 29 0.001540003644044 0.003014205874721 0.002729215383153 + 29 0.000032712817465 -0.000151716743269 0.000131381743076 + 29 -0.001284251731398 0.000268363917233 0.006184642588875 + 29 0.006608290234991 -0.000140149739295 -0.002346992401453 + 29 -0.002704660087821 -0.002947518680062 0.002839608129352 + 29 -0.001811923904358 0.003626681754462 -0.000856077741946 + 29 -0.000988750928939 -0.001402339739974 -0.000680436419252 + 29 0.002481394174013 0.000576304532381 0.005296693614605 + 29 -0.000622379704560 -0.002759058439206 0.003262016684639 + 29 -0.000317513425638 -0.002270428909831 0.004286500712416 + 29 0.004225775822777 -0.001372631859478 0.001040707198389 + 29 -0.003312992226633 -0.004234622851424 0.003808579046054 + 29 -0.000160071222254 0.005546555910570 -0.004839006272257 + 29 0.000665254771373 0.003454900232295 0.003589434289642 + 29 0.001621738972545 -0.002089445501512 -0.005674404845138 + 29 0.001686628942741 0.000749835675006 -0.002110608920038 + 29 -0.002094755750071 -0.001294251090591 0.004714926762601 + 29 0.003623498825686 0.003588854006517 -0.001434408046256 + 29 0.003131615199989 0.002610755767530 -0.001319382874526 + 29 0.004224866549889 -0.001663498774106 -0.006020550451249 + 29 0.003360089153269 -0.002658328626119 -0.001601901220343 + 29 -0.001258500767812 -0.004965596781719 0.003573021987254 + 29 0.000425607874758 -0.002222260788655 0.003416836475907 + 29 0.001601857283838 -0.001483618439550 -0.005498619214120 + 29 -0.000396303117772 0.001040754179575 0.001545248266685 + 29 0.004169555336254 0.000826946787722 0.000079091177944 + 29 -0.001810328744748 -0.002407659634517 0.000818166421670 + 29 0.000475131148329 0.000912319415057 0.005656888391543 + 29 -0.000102621958034 -0.001839740526570 0.009258377520762 + 29 0.001269399042430 0.002912540172625 0.005929622907089 + 29 0.002022556565486 -0.001236979829739 0.003064950747122 + 29 -0.000380037544135 -0.000085351867559 0.004820815666727 + 29 -0.000412133270770 0.003021000522776 0.002605015230950 + 29 0.001546532529132 -0.003885143047301 0.006566531109722 + 29 0.000580265303224 0.000588153761427 0.000571308560511 + 29 -0.001110307020561 -0.001505167142588 0.004591908594127 + 29 0.004747860323937 -0.000050831859211 0.003718254728209 + 29 -0.001286582949947 0.000774399222641 -0.003856535947187 + 29 0.001641459831256 -0.003286195196271 0.000124556819316 + 29 -0.004924131221290 0.002448262228041 -0.003403250767600 + 29 -0.004435189342825 -0.000853166614992 -0.001722483929548 + 29 0.003422356138399 0.002489897719207 -0.002228302066010 + 29 -0.003086069939540 0.003088404257088 0.000651313023351 + 29 -0.003032129846607 -0.002085685259727 -0.001789584494040 + 29 0.003906832459499 0.004529560621265 0.000773784095041 + 29 0.004023121251525 0.000179005402341 -0.001334006274386 + 29 0.004327099429365 0.000153683445428 0.004318855632208 + 29 -0.004273121102624 -0.003050282527676 0.001552976360928 + 29 -0.002165089511902 0.002393112249588 -0.002460693418490 + 29 -0.000697114327807 0.004098598238965 0.002513194638981 + 29 0.000961680932414 -0.001559992366411 -0.004990118835173 + 29 -0.000105312487363 0.001950618538277 0.001520166884976 + 29 0.000878785903890 0.003703724916802 -0.001633417725508 + 29 0.002450980202445 -0.000500901240951 -0.002114764018519 + 29 -0.000883202400120 0.003142473855813 0.003582542771361 + 29 -0.001664436983457 0.002100672723734 -0.002229288017135 + 29 -0.000122616370151 0.001377186891537 0.003539962977226 + 29 0.001523982961093 -0.001613968308387 -0.001118097904359 + 29 0.000123290164393 -0.003263088297953 -0.000789053737859 + 29 -0.000110911932662 0.001867122078175 0.003143437355237 + 29 -0.000991355860958 -0.000900721375787 0.000746555176022 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459044E+06 + 29 0.1661379094E+03 -0.1678645369E+04 0.1899887188E+02 + 29 0.1661820654E+03 -0.1678516357E+04 0.1900004830E+02 + 29 0.1661756545E+03 -0.1678450986E+04 0.1900018711E+02 + 29 0.1661952393E+03 -0.1678347668E+04 0.1900113499E+02 + 29 0.1662128878E+03 -0.1678348915E+04 0.1900058214E+02 + 29 0.1662127396E+03 -0.1678265761E+04 0.1900162308E+02 + 29 0.1661492763E+03 -0.1678611318E+04 0.1900065732E+02 + 29 0.1661524005E+03 -0.1678719325E+04 0.1899730884E+02 + 29 0.1661773613E+03 -0.1678514283E+04 0.1899933957E+02 + 29 0.1661452010E+03 -0.1678853843E+04 0.1899640661E+02 + 29 0.1662180228E+03 -0.1678235520E+04 0.1900187681E+02 + 29 0.1661712267E+03 -0.1678554418E+04 0.1899995601E+02 + 29 0.1661849474E+03 -0.1678339664E+04 0.1900083307E+02 + 29 0.1661850014E+03 -0.1678306395E+04 0.1900127802E+02 + 29 0.1661770351E+03 -0.1678499337E+04 0.1899923595E+02 + 29 0.1662339293E+03 -0.1678268672E+04 0.1900195226E+02 + 29 0.1662010152E+03 -0.1678404452E+04 0.1900060349E+02 + 29 0.1661266055E+03 -0.1678630498E+04 0.1900090141E+02 + 29 0.1661481310E+03 -0.1678661900E+04 0.1899820069E+02 + 29 0.1662047811E+03 -0.1678351011E+04 0.1899962186E+02 + 29 0.1661838768E+03 -0.1678383983E+04 0.1899995527E+02 + 29 0.1661818455E+03 -0.1678618823E+04 0.1899784707E+02 + 29 0.1661337986E+03 -0.1678798290E+04 0.1899812660E+02 + 29 0.1661546935E+03 -0.1678427552E+04 0.1900094639E+02 + 29 0.1661394160E+03 -0.1678839827E+04 0.1899592244E+02 + 29 0.1662098272E+03 -0.1678287147E+04 0.1900142714E+02 + 29 0.1662367753E+03 -0.1678190360E+04 0.1900161594E+02 + 29 0.1661701089E+03 -0.1678627034E+04 0.1899804439E+02 + 29 0.1661833519E+03 -0.1678221134E+04 0.1900280168E+02 + 29 0.1661319459E+03 -0.1678677436E+04 0.1899777288E+02 + 29 0.1662058149E+03 -0.1678302165E+04 0.1900051333E+02 + 29 0.1661373393E+03 -0.1678641592E+04 0.1899918204E+02 + 29 0.1661691450E+03 -0.1678494941E+04 0.1900074978E+02 + 29 0.1661725157E+03 -0.1678361701E+04 0.1900239549E+02 + 29 0.1661736298E+03 -0.1678425265E+04 0.1899943336E+02 + 29 0.1661868787E+03 -0.1678408471E+04 0.1899925150E+02 + 29 0.1662203181E+03 -0.1678443752E+04 0.1899882829E+02 + 29 0.1662665777E+03 -0.1678218428E+04 0.1900178099E+02 + 29 0.1661928846E+03 -0.1678347354E+04 0.1899993413E+02 + 29 0.1661609672E+03 -0.1678419150E+04 0.1900070127E+02 + 29 0.1661633674E+03 -0.1678526584E+04 0.1900126340E+02 + 29 0.1662053901E+03 -0.1678337385E+04 0.1900026800E+02 + 29 0.1661751186E+03 -0.1678474685E+04 0.1899890910E+02 + 29 0.1662120610E+03 -0.1678286022E+04 0.1900160907E+02 + 29 0.1661732671E+03 -0.1678505246E+04 0.1899918134E+02 + 29 0.1662014165E+03 -0.1678365878E+04 0.1900086229E+02 + 29 0.1661660294E+03 -0.1678473926E+04 0.1900023354E+02 + 29 0.1661463357E+03 -0.1678644581E+04 0.1899844832E+02 + 29 0.1662435211E+03 -0.1678094694E+04 0.1900158627E+02 + 29 0.1661824909E+03 -0.1678455203E+04 0.1899943346E+02 + 29 0.1661983652E+03 -0.1678429133E+04 0.1899843151E+02 + 29 0.1662141692E+03 -0.1678216677E+04 0.1900179162E+02 + 29 0.1661710093E+03 -0.1678363916E+04 0.1900008094E+02 + 29 0.1661185737E+03 -0.1678636667E+04 0.1899880453E+02 + 29 0.1661545747E+03 -0.1678489263E+04 0.1900005165E+02 + 29 0.1661946797E+03 -0.1678294837E+04 0.1900144850E+02 + 29 0.1662187551E+03 -0.1678197189E+04 0.1900132318E+02 + 29 0.1661455405E+03 -0.1678493245E+04 0.1899946186E+02 + 29 0.1661567179E+03 -0.1678682614E+04 0.1899868419E+02 + 29 0.1661354939E+03 -0.1678524931E+04 0.1900077685E+02 + 29 0.1661922117E+03 -0.1678430135E+04 0.1899960005E+02 + 29 0.1661554700E+03 -0.1678505089E+04 0.1899884380E+02 + 29 0.1661884236E+03 -0.1678342258E+04 0.1900193204E+02 + 29 0.1661975892E+03 -0.1678497987E+04 0.1899888732E+02 + 29 0.1661640987E+03 -0.1678513617E+04 0.1899960383E+02 + 29 0.1662011490E+03 -0.1678336126E+04 0.1899983399E+02 + 29 0.1661833665E+03 -0.1678223422E+04 0.1900270921E+02 + 29 0.1661837359E+03 -0.1678434848E+04 0.1899937585E+02 + 29 0.1661392074E+03 -0.1678734853E+04 0.1899788655E+02 + 29 0.1662085929E+03 -0.1678246032E+04 0.1900225389E+02 + 29 0.1661985786E+03 -0.1678449263E+04 0.1899882751E+02 + 29 0.1661811355E+03 -0.1678485187E+04 0.1899970783E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3300000000E+02, Etot,Ep,Ek (eV) = -0.3576788201E+06 -0.3576808685E+06 0.2048414454E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3300000000E+02 0.22010E+03 0.30000E+03 0.21090E+03 0.10000E+03 0.69598E+04 + TOTAL MOMENTUM + 0.10352E+01 -0.96928E+00 0.44024E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1209114579E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731345E+03 -0.839887E+00 -0.130006E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.839882E+00 0.731287E+03 -0.278408E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.129994E+00 -0.278399E+00 0.731896E+03 + Pressure Internal(Hartree/bohr^3) + -0.4659323862E-02 0.5350815889E-05 0.8282175611E-06 + 0.5350815889E-05 -0.4658949831E-02 0.1773679099E-05 + 0.8282175611E-06 0.1773679099E-05 -0.4662832130E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997840185562290 0.998819421435644 0.005085068825522 1 1 1 + 29 0.163289451618457 0.172805274077453 0.992993993967990 1 1 1 + 29 0.160537632852192 0.995307715648737 0.249599683350598 1 1 1 + 29 0.005219669411630 0.163298432336771 0.257764810330223 1 1 1 + 29 0.992848920390096 0.001338165982927 0.488570114511436 1 1 1 + 29 0.162899773599325 0.162097783788293 0.497041218438956 1 1 1 + 29 0.171751896449711 0.996522544791098 0.741373519676504 1 1 1 + 29 0.003253871364433 0.167238760375074 0.740392471781365 1 1 1 + 29 0.997642302198043 0.327230631468137 0.003657012354888 1 1 1 + 29 0.158896534494080 0.493060318418224 0.010397982468000 1 1 1 + 29 0.172364303669612 0.333990763890370 0.262643886609013 1 1 1 + 29 0.003588421303692 0.505690817555913 0.254237977994487 1 1 1 + 29 0.001012880264055 0.334526524756780 0.507612535201001 1 1 1 + 29 0.163534841384084 0.497469732712911 0.509500382838155 1 1 1 + 29 0.174673487096971 0.334227329950743 0.744068956244625 1 1 1 + 29 0.993825472363868 0.492959649790259 0.751798007957690 1 1 1 + 29 0.998354185269464 0.673344769384671 0.995208735011008 1 1 1 + 29 0.163098019576327 0.828788512846401 0.996570870642294 1 1 1 + 29 0.170081234813801 0.666067400426941 0.260741922054811 1 1 1 + 29 0.996466874552040 0.831225589824099 0.256337235784074 1 1 1 + 29 0.997487728530883 0.663899982243337 0.506933483166668 1 1 1 + 29 0.174161798240127 0.833968166051170 0.498048296936685 1 1 1 + 29 0.159273986682556 0.662789632700958 0.758772629362690 1 1 1 + 29 0.998379350704963 0.838623431828543 0.740112655961576 1 1 1 + 29 0.336165860970566 0.007117002970455 0.005602542152815 1 1 1 + 29 0.505442305597890 0.161565123968186 0.987128339573541 1 1 1 + 29 0.505066653333063 0.994782456426938 0.242274552467105 1 1 1 + 29 0.327458075148907 0.168855068090608 0.258092850529366 1 1 1 + 29 0.336572525971821 0.001249904760431 0.500145879232160 1 1 1 + 29 0.506954588827520 0.170893045374536 0.495503917336714 1 1 1 + 29 0.506273727857956 0.995959769433701 0.738872521615283 1 1 1 + 29 0.336139039909548 0.160507098006005 0.752068126398111 1 1 1 + 29 0.328400585096094 0.324979922321196 0.010201640519411 1 1 1 + 29 0.501123274906267 0.496567885953812 0.007231541843744 1 1 1 + 29 0.503620997178645 0.332040441646393 0.238241753330861 1 1 1 + 29 0.332260890894033 0.501420017900696 0.256039166280603 1 1 1 + 29 0.337720673095590 0.338626421237407 0.495440856632533 1 1 1 + 29 0.495286339039293 0.492905792353864 0.507219728888806 1 1 1 + 29 0.503798655868603 0.337591055109460 0.754404859522555 1 1 1 + 29 0.337486670661057 0.497793640866862 0.761096703480485 1 1 1 + 29 0.338741482711470 0.671860399475216 0.011466209349723 1 1 1 + 29 0.503524244811966 0.832991934480665 0.010518449663304 1 1 1 + 29 0.496076639212059 0.667976907306320 0.256449549406661 1 1 1 + 29 0.335038174230404 0.836958707452141 0.260134372477236 1 1 1 + 29 0.337726386580122 0.661041638162802 0.508700573430396 1 1 1 + 29 0.496897252809501 0.837526550824311 0.495800477677881 1 1 1 + 29 0.494725281796154 0.661787845824752 0.759499826795361 1 1 1 + 29 0.340205175398180 0.834356083724860 0.754023301433751 1 1 1 + 29 0.661792046835985 0.001462527032358 0.989858351587965 1 1 1 + 29 0.833569911299468 0.164019936369250 0.005697523474260 1 1 1 + 29 0.829185506406200 0.003801458726482 0.240131089044208 1 1 1 + 29 0.659341112288308 0.166679516012878 0.246368264151786 1 1 1 + 29 0.670786529334849 0.003874970687067 0.495487309740063 1 1 1 + 29 0.831051216993741 0.167714149093895 0.501002467897312 1 1 1 + 29 0.826037817239481 0.993964959922685 0.745575558876843 1 1 1 + 29 0.668684769278997 0.173372900215474 0.757336982008749 1 1 1 + 29 0.672396626409061 0.329197790091013 0.001229141315576 1 1 1 + 29 0.840548364976439 0.498627111954942 0.006723811517976 1 1 1 + 29 0.825519474143179 0.328224415679089 0.245682517885452 1 1 1 + 29 0.662057455172289 0.503686094127990 0.242740642427011 1 1 1 + 29 0.661310965943874 0.338764988927550 0.510082499414583 1 1 1 + 29 0.836397877483194 0.498815646522699 0.493648111043978 1 1 1 + 29 0.837105965251461 0.338911321271623 0.753092141332973 1 1 1 + 29 0.664924016463743 0.505130067192070 0.740864478386429 1 1 1 + 29 0.672308870588549 0.665862394875123 0.992215779998505 1 1 1 + 29 0.834151139430000 0.835650354997736 0.008671347501048 1 1 1 + 29 0.831432169285832 0.672194910434196 0.247204886746342 1 1 1 + 29 0.662118762311640 0.838249137394096 0.256907737624515 1 1 1 + 29 0.672720442361138 0.662255843438210 0.496986231616973 1 1 1 + 29 0.838095906771483 0.826360303046736 0.498821474729218 1 1 1 + 29 0.831719085715102 0.670422178884573 0.757081749538312 1 1 1 + 29 0.667221545414659 0.837287681525581 0.757325445257484 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002159814437710 -0.001180578564356 0.005085068825523 1 1 1 + 29 0.163289451618456 0.172805274077453 -0.007006006032010 1 1 1 + 29 0.160537632852192 -0.004692284351263 0.249599683350598 1 1 1 + 29 0.005219669411630 0.163298432336771 0.257764810330222 1 1 1 + 29 -0.007151079609905 0.001338165982927 0.488570114511435 1 1 1 + 29 0.162899773599324 0.162097783788293 0.497041218438956 1 1 1 + 29 0.171751896449711 -0.003477455208901 0.741373519676505 1 1 1 + 29 0.003253871364432 0.167238760375073 0.740392471781365 1 1 1 + 29 -0.002357697801958 0.327230631468137 0.003657012354888 1 1 1 + 29 0.158896534494080 0.493060318418224 0.010397982467999 1 1 1 + 29 0.172364303669612 0.333990763890370 0.262643886609013 1 1 1 + 29 0.003588421303692 0.505690817555914 0.254237977994487 1 1 1 + 29 0.001012880264055 0.334526524756780 0.507612535201000 1 1 1 + 29 0.163534841384084 0.497469732712911 0.509500382838155 1 1 1 + 29 0.174673487096971 0.334227329950743 0.744068956244625 1 1 1 + 29 -0.006174527636132 0.492959649790259 0.751798007957690 1 1 1 + 29 -0.001645814730536 0.673344769384671 -0.004791264988991 1 1 1 + 29 0.163098019576328 0.828788512846401 -0.003429129357707 1 1 1 + 29 0.170081234813801 0.666067400426941 0.260741922054811 1 1 1 + 29 -0.003533125447960 0.831225589824099 0.256337235784073 1 1 1 + 29 -0.002512271469116 0.663899982243337 0.506933483166667 1 1 1 + 29 0.174161798240127 0.833968166051171 0.498048296936685 1 1 1 + 29 0.159273986682555 0.662789632700958 0.758772629362690 1 1 1 + 29 -0.001620649295037 0.838623431828543 0.740112655961577 1 1 1 + 29 0.336165860970566 0.007117002970455 0.005602542152815 1 1 1 + 29 0.505442305597890 0.161565123968185 -0.012871660426458 1 1 1 + 29 0.505066653333063 -0.005217543573062 0.242274552467106 1 1 1 + 29 0.327458075148908 0.168855068090608 0.258092850529366 1 1 1 + 29 0.336572525971821 0.001249904760431 0.500145879232160 1 1 1 + 29 0.506954588827520 0.170893045374535 0.495503917336714 1 1 1 + 29 0.506273727857956 -0.004040230566299 0.738872521615283 1 1 1 + 29 0.336139039909548 0.160507098006005 0.752068126398111 1 1 1 + 29 0.328400585096094 0.324979922321196 0.010201640519410 1 1 1 + 29 0.501123274906268 0.496567885953812 0.007231541843744 1 1 1 + 29 0.503620997178645 0.332040441646394 0.238241753330861 1 1 1 + 29 0.332260890894032 0.501420017900696 0.256039166280602 1 1 1 + 29 0.337720673095590 0.338626421237407 0.495440856632533 1 1 1 + 29 0.495286339039294 0.492905792353864 0.507219728888806 1 1 1 + 29 0.503798655868602 0.337591055109460 0.754404859522555 1 1 1 + 29 0.337486670661057 0.497793640866862 0.761096703480484 1 1 1 + 29 0.338741482711470 0.671860399475215 0.011466209349723 1 1 1 + 29 0.503524244811966 0.832991934480664 0.010518449663304 1 1 1 + 29 0.496076639212060 0.667976907306320 0.256449549406661 1 1 1 + 29 0.335038174230404 0.836958707452141 0.260134372477236 1 1 1 + 29 0.337726386580122 0.661041638162802 0.508700573430397 1 1 1 + 29 0.496897252809501 0.837526550824311 0.495800477677880 1 1 1 + 29 0.494725281796154 0.661787845824753 0.759499826795360 1 1 1 + 29 0.340205175398179 0.834356083724860 0.754023301433751 1 1 1 + 29 0.661792046835984 0.001462527032358 -0.010141648412034 1 1 1 + 29 0.833569911299468 0.164019936369249 0.005697523474260 1 1 1 + 29 0.829185506406201 0.003801458726482 0.240131089044208 1 1 1 + 29 0.659341112288308 0.166679516012879 0.246368264151786 1 1 1 + 29 0.670786529334850 0.003874970687067 0.495487309740063 1 1 1 + 29 0.831051216993741 0.167714149093895 0.501002467897313 1 1 1 + 29 0.826037817239480 -0.006035040077315 0.745575558876843 1 1 1 + 29 0.668684769278997 0.173372900215475 0.757336982008748 1 1 1 + 29 0.672396626409060 0.329197790091013 0.001229141315576 1 1 1 + 29 0.840548364976439 0.498627111954942 0.006723811517976 1 1 1 + 29 0.825519474143179 0.328224415679089 0.245682517885452 1 1 1 + 29 0.662057455172289 0.503686094127990 0.242740642427012 1 1 1 + 29 0.661310965943874 0.338764988927551 0.510082499414584 1 1 1 + 29 0.836397877483194 0.498815646522698 0.493648111043979 1 1 1 + 29 0.837105965251461 0.338911321271624 0.753092141332974 1 1 1 + 29 0.664924016463743 0.505130067192070 0.740864478386429 1 1 1 + 29 0.672308870588548 0.665862394875122 -0.007784220001495 1 1 1 + 29 0.834151139430001 0.835650354997735 0.008671347501048 1 1 1 + 29 0.831432169285832 0.672194910434196 0.247204886746342 1 1 1 + 29 0.662118762311640 0.838249137394096 0.256907737624515 1 1 1 + 29 0.672720442361138 0.662255843438210 0.496986231616973 1 1 1 + 29 0.838095906771483 0.826360303046736 0.498821474729218 1 1 1 + 29 0.831719085715102 0.670422178884573 0.757081749538312 1 1 1 + 29 0.667221545414659 0.837287681525580 0.757325445257484 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.269681471415260 -0.115249206694119 0.573160415354187 + 29 -0.036937140040847 0.724552763459119 -0.306035032095142 + 29 -0.613653845862374 -0.137065498252073 0.178469799659285 + 29 0.493836535967377 -0.580789055289454 0.479293962818922 + 29 -0.164337857850874 0.274778196630260 -0.630134021793721 + 29 -0.489123794718215 -0.178509616414699 -0.387412076240797 + 29 0.420560249997870 -0.164653468536189 -0.542559078151725 + 29 0.383329960339945 0.343455129621104 -0.493569783437371 + 29 -0.170384804920063 -0.176432832056258 -0.143168702695219 + 29 -0.497070033616356 -0.370863883688984 0.434400426535216 + 29 0.800018722814083 0.008951966026889 0.271168404765482 + 29 0.288206583622869 0.391886124145784 0.018355948320714 + 29 0.137717520145477 0.204677840069691 0.673661826722339 + 29 -0.330921903114041 -0.412368965024770 0.093842678382918 + 29 0.322797926528235 0.215321486741948 -0.287933703129771 + 29 -0.566531898239684 -0.626178224017869 -0.224256559532846 + 29 0.016818770018519 0.477396822428569 -0.373596139633098 + 29 -0.378161392971227 -0.480231829096756 -0.229671119196659 + 29 0.164464098218288 -0.155811846520974 0.324315960938782 + 29 -0.456474527438691 0.055645109321728 0.204691344042599 + 29 -0.305672648014809 -0.101754086530307 0.073945605736014 + 29 0.501014223913698 0.270531818951551 -0.394042767420068 + 29 -0.639484403167618 0.004968936606762 0.309319877353777 + 29 -0.236765533208084 0.082346869619778 -0.369875801454201 + 29 0.338905004025716 0.577667559619926 0.086075081197781 + 29 0.559919178568545 -0.481149543084425 -0.474784842219936 + 29 0.509428145168705 -0.867124052649690 -0.506816119231288 + 29 -0.548340978979727 0.471075260721782 0.170816310474691 + 29 -0.011801692430141 -0.236572346767764 0.183799135852411 + 29 0.573679969541151 0.239215155976919 -0.312803502991581 + 29 0.335896011569738 -0.430074258171083 -0.300845073170929 + 29 -0.020992451676355 -0.537174767455447 0.396766995904076 + 29 -0.517585111442739 -0.534688350048252 0.480914522000985 + 29 0.120197420044504 -0.278701743517799 0.253918805008405 + 29 0.315947843942762 0.028635896216553 -0.463996276418038 + 29 -0.082247002708512 0.096052504763421 0.385596022978005 + 29 0.059769726664947 0.658628277563235 -0.477224769545362 + 29 -0.461875072865678 -0.737179875589215 0.540675550107104 + 29 0.467501450429750 0.489494598792837 -0.309703533628420 + 29 0.614795284031520 -0.085371991027258 -0.179330611832198 + 29 0.621996487355493 0.372045684880332 0.296995521034056 + 29 0.230084664436261 0.117228544983224 0.599786054437287 + 29 -0.505243154743443 0.184935431703365 -0.047309359460117 + 29 0.248944608452448 0.147655914097738 0.645158686351754 + 29 0.446804326875685 -0.330455090163787 -0.075378841298000 + 29 -0.519362572779960 0.543779431730647 -0.462404067354640 + 29 -0.622962916628870 -0.468880396962903 0.261499000796176 + 29 0.376271828199960 0.113627875716210 -0.112162488372189 + 29 -0.549025381023941 0.127557609601325 -0.470464843820013 + 29 -0.173243682538051 0.032447732427493 0.557575430816374 + 29 -0.010310771463140 0.202751822255215 -0.543868993303690 + 29 -0.533239618518760 0.101384309188310 -0.055183502001181 + 29 0.181623896817808 0.237155492380790 -0.145767523215244 + 29 0.052076171600990 -0.276464245943826 0.023503983975100 + 29 -0.665461448595136 -0.613678739502740 -0.181505304060510 + 29 -0.223160909967267 0.401531828332997 0.671768168321681 + 29 0.296963386923584 -0.656913173817192 0.269422466909994 + 29 0.474724953225726 -0.199176029598985 0.016967742187428 + 29 -0.546794098887901 -0.331344007839025 -0.618947260731043 + 29 -0.431402770861345 0.243361307447763 -0.403458486128949 + 29 -0.676766658684019 0.232826802124276 0.661070286970762 + 29 0.338301372379760 0.033646266593766 0.031187989120960 + 29 0.553428672305958 0.568825520568754 0.103392096741046 + 29 -0.372064081763624 0.253515555877064 -0.684458017777663 + 29 0.520845208012180 -0.043543096866127 -0.500534094622927 + 29 0.259498696093606 -0.100905221499685 0.416652616156164 + 29 -0.066056412106493 0.569357603096414 0.005674337152142 + 29 -0.660528511827806 0.561278078302518 0.212331722919740 + 29 0.656107932939739 -0.420078817351126 -0.137760802959530 + 29 0.734980080470878 -0.568132811934926 -0.037241242521560 + 29 -0.264468672966969 0.288891820816520 0.306170232380280 + 29 0.202436574565028 0.748871010146709 0.635010306221978 + Velocity (bohr/fs) + 29 -0.000314483881974 -0.000246752665670 -0.001090097610611 + 29 -0.004273900710005 0.001618718368649 -0.003093579462463 + 29 -0.002056081463831 -0.004621429272091 -0.002241478337034 + 29 0.002456376678385 0.001284545257836 0.002278463295260 + 29 -0.007129004225551 -0.001053705346190 -0.003548832029813 + 29 -0.000232693478356 -0.003614924663092 0.000696557119496 + 29 0.002183110597700 -0.002875476011241 -0.002539015806952 + 29 0.000794990274551 -0.002417232176912 -0.003522457954003 + 29 -0.000913443414124 -0.006176119921159 0.004313610904175 + 29 -0.005187247638552 -0.004953024048612 0.004601910761102 + 29 -0.000111835394013 0.000705106931555 0.007930853039058 + 29 0.001644188274403 0.003271750921341 0.003064993762781 + 29 -0.000004965891546 -0.000233104086157 -0.000059263884293 + 29 -0.001345345029957 0.000427861255135 0.006930962911949 + 29 0.007338775478902 -0.000221750040034 -0.002553637900849 + 29 -0.002871082180978 -0.003125288994868 0.003263406313523 + 29 -0.002044003531314 0.003934876289424 -0.000849909351690 + 29 -0.000997077441089 -0.001431545965180 -0.000695246703186 + 29 0.002742079721400 0.000696177316494 0.005861086025771 + 29 -0.000561221356588 -0.003121876754007 0.003608691045124 + 29 -0.000263475467810 -0.002524131441700 0.004800483823285 + 29 0.004601658181927 -0.001627217975638 0.001289875956074 + 29 -0.003533090228607 -0.004767131071746 0.004190372005649 + 29 -0.000108390205642 0.006217868651115 -0.005333533409312 + 29 0.000645616817785 0.003711792507591 0.004013684687046 + 29 0.001653728010685 -0.002204603056704 -0.006240032195281 + 29 0.001742551592077 0.001108322740924 -0.002221197444375 + 29 -0.002189354193910 -0.001601004791358 0.005254208857073 + 29 0.004081055277853 0.004112448787207 -0.001670814660248 + 29 0.003348046531898 0.002863856202131 -0.001390394060080 + 29 0.004651286653256 -0.001742301932077 -0.006683782819099 + 29 0.003787996709458 -0.002827267702981 -0.001924003900574 + 29 -0.001257290475605 -0.005423838523148 0.003873241651620 + 29 0.000442403161437 -0.002417572494259 0.003767594236092 + 29 0.001705953649191 -0.001677585808239 -0.006046879603512 + 29 -0.000420341092715 0.001142566753922 0.001620883337483 + 29 0.004673294707218 0.000729480127377 0.000234006263209 + 29 -0.001896708153682 -0.002484723569855 0.000754214623107 + 29 0.000391389724635 0.000876812761611 0.006460820892332 + 29 -0.000303312701620 -0.002044847151309 0.010472296791202 + 29 0.001239082653119 0.003164283064045 0.006581473454783 + 29 0.002205087486874 -0.001427889277240 0.003265184195456 + 29 -0.000272792442312 -0.000153101065307 0.005438451237662 + 29 -0.000540986968671 0.003354944061518 0.002734501393224 + 29 0.001604385500936 -0.004271606041750 0.007411095941312 + 29 0.000811689458909 0.000496133410343 0.000784674781128 + 29 -0.001059819862328 -0.001549849198148 0.005086474408905 + 29 0.005228145419352 -0.000092900040584 0.004218180852905 + 29 -0.001280087601206 0.000832900838908 -0.004196033681535 + 29 0.001900264090397 -0.003708206015062 -0.000029372629236 + 29 -0.005539644997750 0.002692505972374 -0.003664551049933 + 29 -0.004829399188752 -0.000991837754424 -0.001919853977525 + 29 0.003796407554440 0.002729573567436 -0.002463055765178 + 29 -0.003489243571958 0.003559279875464 0.000725950965514 + 29 -0.003209134857684 -0.002160237198971 -0.001958203995143 + 29 0.004464975189032 0.004975109633373 0.000666870232652 + 29 0.004436092508461 0.000401400919587 -0.001584010499486 + 29 0.004724443118130 0.000234422103367 0.004853454141538 + 29 -0.004641470051681 -0.003331285037903 0.001936846526847 + 29 -0.002305636875409 0.002619183899033 -0.002646416164330 + 29 -0.000577488873877 0.004540831820785 0.002626545091679 + 29 0.000979380359174 -0.001765704319174 -0.005625021330436 + 29 -0.000288186428708 0.002021452607261 0.001679212190838 + 29 0.001102392043369 0.004090287554100 -0.001629600638826 + 29 0.002599544157358 -0.000550158283495 -0.002227720122464 + 29 -0.001072410163996 0.003566285721158 0.003905285394531 + 29 -0.001853262341088 0.002190961703846 -0.002510977634097 + 29 0.000063990057893 0.001378893762540 0.003919143005127 + 29 0.001514408887080 -0.001687831313848 -0.001216334133344 + 29 -0.000084227764697 -0.003498053786133 -0.000877025033335 + 29 -0.000045126830724 0.002012441699078 0.003444381772701 + 29 -0.001177383468521 -0.001241125896667 0.000646949946999 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661381158E+03 -0.1678657220E+04 0.1899888444E+02 + 29 0.1661834205E+03 -0.1678529330E+04 0.1900006461E+02 + 29 0.1661754730E+03 -0.1678448228E+04 0.1900015481E+02 + 29 0.1661956511E+03 -0.1678356537E+04 0.1900123108E+02 + 29 0.1662132256E+03 -0.1678350719E+04 0.1900060879E+02 + 29 0.1662142324E+03 -0.1678260986E+04 0.1900169898E+02 + 29 0.1661496316E+03 -0.1678617316E+04 0.1900071241E+02 + 29 0.1661531027E+03 -0.1678730114E+04 0.1899722222E+02 + 29 0.1661784303E+03 -0.1678507999E+04 0.1899927549E+02 + 29 0.1661456858E+03 -0.1678849337E+04 0.1899625429E+02 + 29 0.1662183735E+03 -0.1678235632E+04 0.1900193221E+02 + 29 0.1661732133E+03 -0.1678550308E+04 0.1899996137E+02 + 29 0.1661848552E+03 -0.1678340959E+04 0.1900084988E+02 + 29 0.1661862171E+03 -0.1678290891E+04 0.1900126248E+02 + 29 0.1661780201E+03 -0.1678492195E+04 0.1899910671E+02 + 29 0.1662352086E+03 -0.1678278458E+04 0.1900206658E+02 + 29 0.1662024502E+03 -0.1678404589E+04 0.1900061895E+02 + 29 0.1661265262E+03 -0.1678628518E+04 0.1900092628E+02 + 29 0.1661485527E+03 -0.1678653578E+04 0.1899809328E+02 + 29 0.1662056196E+03 -0.1678355137E+04 0.1899959496E+02 + 29 0.1661846198E+03 -0.1678378360E+04 0.1899992134E+02 + 29 0.1661831915E+03 -0.1678623870E+04 0.1899779192E+02 + 29 0.1661348618E+03 -0.1678797513E+04 0.1899806490E+02 + 29 0.1661547589E+03 -0.1678418518E+04 0.1900089082E+02 + 29 0.1661402305E+03 -0.1678856748E+04 0.1899586236E+02 + 29 0.1662112398E+03 -0.1678262864E+04 0.1900143059E+02 + 29 0.1662379383E+03 -0.1678187053E+04 0.1900162355E+02 + 29 0.1661717171E+03 -0.1678625640E+04 0.1899802062E+02 + 29 0.1661843502E+03 -0.1678215624E+04 0.1900292117E+02 + 29 0.1661323714E+03 -0.1678672501E+04 0.1899769265E+02 + 29 0.1662074037E+03 -0.1678291946E+04 0.1900052396E+02 + 29 0.1661373774E+03 -0.1678638799E+04 0.1899920637E+02 + 29 0.1661690228E+03 -0.1678490998E+04 0.1900076184E+02 + 29 0.1661749728E+03 -0.1678356976E+04 0.1900250454E+02 + 29 0.1661747268E+03 -0.1678418454E+04 0.1899934995E+02 + 29 0.1661872160E+03 -0.1678418471E+04 0.1899927722E+02 + 29 0.1662225034E+03 -0.1678449545E+04 0.1899883140E+02 + 29 0.1662679252E+03 -0.1678226642E+04 0.1900185681E+02 + 29 0.1661926713E+03 -0.1678344694E+04 0.1899985921E+02 + 29 0.1661612982E+03 -0.1678417184E+04 0.1900068057E+02 + 29 0.1661640220E+03 -0.1678518058E+04 0.1900125537E+02 + 29 0.1662058564E+03 -0.1678343863E+04 0.1900027026E+02 + 29 0.1661754671E+03 -0.1678470244E+04 0.1899885671E+02 + 29 0.1662133328E+03 -0.1678283119E+04 0.1900162486E+02 + 29 0.1661739591E+03 -0.1678514646E+04 0.1899920206E+02 + 29 0.1662022051E+03 -0.1678362414E+04 0.1900083689E+02 + 29 0.1661668054E+03 -0.1678469252E+04 0.1900024382E+02 + 29 0.1661460200E+03 -0.1678646069E+04 0.1899834159E+02 + 29 0.1662448061E+03 -0.1678081643E+04 0.1900161044E+02 + 29 0.1661839717E+03 -0.1678460157E+04 0.1899947139E+02 + 29 0.1662002352E+03 -0.1678421128E+04 0.1899840476E+02 + 29 0.1662162718E+03 -0.1678207120E+04 0.1900183289E+02 + 29 0.1661730874E+03 -0.1678363301E+04 0.1900010023E+02 + 29 0.1661187749E+03 -0.1678630757E+04 0.1899880977E+02 + 29 0.1661553263E+03 -0.1678480315E+04 0.1900001321E+02 + 29 0.1661961484E+03 -0.1678287183E+04 0.1900151574E+02 + 29 0.1662201236E+03 -0.1678194666E+04 0.1900134621E+02 + 29 0.1661453985E+03 -0.1678488850E+04 0.1899944374E+02 + 29 0.1661574608E+03 -0.1678684376E+04 0.1899865792E+02 + 29 0.1661360865E+03 -0.1678516324E+04 0.1900078440E+02 + 29 0.1661929629E+03 -0.1678433276E+04 0.1899962408E+02 + 29 0.1661556785E+03 -0.1678513270E+04 0.1899882622E+02 + 29 0.1661890564E+03 -0.1678340264E+04 0.1900202805E+02 + 29 0.1661985129E+03 -0.1678503613E+04 0.1899886379E+02 + 29 0.1661660118E+03 -0.1678515435E+04 0.1899964489E+02 + 29 0.1662021944E+03 -0.1678337427E+04 0.1899982088E+02 + 29 0.1661845585E+03 -0.1678209180E+04 0.1900275731E+02 + 29 0.1661847163E+03 -0.1678437151E+04 0.1899941664E+02 + 29 0.1661401336E+03 -0.1678736146E+04 0.1899789261E+02 + 29 0.1662102186E+03 -0.1678239509E+04 0.1900233969E+02 + 29 0.1661997568E+03 -0.1678453360E+04 0.1899881832E+02 + 29 0.1661821209E+03 -0.1678484617E+04 0.1899971079E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3400000000E+02, Etot,Ep,Ek (eV) = -0.3576782655E+06 -0.3576807969E+06 0.2531334097E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3400000000E+02 0.27199E+03 0.30000E+03 0.21270E+03 0.10000E+03 0.72318E+04 + TOTAL MOMENTUM + 0.11684E+01 -0.10941E+01 0.49697E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1220633220E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731123E+03 -0.877888E+00 -0.131790E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.877874E+00 0.731045E+03 -0.292850E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.131752E+00 -0.292860E+00 0.731712E+03 + Pressure Internal(Hartree/bohr^3) + -0.4657907377E-02 0.5592886045E-05 0.8394990735E-06 + 0.5592886045E-05 -0.4657409659E-02 0.1865748970E-05 + 0.8394990735E-06 0.1865748970E-05 -0.4661661952E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997825825466425 0.998807480801649 0.004994597324842 1 1 1 + 29 0.163068941344720 0.172883825716103 0.992757503563492 1 1 1 + 29 0.160435714239614 0.995069953494115 0.249424137203261 1 1 1 + 29 0.005343102579302 0.163368844176299 0.257936327343014 1 1 1 + 29 0.992481820002388 0.001281816630070 0.488301747266993 1 1 1 + 29 0.162891171882458 0.161912302259599 0.497099250376649 1 1 1 + 29 0.171861726119764 0.996375162663205 0.741182477557377 1 1 1 + 29 0.003292257832091 0.167111498102019 0.740124716570820 1 1 1 + 29 0.997596308940439 0.326912836852780 0.003992742519841 1 1 1 + 29 0.158632060748202 0.492807061548072 0.010749996627387 1 1 1 + 29 0.172352936164506 0.334027123640301 0.263255546635701 1 1 1 + 29 0.003671337840785 0.505857081334732 0.254475269021452 1 1 1 + 29 0.001011661360939 0.334513053443917 0.507600881816715 1 1 1 + 29 0.163467660099426 0.497494715585409 0.510036427625584 1 1 1 + 29 0.175050315879602 0.334214370751937 0.743874112130474 1 1 1 + 29 0.993681125583851 0.492802588771162 0.752053215605798 1 1 1 + 29 0.998248484708932 0.673544689351743 0.995146798009055 1 1 1 + 29 0.163049158174803 0.828717922250663 0.996519408638720 1 1 1 + 29 0.170221727677985 0.666104450310814 0.261192654215007 1 1 1 + 29 0.996441074565628 0.831063940384404 0.256614700638149 1 1 1 + 29 0.997476254786845 0.663770309273706 0.507304661632687 1 1 1 + 29 0.174395995792566 0.833882221570409 0.498152370216852 1 1 1 + 29 0.159095953671019 0.662543351760865 0.759094067583986 1 1 1 + 29 0.998375406359252 0.838944040461376 0.739703277475220 1 1 1 + 29 0.336196841998418 0.007304698835529 0.005912630295885 1 1 1 + 29 0.505523816143320 0.161454607511621 0.986649822956917 1 1 1 + 29 0.505153104900359 0.994845766440425 0.242107761049910 1 1 1 + 29 0.327348815916005 0.168769076225676 0.258498169334299 1 1 1 + 29 0.336783415406296 0.001463986556834 0.500014493680844 1 1 1 + 29 0.507123523255426 0.171039306233199 0.495399464976390 1 1 1 + 29 0.506511642839635 0.995872776226170 0.738357798808093 1 1 1 + 29 0.336334855626280 0.160364809311538 0.751914890731373 1 1 1 + 29 0.328339256700030 0.324703490352379 0.010496707989724 1 1 1 + 29 0.501145287290292 0.496444953823761 0.007520802904448 1 1 1 + 29 0.503706910347027 0.331953585818246 0.237778089575548 1 1 1 + 29 0.332239752923451 0.501478365972196 0.256160714503815 1 1 1 + 29 0.337961654513944 0.338659499953168 0.495463990400747 1 1 1 + 29 0.495191592205097 0.492782595445560 0.507272499859534 1 1 1 + 29 0.503815606142165 0.337632926224904 0.754908706580768 1 1 1 + 29 0.337466706761325 0.497688610852928 0.761910003199732 1 1 1 + 29 0.338801140940454 0.672021250648348 0.011973045321471 1 1 1 + 29 0.503636540769416 0.832917357631791 0.010765157272952 1 1 1 + 29 0.496066078827113 0.667967706513324 0.256871430215915 1 1 1 + 29 0.335008489880738 0.837130975289666 0.260339485840726 1 1 1 + 29 0.337806138800503 0.660823297566019 0.509275593951115 1 1 1 + 29 0.496942810019558 0.837548378592745 0.495866123276281 1 1 1 + 29 0.494674890142468 0.661711064948555 0.759891198557088 1 1 1 + 29 0.340472605874756 0.834350490924067 0.754351312424071 1 1 1 + 29 0.661729760563252 0.001504659144837 0.989538163842214 1 1 1 + 29 0.833669280117227 0.163828162190701 0.005689402982472 1 1 1 + 29 0.828899428026192 0.003939123297880 0.239852851349850 1 1 1 + 29 0.659095375966963 0.166627574132798 0.246220087474586 1 1 1 + 29 0.670981363601575 0.004014309567746 0.495297993941274 1 1 1 + 29 0.830870616156620 0.167899935713445 0.501058470033064 1 1 1 + 29 0.825876699678116 0.993857661318237 0.745425734876168 1 1 1 + 29 0.668916967110135 0.173627083604762 0.757381611174839 1 1 1 + 29 0.672623697601245 0.329223115064796 0.001103584047002 1 1 1 + 29 0.840789088699549 0.498640612902554 0.007099691512006 1 1 1 + 29 0.825283540024478 0.328054653587664 0.245839077572903 1 1 1 + 29 0.661941372174897 0.503819687461804 0.242539820575088 1 1 1 + 29 0.661285865091882 0.338997918625971 0.510279081263023 1 1 1 + 29 0.836446103289308 0.498724203918551 0.493211943301630 1 1 1 + 29 0.837087211538297 0.339011764396985 0.753221167145386 1 1 1 + 29 0.664983560576383 0.505339579444636 0.740745387460934 1 1 1 + 29 0.672439510333676 0.665834280727407 0.992048417338236 1 1 1 + 29 0.834093930654898 0.835835276672512 0.008969571408507 1 1 1 + 29 0.831336900607664 0.672304105835839 0.247010270394031 1 1 1 + 29 0.662126683587554 0.838316441876737 0.257209176990427 1 1 1 + 29 0.672794084194547 0.662171594061575 0.496893431022751 1 1 1 + 29 0.838086419838250 0.826183581227857 0.498753910991030 1 1 1 + 29 0.831718602833374 0.670524112768488 0.757345419572341 1 1 1 + 29 0.667159313000517 0.837218337932729 0.757368916253535 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002174174533575 -0.001192519198351 0.004994597324843 1 1 1 + 29 0.163068941344720 0.172883825716103 -0.007242496436509 1 1 1 + 29 0.160435714239614 -0.004930046505886 0.249424137203261 1 1 1 + 29 0.005343102579302 0.163368844176298 0.257936327343014 1 1 1 + 29 -0.007518179997613 0.001281816630070 0.488301747266993 1 1 1 + 29 0.162891171882458 0.161912302259599 0.497099250376649 1 1 1 + 29 0.171861726119763 -0.003624837336795 0.741182477557378 1 1 1 + 29 0.003292257832091 0.167111498102018 0.740124716570820 1 1 1 + 29 -0.002403691059561 0.326912836852780 0.003992742519842 1 1 1 + 29 0.158632060748202 0.492807061548072 0.010749996627387 1 1 1 + 29 0.172352936164506 0.334027123640300 0.263255546635701 1 1 1 + 29 0.003671337840785 0.505857081334733 0.254475269021451 1 1 1 + 29 0.001011661360940 0.334513053443917 0.507600881816714 1 1 1 + 29 0.163467660099426 0.497494715585409 0.510036427625584 1 1 1 + 29 0.175050315879603 0.334214370751938 0.743874112130474 1 1 1 + 29 -0.006318874416148 0.492802588771162 0.752053215605798 1 1 1 + 29 -0.001751515291068 0.673544689351743 -0.004853201990943 1 1 1 + 29 0.163049158174803 0.828717922250663 -0.003480591361281 1 1 1 + 29 0.170221727677985 0.666104450310814 0.261192654215007 1 1 1 + 29 -0.003558925434373 0.831063940384404 0.256614700638149 1 1 1 + 29 -0.002523745213154 0.663770309273707 0.507304661632687 1 1 1 + 29 0.174395995792566 0.833882221570410 0.498152370216851 1 1 1 + 29 0.159095953671018 0.662543351760865 0.759094067583986 1 1 1 + 29 -0.001624593640747 0.838944040461376 0.739703277475221 1 1 1 + 29 0.336196841998418 0.007304698835529 0.005912630295885 1 1 1 + 29 0.505523816143320 0.161454607511620 -0.013350177043083 1 1 1 + 29 0.505153104900360 -0.005154233559575 0.242107761049911 1 1 1 + 29 0.327348815916006 0.168769076225676 0.258498169334299 1 1 1 + 29 0.336783415406296 0.001463986556834 0.500014493680844 1 1 1 + 29 0.507123523255425 0.171039306233199 0.495399464976391 1 1 1 + 29 0.506511642839636 -0.004127223773831 0.738357798808093 1 1 1 + 29 0.336334855626279 0.160364809311539 0.751914890731373 1 1 1 + 29 0.328339256700030 0.324703490352379 0.010496707989724 1 1 1 + 29 0.501145287290293 0.496444953823761 0.007520802904448 1 1 1 + 29 0.503706910347028 0.331953585818246 0.237778089575548 1 1 1 + 29 0.332239752923451 0.501478365972196 0.256160714503814 1 1 1 + 29 0.337961654513944 0.338659499953168 0.495463990400746 1 1 1 + 29 0.495191592205099 0.492782595445560 0.507272499859534 1 1 1 + 29 0.503815606142164 0.337632926224904 0.754908706580768 1 1 1 + 29 0.337466706761325 0.497688610852928 0.761910003199731 1 1 1 + 29 0.338801140940454 0.672021250648348 0.011973045321471 1 1 1 + 29 0.503636540769415 0.832917357631790 0.010765157272952 1 1 1 + 29 0.496066078827114 0.667967706513324 0.256871430215915 1 1 1 + 29 0.335008489880738 0.837130975289666 0.260339485840725 1 1 1 + 29 0.337806138800503 0.660823297566018 0.509275593951115 1 1 1 + 29 0.496942810019557 0.837548378592746 0.495866123276281 1 1 1 + 29 0.494674890142468 0.661711064948556 0.759891198557087 1 1 1 + 29 0.340472605874756 0.834350490924067 0.754351312424071 1 1 1 + 29 0.661729760563251 0.001504659144837 -0.010461836157785 1 1 1 + 29 0.833669280117226 0.163828162190700 0.005689402982472 1 1 1 + 29 0.828899428026192 0.003939123297881 0.239852851349851 1 1 1 + 29 0.659095375966962 0.166627574132798 0.246220087474586 1 1 1 + 29 0.670981363601575 0.004014309567746 0.495297993941274 1 1 1 + 29 0.830870616156621 0.167899935713444 0.501058470033064 1 1 1 + 29 0.825876699678116 -0.006142338681762 0.745425734876168 1 1 1 + 29 0.668916967110135 0.173627083604763 0.757381611174839 1 1 1 + 29 0.672623697601245 0.329223115064795 0.001103584047002 1 1 1 + 29 0.840789088699548 0.498640612902554 0.007099691512006 1 1 1 + 29 0.825283540024478 0.328054653587664 0.245839077572904 1 1 1 + 29 0.661941372174898 0.503819687461804 0.242539820575089 1 1 1 + 29 0.661285865091883 0.338997918625971 0.510279081263024 1 1 1 + 29 0.836446103289307 0.498724203918550 0.493211943301631 1 1 1 + 29 0.837087211538297 0.339011764396986 0.753221167145387 1 1 1 + 29 0.664983560576383 0.505339579444636 0.740745387460934 1 1 1 + 29 0.672439510333675 0.665834280727407 -0.007951582661764 1 1 1 + 29 0.834093930654898 0.835835276672511 0.008969571408507 1 1 1 + 29 0.831336900607663 0.672304105835839 0.247010270394031 1 1 1 + 29 0.662126683587554 0.838316441876738 0.257209176990427 1 1 1 + 29 0.672794084194547 0.662171594061575 0.496893431022751 1 1 1 + 29 0.838086419838250 0.826183581227857 0.498753910991030 1 1 1 + 29 0.831718602833373 0.670524112768488 0.757345419572341 1 1 1 + 29 0.667159313000517 0.837218337932729 0.757368916253535 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.272051030501795 -0.110967570378346 0.566391937903148 + 29 -0.057389806169439 0.736800414449653 -0.311907640410231 + 29 -0.612085237124920 -0.150812134600615 0.164548694328063 + 29 0.506105409339080 -0.566229074767917 0.483239682779779 + 29 -0.179164561566381 0.261230994781752 -0.628205677324361 + 29 -0.486880044146351 -0.178582130634123 -0.388502938815729 + 29 0.414714702596038 -0.171943200258184 -0.550906311277443 + 29 0.391474716235274 0.337019388438073 -0.499674607500246 + 29 -0.162032244460731 -0.195424759895056 -0.131420474468782 + 29 -0.507267589102155 -0.375908734674573 0.438466532419782 + 29 0.792568390069031 0.007423317799938 0.286733033942110 + 29 0.285991335985803 0.392454993698967 0.018321882273702 + 29 0.138393113350123 0.203878822230017 0.663000830779600 + 29 -0.342195065325571 -0.412378749541858 0.108129430115697 + 29 0.346181010871114 0.228203348539987 -0.295765237482631 + 29 -0.573238055344159 -0.627473157082463 -0.219198682040957 + 29 0.012921771823229 0.482846578471469 -0.377639562323214 + 29 -0.379601507200395 -0.482579618281813 -0.228951112211201 + 29 0.169872947792744 -0.150842418718634 0.333574254274185 + 29 -0.461621222479617 0.047904264423039 0.218325888533579 + 29 -0.302270154081385 -0.110390920077941 0.078980877140729 + 29 0.504764584021768 0.263689706793207 -0.403587577345832 + 29 -0.649673329335137 -0.007330706645430 0.309329914089658 + 29 -0.240758078936783 0.108795721151145 -0.391276965202611 + 29 0.345102625444400 0.585368953239671 0.098328403355550 + 29 0.560623387628035 -0.484385323324578 -0.488834302447762 + 29 0.512530660397959 -0.862795981332623 -0.516990952498537 + 29 -0.551474024194736 0.462526493116667 0.188612053241800 + 29 -0.002253636599009 -0.211747110699128 0.175745876037326 + 29 0.576473647428815 0.240508199056907 -0.325248994950423 + 29 0.344430116064094 -0.444104559304629 -0.318464779285001 + 29 -0.009101320000610 -0.543555567528015 0.390759530505889 + 29 -0.512018236272413 -0.541102230125600 0.481548656921095 + 29 0.122935676779138 -0.296657937259378 0.262402510045706 + 29 0.320638546199574 0.028913549274830 -0.487335838206147 + 29 -0.077828591306964 0.104300441337029 0.388354342190639 + 29 0.067901357795122 0.660497482226101 -0.480560424749382 + 29 -0.469946913219560 -0.746439477144796 0.530719561343743 + 29 0.464697259196817 0.484689242772346 -0.286708502966007 + 29 0.610039074881978 -0.092758427479573 -0.164513244042541 + 29 0.623743489964969 0.380567333980649 0.309318881799497 + 29 0.233908641430851 0.112649073478297 0.601439679654683 + 29 -0.503538900759077 0.180704841467304 -0.037321982604527 + 29 0.235000211321054 0.158941180677221 0.651395117516105 + 29 0.452358677253295 -0.343739622131608 -0.068257584812582 + 29 -0.516400358647852 0.551078453719684 -0.458572287536802 + 29 -0.626391041168317 -0.465548846818131 0.266700233426181 + 29 0.389749472454379 0.105860022155910 -0.101889872116948 + 29 -0.550875169005935 0.132899144731175 -0.479225549661725 + 29 -0.166696592741542 0.018015091325638 0.561602737599804 + 29 -0.033844213679591 0.204387043271000 -0.555713432174820 + 29 -0.552994462170661 0.095198498827787 -0.044863876793265 + 29 0.196427954907046 0.244248488762363 -0.153889113474508 + 29 0.038366268362340 -0.269745647227590 0.027815822314731 + 29 -0.671283831675830 -0.622188791889700 -0.185624934857180 + 29 -0.211258389753952 0.416455422846744 0.677145240038070 + 29 0.305470671560964 -0.661558423348841 0.257850559736259 + 29 0.484933738709153 -0.194936703048212 0.018239478722033 + 29 -0.553677676298457 -0.335524891968587 -0.609927865464025 + 29 -0.444372491532470 0.255750566367940 -0.414967847463475 + 29 -0.671024234850859 0.240463567273923 0.668472213411338 + 29 0.343985965431947 0.028044627658491 0.013767962091619 + 29 0.544608398189783 0.570465621647309 0.107338391665857 + 29 -0.370437612483271 0.269106447917808 -0.692364273898124 + 29 0.531399029612816 -0.045650425666565 -0.512276412594237 + 29 0.259341263282181 -0.092083482500081 0.435837739215250 + 29 -0.071844592068329 0.580930154503650 -0.004658571008043 + 29 -0.658657735400591 0.567881320857387 0.224257231161289 + 29 0.657484206183967 -0.422087664434765 -0.143029356663020 + 29 0.741973597892166 -0.573314672098505 -0.044676727726075 + 29 -0.271663076893431 0.292047753797274 0.320470950897108 + 29 0.198203921413333 0.755016055716830 0.642462614419527 + Velocity (bohr/fs) + 29 -0.000272235495603 -0.000243965500592 -0.001404387916775 + 29 -0.004809512592683 0.001603892568868 -0.003397340431369 + 29 -0.002133517705795 -0.005172210948580 -0.002582314970616 + 29 0.002619805637266 0.001624999329810 0.002424708354464 + 29 -0.007993996117018 -0.001271154276328 -0.003813394784699 + 29 -0.000113608310709 -0.004025609002237 0.000904676481424 + 29 0.002336516326110 -0.003194129013441 -0.002698799169439 + 29 0.000778990080188 -0.002832214686922 -0.003824105303512 + 29 -0.000980237503874 -0.006914153912557 0.004910664787006 + 29 -0.005701445559991 -0.005476408238183 0.005060855649088 + 29 -0.000369407690948 0.000793347849313 0.008866298490321 + 29 0.001768104371704 0.003573032857355 0.003453832202273 + 29 -0.000047765661420 -0.000325487166591 -0.000270992295661 + 29 -0.001415698071290 0.000608858222625 0.007792079514141 + 29 0.008181064546195 -0.000318011413750 -0.002793141770058 + 29 -0.003066529223868 -0.003336061200340 0.003751092680993 + 29 -0.002311590852219 0.004294637500214 -0.000844575644945 + 29 -0.001009686361368 -0.001468757456984 -0.000714689813673 + 29 0.003043910774285 0.000832594050910 0.006514902061169 + 29 -0.000493257241243 -0.003539447543749 0.004008506680799 + 29 -0.000204552747931 -0.002816572489401 0.005394914676971 + 29 0.005040275596018 -0.001918200197633 0.001577666291266 + 29 -0.003790921387584 -0.005380260178751 0.004635172991151 + 29 -0.000049423667448 0.006988869622827 -0.005903690182186 + 29 0.000624257765098 0.004011879223457 0.004502054719554 + 29 0.001695447719572 -0.002340884652157 -0.006895932154766 + 29 0.001810755393100 0.001515104635988 -0.002350716726281 + 29 -0.002303169489052 -0.001949596943448 0.005875498516661 + 29 0.004608398999682 0.004710142532520 -0.001940735186666 + 29 0.003603289348452 0.003159159109262 -0.001471898701113 + 29 0.005145985817908 -0.001833038862894 -0.007449364050110 + 29 0.004280075243778 -0.003026091242510 -0.002291858375081 + 29 -0.001261877962840 -0.005957573198411 0.004224732053186 + 29 0.000462211535489 -0.002640839251159 0.004173612315201 + 29 0.001828292026727 -0.001902264524493 -0.006679798613943 + 29 -0.000449992725613 0.001259012616044 0.001711299094002 + 29 0.005255213761704 0.000621934242748 0.000410369873375 + 29 -0.001998514047450 -0.002577945434660 0.000687679081089 + 29 0.000299416253576 0.000840898241195 0.007383343397345 + 29 -0.000529372529146 -0.002280802191654 0.011872496670877 + 29 0.001208323973116 0.003456579509990 0.007335872669363 + 29 0.002418014291484 -0.001646747789735 0.003501964870406 + 29 -0.000153862606216 -0.000228635312580 0.006151257022189 + 29 -0.000684503382135 0.003739881359167 0.002888431532365 + 29 0.001673558785897 -0.004718379736236 0.008386774312868 + 29 0.001074302852544 0.000392802336187 0.001026284281209 + 29 -0.001005439729900 -0.001606619141954 0.005660407592720 + 29 0.005783996242314 -0.000138370190834 0.004793710022878 + 29 -0.001276874858778 0.000900317749741 -0.004591015046658 + 29 0.002196719287279 -0.004193126408581 -0.000204045502360 + 29 -0.006245808546729 0.002976840829344 -0.003968247306053 + 29 -0.005285039843566 -0.001149496147984 -0.002151646332420 + 29 0.004227246715431 0.003007338803977 -0.002734274301588 + 29 -0.003952090023549 0.004100732802901 0.000811538483048 + 29 -0.003418009302244 -0.002249530846415 -0.002154149469401 + 29 0.005105913637960 0.005490461936939 0.000546718556612 + 29 0.004914991719907 0.000654381811155 -0.001868371281359 + 29 0.005185904231569 0.000324769286329 0.005472676968025 + 29 -0.005070751780522 -0.003658165930079 0.002373745445013 + 29 -0.002468626513790 0.002880039006326 -0.002862018127754 + 29 -0.000446005969889 0.005052929692250 0.002761544953766 + 29 0.001001236551375 -0.002002355526159 -0.006355778887094 + 29 -0.000492938325418 0.002107632570783 0.001863135215882 + 29 0.001357636906450 0.004536871470051 -0.001629082735879 + 29 0.002773411272266 -0.000607339633581 -0.002359757938213 + 29 -0.001289644591965 0.004054705147782 0.004277691852297 + 29 -0.002070704853869 0.002297276936947 -0.002834274472265 + 29 0.000273658128399 0.001383928864647 0.004356838867630 + 29 0.001508721698426 -0.001776446455735 -0.001329990880876 + 29 -0.000320590549250 -0.003773930659230 -0.000977382329435 + 29 0.000030930339646 0.002182719503038 0.003791959834375 + 29 -0.001390078617288 -0.001630484348306 0.000535143299681 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459025E+06 + 29 0.1661381996E+03 -0.1678661817E+04 0.1899879861E+02 + 29 0.1661845160E+03 -0.1678529996E+04 0.1899998881E+02 + 29 0.1661755742E+03 -0.1678461459E+04 0.1900019197E+02 + 29 0.1661956052E+03 -0.1678350177E+04 0.1900121038E+02 + 29 0.1662133448E+03 -0.1678347581E+04 0.1900057843E+02 + 29 0.1662157949E+03 -0.1678254311E+04 0.1900174695E+02 + 29 0.1661500229E+03 -0.1678624306E+04 0.1900074739E+02 + 29 0.1661537508E+03 -0.1678736144E+04 0.1899706867E+02 + 29 0.1661796383E+03 -0.1678502699E+04 0.1899920304E+02 + 29 0.1661467863E+03 -0.1678871267E+04 0.1899624249E+02 + 29 0.1662185992E+03 -0.1678237452E+04 0.1900197458E+02 + 29 0.1661755746E+03 -0.1678557983E+04 0.1900001176E+02 + 29 0.1661844869E+03 -0.1678337389E+04 0.1900081370E+02 + 29 0.1661877008E+03 -0.1678285291E+04 0.1900128842E+02 + 29 0.1661794184E+03 -0.1678500530E+04 0.1899906453E+02 + 29 0.1662360978E+03 -0.1678279248E+04 0.1900210861E+02 + 29 0.1662037424E+03 -0.1678402893E+04 0.1900060185E+02 + 29 0.1661264869E+03 -0.1678631164E+04 0.1900094567E+02 + 29 0.1661492404E+03 -0.1678660212E+04 0.1899805283E+02 + 29 0.1662062393E+03 -0.1678355735E+04 0.1899951353E+02 + 29 0.1661853766E+03 -0.1678378187E+04 0.1899989163E+02 + 29 0.1661845427E+03 -0.1678628413E+04 0.1899771443E+02 + 29 0.1661361007E+03 -0.1678803685E+04 0.1899806096E+02 + 29 0.1661551879E+03 -0.1678426361E+04 0.1900090745E+02 + 29 0.1661409422E+03 -0.1678869633E+04 0.1899573309E+02 + 29 0.1662134713E+03 -0.1678270858E+04 0.1900161018E+02 + 29 0.1662390945E+03 -0.1678189903E+04 0.1900165294E+02 + 29 0.1661735201E+03 -0.1678623601E+04 0.1899798543E+02 + 29 0.1661851846E+03 -0.1678201702E+04 0.1900297167E+02 + 29 0.1661329628E+03 -0.1678673277E+04 0.1899764252E+02 + 29 0.1662097347E+03 -0.1678312762E+04 0.1900069030E+02 + 29 0.1661373804E+03 -0.1678641333E+04 0.1899924540E+02 + 29 0.1661687899E+03 -0.1678490064E+04 0.1900077941E+02 + 29 0.1661775956E+03 -0.1678347670E+04 0.1900258785E+02 + 29 0.1661760551E+03 -0.1678421185E+04 0.1899932741E+02 + 29 0.1661872313E+03 -0.1678419646E+04 0.1899920507E+02 + 29 0.1662248195E+03 -0.1678457693E+04 0.1899882811E+02 + 29 0.1662688589E+03 -0.1678224373E+04 0.1900183613E+02 + 29 0.1661922654E+03 -0.1678344099E+04 0.1899978097E+02 + 29 0.1661616446E+03 -0.1678421393E+04 0.1900067755E+02 + 29 0.1661652722E+03 -0.1678535463E+04 0.1900138863E+02 + 29 0.1662060611E+03 -0.1678345089E+04 0.1900022076E+02 + 29 0.1661757975E+03 -0.1678469071E+04 0.1899882057E+02 + 29 0.1662145588E+03 -0.1678280697E+04 0.1900163902E+02 + 29 0.1661745184E+03 -0.1678521124E+04 0.1899917021E+02 + 29 0.1662030814E+03 -0.1678368567E+04 0.1900085660E+02 + 29 0.1661676835E+03 -0.1678469073E+04 0.1900028119E+02 + 29 0.1661457949E+03 -0.1678661205E+04 0.1899829061E+02 + 29 0.1662460724E+03 -0.1678075621E+04 0.1900167244E+02 + 29 0.1661852388E+03 -0.1678453721E+04 0.1899940419E+02 + 29 0.1662023973E+03 -0.1678416989E+04 0.1899839130E+02 + 29 0.1662185256E+03 -0.1678206452E+04 0.1900191693E+02 + 29 0.1661749734E+03 -0.1678345902E+04 0.1900000059E+02 + 29 0.1661190522E+03 -0.1678622811E+04 0.1899877045E+02 + 29 0.1661564135E+03 -0.1678483886E+04 0.1900004199E+02 + 29 0.1661976744E+03 -0.1678285328E+04 0.1900159066E+02 + 29 0.1662213604E+03 -0.1678191326E+04 0.1900134627E+02 + 29 0.1661455172E+03 -0.1678496382E+04 0.1899947564E+02 + 29 0.1661587155E+03 -0.1678706510E+04 0.1899873351E+02 + 29 0.1661369709E+03 -0.1678517406E+04 0.1900084612E+02 + 29 0.1661937037E+03 -0.1678439538E+04 0.1899963484E+02 + 29 0.1661555021E+03 -0.1678505774E+04 0.1899868610E+02 + 29 0.1661896569E+03 -0.1678336594E+04 0.1900210941E+02 + 29 0.1661993594E+03 -0.1678506780E+04 0.1899881502E+02 + 29 0.1661679122E+03 -0.1678507436E+04 0.1899962634E+02 + 29 0.1662033638E+03 -0.1678343458E+04 0.1899980278E+02 + 29 0.1661859692E+03 -0.1678202790E+04 0.1900284339E+02 + 29 0.1661855249E+03 -0.1678432109E+04 0.1899941186E+02 + 29 0.1661412354E+03 -0.1678740085E+04 0.1899791128E+02 + 29 0.1662120471E+03 -0.1678240633E+04 0.1900246876E+02 + 29 0.1662012059E+03 -0.1678467201E+04 0.1899883360E+02 + 29 0.1661829287E+03 -0.1678481796E+04 0.1899968835E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3500000000E+02, Etot,Ep,Ek (eV) = -0.3576775780E+06 -0.3576807245E+06 0.3146547844E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3500000000E+02 0.33809E+03 0.30000E+03 0.21628E+03 0.10000E+03 0.75699E+04 + TOTAL MOMENTUM + 0.13203E+01 -0.12366E+01 0.56165E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1204967569E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730947E+03 -0.928397E+00 -0.111016E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.928395E+00 0.730853E+03 -0.276270E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.111039E+00 -0.276281E+00 0.731584E+03 + Pressure Internal(Hartree/bohr^3) + -0.4656782918E-02 0.5914711761E-05 0.7073425674E-06 + 0.5914711761E-05 -0.4656184447E-02 0.1760122051E-05 + 0.7073425674E-06 0.1760122051E-05 -0.4660842019E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997813656633088 0.998795647373858 0.004879785670581 1 1 1 + 29 0.162820772033581 0.172961570934749 0.992497395589557 1 1 1 + 29 0.160329724842096 0.994803691668437 0.249222219433479 1 1 1 + 29 0.005474965430689 0.163456786015370 0.258119236464819 1 1 1 + 29 0.992069917796919 0.001214293959086 0.488012700350370 1 1 1 + 29 0.162888702644655 0.161705494399363 0.497173457430826 1 1 1 + 29 0.171979586362290 0.996211281844759 0.740979028951087 1 1 1 + 29 0.003329782746380 0.166962765421705 0.739833492034988 1 1 1 + 29 0.997546779565023 0.326556857832441 0.004374817420209 1 1 1 + 29 0.158340937417090 0.492526650881189 0.011137741335147 1 1 1 + 29 0.172328305459834 0.334068074414776 0.263939897280284 1 1 1 + 29 0.003760720347925 0.506039004097493 0.254742833926849 1 1 1 + 29 0.001008225574014 0.334494806534365 0.507572923529073 1 1 1 + 29 0.163396883790341 0.497529065007718 0.510639372035592 1 1 1 + 29 0.175470719220072 0.334196340228913 0.743660675207806 1 1 1 + 29 0.993526643820236 0.492634555771195 0.752346315252872 1 1 1 + 29 0.998128924305875 0.673763275185831 0.995085281119879 1 1 1 + 29 0.162999627197561 0.828645384697351 0.996466402512084 1 1 1 + 29 0.170377859224403 0.666148535433166 0.261694222792574 1 1 1 + 29 0.996418807394587 0.830880676119535 0.256923169975196 1 1 1 + 29 0.997467795181061 0.663625511597993 0.507722072339431 1 1 1 + 29 0.174652965323792 0.833781240400179 0.498278908657170 1 1 1 + 29 0.158904567239735 0.662265334644034 0.759450165052051 1 1 1 + 29 0.998374534444792 0.839304486394978 0.739249697706297 1 1 1 + 29 0.336226693927038 0.007507954413618 0.006260619586770 1 1 1 + 29 0.505607524363425 0.161337008368970 0.986120342643289 1 1 1 + 29 0.505243108653554 0.994930101037104 0.241930941887592 1 1 1 + 29 0.327233634834172 0.168665082875158 0.258951687933154 1 1 1 + 29 0.337021607347217 0.001708900886193 0.499862196755783 1 1 1 + 29 0.507305723817496 0.171200900557644 0.495288765949045 1 1 1 + 29 0.506775196239717 0.995781142623444 0.737783628057992 1 1 1 + 29 0.336556126641276 0.160212210081292 0.751733119301926 1 1 1 + 29 0.328277617034697 0.324399366000844 0.010819180954144 1 1 1 + 29 0.501168316707573 0.496310540241517 0.007841609969034 1 1 1 + 29 0.503799161417038 0.331855068902174 0.237265349220954 1 1 1 + 29 0.332217039796905 0.501542706738467 0.256289311466892 1 1 1 + 29 0.338232785572021 0.338687027770209 0.495500841499458 1 1 1 + 29 0.495091586927499 0.492654575546992 0.507320248787665 1 1 1 + 29 0.503827833520751 0.337672999346222 0.755484102663655 1 1 1 + 29 0.337435084124496 0.497571380210763 0.762832138216513 1 1 1 + 29 0.338859232019160 0.672197237817690 0.012538513566975 1 1 1 + 29 0.503759876575583 0.832831461448187 0.011030341277084 1 1 1 + 29 0.496061645538372 0.667954627147713 0.257348695172077 1 1 1 + 29 0.334971470431463 0.837323153122906 0.260556582274625 1 1 1 + 29 0.337889472302827 0.660581839334242 0.509926490764320 1 1 1 + 29 0.497001941965680 0.837564828806188 0.495950492408566 1 1 1 + 29 0.494627303245075 0.661631283267114 0.760327223780914 1 1 1 + 29 0.340768816911852 0.834342599763159 0.754724010906979 1 1 1 + 29 0.661667617350207 0.001550261608591 0.989187270583989 1 1 1 + 29 0.833783978206209 0.163611322667418 0.005667697594974 1 1 1 + 29 0.828576861995675 0.004091547274386 0.239551039674056 1 1 1 + 29 0.658826093306197 0.166567499386023 0.246053752226582 1 1 1 + 29 0.671198468007963 0.004168031215565 0.495087633519269 1 1 1 + 29 0.830666091915901 0.168113759181343 0.501121092657727 1 1 1 + 29 0.825704737504267 0.993745746610953 0.745260681061382 1 1 1 + 29 0.669182332688622 0.173907937263780 0.757416897329029 1 1 1 + 29 0.672875584772213 0.329261558589315 0.000956036465656 1 1 1 + 29 0.841053723346048 0.498658760221032 0.007523767413745 1 1 1 + 29 0.825025337202335 0.327867933050866 0.246029494634653 1 1 1 + 29 0.661816891325662 0.503966749487530 0.242322293547939 1 1 1 + 29 0.661267503349943 0.339257389133378 0.510486161859874 1 1 1 + 29 0.836495446441008 0.498620520064729 0.492719069768083 1 1 1 + 29 0.837057929171864 0.339116706815233 0.753364480813134 1 1 1 + 29 0.665056316086515 0.505572178320015 0.740626350986095 1 1 1 + 29 0.672579135239847 0.665803210564476 0.991870847840753 1 1 1 + 29 0.834025465553417 0.836045479761177 0.009296629211905 1 1 1 + 29 0.831230382291286 0.672418776528817 0.246790593231931 1 1 1 + 29 0.662145429874215 0.838383999127646 0.257544588467245 1 1 1 + 29 0.672867464963883 0.662082731470753 0.496791823276650 1 1 1 + 29 0.838064665716877 0.825992539324190 0.498678608128207 1 1 1 + 29 0.831722099829000 0.670634881533930 0.757636030495100 1 1 1 + 29 0.667086084397198 0.837128793340389 0.757403668591359 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002186343366912 -0.001204352626142 0.004879785670581 1 1 1 + 29 0.162820772033581 0.172961570934749 -0.007502604410443 1 1 1 + 29 0.160329724842096 -0.005196308331563 0.249222219433479 1 1 1 + 29 0.005474965430689 0.163456786015369 0.258119236464819 1 1 1 + 29 -0.007930082203082 0.001214293959087 0.488012700350369 1 1 1 + 29 0.162888702644654 0.161705494399362 0.497173457430825 1 1 1 + 29 0.171979586362290 -0.003788718155241 0.740979028951088 1 1 1 + 29 0.003329782746380 0.166962765421704 0.739833492034988 1 1 1 + 29 -0.002453220434977 0.326556857832441 0.004374817420209 1 1 1 + 29 0.158340937417090 0.492526650881188 0.011137741335146 1 1 1 + 29 0.172328305459834 0.334068074414776 0.263939897280285 1 1 1 + 29 0.003760720347925 0.506039004097493 0.254742833926849 1 1 1 + 29 0.001008225574015 0.334494806534365 0.507572923529073 1 1 1 + 29 0.163396883790341 0.497529065007719 0.510639372035592 1 1 1 + 29 0.175470719220073 0.334196340228914 0.743660675207806 1 1 1 + 29 -0.006473356179763 0.492634555771195 0.752346315252872 1 1 1 + 29 -0.001871075694125 0.673763275185831 -0.004914718880120 1 1 1 + 29 0.162999627197561 0.828645384697351 -0.003533597487917 1 1 1 + 29 0.170377859224403 0.666148535433167 0.261694222792575 1 1 1 + 29 -0.003581192605413 0.830880676119535 0.256923169975196 1 1 1 + 29 -0.002532204818938 0.663625511597993 0.507722072339431 1 1 1 + 29 0.174652965323792 0.833781240400180 0.498278908657170 1 1 1 + 29 0.158904567239735 0.662265334644034 0.759450165052051 1 1 1 + 29 -0.001625465555208 0.839304486394978 0.739249697706297 1 1 1 + 29 0.336226693927038 0.007507954413617 0.006260619586770 1 1 1 + 29 0.505607524363425 0.161337008368970 -0.013879657356711 1 1 1 + 29 0.505243108653554 -0.005069898962896 0.241930941887592 1 1 1 + 29 0.327233634834172 0.168665082875158 0.258951687933154 1 1 1 + 29 0.337021607347217 0.001708900886193 0.499862196755783 1 1 1 + 29 0.507305723817495 0.171200900557644 0.495288765949046 1 1 1 + 29 0.506775196239717 -0.004218857376556 0.737783628057992 1 1 1 + 29 0.336556126641276 0.160212210081293 0.751733119301927 1 1 1 + 29 0.328277617034697 0.324399366000844 0.010819180954144 1 1 1 + 29 0.501168316707573 0.496310540241517 0.007841609969034 1 1 1 + 29 0.503799161417038 0.331855068902175 0.237265349220954 1 1 1 + 29 0.332217039796905 0.501542706738466 0.256289311466892 1 1 1 + 29 0.338232785572021 0.338687027770209 0.495500841499458 1 1 1 + 29 0.495091586927500 0.492654575546992 0.507320248787665 1 1 1 + 29 0.503827833520750 0.337672999346222 0.755484102663655 1 1 1 + 29 0.337435084124496 0.497571380210762 0.762832138216512 1 1 1 + 29 0.338859232019160 0.672197237817690 0.012538513566975 1 1 1 + 29 0.503759876575583 0.832831461448187 0.011030341277085 1 1 1 + 29 0.496061645538373 0.667954627147713 0.257348695172077 1 1 1 + 29 0.334971470431463 0.837323153122906 0.260556582274624 1 1 1 + 29 0.337889472302827 0.660581839334241 0.509926490764321 1 1 1 + 29 0.497001941965680 0.837564828806189 0.495950492408566 1 1 1 + 29 0.494627303245075 0.661631283267115 0.760327223780914 1 1 1 + 29 0.340768816911852 0.834342599763160 0.754724010906979 1 1 1 + 29 0.661667617350206 0.001550261608591 -0.010812729416011 1 1 1 + 29 0.833783978206209 0.163611322667417 0.005667697594974 1 1 1 + 29 0.828576861995675 0.004091547274386 0.239551039674056 1 1 1 + 29 0.658826093306197 0.166567499386023 0.246053752226582 1 1 1 + 29 0.671198468007964 0.004168031215565 0.495087633519269 1 1 1 + 29 0.830666091915902 0.168113759181343 0.501121092657727 1 1 1 + 29 0.825704737504267 -0.006254253389047 0.745260681061382 1 1 1 + 29 0.669182332688622 0.173907937263780 0.757416897329028 1 1 1 + 29 0.672875584772212 0.329261558589315 0.000956036465656 1 1 1 + 29 0.841053723346048 0.498658760221032 0.007523767413745 1 1 1 + 29 0.825025337202335 0.327867933050865 0.246029494634653 1 1 1 + 29 0.661816891325663 0.503966749487529 0.242322293547940 1 1 1 + 29 0.661267503349943 0.339257389133378 0.510486161859874 1 1 1 + 29 0.836495446441007 0.498620520064728 0.492719069768083 1 1 1 + 29 0.837057929171864 0.339116706815234 0.753364480813135 1 1 1 + 29 0.665056316086514 0.505572178320015 0.740626350986095 1 1 1 + 29 0.672579135239846 0.665803210564476 -0.008129152159248 1 1 1 + 29 0.834025465553417 0.836045479761176 0.009296629211904 1 1 1 + 29 0.831230382291286 0.672418776528817 0.246790593231931 1 1 1 + 29 0.662145429874214 0.838383999127646 0.257544588467245 1 1 1 + 29 0.672867464963883 0.662082731470754 0.496791823276650 1 1 1 + 29 0.838064665716877 0.825992539324190 0.498678608128207 1 1 1 + 29 0.831722099828999 0.670634881533930 0.757636030495100 1 1 1 + 29 0.667086084397198 0.837128793340388 0.757403668591359 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.272062956720615 -0.106110306862032 0.554762639864108 + 29 -0.080974732124954 0.748196139941298 -0.318058715992714 + 29 -0.609455422465482 -0.167022482639571 0.149890252751614 + 29 0.517786753382857 -0.545970061973069 0.484357929363249 + 29 -0.192473094055293 0.245935743878399 -0.623391505026891 + 29 -0.479655146872673 -0.175978912475087 -0.391218741677885 + 29 0.406467566248948 -0.180080945092412 -0.560182752817668 + 29 0.396823594128459 0.327998676480737 -0.505133992066045 + 29 -0.150215027682698 -0.217660210854601 -0.119297131351842 + 29 -0.519188312908464 -0.380759950417294 0.445935229666107 + 29 0.782761387192694 0.010839025342039 0.300379247612295 + 29 0.283434563031659 0.393480125685129 0.021003651231702 + 29 0.137970088287336 0.203012720067460 0.648291258672880 + 29 -0.351738197288409 -0.407465298827245 0.124708817586706 + 29 0.369929678421112 0.242137505892469 -0.304493463291130 + 29 -0.580372791453180 -0.627318661023235 -0.212952496504117 + 29 0.010441662343247 0.485123999432537 -0.382599161579509 + 29 -0.379587830453396 -0.482796890742625 -0.227007058679506 + 29 0.175995860085195 -0.146883221083145 0.340583818719950 + 29 -0.464293436472897 0.041022321731559 0.227588741699951 + 29 -0.297781334119731 -0.117340850207853 0.080919531681303 + 29 0.504718407029937 0.257597966020313 -0.411647012151188 + 29 -0.655917378493948 -0.020045349667367 0.305015055569524 + 29 -0.242027413230524 0.134627531074918 -0.410747155597712 + 29 0.350050914205391 0.592374440505363 0.112237138467491 + 29 0.555742134946374 -0.489479582308527 -0.503430947079823 + 29 0.512812506148515 -0.853509634182826 -0.525318013442241 + 29 -0.548827214877618 0.448013671541822 0.205842752351792 + 29 0.007074711161464 -0.183907205139680 0.166396342725858 + 29 0.576928371709167 0.239634993615387 -0.335462286898634 + 29 0.344373681698867 -0.458491753328166 -0.331901586104458 + 29 0.002617815095847 -0.545331756505921 0.383361976566099 + 29 -0.504114097501678 -0.545229660072224 0.478254930206448 + 29 0.126725197893181 -0.315530620710591 0.269199230783167 + 29 0.322213493547876 0.026956547919243 -0.509428014864771 + 29 -0.073488996647975 0.114964273043937 0.389788641149811 + 29 0.077155069647363 0.658320091613564 -0.479865447683040 + 29 -0.477066227500958 -0.750991994229868 0.516286698883247 + 29 0.461207470356290 0.479719316911827 -0.259637233503015 + 29 0.603786502082492 -0.100323234747992 -0.147989847357908 + 29 0.623865416526017 0.389491729815912 0.319972611812309 + 29 0.231677581033192 0.107588354284370 0.598119059916632 + 29 -0.496240994814521 0.176573983205853 -0.029841920492755 + 29 0.219487195121634 0.169066697167848 0.654292390416895 + 29 0.455629979681815 -0.355038100206828 -0.061008629030646 + 29 -0.509218165174125 0.553300921191100 -0.447326514514524 + 29 -0.627089040230149 -0.456978546661435 0.268725744773662 + 29 0.400810864436761 0.095702772737416 -0.093236991361468 + 29 -0.549653536620461 0.137410516478221 -0.483788758661428 + 29 -0.158019375990065 0.003278770373457 0.563021429729733 + 29 -0.061910038113030 0.203826596887885 -0.567576128532678 + 29 -0.571587568985709 0.085417420969291 -0.035450287619586 + 29 0.211701223864417 0.251134556280870 -0.160680720670852 + 29 0.021826351418852 -0.261525611662758 0.032848894961316 + 29 -0.678776478614420 -0.625777467598465 -0.190286363208226 + 29 -0.194848651531558 0.432037034323414 0.684639725468838 + 29 0.312421226293354 -0.662666621956292 0.246207463199502 + 29 0.492486461407082 -0.186567231792455 0.021982639243457 + 29 -0.559672291481838 -0.339681243011543 -0.597768713440484 + 29 -0.457419668358280 0.265888999493550 -0.424614677478969 + 29 -0.661758251156631 0.249165560058814 0.675645327064258 + 29 0.346515027474066 0.021984935107954 -0.007189874769388 + 29 0.532901821335110 0.573745258450655 0.113297638687593 + 29 -0.364677675325484 0.281526993743755 -0.694985824691754 + 29 0.540249779734234 -0.047133132319728 -0.521567812802516 + 29 0.259903726676889 -0.084814874192599 0.452027072759413 + 29 -0.079261501397775 0.588261307650643 -0.016378564011663 + 29 -0.650334063727964 0.569488343715020 0.235837105503665 + 29 0.655936628486829 -0.425003962792226 -0.148981814853435 + 29 0.746988269040710 -0.574656069017869 -0.051485543083312 + 29 -0.278349852335155 0.290700198693143 0.334060108881561 + 29 0.194629448516940 0.758188127029438 0.645621080913607 + Velocity (bohr/fs) + 29 -0.000224490944651 -0.000242513321759 -0.001758254169251 + 29 -0.005413595580480 0.001585503659512 -0.003742733730424 + 29 -0.002224231680432 -0.005796022748182 -0.002966051562042 + 29 0.002803934156241 0.002006176174595 0.002592075925430 + 29 -0.008976411797370 -0.001513890167452 -0.004117895901452 + 29 0.000019298492175 -0.004494754297646 0.001141414551273 + 29 0.002514789771561 -0.003555571788148 -0.002879873938255 + 29 0.000759813657956 -0.003302002057501 -0.004167705244274 + 29 -0.001059957876454 -0.007749860374871 0.005587344606026 + 29 -0.006285787150290 -0.006072716005922 0.005583626554170 + 29 -0.000658122137823 0.000893690626906 0.009929189029382 + 29 0.001910951321121 0.003917435441105 0.003896812470761 + 29 -0.000096200217917 -0.000429968005381 -0.000506571057025 + 29 -0.001493709855563 0.000813270967011 0.008769453556376 + 29 0.009135167054156 -0.000431214757599 -0.003064529883300 + 29 -0.003288911052093 -0.003578022149589 0.004304752274510 + 29 -0.002615661022433 0.004705033772983 -0.000838212352533 + 29 -0.001024947345848 -0.001512193378921 -0.000737932321896 + 29 0.003386766053270 0.000986318093929 0.007258817874453 + 29 -0.000415910118272 -0.004013153036769 0.004461470933024 + 29 -0.000139463011151 -0.003147924406025 0.006071807902585 + 29 0.005541260162605 -0.002247207810994 0.001907317168283 + 29 -0.004084251428050 -0.006075496571869 0.005143867915518 + 29 0.000017915517381 0.007860211302619 -0.006548613642570 + 29 0.000599198024623 0.004353466793752 0.005055137531423 + 29 0.001745283354831 -0.002496397799449 -0.007640777685594 + 29 0.001889487891014 0.001974296062700 -0.002497050543195 + 29 -0.002434461735763 -0.002342159397252 0.006579029088680 + 29 0.005206741690020 0.005382899684796 -0.002245300901286 + 29 0.003895480434777 0.003496480760034 -0.001562292354348 + 29 0.005709708554740 -0.001933422472897 -0.008318392474273 + 29 0.004837463952743 -0.003253105260904 -0.002708070663347 + 29 -0.001270665202850 -0.006566062313531 0.004627288631793 + 29 0.000484152434640 -0.002890605706152 0.004634947834436 + 29 0.001967744528716 -0.002158090037002 -0.007395860038793 + 29 -0.000485370947404 0.001389179668780 0.001814871918052 + 29 0.005916214240873 0.000501283686632 0.000610458976155 + 29 -0.002113622594285 -0.002684280826345 0.000617104848745 + 29 0.000196871848214 0.000802862069873 0.008426633301515 + 29 -0.000783648242394 -0.002547799573478 0.013463635757767 + 29 0.001174782355613 0.003788269156880 0.008193367524169 + 29 0.002661213277526 -0.001894470280725 0.003773931829663 + 29 -0.000021109339544 -0.000312945416198 0.006961165530710 + 29 -0.000842927455515 0.004175939861950 0.003064425564201 + 29 0.001752386532224 -0.005224990947079 0.009496782495478 + 29 0.001370662125953 0.000275128972859 0.001298109460875 + 29 -0.000944626665679 -0.001674523563795 0.006314438141283 + 29 0.006415111352775 -0.000187154438379 0.005446692409146 + 29 -0.001274716849565 0.000976056361846 -0.005040696853345 + 29 0.002531899703901 -0.004741474860119 -0.000402400629957 + 29 -0.007043116456189 0.003301451617908 -0.004312482771876 + 29 -0.005800257271541 -0.001326523566999 -0.002419083394774 + 29 0.004714419762112 0.003322595753375 -0.003041659810837 + 29 -0.004475047690093 0.004714989078055 0.000907767393371 + 29 -0.003656067340156 -0.002351288681971 -0.002376748056052 + 29 0.005831717011503 0.006074567020201 0.000409725238262 + 29 0.005459520385263 0.000941776171844 -0.002188268777222 + 29 0.005710718952844 0.000425277865260 0.006177964559614 + 29 -0.005559828476409 -0.004030553709172 0.002866848163707 + 29 -0.002651757649552 0.003174735631922 -0.003105794023907 + 29 -0.000300351538742 0.005634987008716 0.002915172405151 + 29 0.001025893880679 -0.002270300228612 -0.007183017857115 + 29 -0.000721650256914 0.002206796658412 0.002071627036742 + 29 0.001646443246657 0.005042521861027 -0.001628887746254 + 29 0.002970211432768 -0.000672115857451 -0.002508560403994 + 29 -0.001536629592959 0.004608833808402 0.004698124486113 + 29 -0.002316803544064 0.002417277526184 -0.003199508185433 + 29 0.000509231982572 0.001390058704997 0.004852918855987 + 29 0.001504175652195 -0.001877953691239 -0.001458270083932 + 29 -0.000589762867497 -0.004089134487797 -0.001089746865229 + 29 0.000118986913152 0.002377429830124 0.004184899372068 + 29 -0.001630805511175 -0.002073643236160 0.000407905944515 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459063E+06 + 29 0.1661382444E+03 -0.1678660890E+04 0.1899871681E+02 + 29 0.1661858182E+03 -0.1678532586E+04 0.1899994021E+02 + 29 0.1661753041E+03 -0.1678463122E+04 0.1900018589E+02 + 29 0.1661955742E+03 -0.1678345744E+04 0.1900123576E+02 + 29 0.1662135389E+03 -0.1678346572E+04 0.1900055914E+02 + 29 0.1662176353E+03 -0.1678252239E+04 0.1900186149E+02 + 29 0.1661503254E+03 -0.1678623482E+04 0.1900077927E+02 + 29 0.1661544403E+03 -0.1678743951E+04 0.1899694407E+02 + 29 0.1661816363E+03 -0.1678517246E+04 0.1899926772E+02 + 29 0.1661478361E+03 -0.1678878655E+04 0.1899608976E+02 + 29 0.1662182827E+03 -0.1678220554E+04 0.1900189752E+02 + 29 0.1661780095E+03 -0.1678554827E+04 0.1900001515E+02 + 29 0.1661840486E+03 -0.1678336236E+04 0.1900082679E+02 + 29 0.1661898919E+03 -0.1678295709E+04 0.1900144351E+02 + 29 0.1661813175E+03 -0.1678518959E+04 0.1899908561E+02 + 29 0.1662364888E+03 -0.1678265476E+04 0.1900206008E+02 + 29 0.1662054291E+03 -0.1678406561E+04 0.1900064020E+02 + 29 0.1661265513E+03 -0.1678636502E+04 0.1900102563E+02 + 29 0.1661502673E+03 -0.1678674390E+04 0.1899807421E+02 + 29 0.1662071360E+03 -0.1678366101E+04 0.1899949074E+02 + 29 0.1661865078E+03 -0.1678392228E+04 0.1899994674E+02 + 29 0.1661862394E+03 -0.1678639491E+04 0.1899768931E+02 + 29 0.1661375510E+03 -0.1678809982E+04 0.1899806974E+02 + 29 0.1661557386E+03 -0.1678433628E+04 0.1900094758E+02 + 29 0.1661416010E+03 -0.1678869935E+04 0.1899552759E+02 + 29 0.1662156866E+03 -0.1678267068E+04 0.1900169402E+02 + 29 0.1662401636E+03 -0.1678190364E+04 0.1900164002E+02 + 29 0.1661759049E+03 -0.1678633929E+04 0.1899800431E+02 + 29 0.1661864875E+03 -0.1678200560E+04 0.1900313124E+02 + 29 0.1661339727E+03 -0.1678681428E+04 0.1899762209E+02 + 29 0.1662117052E+03 -0.1678296422E+04 0.1900062566E+02 + 29 0.1661372474E+03 -0.1678632621E+04 0.1899924570E+02 + 29 0.1661686614E+03 -0.1678491176E+04 0.1900077347E+02 + 29 0.1661808624E+03 -0.1678346797E+04 0.1900274670E+02 + 29 0.1661776267E+03 -0.1678424303E+04 0.1899930157E+02 + 29 0.1661870570E+03 -0.1678414475E+04 0.1899910747E+02 + 29 0.1662269527E+03 -0.1678449928E+04 0.1899871163E+02 + 29 0.1662698794E+03 -0.1678226003E+04 0.1900182114E+02 + 29 0.1661919310E+03 -0.1678349013E+04 0.1899974622E+02 + 29 0.1661619336E+03 -0.1678418707E+04 0.1900066126E+02 + 29 0.1661661316E+03 -0.1678526786E+04 0.1900135950E+02 + 29 0.1662060120E+03 -0.1678339841E+04 0.1900014053E+02 + 29 0.1661764646E+03 -0.1678479814E+04 0.1899886828E+02 + 29 0.1662161668E+03 -0.1678281830E+04 0.1900167849E+02 + 29 0.1661749799E+03 -0.1678521056E+04 0.1899910213E+02 + 29 0.1662037211E+03 -0.1678361445E+04 0.1900081284E+02 + 29 0.1661688387E+03 -0.1678469736E+04 0.1900031952E+02 + 29 0.1661456654E+03 -0.1678671043E+04 0.1899819881E+02 + 29 0.1662476011E+03 -0.1678076091E+04 0.1900177703E+02 + 29 0.1661867952E+03 -0.1678450747E+04 0.1899939790E+02 + 29 0.1662051753E+03 -0.1678421909E+04 0.1899847450E+02 + 29 0.1662209297E+03 -0.1678197391E+04 0.1900196766E+02 + 29 0.1661775672E+03 -0.1678343992E+04 0.1900001340E+02 + 29 0.1661199610E+03 -0.1678629546E+04 0.1899886698E+02 + 29 0.1661574911E+03 -0.1678480589E+04 0.1900004413E+02 + 29 0.1661993154E+03 -0.1678272280E+04 0.1900162301E+02 + 29 0.1662226661E+03 -0.1678185259E+04 0.1900133801E+02 + 29 0.1661455883E+03 -0.1678494482E+04 0.1899947482E+02 + 29 0.1661594428E+03 -0.1678696135E+04 0.1899860380E+02 + 29 0.1661380342E+03 -0.1678515714E+04 0.1900091125E+02 + 29 0.1661940966E+03 -0.1678424566E+04 0.1899952842E+02 + 29 0.1661558460E+03 -0.1678514962E+04 0.1899867563E+02 + 29 0.1661904589E+03 -0.1678337521E+04 0.1900223877E+02 + 29 0.1662004165E+03 -0.1678511175E+04 0.1899876604E+02 + 29 0.1661701060E+03 -0.1678500414E+04 0.1899963045E+02 + 29 0.1662043719E+03 -0.1678339714E+04 0.1899975084E+02 + 29 0.1661878151E+03 -0.1678203902E+04 0.1900301147E+02 + 29 0.1661863739E+03 -0.1678424918E+04 0.1899939942E+02 + 29 0.1661422072E+03 -0.1678731617E+04 0.1899786283E+02 + 29 0.1662137384E+03 -0.1678229448E+04 0.1900253246E+02 + 29 0.1662025350E+03 -0.1678466128E+04 0.1899877521E+02 + 29 0.1661837865E+03 -0.1678476625E+04 0.1899965919E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3600000000E+02, Etot,Ep,Ek (eV) = -0.3576767295E+06 -0.3576806400E+06 0.3910491146E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3600000000E+02 0.42018E+03 0.30000E+03 0.22195E+03 0.10000E+03 0.79900E+04 + TOTAL MOMENTUM + 0.14898E+01 -0.13956E+01 0.63374E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1155545752E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730776E+03 -0.975720E+00 -0.107548E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.975721E+00 0.730667E+03 -0.291231E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.107546E+00 -0.291223E+00 0.731477E+03 + Pressure Internal(Hartree/bohr^3) + -0.4655699633E-02 0.6216210666E-05 0.6851726736E-06 + 0.6216210666E-05 -0.4655001216E-02 0.1855375699E-05 + 0.6851726736E-06 0.1855375699E-05 -0.4660159524E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997803964033092 0.998783864308679 0.004737763203779 1 1 1 + 29 0.162541753225573 0.173038225630122 0.992210789814798 1 1 1 + 29 0.160219113553670 0.994505523756850 0.248990876040405 1 1 1 + 29 0.005616155996770 0.163564210126422 0.258314960622366 1 1 1 + 29 0.991607676823091 0.001134390599051 0.487700232313708 1 1 1 + 29 0.162893051213051 0.161474592972125 0.497265980652722 1 1 1 + 29 0.172106622006427 0.996028913081827 0.740761804650899 1 1 1 + 29 0.003366250195814 0.166789941711587 0.739515925798710 1 1 1 + 29 0.997493087857342 0.326158138010957 0.004808904805172 1 1 1 + 29 0.158019936651406 0.492215686798761 0.011565615804333 1 1 1 + 29 0.172288846749837 0.334114153244506 0.264705936790794 1 1 1 + 29 0.003857430580404 0.506238570012890 0.255044489571802 1 1 1 + 29 0.001002293167252 0.334471182192051 0.507526885272607 1 1 1 + 29 0.163322199272587 0.497573913742176 0.511317411305729 1 1 1 + 29 0.175939919003032 0.334172378088535 0.743426465906842 1 1 1 + 29 0.993360844024983 0.492454152923070 0.752682025300184 1 1 1 + 29 0.997993765752881 0.674002876127691 0.995024357501538 1 1 1 + 29 0.162949346495956 0.828570661456728 0.996411616373749 1 1 1 + 29 0.170551538577058 0.666200500186186 0.262252974242310 1 1 1 + 29 0.996400572302441 0.830673130511399 0.257266402755950 1 1 1 + 29 0.997462673565003 0.663463757311677 0.508191591106934 1 1 1 + 29 0.174935616175988 0.833663383417171 0.498430978473310 1 1 1 + 29 0.158698220076688 0.661951706233785 0.759845449732286 1 1 1 + 29 0.998377151012648 0.839709485524851 0.738746699377191 1 1 1 + 29 0.336255193250355 0.007728649227953 0.006651051297492 1 1 1 + 29 0.505693775763600 0.161211502676587 0.985533708770788 1 1 1 + 29 0.505337107482859 0.995038027833516 0.241743008448877 1 1 1 + 29 0.327111742554219 0.168540991473310 0.259459190319201 1 1 1 + 29 0.337290459628133 0.001988185440588 0.499686514999724 1 1 1 + 29 0.507502873905665 0.171379801397294 0.495171255659051 1 1 1 + 29 0.507067667106521 0.995684495195226 0.737142703142657 1 1 1 + 29 0.336805938751123 0.160048014601186 0.751519313709141 1 1 1 + 29 0.328215516463361 0.324064072429519 0.011172631658462 1 1 1 + 29 0.501192435143803 0.496163460135736 0.008197845378768 1 1 1 + 29 0.503898533736997 0.331743426154369 0.236697751336748 1 1 1 + 29 0.332192486408425 0.501613647414235 0.256425818970545 1 1 1 + 29 0.338537788769219 0.338708316086547 0.495553162203850 1 1 1 + 29 0.494985762880852 0.492521194138597 0.507362642447678 1 1 1 + 29 0.503834777965739 0.337711110739846 0.756139613349180 1 1 1 + 29 0.337390393332137 0.497440500397476 0.763876681918110 1 1 1 + 29 0.338915543889706 0.672390160823101 0.013169878170453 1 1 1 + 29 0.503895695706568 0.832732869852970 0.011316428233304 1 1 1 + 29 0.496064023152129 0.667937231184513 0.257888271160713 1 1 1 + 29 0.334926403708388 0.837537637710005 0.260787116826115 1 1 1 + 29 0.337976790144181 0.660314476190465 0.510662821024318 1 1 1 + 29 0.497076288181608 0.837575171271210 0.496055742506685 1 1 1 + 29 0.494582900272192 0.661547996075947 0.760813569849241 1 1 1 + 29 0.341097323853393 0.834332265403728 0.755146929168265 1 1 1 + 29 0.661605625768110 0.001599709709648 0.988801852239195 1 1 1 + 29 0.833915842207602 0.163366426699689 0.005630622964249 1 1 1 + 29 0.828213553497466 0.004260626085266 0.239222912435622 1 1 1 + 29 0.658530533862284 0.166498394282937 0.245866723798082 1 1 1 + 29 0.671440464406264 0.004337871418621 0.494853688426320 1 1 1 + 29 0.830434825942933 0.168359091959401 0.501191070680163 1 1 1 + 29 0.825520663613752 0.993628687535584 0.745078555265483 1 1 1 + 29 0.669484872835080 0.174218638610009 0.757441461123320 1 1 1 + 29 0.673155357981221 0.329314827347568 0.000783936240742 1 1 1 + 29 0.841345211361275 0.498682027418021 0.008002127647452 1 1 1 + 29 0.824742111416876 0.327662149198026 0.246257847760528 1 1 1 + 29 0.661683138048073 0.504128850361341 0.242086146759161 1 1 1 + 29 0.661256616183197 0.339546666340568 0.510704910335702 1 1 1 + 29 0.836546007143846 0.498503116973723 0.492162695638705 1 1 1 + 29 0.837016935612442 0.339226667221253 0.753523776698918 1 1 1 + 29 0.665143894924523 0.505830631570003 0.740507450329923 1 1 1 + 29 0.672728756206484 0.665768828572832 0.991681983452987 1 1 1 + 29 0.833944290207455 0.836284095279442 0.009655842309575 1 1 1 + 29 0.831111285065337 0.672539505760629 0.246542907434220 1 1 1 + 29 0.662176273743876 0.838451808921301 0.257918059227573 1 1 1 + 29 0.672940564204212 0.661988714705404 0.496680416589554 1 1 1 + 29 0.838028987403145 0.825785372110180 0.498594727988249 1 1 1 + 29 0.831730190046718 0.670755632234971 0.757956721948732 1 1 1 + 29 0.667000501490246 0.837016401888339 0.757428500451638 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002196035966909 -0.001216135691320 0.004737763203779 1 1 1 + 29 0.162541753225573 0.173038225630122 -0.007789210185203 1 1 1 + 29 0.160219113553670 -0.005494476243151 0.248990876040405 1 1 1 + 29 0.005616155996770 0.163564210126421 0.258314960622366 1 1 1 + 29 -0.008392323176910 0.001134390599051 0.487700232313708 1 1 1 + 29 0.162893051213051 0.161474592972125 0.497265980652722 1 1 1 + 29 0.172106622006427 -0.003971086918172 0.740761804650900 1 1 1 + 29 0.003366250195814 0.166789941711587 0.739515925798710 1 1 1 + 29 -0.002506912142658 0.326158138010957 0.004808904805172 1 1 1 + 29 0.158019936651406 0.492215686798761 0.011565615804333 1 1 1 + 29 0.172288846749837 0.334114153244506 0.264705936790795 1 1 1 + 29 0.003857430580405 0.506238570012890 0.255044489571802 1 1 1 + 29 0.001002293167252 0.334471182192051 0.507526885272607 1 1 1 + 29 0.163322199272587 0.497573913742176 0.511317411305730 1 1 1 + 29 0.175939919003032 0.334172378088536 0.743426465906842 1 1 1 + 29 -0.006639155975016 0.492454152923070 0.752682025300184 1 1 1 + 29 -0.002006234247119 0.674002876127690 -0.004975642498461 1 1 1 + 29 0.162949346495957 0.828570661456729 -0.003588383626252 1 1 1 + 29 0.170551538577058 0.666200500186186 0.262252974242310 1 1 1 + 29 -0.003599427697559 0.830673130511399 0.257266402755950 1 1 1 + 29 -0.002537326434996 0.663463757311677 0.508191591106934 1 1 1 + 29 0.174935616175988 0.833663383417171 0.498430978473309 1 1 1 + 29 0.158698220076687 0.661951706233785 0.759845449732286 1 1 1 + 29 -0.001622848987352 0.839709485524851 0.738746699377192 1 1 1 + 29 0.336255193250354 0.007728649227952 0.006651051297492 1 1 1 + 29 0.505693775763601 0.161211502676586 -0.014466291229211 1 1 1 + 29 0.505337107482859 -0.004961972166484 0.241743008448877 1 1 1 + 29 0.327111742554220 0.168540991473310 0.259459190319201 1 1 1 + 29 0.337290459628133 0.001988185440589 0.499686514999724 1 1 1 + 29 0.507502873905664 0.171379801397293 0.495171255659052 1 1 1 + 29 0.507067667106522 -0.004315504804774 0.737142703142657 1 1 1 + 29 0.336805938751122 0.160048014601186 0.751519313709142 1 1 1 + 29 0.328215516463361 0.324064072429519 0.011172631658462 1 1 1 + 29 0.501192435143804 0.496163460135737 0.008197845378768 1 1 1 + 29 0.503898533736998 0.331743426154370 0.236697751336748 1 1 1 + 29 0.332192486408425 0.501613647414235 0.256425818970545 1 1 1 + 29 0.338537788769219 0.338708316086547 0.495553162203850 1 1 1 + 29 0.494985762880853 0.492521194138597 0.507362642447678 1 1 1 + 29 0.503834777965739 0.337711110739846 0.756139613349179 1 1 1 + 29 0.337390393332137 0.497440500397476 0.763876681918109 1 1 1 + 29 0.338915543889705 0.672390160823101 0.013169878170454 1 1 1 + 29 0.503895695706568 0.832732869852970 0.011316428233304 1 1 1 + 29 0.496064023152129 0.667937231184514 0.257888271160713 1 1 1 + 29 0.334926403708388 0.837537637710005 0.260787116826114 1 1 1 + 29 0.337976790144182 0.660314476190464 0.510662821024318 1 1 1 + 29 0.497076288181608 0.837575171271210 0.496055742506685 1 1 1 + 29 0.494582900272192 0.661547996075948 0.760813569849241 1 1 1 + 29 0.341097323853392 0.834332265403728 0.755146929168265 1 1 1 + 29 0.661605625768108 0.001599709709648 -0.011198147760805 1 1 1 + 29 0.833915842207601 0.163366426699688 0.005630622964249 1 1 1 + 29 0.828213553497466 0.004260626085266 0.239222912435622 1 1 1 + 29 0.658530533862284 0.166498394282938 0.245866723798082 1 1 1 + 29 0.671440464406264 0.004337871418621 0.494853688426320 1 1 1 + 29 0.830434825942933 0.168359091959401 0.501191070680163 1 1 1 + 29 0.825520663613752 -0.006371312464416 0.745078555265483 1 1 1 + 29 0.669484872835080 0.174218638610009 0.757441461123320 1 1 1 + 29 0.673155357981220 0.329314827347568 0.000783936240742 1 1 1 + 29 0.841345211361275 0.498682027418022 0.008002127647452 1 1 1 + 29 0.824742111416876 0.327662149198026 0.246257847760528 1 1 1 + 29 0.661683138048074 0.504128850361341 0.242086146759162 1 1 1 + 29 0.661256616183197 0.339546666340569 0.510704910335702 1 1 1 + 29 0.836546007143846 0.498503116973722 0.492162695638706 1 1 1 + 29 0.837016935612442 0.339226667221254 0.753523776698919 1 1 1 + 29 0.665143894924523 0.505830631570003 0.740507450329923 1 1 1 + 29 0.672728756206484 0.665768828572832 -0.008318016547013 1 1 1 + 29 0.833944290207455 0.836284095279441 0.009655842309575 1 1 1 + 29 0.831111285065336 0.672539505760629 0.246542907434220 1 1 1 + 29 0.662176273743876 0.838451808921301 0.257918059227573 1 1 1 + 29 0.672940564204212 0.661988714705404 0.496680416589553 1 1 1 + 29 0.838028987403145 0.825785372110180 0.498594727988249 1 1 1 + 29 0.831730190046717 0.670755632234971 0.757956721948733 1 1 1 + 29 0.667000501490246 0.837016401888338 0.757428500451638 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.272700446809877 -0.102700418312860 0.544994456892557 + 29 -0.108432638412873 0.761608686843132 -0.325610004680457 + 29 -0.603397939327149 -0.184321100763585 0.129310933540356 + 29 0.529145196271570 -0.523324573875173 0.484888086642792 + 29 -0.212738263328567 0.228061795237854 -0.616988762446540 + 29 -0.475822116732705 -0.176630673276801 -0.393599171443731 + 29 0.398228160024479 -0.190133636935947 -0.571422847007381 + 29 0.406258988269725 0.318839886855666 -0.510742804576660 + 29 -0.137884991841998 -0.240839375180059 -0.104943469305856 + 29 -0.531526430764357 -0.384261329287043 0.453484706972254 + 29 0.767524909388622 0.013224889295724 0.319762821316221 + 29 0.279588470619399 0.396825495971925 0.022921440908691 + 29 0.139747427669030 0.201568184454846 0.632918638322938 + 29 -0.366139259181769 -0.401744560272417 0.148372078488329 + 29 0.397413144526616 0.255499536802505 -0.315484818552874 + 29 -0.586650849096749 -0.626906617585222 -0.204667181286110 + 29 0.003938166362596 0.491365154647142 -0.386734288148029 + 29 -0.380897875913292 -0.485185535916697 -0.224285691188699 + 29 0.182036782602019 -0.140768428951693 0.351671357092388 + 29 -0.470100537745582 0.030883635222368 0.244063953555119 + 29 -0.290797485756890 -0.129530155953611 0.091053087456186 + 29 0.507916043132340 0.251074718513640 -0.421785749746303 + 29 -0.666009519656049 -0.033725294924863 0.301933800117866 + 29 -0.246444166034890 0.170585242172292 -0.437326366110317 + 29 0.356723024401324 0.601143717511417 0.127371088946600 + 29 0.550543983557828 -0.493443843645875 -0.518821997350210 + 29 0.516289347764936 -0.844240305726391 -0.538854807140975 + 29 -0.550259031290926 0.435798216919638 0.225609865989149 + 29 0.022400202575832 -0.153122706272951 0.154860223776431 + 29 0.576634847226711 0.238660606706906 -0.347703413557580 + 29 0.355534863718696 -0.476193426111249 -0.354559374497555 + 29 0.019346584686514 -0.553613635406836 0.372306983663313 + 29 -0.493786205669776 -0.548958109290887 0.478664154499728 + 29 0.130522269447849 -0.338720121717076 0.279781655378424 + 29 0.322764896197196 0.027478148100884 -0.534569893232064 + 29 -0.068895746644901 0.125158078486243 0.390894118398389 + 29 0.085444303323558 0.655648374949004 -0.483310421941503 + 29 -0.483572054143992 -0.757833557638788 0.499496666919377 + 29 0.456688406023397 0.474540594891094 -0.229157609540223 + 29 0.598233744040732 -0.111783556760446 -0.124850584439311 + 29 0.625104692196084 0.398165444958466 0.332936817689778 + 29 0.232566010728468 0.100353152439769 0.598376825098640 + 29 -0.490264395173792 0.168881534746570 -0.018554754713954 + 29 0.201081417581127 0.183397413875951 0.660171040731263 + 29 0.461111985093781 -0.371988270912511 -0.051614513163241 + 29 -0.502563145338455 0.559571134889704 -0.439453673251392 + 29 -0.630261214733626 -0.454371319350492 0.274071667387207 + 29 0.418001583499119 0.085908100527994 -0.082013205425571 + 29 -0.548660557573731 0.144549319355560 -0.492023896398815 + 29 -0.149733531659852 -0.015104785767660 0.566038956333525 + 29 -0.092898044012623 0.206597227375667 -0.581168067194551 + 29 -0.598319510091557 0.076706297679087 -0.023440067358143 + 29 0.231862841708517 0.261552543437065 -0.170240341369855 + 29 0.004457119837453 -0.250885398415698 0.038343884450108 + 29 -0.682875903012837 -0.633378641044954 -0.195073503830721 + 29 -0.173686182668331 0.452846178427547 0.691857555463930 + 29 0.320509344962301 -0.663559034333651 0.231631215001113 + 29 0.505073055958510 -0.176542417911652 0.025452568736001 + 29 -0.567314294700961 -0.343869370716967 -0.582799718003861 + 29 -0.472188029871726 0.279891235139255 -0.436729650691360 + 29 -0.653151141446164 0.256383317969675 0.679990782864690 + 29 0.351872667204293 0.012789864543532 -0.028020016708332 + 29 0.518078907590293 0.574462027418978 0.120035342413329 + 29 -0.360678655763586 0.298262500258789 -0.702043572196669 + 29 0.549918833860389 -0.048382598529584 -0.536413724374284 + 29 0.258751469319536 -0.076713147145299 0.472715274569140 + 29 -0.086811861731860 0.600925836295109 -0.030406671673553 + 29 -0.643788500714732 0.577129060952916 0.251931892521437 + 29 0.656608986389422 -0.427564902331089 -0.156371304329180 + 29 0.753094550637207 -0.577404553121295 -0.059419194668047 + 29 -0.288825233579376 0.291670132829885 0.349121108909361 + 29 0.188288355367383 0.762224862031907 0.652433725379442 + Velocity (bohr/fs) + 29 -0.000170111333744 -0.000241731535791 -0.002151591204647 + 29 -0.006078822029212 0.001558311266322 -0.004124370952483 + 29 -0.002324271206782 -0.006485563355248 -0.003388987593718 + 29 0.003003634019692 0.002426651807604 0.002776470552798 + 29 -0.010065524471077 -0.001780365135242 -0.004456542397179 + 29 0.000167637350456 -0.005017250496448 0.001407580212275 + 29 0.002714395075444 -0.003954956601639 -0.003076384559715 + 29 0.000734638820152 -0.003824138293980 -0.004547011373603 + 29 -0.001151885996473 -0.008673567222161 0.006337997511262 + 29 -0.006931359402547 -0.006734582192879 0.006162263283632 + 29 -0.000979176490207 0.001004607727015 0.011107657034304 + 29 0.002070025358896 0.004299087476951 0.004389763586213 + 29 -0.000150931902071 -0.000546863161461 -0.000767115695125 + 29 -0.001575644119442 0.001041085133060 0.009852200850612 + 29 0.010189352183704 -0.000562475842491 -0.003362823118528 + 29 -0.003532462234577 -0.003845331399542 0.004920470223542 + 29 -0.002953241342806 0.005159250165133 -0.000828242131163 + 29 -0.001040271351493 -0.001558316294299 -0.000763656498330 + 29 0.003766365981663 0.001156698958367 0.008083876885458 + 29 -0.000326593145128 -0.004538704477512 0.004961526203132 + 29 -0.000067492038461 -0.003513869676056 0.006824093210032 + 29 0.006097181121062 -0.002613003726364 0.002279109937478 + 29 -0.004406134952944 -0.006846299710634 0.005710766953585 + 29 0.000094783369042 0.008821468516584 -0.007258821477671 + 29 0.000568131341458 0.004729472670460 0.005666738074624 + 29 0.001800179897706 -0.002666436383116 -0.008464434439733 + 29 0.001974657663883 0.002486624748820 -0.002654769187484 + 29 -0.002578825195267 -0.002777399413037 0.007356738725163 + 29 0.005869860427133 0.006124556828720 -0.002582241127211 + 29 0.004218861992928 0.003871789023396 -0.001658319538491 + 29 0.006334969421890 -0.002038639391240 -0.009280196726736 + 29 0.005454379754056 -0.003502458267721 -0.003170666062466 + 29 -0.001281251610937 -0.007240935338124 0.005074523984259 + 29 0.000506959665221 -0.003161365972291 0.005145441626352 + 29 0.002121589292187 -0.002443114553983 -0.008184793368417 + 29 -0.000525869506884 0.001530645570540 0.001928398261040 + 29 0.006649979961950 0.000364967153822 0.000835772845470 + 29 -0.002237983084681 -0.002798125248132 0.000541160442624 + 29 0.000081987988102 0.000760128059608 0.009581732439335 + 29 -0.001067631056754 -0.002842102834451 0.015231621146155 + 29 0.001134745846626 0.004153763559058 0.009144262856732 + 29 0.002931567138251 -0.002169127510533 0.004075174037182 + 29 0.000126785142036 -0.000405809554887 0.007861127835946 + 29 -0.001015213768808 0.004657579270140 0.003256684441416 + 29 0.001837129908586 -0.005783960550474 0.010731671369254 + 29 0.001700870870613 0.000140514081090 0.001599932533908 + 29 -0.000873799828571 -0.001750106365498 0.007041223381390 + 29 0.007112668300560 -0.000238876685552 0.006171831682620 + 29 -0.001270493471123 0.001058163836813 -0.005538055885221 + 29 0.002903526692820 -0.005347630494303 -0.000626360998985 + 29 -0.007922565170925 0.003662114261522 -0.004690068848384 + 29 -0.006365377897881 -0.001521362977372 -0.002720272635373 + 29 0.005251196662429 0.003670357897547 -0.003381148442553 + 29 -0.005052859363556 0.005397779342341 0.001013294691344 + 29 -0.003916983736731 -0.002460551065019 -0.002622669729271 + 29 0.006635731956034 0.006718372273335 0.000252123177484 + 29 0.006062926587363 0.001264995808016 -0.002541800258100 + 29 0.006290669601015 0.000535240588312 0.006962873516246 + 29 -0.006100673157867 -0.004443007341147 0.003414668009865 + 29 -0.002849856017925 0.003498486827610 -0.003372530980288 + 29 -0.000138127457244 0.006280338128651 0.003082008282533 + 29 0.001050819213910 -0.002566711247103 -0.008098663009223 + 29 -0.000974625686669 0.002314469584553 0.002301634123984 + 29 0.001968287176090 0.005600572295970 -0.001624474583836 + 29 0.003184631123965 -0.000743714290557 -0.002668700033891 + 29 -0.001812837747969 0.005224446398997 0.005159354689260 + 29 -0.002588515572156 0.002545682676237 -0.003602612973687 + 29 0.000772089073812 0.001393250636155 0.005400705995049 + 29 0.001496669066777 -0.001988594276406 -0.001598636679791 + 29 -0.000894387936677 -0.004437576128709 -0.001212545442594 + 29 0.000220829310156 0.002593363054826 0.004617199893685 + 29 -0.001898367241101 -0.002571637924174 0.000262045737876 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459049E+06 + 29 0.1661384723E+03 -0.1678669963E+04 0.1899868406E+02 + 29 0.1661877083E+03 -0.1678551334E+04 0.1899997880E+02 + 29 0.1661749024E+03 -0.1678463883E+04 0.1900015063E+02 + 29 0.1661957726E+03 -0.1678356031E+04 0.1900134763E+02 + 29 0.1662137810E+03 -0.1678352394E+04 0.1900059674E+02 + 29 0.1662193638E+03 -0.1678246151E+04 0.1900194842E+02 + 29 0.1661508316E+03 -0.1678631240E+04 0.1900087137E+02 + 29 0.1661552544E+03 -0.1678754461E+04 0.1899680256E+02 + 29 0.1661834648E+03 -0.1678513523E+04 0.1899920856E+02 + 29 0.1661490030E+03 -0.1678888703E+04 0.1899600232E+02 + 29 0.1662183550E+03 -0.1678229003E+04 0.1900199627E+02 + 29 0.1661806783E+03 -0.1678543617E+04 0.1899998238E+02 + 29 0.1661835951E+03 -0.1678337527E+04 0.1900083194E+02 + 29 0.1661916155E+03 -0.1678270378E+04 0.1900139502E+02 + 29 0.1661831641E+03 -0.1678519573E+04 0.1899897418E+02 + 29 0.1662373734E+03 -0.1678270998E+04 0.1900214568E+02 + 29 0.1662073703E+03 -0.1678412156E+04 0.1900066299E+02 + 29 0.1661266303E+03 -0.1678640308E+04 0.1900111014E+02 + 29 0.1661512860E+03 -0.1678674828E+04 0.1899798137E+02 + 29 0.1662079771E+03 -0.1678370387E+04 0.1899938470E+02 + 29 0.1661873705E+03 -0.1678386283E+04 0.1899985989E+02 + 29 0.1661881241E+03 -0.1678649301E+04 0.1899763587E+02 + 29 0.1661394258E+03 -0.1678817254E+04 0.1899810678E+02 + 29 0.1661559645E+03 -0.1678417561E+04 0.1900083052E+02 + 29 0.1661426697E+03 -0.1678884745E+04 0.1899541737E+02 + 29 0.1662175730E+03 -0.1678244371E+04 0.1900172661E+02 + 29 0.1662409747E+03 -0.1678190482E+04 0.1900162422E+02 + 29 0.1661781971E+03 -0.1678626290E+04 0.1899793005E+02 + 29 0.1661879607E+03 -0.1678189668E+04 0.1900323023E+02 + 29 0.1661349355E+03 -0.1678684418E+04 0.1899756457E+02 + 29 0.1662138804E+03 -0.1678286724E+04 0.1900062359E+02 + 29 0.1661373876E+03 -0.1678632342E+04 0.1899931602E+02 + 29 0.1661685534E+03 -0.1678501736E+04 0.1900087667E+02 + 29 0.1661843105E+03 -0.1678333281E+04 0.1900285200E+02 + 29 0.1661793906E+03 -0.1678427847E+04 0.1899925596E+02 + 29 0.1661871404E+03 -0.1678422662E+04 0.1899907148E+02 + 29 0.1662295659E+03 -0.1678454421E+04 0.1899866372E+02 + 29 0.1662710836E+03 -0.1678242425E+04 0.1900191748E+02 + 29 0.1661915077E+03 -0.1678356950E+04 0.1899969672E+02 + 29 0.1661621657E+03 -0.1678411817E+04 0.1900064015E+02 + 29 0.1661670470E+03 -0.1678514646E+04 0.1900137533E+02 + 29 0.1662062139E+03 -0.1678354814E+04 0.1900015687E+02 + 29 0.1661769652E+03 -0.1678483862E+04 0.1899883066E+02 + 29 0.1662177817E+03 -0.1678283608E+04 0.1900170629E+02 + 29 0.1661755394E+03 -0.1678519450E+04 0.1899903948E+02 + 29 0.1662046270E+03 -0.1678368368E+04 0.1900083718E+02 + 29 0.1661700993E+03 -0.1678471154E+04 0.1900038826E+02 + 29 0.1661452020E+03 -0.1678669072E+04 0.1899801988E+02 + 29 0.1662490489E+03 -0.1678072970E+04 0.1900184853E+02 + 29 0.1661887130E+03 -0.1678454585E+04 0.1899942806E+02 + 29 0.1662077837E+03 -0.1678409289E+04 0.1899843069E+02 + 29 0.1662237267E+03 -0.1678187976E+04 0.1900201808E+02 + 29 0.1661809145E+03 -0.1678356665E+04 0.1900009285E+02 + 29 0.1661207025E+03 -0.1678618665E+04 0.1899883599E+02 + 29 0.1661587007E+03 -0.1678481865E+04 0.1900007534E+02 + 29 0.1662010774E+03 -0.1678259659E+04 0.1900167893E+02 + 29 0.1662242428E+03 -0.1678186863E+04 0.1900138267E+02 + 29 0.1661453096E+03 -0.1678482730E+04 0.1899939229E+02 + 29 0.1661602918E+03 -0.1678688639E+04 0.1899852871E+02 + 29 0.1661390533E+03 -0.1678505200E+04 0.1900092649E+02 + 29 0.1661946241E+03 -0.1678423065E+04 0.1899952954E+02 + 29 0.1661561796E+03 -0.1678522911E+04 0.1899859923E+02 + 29 0.1661912441E+03 -0.1678334966E+04 0.1900234408E+02 + 29 0.1662014339E+03 -0.1678517600E+04 0.1899870825E+02 + 29 0.1661728681E+03 -0.1678504386E+04 0.1899969800E+02 + 29 0.1662056139E+03 -0.1678345733E+04 0.1899972451E+02 + 29 0.1661895317E+03 -0.1678190192E+04 0.1900307313E+02 + 29 0.1661875560E+03 -0.1678433330E+04 0.1899945705E+02 + 29 0.1661434981E+03 -0.1678732869E+04 0.1899788080E+02 + 29 0.1662157033E+03 -0.1678226281E+04 0.1900264182E+02 + 29 0.1662040477E+03 -0.1678470704E+04 0.1899871231E+02 + 29 0.1661848287E+03 -0.1678484489E+04 0.1899970415E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3700000000E+02, Etot,Ep,Ek (eV) = -0.3576757255E+06 -0.3576805487E+06 0.4823165694E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3700000000E+02 0.51825E+03 0.30000E+03 0.22995E+03 0.10000E+03 0.85083E+04 + TOTAL MOMENTUM + 0.16727E+01 -0.15672E+01 0.71150E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1065795818E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730558E+03 -0.101835E+01 -0.126414E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.101835E+01 0.730424E+03 -0.321039E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.126399E+00 -0.321054E+00 0.731355E+03 + Pressure Internal(Hartree/bohr^3) + -0.4654306359E-02 0.6487799643E-05 0.8053222498E-06 + 0.6487799643E-05 -0.4653455625E-02 0.2045350988E-05 + 0.8053222498E-06 0.2045350988E-05 -0.4659385087E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997797104794074 0.998772126886557 0.004565760815859 1 1 1 + 29 0.162229302427125 0.173113194678132 0.991895443422075 1 1 1 + 29 0.160103573168406 0.994172646116034 0.248727596507677 1 1 1 + 29 0.005767219131000 0.163692899325276 0.258524462494792 1 1 1 + 29 0.991090541896607 0.001041064366111 0.487362267742255 1 1 1 + 29 0.162905013765004 0.161217315741990 0.497378893840267 1 1 1 + 29 0.172243697102714 0.995826464422323 0.740530030455301 1 1 1 + 29 0.003401263130533 0.166590676625404 0.739169855474785 1 1 1 + 29 0.997434701015306 0.325712919423516 0.005299848505762 1 1 1 + 29 0.157666515892930 0.491871375786749 0.012037124000506 1 1 1 + 29 0.172233031551414 0.334165822783470 0.265561060435703 1 1 1 + 29 0.003962133891289 0.506457305466722 0.255383520163829 1 1 1 + 29 0.000993539894405 0.334441596728692 0.507460962951155 1 1 1 + 29 0.163243573559714 0.497630362629359 0.512077301291912 1 1 1 + 29 0.176462143561365 0.334141611308803 0.743169870988599 1 1 1 + 29 0.993182935115216 0.492260404884945 0.753064458152775 1 1 1 + 29 0.997841573814874 0.674265270416177 0.994964399135257 1 1 1 + 29 0.162898408756896 0.828493760464746 0.996354946804128 1 1 1 + 29 0.170744326772596 0.666261082284251 0.262874065068869 1 1 1 + 29 0.996387029869585 0.830439060007361 0.257647304997580 1 1 1 + 29 0.997461228203242 0.663283611949599 0.508718049118970 1 1 1 + 29 0.175246221270559 0.833526995041741 0.498611544877966 1 1 1 + 29 0.158475850147165 0.661599189431018 0.760283651803195 1 1 1 + 29 0.998383756870077 0.840162815605276 0.738190272312173 1 1 1 + 29 0.336281973127405 0.007968132277964 0.007087680320606 1 1 1 + 29 0.505782681933515 0.161077564011069 0.984884957971006 1 1 1 + 29 0.505435242916694 0.995172049716392 0.241543478178585 1 1 1 + 29 0.326982715048063 0.168394841810375 0.260025404354938 1 1 1 + 29 0.337592744982126 0.002304820490319 0.499485318521164 1 1 1 + 29 0.507716219244186 0.171577625771666 0.495046734121144 1 1 1 + 29 0.507391588996879 0.995582782935885 0.736429182835029 1 1 1 + 29 0.337086837991451 0.159871420763348 0.751270360415625 1 1 1 + 29 0.328152951205947 0.323694822726795 0.011559808008902 1 1 1 + 29 0.501217643901597 0.496002939216432 0.008592587457557 1 1 1 + 29 0.504005592133002 0.331617353766441 0.236070778178418 1 1 1 + 29 0.332165872674593 0.501691638608635 0.256570761299212 1 1 1 + 29 0.338879828866288 0.338722539087666 0.495622822592248 1 1 1 + 29 0.494873831091254 0.492382317857694 0.507399231184047 1 1 1 + 29 0.503835810955001 0.337746959834309 0.756882557040465 1 1 1 + 29 0.337331203583505 0.497294843500703 0.765055194161001 1 1 1 + 29 0.338969642831668 0.672601399164376 0.013873119234130 1 1 1 + 29 0.504045118165686 0.832620405261833 0.011625113152071 1 1 1 + 29 0.496073981737344 0.667915141863134 0.258496027212337 1 1 1 + 29 0.334872690094513 0.837776335756764 0.261031895548067 1 1 1 + 29 0.338068225110332 0.660019059760484 0.511492778791234 1 1 1 + 29 0.497167436763791 0.837578500831433 0.496184002649936 1 1 1 + 29 0.494542282489698 0.661460997853545 0.761354890720912 1 1 1 + 29 0.341460879798440 0.834319357052891 0.755624790080698 1 1 1 + 29 0.661543998288856 0.001653220988734 0.988378991022778 1 1 1 + 29 0.834066491459943 0.163090998024133 0.005576280172703 1 1 1 + 29 0.827805996113887 0.004447871126385 0.238866523867537 1 1 1 + 29 0.658206741803206 0.166419470712510 0.245656728285751 1 1 1 + 29 0.671709409635869 0.004525157173651 0.494594154718011 1 1 1 + 29 0.830174448514453 0.168638963309382 0.501268983073690 1 1 1 + 29 0.825323614842981 0.993506334902056 0.744877902270067 1 1 1 + 29 0.669827989651390 0.174561635132453 0.757453694720657 1 1 1 + 29 0.673465507751594 0.329384642727844 0.000585060578109 1 1 1 + 29 0.841665805729014 0.498710839149911 0.008539999186613 1 1 1 + 29 0.824431741480258 0.327435628273571 0.246527865618605 1 1 1 + 29 0.661539600230565 0.504307152384206 0.241830072465773 1 1 1 + 29 0.661254063543286 0.339868466263703 0.510935981138315 1 1 1 + 29 0.836597691189073 0.498370778966220 0.491537069456211 1 1 1 + 29 0.836963098056795 0.339341904790721 0.753700404440190 1 1 1 + 29 0.665247830500959 0.506117114209882 0.740389258831188 1 1 1 + 29 0.672888999965043 0.665730847136720 0.991481350923946 1 1 1 + 29 0.833849076374032 0.836553818587470 0.010049637312725 1 1 1 + 29 0.830978519631150 0.672666471546608 0.246264791670167 1 1 1 + 29 0.662220554169422 0.838519562465659 0.258332821804427 1 1 1 + 29 0.673013090918989 0.661889241174703 0.496558502165261 1 1 1 + 29 0.837977641737826 0.825560763004065 0.498501637054133 1 1 1 + 29 0.831743586528979 0.670887215854308 0.758309911073671 1 1 1 + 29 0.666901373194994 0.836878572876021 0.757441914181223 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002202895205926 -0.001227873113443 0.004565760815859 1 1 1 + 29 0.162229302427124 0.173113194678132 -0.008104556577925 1 1 1 + 29 0.160103573168405 -0.005827353883966 0.248727596507678 1 1 1 + 29 0.005767219131000 0.163692899325276 0.258524462494791 1 1 1 + 29 -0.008909458103393 0.001041064366111 0.487362267742254 1 1 1 + 29 0.162905013765003 0.161217315741989 0.497378893840267 1 1 1 + 29 0.172243697102714 -0.004173535577676 0.740530030455302 1 1 1 + 29 0.003401263130532 0.166590676625403 0.739169855474786 1 1 1 + 29 -0.002565298984694 0.325712919423516 0.005299848505762 1 1 1 + 29 0.157666515892930 0.491871375786748 0.012037124000506 1 1 1 + 29 0.172233031551413 0.334165822783470 0.265561060435704 1 1 1 + 29 0.003962133891289 0.506457305466722 0.255383520163828 1 1 1 + 29 0.000993539894406 0.334441596728692 0.507460962951155 1 1 1 + 29 0.163243573559714 0.497630362629360 0.512077301291912 1 1 1 + 29 0.176462143561365 0.334141611308804 0.743169870988599 1 1 1 + 29 -0.006817064884784 0.492260404884945 0.753064458152775 1 1 1 + 29 -0.002158426185126 0.674265270416177 -0.005035600864742 1 1 1 + 29 0.162898408756897 0.828493760464746 -0.003645053195872 1 1 1 + 29 0.170744326772596 0.666261082284252 0.262874065068869 1 1 1 + 29 -0.003612970130416 0.830439060007361 0.257647304997579 1 1 1 + 29 -0.002538771796757 0.663283611949599 0.508718049118970 1 1 1 + 29 0.175246221270559 0.833526995041741 0.498611544877966 1 1 1 + 29 0.158475850147165 0.661599189431018 0.760283651803195 1 1 1 + 29 -0.001616243129923 0.840162815605276 0.738190272312173 1 1 1 + 29 0.336281973127405 0.007968132277964 0.007087680320606 1 1 1 + 29 0.505782681933515 0.161077564011069 -0.015115042028993 1 1 1 + 29 0.505435242916694 -0.004827950283608 0.241543478178585 1 1 1 + 29 0.326982715048063 0.168394841810375 0.260025404354938 1 1 1 + 29 0.337592744982126 0.002304820490320 0.499485318521164 1 1 1 + 29 0.507716219244185 0.171577625771665 0.495046734121145 1 1 1 + 29 0.507391588996879 -0.004417217064115 0.736429182835029 1 1 1 + 29 0.337086837991451 0.159871420763348 0.751270360415626 1 1 1 + 29 0.328152951205947 0.323694822726795 0.011559808008902 1 1 1 + 29 0.501217643901598 0.496002939216432 0.008592587457557 1 1 1 + 29 0.504005592133003 0.331617353766441 0.236070778178419 1 1 1 + 29 0.332165872674593 0.501691638608635 0.256570761299212 1 1 1 + 29 0.338879828866287 0.338722539087666 0.495622822592247 1 1 1 + 29 0.494873831091255 0.492382317857693 0.507399231184046 1 1 1 + 29 0.503835810955000 0.337746959834309 0.756882557040465 1 1 1 + 29 0.337331203583505 0.497294843500702 0.765055194161000 1 1 1 + 29 0.338969642831667 0.672601399164376 0.013873119234130 1 1 1 + 29 0.504045118165686 0.832620405261833 0.011625113152071 1 1 1 + 29 0.496073981737344 0.667915141863135 0.258496027212337 1 1 1 + 29 0.334872690094513 0.837776335756764 0.261031895548067 1 1 1 + 29 0.338068225110332 0.660019059760483 0.511492778791235 1 1 1 + 29 0.497167436763791 0.837578500831434 0.496184002649936 1 1 1 + 29 0.494542282489698 0.661460997853546 0.761354890720911 1 1 1 + 29 0.341460879798440 0.834319357052892 0.755624790080698 1 1 1 + 29 0.661543998288855 0.001653220988734 -0.011621008977222 1 1 1 + 29 0.834066491459943 0.163090998024132 0.005576280172703 1 1 1 + 29 0.827805996113888 0.004447871126385 0.238866523867537 1 1 1 + 29 0.658206741803206 0.166419470712510 0.245656728285751 1 1 1 + 29 0.671709409635869 0.004525157173651 0.494594154718011 1 1 1 + 29 0.830174448514453 0.168638963309382 0.501268983073691 1 1 1 + 29 0.825323614842980 -0.006493665097944 0.744877902270067 1 1 1 + 29 0.669827989651390 0.174561635132453 0.757453694720656 1 1 1 + 29 0.673465507751594 0.329384642727844 0.000585060578110 1 1 1 + 29 0.841665805729014 0.498710839149912 0.008539999186613 1 1 1 + 29 0.824431741480258 0.327435628273571 0.246527865618605 1 1 1 + 29 0.661539600230565 0.504307152384205 0.241830072465774 1 1 1 + 29 0.661254063543286 0.339868466263703 0.510935981138315 1 1 1 + 29 0.836597691189073 0.498370778966220 0.491537069456212 1 1 1 + 29 0.836963098056795 0.339341904790722 0.753700404440191 1 1 1 + 29 0.665247830500959 0.506117114209881 0.740389258831188 1 1 1 + 29 0.672888999965043 0.665730847136720 -0.008518649076055 1 1 1 + 29 0.833849076374032 0.836553818587469 0.010049637312725 1 1 1 + 29 0.830978519631149 0.672666471546608 0.246264791670167 1 1 1 + 29 0.662220554169422 0.838519562465659 0.258332821804427 1 1 1 + 29 0.673013090918989 0.661889241174703 0.496558502165260 1 1 1 + 29 0.837977641737826 0.825560763004065 0.498501637054133 1 1 1 + 29 0.831743586528979 0.670887215854308 0.758309911073671 1 1 1 + 29 0.666901373194993 0.836878572876020 0.757441914181223 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.272629232754325 -0.097186556462326 0.529858991552020 + 29 -0.138317538942620 0.774947256568811 -0.329239052526612 + 29 -0.594396538602247 -0.203474805835818 0.108734024489717 + 29 0.542073617629584 -0.496923883183651 0.484003569435993 + 29 -0.231031898078418 0.209153119605297 -0.607520108165647 + 29 -0.466466809231054 -0.174761133699360 -0.389280499787041 + 29 0.386018163208198 -0.199644290948168 -0.580258626639580 + 29 0.413006801543568 0.306610851958103 -0.514557341039465 + 29 -0.122686130570514 -0.267519638654000 -0.086961555964109 + 29 -0.544258593872688 -0.392513675104212 0.462112235587823 + 29 0.750502568370885 0.009166456178268 0.344859554385169 + 29 0.273783383585731 0.394094889717143 0.021664834154638 + 29 0.140276569009763 0.199695331105291 0.610207342382035 + 29 -0.378226520290394 -0.397357952990820 0.168992929582768 + 29 0.430360925407920 0.273203006320483 -0.324482149519255 + 29 -0.592289134981698 -0.624248102493144 -0.194408131677277 + 29 0.000499632354171 0.492820989400910 -0.391616634996217 + 29 -0.378861243900062 -0.484486251495055 -0.220487261254587 + 29 0.189376501055370 -0.135490177853901 0.361457310624877 + 29 -0.471270500479781 0.021020483779591 0.256963291571679 + 29 -0.284809047399845 -0.141164148081671 0.096902948818751 + 29 0.506856993762982 0.239992929688118 -0.430802686429299 + 29 -0.675529800634148 -0.056506100302248 0.294890449909638 + 29 -0.249871461125223 0.205960007729851 -0.460956574884406 + 29 0.362098810195450 0.608411173476282 0.144769121606281 + 29 0.548867760070314 -0.495405716231648 -0.534809539459552 + 29 0.517869607442843 -0.827525904156693 -0.548530389020569 + 29 -0.548298268459736 0.415019904931957 0.248710685205948 + 29 0.033625376242054 -0.114077614106447 0.138341270533580 + 29 0.573890963174119 0.236703838260174 -0.362888417221127 + 29 0.361608719556490 -0.493847897264884 -0.377499537789306 + 29 0.036716627164359 -0.554365821257564 0.359287969112776 + 29 -0.482711932036726 -0.555506245546942 0.480498751876470 + 29 0.129621016627200 -0.362756372858391 0.290075595206581 + 29 0.327760261015182 0.029202990187094 -0.562119490201481 + 29 -0.063260403133556 0.136964922933286 0.389747647748103 + 29 0.095819141374455 0.653335756525530 -0.484040015233359 + 29 -0.491967020391973 -0.763733457867668 0.481985866784838 + 29 0.446354339093642 0.461870319478677 -0.191854085639877 + 29 0.585206993465858 -0.122633643331348 -0.101134733245648 + 29 0.625761024874742 0.410368505794235 0.349421972623690 + 29 0.231608361024779 0.092771637236786 0.592671890123883 + 29 -0.478342723217040 0.160051480170385 -0.004237777953618 + 29 0.181726372008515 0.197091097669645 0.662731695291778 + 29 0.463698502253077 -0.385244582003315 -0.038878732519926 + 29 -0.493001976775661 0.559089479984408 -0.426019657736536 + 29 -0.631940583616380 -0.444553150789687 0.277359172385882 + 29 0.432932190203051 0.072252613293136 -0.067719559758515 + 29 -0.544314235469868 0.152217460935449 -0.498652116865621 + 29 -0.137690364861768 -0.036802796928401 0.568571738845303 + 29 -0.127596078534557 0.204313640623251 -0.595647170620519 + 29 -0.617975943712096 0.065479439547976 -0.008893482562458 + 29 0.247596212525778 0.267533706966862 -0.179579266836657 + 29 -0.016532727199147 -0.238742090162647 0.044604984204370 + 29 -0.687892193383506 -0.637666484907678 -0.196569684193245 + 29 -0.150582230976439 0.468118452728575 0.693501762275742 + 29 0.327856283048147 -0.662201605743235 0.212869432343687 + 29 0.514239257005377 -0.166189566192401 0.028866367991933 + 29 -0.575529824484895 -0.347820471922246 -0.563101225328725 + 29 -0.485701461911369 0.294769295134603 -0.447346142780716 + 29 -0.640825701405780 0.266076923442867 0.683676121490334 + 29 0.357073830812259 0.006293967884429 -0.052113288876444 + 29 0.499654352266611 0.572513625019778 0.125882039113523 + 29 -0.353989824100304 0.314795633236904 -0.704319677355988 + 29 0.558413436727158 -0.050143358346081 -0.548696219242079 + 29 0.257394248036052 -0.067992066134454 0.494863352846875 + 29 -0.096027248761843 0.609612857822763 -0.044663214674313 + 29 -0.632085486217306 0.576824740618058 0.267664668547984 + 29 0.652499772983697 -0.427757205110985 -0.163397109899334 + 29 0.756090757299961 -0.577360172049222 -0.067837809036309 + 29 -0.295083417382586 0.292390493856907 0.365282925882965 + 29 0.182668366366949 0.762059842563913 0.654696667032414 + Velocity (bohr/fs) + 29 -0.000107941472326 -0.000240942619879 -0.002579121368189 + 29 -0.006786760823099 0.001515465810365 -0.004530477574396 + 29 -0.002426943511682 -0.007221909321373 -0.003840859343217 + 29 0.003208896178908 0.002879601310145 0.002969453716891 + 29 -0.011232395628746 -0.002065280570329 -0.004816649747417 + 29 0.000331670216908 -0.005579064899450 0.001699408378070 + 29 0.002927879541221 -0.004380646145942 -0.003278317558161 + 29 0.000699993081445 -0.004388363852012 -0.004948545574238 + 29 -0.001253478969806 -0.009659893822512 0.007144511724392 + 29 -0.007617624138633 -0.007442241625123 0.006778596140628 + 29 -0.001330399311902 0.001124403899383 0.012368708596230 + 29 0.002239637214539 0.004705903062143 0.004921337224773 + 29 -0.000212078955646 -0.000675027422573 -0.001050474547411 + 29 -0.001655543953860 0.001290436298285 0.011012156474643 + 29 0.011312940843966 -0.000711958829344 -0.003677799165748 + 29 -0.003786178378683 -0.004126422464560 0.005584682248950 + 29 -0.003316103760735 0.005642129633816 -0.000811305674599 + 29 -0.001052169048999 -0.001601785743125 -0.000789590113487 + 29 0.004171722913069 0.001340620369567 0.008966705213536 + 29 -0.000223312665290 -0.005103236000944 0.005493722930702 + 29 0.000011873075688 -0.003903595920086 0.007632384411924 + 29 0.006690431634528 -0.003008233960897 0.002688436780696 + 29 -0.004742241152955 -0.007672193967929 0.006320264732762 + 29 0.000181977100710 0.009846003873084 -0.008012272921183 + 29 0.000528358744482 0.005125329206286 0.006320272816229 + 29 0.001853557275173 -0.002842886103795 -0.009342089229328 + 29 0.002059368513153 0.003046130032396 -0.002814784914533 + 29 -0.002727826045868 -0.003247567129769 0.008186751671892 + 29 0.006581211983285 0.006916359118987 -0.002943571346720 + 29 0.004561084848955 0.004274247382640 -0.001753501171404 + 29 0.007002699715469 -0.002140959593391 -0.010306859868861 + 29 0.006114770862098 -0.003763299226490 -0.003670911134150 + 29 -0.001289702348551 -0.007960799851924 0.005550822660322 + 29 0.000529523754753 -0.003442269738011 0.005689713697799 + 29 0.002282732320770 -0.002751369433429 -0.009021596837532 + 29 -0.000570240142797 0.001678453480999 0.002046036592149 + 29 0.007437936864534 0.000210419779886 0.001085562007804 + 29 -0.002363913785653 -0.002909613308749 0.000458087170934 + 29 -0.000045455067133 0.000710771710210 0.010820943604467 + 29 -0.001378757506276 -0.003154966905136 0.017134042060727 + 29 0.001083453605148 0.004540074702929 0.010161822398951 + 29 0.003220420115135 -0.002464555540254 0.004393604890405 + 29 0.000289815108593 -0.000505661837884 0.008828690149924 + 29 -0.001198006652821 0.005170853157995 0.003454659187990 + 29 0.001921623793659 -0.006378010864813 0.012061586476163 + 29 0.002061051998370 -0.000012581479911 0.001927926650794 + 29 -0.000788779019856 -0.001827869076101 0.007820800517090 + 29 0.007855404885742 -0.000292254310660 0.006951546065202 + 29 -0.001259889986489 0.001142751503303 -0.006066404087595 + 29 0.003303379802056 -0.005995562569690 -0.000875935003971 + 29 -0.008860619141036 0.004048671782248 -0.005086077852354 + 29 -0.006960836189436 -0.001729592876673 -0.003048964838238 + 29 0.005822202684499 0.004039932931811 -0.003742550011219 + 29 -0.005670705440205 0.006134316306625 0.001124935693944 + 29 -0.004188649833847 -0.002568783577822 -0.002884683065621 + 29 0.007498914209884 0.007402089273062 0.000072107618466 + 29 0.006707765630429 0.001621996906131 -0.002921207737276 + 29 0.006906958465820 0.000653067389063 0.007808532495310 + 29 -0.006674851718711 -0.004882582247945 0.004007920179568 + 29 -0.003053514404559 0.003840044343649 -0.003651529375722 + 29 0.000041954605803 0.006971011077891 0.003252353885518 + 29 0.001071747280736 -0.002884399475680 -0.009079685152979 + 29 -0.001249115151304 0.002423677534312 0.002546463865155 + 29 0.002318494774136 0.006194083972091 -0.001609566679849 + 29 0.003406439913298 -0.000819922062218 -0.002830770677574 + 29 -0.002113753711958 0.005887207567035 0.005644775652147 + 29 -0.002878132924269 0.002673568527707 -0.004033008680334 + 29 0.001061044103966 0.001388417421646 0.005983936529586 + 29 0.001480895097979 -0.002102244175728 -0.001746005905369 + 29 -0.001233865939138 -0.004805976754005 -0.001341876241816 + 29 0.000336818359183 0.002822484557598 0.005074679362503 + 29 -0.002187665970567 -0.003119113592235 0.000095158291759 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459072E+06 + 29 0.1661387935E+03 -0.1678678494E+04 0.1899865810E+02 + 29 0.1661895646E+03 -0.1678556088E+04 0.1899991736E+02 + 29 0.1661746550E+03 -0.1678467325E+04 0.1900013605E+02 + 29 0.1661955386E+03 -0.1678353605E+04 0.1900136481E+02 + 29 0.1662137572E+03 -0.1678348693E+04 0.1900053153E+02 + 29 0.1662214194E+03 -0.1678246420E+04 0.1900209200E+02 + 29 0.1661513382E+03 -0.1678634255E+04 0.1900092689E+02 + 29 0.1661564174E+03 -0.1678771355E+04 0.1899668398E+02 + 29 0.1661855947E+03 -0.1678509335E+04 0.1899917214E+02 + 29 0.1661502955E+03 -0.1678896098E+04 0.1899587082E+02 + 29 0.1662183949E+03 -0.1678242025E+04 0.1900207961E+02 + 29 0.1661840410E+03 -0.1678548764E+04 0.1900006592E+02 + 29 0.1661830215E+03 -0.1678341468E+04 0.1900085158E+02 + 29 0.1661939971E+03 -0.1678265898E+04 0.1900147791E+02 + 29 0.1661850544E+03 -0.1678511804E+04 0.1899880685E+02 + 29 0.1662382324E+03 -0.1678278232E+04 0.1900221580E+02 + 29 0.1662093395E+03 -0.1678413193E+04 0.1900066324E+02 + 29 0.1661267135E+03 -0.1678642658E+04 0.1900119442E+02 + 29 0.1661523331E+03 -0.1678672032E+04 0.1899787811E+02 + 29 0.1662088438E+03 -0.1678377246E+04 0.1899931074E+02 + 29 0.1661883068E+03 -0.1678384757E+04 0.1899982069E+02 + 29 0.1661900169E+03 -0.1678653631E+04 0.1899754132E+02 + 29 0.1661414908E+03 -0.1678823436E+04 0.1899810089E+02 + 29 0.1661568089E+03 -0.1678422457E+04 0.1900085641E+02 + 29 0.1661439986E+03 -0.1678903802E+04 0.1899530357E+02 + 29 0.1662200987E+03 -0.1678235698E+04 0.1900184635E+02 + 29 0.1662415735E+03 -0.1678178050E+04 0.1900150353E+02 + 29 0.1661807533E+03 -0.1678612241E+04 0.1899784933E+02 + 29 0.1661897708E+03 -0.1678181841E+04 0.1900341832E+02 + 29 0.1661358611E+03 -0.1678677892E+04 0.1899744280E+02 + 29 0.1662165654E+03 -0.1678282735E+04 0.1900063831E+02 + 29 0.1661377521E+03 -0.1678639147E+04 0.1899942159E+02 + 29 0.1661679074E+03 -0.1678493653E+04 0.1900084351E+02 + 29 0.1661884082E+03 -0.1678317315E+04 0.1900300180E+02 + 29 0.1661815423E+03 -0.1678431175E+04 0.1899917076E+02 + 29 0.1661874613E+03 -0.1678446061E+04 0.1899912928E+02 + 29 0.1662324787E+03 -0.1678463491E+04 0.1899863853E+02 + 29 0.1662718495E+03 -0.1678242354E+04 0.1900187110E+02 + 29 0.1661905989E+03 -0.1678350427E+04 0.1899953629E+02 + 29 0.1661629184E+03 -0.1678415318E+04 0.1900067015E+02 + 29 0.1661685772E+03 -0.1678520936E+04 0.1900149436E+02 + 29 0.1662062817E+03 -0.1678361672E+04 0.1900010634E+02 + 29 0.1661770752E+03 -0.1678468849E+04 0.1899870887E+02 + 29 0.1662192960E+03 -0.1678274503E+04 0.1900168187E+02 + 29 0.1661762292E+03 -0.1678519568E+04 0.1899897308E+02 + 29 0.1662058962E+03 -0.1678387449E+04 0.1900091906E+02 + 29 0.1661708432E+03 -0.1678445045E+04 0.1900030002E+02 + 29 0.1661453364E+03 -0.1678690652E+04 0.1899797032E+02 + 29 0.1662501173E+03 -0.1678059082E+04 0.1900185961E+02 + 29 0.1661908603E+03 -0.1678459532E+04 0.1899945803E+02 + 29 0.1662114030E+03 -0.1678411001E+04 0.1899844311E+02 + 29 0.1662268209E+03 -0.1678180592E+04 0.1900209735E+02 + 29 0.1661841876E+03 -0.1678345040E+04 0.1900002633E+02 + 29 0.1661216518E+03 -0.1678613533E+04 0.1899890684E+02 + 29 0.1661599548E+03 -0.1678474425E+04 0.1900002674E+02 + 29 0.1662034366E+03 -0.1678262187E+04 0.1900181357E+02 + 29 0.1662256035E+03 -0.1678186118E+04 0.1900140684E+02 + 29 0.1661455789E+03 -0.1678494894E+04 0.1899946456E+02 + 29 0.1661618022E+03 -0.1678704173E+04 0.1899856344E+02 + 29 0.1661405314E+03 -0.1678502845E+04 0.1900102173E+02 + 29 0.1661958526E+03 -0.1678446628E+04 0.1899963845E+02 + 29 0.1661563549E+03 -0.1678522748E+04 0.1899851398E+02 + 29 0.1661917371E+03 -0.1678318146E+04 0.1900238915E+02 + 29 0.1662023936E+03 -0.1678516736E+04 0.1899861264E+02 + 29 0.1661758886E+03 -0.1678496972E+04 0.1899971927E+02 + 29 0.1662072161E+03 -0.1678363868E+04 0.1899975699E+02 + 29 0.1661914344E+03 -0.1678173609E+04 0.1900314837E+02 + 29 0.1661883632E+03 -0.1678420140E+04 0.1899939059E+02 + 29 0.1661450961E+03 -0.1678732193E+04 0.1899790987E+02 + 29 0.1662176539E+03 -0.1678221123E+04 0.1900274595E+02 + 29 0.1662059163E+03 -0.1678484404E+04 0.1899871811E+02 + 29 0.1661856284E+03 -0.1678479451E+04 0.1899966392E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3800000000E+02, Etot,Ep,Ek (eV) = -0.3576745889E+06 -0.3576804421E+06 0.5853147116E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3800000000E+02 0.62892E+03 0.30000E+03 0.24045E+03 0.10000E+03 0.91372E+04 + TOTAL MOMENTUM + 0.18612E+01 -0.17441E+01 0.79159E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9305343600E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730227E+03 -0.108624E+01 -0.714739E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.108623E+01 0.730064E+03 -0.304847E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.714480E-01 -0.304858E+00 0.731089E+03 + Pressure Internal(Hartree/bohr^3) + -0.4652199861E-02 0.6920288382E-05 0.4552699267E-06 + 0.6920288382E-05 -0.4651161660E-02 0.1942180906E-05 + 0.4552699267E-06 0.1942180906E-05 -0.4657690448E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997793471925835 0.998760444248197 0.004361720278308 1 1 1 + 29 0.161882067740982 0.173185531660724 0.991550233835591 1 1 1 + 29 0.159983210234206 0.993803541047495 0.248430868279018 1 1 1 + 29 0.005928066536417 0.163844112606445 0.258747915068218 1 1 1 + 29 0.990515867556990 0.000933641574683 0.486997951651647 1 1 1 + 29 0.162925290160830 0.160932297725881 0.497513759026374 1 1 1 + 29 0.172391217218240 0.995603106316136 0.740283817015110 1 1 1 + 29 0.003434290795325 0.166363384770841 0.738794414365585 1 1 1 + 29 0.997371247423714 0.325219178777900 0.005850594088600 1 1 1 + 29 0.157279489742739 0.491492287389104 0.012553953598261 1 1 1 + 29 0.172159529519180 0.334223447346740 0.266509328217887 1 1 1 + 29 0.004075127387422 0.506695992341878 0.255762033953412 1 1 1 + 29 0.000981678707383 0.334405568299949 0.507373723220284 1 1 1 + 29 0.163161277391894 0.497699346495290 0.512923013735900 1 1 1 + 29 0.177039557410415 0.334103174396584 0.742890232763788 1 1 1 + 29 0.992992820606508 0.492053057161172 0.753496287194418 1 1 1 + 29 0.997671434441468 0.674551301380713 0.994906066922781 1 1 1 + 29 0.162847073752441 0.828414964971806 0.996296491982993 1 1 1 + 29 0.170957037624869 0.666330810922220 0.263560344303262 1 1 1 + 29 0.996378865905582 0.830177086698744 0.258067402533653 1 1 1 + 29 0.997463827649535 0.663084320694812 0.509304413558013 1 1 1 + 29 0.175585938288405 0.833370977609749 0.498822959883888 1 1 1 + 29 0.158237265619241 0.661205955038549 0.760766961557659 1 1 1 + 29 0.998394839517518 0.840666534993015 0.737578488145988 1 1 1 + 29 0.336306550680427 0.008226840540314 0.007572564301457 1 1 1 + 29 0.505873944898946 0.160935168981338 0.984171606697137 1 1 1 + 29 0.505537281844526 0.995334117207950 0.241332605135993 1 1 1 + 29 0.326846592905683 0.168225322046969 0.260652841027839 1 1 1 + 29 0.337930165391981 0.002660468115040 0.499257334273991 1 1 1 + 29 0.507946219641175 0.171795266009850 0.494915590408689 1 1 1 + 29 0.507748342243845 0.995476390032297 0.735639934880058 1 1 1 + 29 0.337400305590396 0.159682215077879 0.750984084859868 1 1 1 + 29 0.328090155051495 0.323290268217917 0.011981956732382 1 1 1 + 29 0.501243905814991 0.495828865262069 0.009027421144531 1 1 1 + 29 0.504120419466651 0.331475988045779 0.235382377927396 1 1 1 + 29 0.332137058030331 0.501776796142596 0.256724136682624 1 1 1 + 29 0.339260769748324 0.338728769271517 0.495711440103537 1 1 1 + 29 0.494755986165292 0.492238374437773 0.507429432805822 1 1 1 + 29 0.503830359650615 0.337780199041660 0.757717336421684 1 1 1 + 29 0.337256375597113 0.497133831881238 0.766374871953340 1 1 1 + 29 0.339020857548927 0.672831464334238 0.014651499574607 1 1 1 + 29 0.504208726393757 0.832493310575982 0.011957027802106 1 1 1 + 29 0.496092193707323 0.667888079935006 0.259175518249199 1 1 1 + 29 0.334809955284772 0.838040254033196 0.261290815552193 1 1 1 + 29 0.338163575468811 0.659694521944580 0.512421433209173 1 1 1 + 29 0.497276626181097 0.837573948328500 0.496336839467379 1 1 1 + 29 0.494506229518129 0.661370323880231 0.761953863882025 1 1 1 + 29 0.341860883482763 0.834303857753661 0.756160483532611 1 1 1 + 29 0.661483162172010 0.001710787232324 0.987917353987843 1 1 1 + 29 0.834236936727110 0.162783647123057 0.005502909253107 1 1 1 + 29 0.827352285215853 0.004654164339558 0.238481348421473 1 1 1 + 29 0.657853927935764 0.166330274712389 0.245422176414011 1 1 1 + 29 0.672006393087033 0.004730560240771 0.494308014433503 1 1 1 + 29 0.829883623069603 0.168955358651399 0.501355089370611 1 1 1 + 29 0.825113519238482 0.993378997103946 0.744657960611648 1 1 1 + 29 0.670213780922959 0.174938135138083 0.757451974610639 1 1 1 + 29 0.673807364989538 0.329472488394261 0.000358016190223 1 1 1 + 29 0.842016580275156 0.498745506754962 0.009140632969221 1 1 1 + 29 0.824093303700587 0.327187553331125 0.246842213447218 1 1 1 + 29 0.661386330899246 0.504502109649494 0.241553743823097 1 1 1 + 29 0.661260694247119 0.340224261284737 0.511179112397250 1 1 1 + 29 0.836650182927063 0.498222748103290 0.490838852794629 1 1 1 + 29 0.836895519349901 0.339462253081782 0.753895058071431 1 1 1 + 29 0.665369256829630 0.506432707787692 0.740272771120756 1 1 1 + 29 0.673059868356081 0.665689130658460 0.991269249372280 1 1 1 + 29 0.833738829505638 0.836856342552918 0.010478865985793 1 1 1 + 29 0.830831525315088 0.672799381479807 0.245954883775734 1 1 1 + 29 0.662279409158862 0.838586765617653 0.258790533484183 1 1 1 + 29 0.673084509898749 0.661784372751423 0.496425844169410 1 1 1 + 29 0.837909053391737 0.825318222436493 0.498399078774600 1 1 1 + 29 0.831762929403281 0.671029982862857 0.758696624031992 1 1 1 + 29 0.666787856382583 0.836713218379265 0.757442374789952 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002206528074165 -0.001239555751802 0.004361720278308 1 1 1 + 29 0.161882067740982 0.173185531660724 -0.008449766164409 1 1 1 + 29 0.159983210234206 -0.006196458952506 0.248430868279018 1 1 1 + 29 0.005928066536417 0.163844112606445 0.258747915068218 1 1 1 + 29 -0.009484132443011 0.000933641574683 0.486997951651647 1 1 1 + 29 0.162925290160830 0.160932297725881 0.497513759026373 1 1 1 + 29 0.172391217218240 -0.004396893683864 0.740283817015111 1 1 1 + 29 0.003434290795325 0.166363384770840 0.738794414365586 1 1 1 + 29 -0.002628752576286 0.325219178777900 0.005850594088600 1 1 1 + 29 0.157279489742739 0.491492287389103 0.012553953598261 1 1 1 + 29 0.172159529519180 0.334223447346740 0.266509328217888 1 1 1 + 29 0.004075127387423 0.506695992341879 0.255762033953411 1 1 1 + 29 0.000981678707383 0.334405568299949 0.507373723220284 1 1 1 + 29 0.163161277391894 0.497699346495291 0.512923013735900 1 1 1 + 29 0.177039557410415 0.334103174396585 0.742890232763788 1 1 1 + 29 -0.007007179393491 0.492053057161172 0.753496287194418 1 1 1 + 29 -0.002328565558532 0.674551301380713 -0.005093933077218 1 1 1 + 29 0.162847073752441 0.828414964971806 -0.003703508017008 1 1 1 + 29 0.170957037624869 0.666330810922221 0.263560344303262 1 1 1 + 29 -0.003621134094419 0.830177086698745 0.258067402533653 1 1 1 + 29 -0.002536172350464 0.663084320694812 0.509304413558013 1 1 1 + 29 0.175585938288405 0.833370977609749 0.498822959883888 1 1 1 + 29 0.158237265619240 0.661205955038548 0.760766961557659 1 1 1 + 29 -0.001605160482483 0.840666534993015 0.737578488145989 1 1 1 + 29 0.336306550680427 0.008226840540313 0.007572564301457 1 1 1 + 29 0.505873944898946 0.160935168981337 -0.015828393302862 1 1 1 + 29 0.505537281844526 -0.004665882792050 0.241332605135994 1 1 1 + 29 0.326846592905683 0.168225322046969 0.260652841027839 1 1 1 + 29 0.337930165391981 0.002660468115040 0.499257334273991 1 1 1 + 29 0.507946219641174 0.171795266009849 0.494915590408690 1 1 1 + 29 0.507748342243845 -0.004523609967704 0.735639934880058 1 1 1 + 29 0.337400305590395 0.159682215077879 0.750984084859869 1 1 1 + 29 0.328090155051495 0.323290268217917 0.011981956732382 1 1 1 + 29 0.501243905814992 0.495828865262069 0.009027421144531 1 1 1 + 29 0.504120419466651 0.331475988045780 0.235382377927396 1 1 1 + 29 0.332137058030331 0.501776796142596 0.256724136682624 1 1 1 + 29 0.339260769748324 0.338728769271517 0.495711440103537 1 1 1 + 29 0.494755986165294 0.492238374437773 0.507429432805822 1 1 1 + 29 0.503830359650615 0.337780199041660 0.757717336421684 1 1 1 + 29 0.337256375597113 0.497133831881237 0.766374871953339 1 1 1 + 29 0.339020857548927 0.672831464334238 0.014651499574607 1 1 1 + 29 0.504208726393757 0.832493310575981 0.011957027802106 1 1 1 + 29 0.496092193707323 0.667888079935006 0.259175518249200 1 1 1 + 29 0.334809955284772 0.838040254033196 0.261290815552192 1 1 1 + 29 0.338163575468811 0.659694521944580 0.512421433209173 1 1 1 + 29 0.497276626181097 0.837573948328500 0.496336839467378 1 1 1 + 29 0.494506229518129 0.661370323880232 0.761953863882025 1 1 1 + 29 0.341860883482763 0.834303857753661 0.756160483532611 1 1 1 + 29 0.661483162172008 0.001710787232324 -0.012082646012157 1 1 1 + 29 0.834236936727109 0.162783647123057 0.005502909253107 1 1 1 + 29 0.827352285215853 0.004654164339558 0.238481348421473 1 1 1 + 29 0.657853927935763 0.166330274712389 0.245422176414011 1 1 1 + 29 0.672006393087033 0.004730560240771 0.494308014433502 1 1 1 + 29 0.829883623069603 0.168955358651399 0.501355089370611 1 1 1 + 29 0.825113519238482 -0.006621002896054 0.744657960611648 1 1 1 + 29 0.670213780922959 0.174938135138083 0.757451974610638 1 1 1 + 29 0.673807364989538 0.329472488394261 0.000358016190223 1 1 1 + 29 0.842016580275156 0.498745506754962 0.009140632969221 1 1 1 + 29 0.824093303700587 0.327187553331125 0.246842213447218 1 1 1 + 29 0.661386330899247 0.504502109649493 0.241553743823098 1 1 1 + 29 0.661260694247119 0.340224261284737 0.511179112397250 1 1 1 + 29 0.836650182927062 0.498222748103290 0.490838852794629 1 1 1 + 29 0.836895519349901 0.339462253081783 0.753895058071432 1 1 1 + 29 0.665369256829630 0.506432707787692 0.740272771120756 1 1 1 + 29 0.673059868356081 0.665689130658460 -0.008730750627721 1 1 1 + 29 0.833738829505638 0.836856342552917 0.010478865985793 1 1 1 + 29 0.830831525315088 0.672799381479806 0.245954883775734 1 1 1 + 29 0.662279409158862 0.838586765617653 0.258790533484183 1 1 1 + 29 0.673084509898749 0.661784372751423 0.496425844169409 1 1 1 + 29 0.837909053391737 0.825318222436493 0.498399078774600 1 1 1 + 29 0.831762929403280 0.671029982862857 0.758696624031993 1 1 1 + 29 0.666787856382582 0.836713218379264 0.757442374789952 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.271650706336975 -0.089068820153785 0.513721308830586 + 29 -0.172147739550320 0.787691781488222 -0.334404755863124 + 29 -0.584211542690391 -0.229559296000175 0.082216314622752 + 29 0.556388118374195 -0.466675036187909 0.483924658376218 + 29 -0.255373709388221 0.180641672267400 -0.595982787886286 + 29 -0.454058741193263 -0.171589371563760 -0.393079370353852 + 29 0.372567722336589 -0.211703231663658 -0.591517377507508 + 29 0.424082745019188 0.294745379999203 -0.520811434596334 + 29 -0.103573382423327 -0.300009055534757 -0.068747518736020 + 29 -0.557820660525668 -0.398920677811631 0.472752269168291 + 29 0.733139540781435 0.012495202565963 0.368575708381897 + 29 0.267969956000565 0.395964657587960 0.026487683006940 + 29 0.140603336044433 0.197159690080220 0.584387604111500 + 29 -0.390266853938872 -0.389017893991277 0.200015418743906 + 29 0.465060771439628 0.291814224296470 -0.336110286625150 + 29 -0.597370333729027 -0.620348911794082 -0.185276529827298 + 29 -0.007026772211584 0.496070614526793 -0.395020908580246 + 29 -0.379308899807530 -0.484782737007244 -0.218013014792255 + 29 0.196881057470533 -0.125540346587587 0.370404048928553 + 29 -0.478552100996167 0.011737037816058 0.274053326151423 + 29 -0.273094796256002 -0.152348376484815 0.105226150181447 + 29 0.507719139458745 0.228448980588546 -0.444679789594499 + 29 -0.685180273740061 -0.072846224036061 0.288278271184879 + 29 -0.250909802936607 0.246658319002597 -0.489092780768199 + 29 0.369293992528809 0.616120209149706 0.163423214621530 + 29 0.539239203241358 -0.501521902558768 -0.554255461136312 + 29 0.514859446070253 -0.811921075131665 -0.558513752588383 + 29 -0.548388177081006 0.393051082854819 0.277932585570797 + 29 0.051111793828846 -0.074500594895411 0.126384740501419 + 29 0.571442923379727 0.236030755911293 -0.374982338106181 + 29 0.367452028836087 -0.512021508189476 -0.399436584742428 + 29 0.055419147195467 -0.559871806595147 0.346688789952767 + 29 -0.468025968408622 -0.558963429140120 0.475987164204064 + 29 0.135109808351770 -0.389278149613348 0.302571737303108 + 29 0.329049193163081 0.028045956889777 -0.594692194522836 + 29 -0.056844000264848 0.149672714152724 0.389446743023402 + 29 0.111579924910603 0.649867902051093 -0.480956625429863 + 29 -0.499743180014924 -0.769486645428432 0.456625016536149 + 29 0.437945369476990 0.453067607732086 -0.143564646525052 + 29 0.572395947471339 -0.134570895048823 -0.072410369563545 + 29 0.623696647887746 0.421948455376908 0.366680237138282 + 29 0.231317521159108 0.085321379345931 0.586781579165253 + 29 -0.467561932938154 0.153166974741806 0.011153028743882 + 29 0.157521167507651 0.210786219907369 0.665901371286052 + 29 0.468338104487557 -0.401453375926871 -0.025164143351102 + 29 -0.483711544287471 0.565220695291885 -0.412890201816033 + 29 -0.631924947425407 -0.434802467042380 0.282457772002434 + 29 0.449670878167594 0.059675360122141 -0.051916718672906 + 29 -0.542263211966481 0.159134228493452 -0.507579976824800 + 29 -0.126610140803368 -0.059362281977832 0.569036231640026 + 29 -0.164643457112177 0.206656076853803 -0.612019701904247 + 29 -0.647953545591931 0.052322328448981 0.002653392010123 + 29 0.270785853804392 0.279134926854243 -0.191004123078314 + 29 -0.040895829855025 -0.224875433672161 0.051339089539563 + 29 -0.694442583348705 -0.644197258494656 -0.203341002100561 + 29 -0.127174109016496 0.492404840373030 0.701127956167809 + 29 0.340728253452548 -0.661469069150469 0.193813202636816 + 29 0.526292114262626 -0.153341923294792 0.035668919049251 + 29 -0.583617859173635 -0.351763129092234 -0.541357647783733 + 29 -0.503508227487626 0.311094336561376 -0.462937723614779 + 29 -0.622739065407093 0.279155318985755 0.689615208217566 + 29 0.360588807812602 -0.004131776172953 -0.084418320924029 + 29 0.478618543506505 0.571241042389890 0.134693803192468 + 29 -0.346038922121041 0.336105150287560 -0.708751409523085 + 29 0.570127335036787 -0.053295169542403 -0.562982285337560 + 29 0.256210547694695 -0.052671636371520 0.515121535462381 + 29 -0.105483340966309 0.624517397923055 -0.065207061425228 + 29 -0.615069729012009 0.583620365374829 0.285039226742606 + 29 0.648888944836498 -0.429618504750289 -0.172469410153663 + 29 0.759674461819127 -0.583328658445204 -0.078306127147716 + 29 -0.303919591702915 0.291744874835584 0.382918119143111 + 29 0.172232817461180 0.764346488627733 0.658937460184753 + Velocity (bohr/fs) + 29 -0.000037613677068 -0.000239842688130 -0.003027619266368 + 29 -0.007503759155871 0.001449274253862 -0.004939945671254 + 29 -0.002521560830017 -0.007969322211011 -0.004302195468354 + 29 0.003403690168385 0.003349806594322 0.003157072478949 + 29 -0.012423216730668 -0.002356856734933 -0.005176524995086 + 29 0.000508504951739 -0.006154664151875 0.002009284041575 + 29 0.003142541492053 -0.004811479155150 -0.003469816946472 + 29 0.000651945674830 -0.004973529990731 -0.005348748411098 + 29 -0.001360307060244 -0.010661391096381 0.007972428926546 + 29 -0.008308199619998 -0.008160147606467 0.007400054366767 + 29 -0.001705004068501 0.001247705449496 0.013653050663712 + 29 0.002409676232523 0.005115963430003 0.005468078900867 + 29 -0.000278518874021 -0.000811160336138 -0.001349763720598 + 29 -0.001725466407609 0.001554878917927 0.012195973580002 + 29 0.012450847680982 -0.000877732599954 -0.003991736078631 + 29 -0.004032142127771 -0.004402365324564 0.006270936657392 + 29 -0.003688437914593 0.006127458503942 -0.000783435170126 + 29 -0.001055728601111 -0.001635230788910 -0.000812031325239 + 29 0.004582837689356 0.001531102265947 0.009865261250730 + 29 -0.000104517635164 -0.005682716678344 0.006031730331245 + 29 0.000097754014516 -0.004298579762645 0.008460999281202 + 29 0.007289884965269 -0.003417884887326 0.003123767882859 + 29 -0.005069916519733 -0.008516319084196 0.006943420203528 + 29 0.000278351853513 0.010885866630178 -0.008770316006833 + 29 0.000477006131242 0.005516768604688 0.006985098888071 + 29 0.001897337872694 -0.003011861481398 -0.010228775240709 + 29 0.002134711032883 0.003637500383734 -0.002963909725884 + 29 -0.002868730721141 -0.003735629023955 0.009028599984601 + 29 0.007309276504895 0.007723572115799 -0.003315071691259 + 29 0.004901003767731 0.004683799592070 -0.001839092065714 + 29 0.007680574601541 -0.002229557834707 -0.011349458433975 + 29 0.006789202783052 -0.004018116628676 -0.004191161351337 + 29 -0.001290821578630 -0.008688132039286 0.006030783023774 + 29 0.000549019862314 -0.003715833952849 0.006240446053901 + 29 0.002440187430619 -0.003069790999962 -0.009861935896324 + 29 -0.000616236622805 0.001823975078634 0.002158298649484 + 29 0.008243862438882 0.000036622213660 0.001354008153277 + 29 -0.002479757635900 -0.003004831446914 0.000367421807771 + 29 -0.000184578385176 0.000652140671227 0.012089982467453 + 29 -0.001709398672115 -0.003471173008095 0.019089272328380 + 29 0.001016085837116 0.004925062645542 0.011197311527292 + 29 0.003512820027506 -0.002769000526941 0.004709498648832 + 29 0.000465783770333 -0.000610053547196 0.009821566330966 + 29 -0.001384286196625 0.005691172665227 0.003642240932891 + 29 0.001996718015199 -0.006976824680785 0.013429171463070 + 29 0.002441093287680 -0.000184374911184 0.002272098185175 + 29 -0.000686053760154 -0.001900391728804 0.008616423345316 + 29 0.008606008696411 -0.000345148230320 0.007752272966847 + 29 -0.001237067962848 0.001224219221636 -0.006596869540293 + 29 0.003715322501368 -0.006655963556306 -0.001146938950975 + 29 -0.009813852049220 0.004442188739292 -0.005475654010746 + 29 -0.007552641487004 -0.001942160099261 -0.003391268288689 + 29 0.006399104599523 0.004411902378673 -0.004107724230190 + 29 -0.006300404472766 0.006895167021295 0.001237040417945 + 29 -0.004450725516684 -0.002663721816409 -0.003148835344577 + 29 0.008385224589828 0.008089851350923 -0.000131115605513 + 29 0.007361601679912 0.002005187458234 -0.003311702399444 + 29 0.007526854911239 0.000775010523263 0.008677828770813 + 29 -0.007250642828203 -0.005326243611052 0.004626496145861 + 29 -0.003247371650427 0.004180540195298 -0.003924670834673 + 29 0.000238157355067 0.007673175710231 0.003410392848806 + 29 0.001083649401782 -0.003209449615562 -0.010081176117673 + 29 -0.001537985800247 0.002523208829696 0.002793654488453 + 29 0.002685590105621 0.006792770093227 -0.001576634296562 + 29 0.003618915004677 -0.000896552987681 -0.002980992860856 + 29 -0.002429548993189 0.006568268119955 0.006127205949424 + 29 -0.003171613180058 0.002787536832085 -0.004470390659947 + 29 0.001369488125169 0.001368871030519 0.006573845159696 + 29 0.001450401263857 -0.002208986488663 -0.001891672376074 + 29 -0.001602470985234 -0.005171138455587 -0.001470796646173 + 29 0.000465509409528 0.003051717343668 0.005532599358253 + 29 -0.002487732399200 -0.003701570266390 -0.000093195909018 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459041E+06 + 29 0.1661391324E+03 -0.1678679034E+04 0.1899853719E+02 + 29 0.1661914817E+03 -0.1678554695E+04 0.1899980938E+02 + 29 0.1661740821E+03 -0.1678467981E+04 0.1900009437E+02 + 29 0.1661952379E+03 -0.1678347903E+04 0.1900136844E+02 + 29 0.1662140096E+03 -0.1678361416E+04 0.1900057787E+02 + 29 0.1662236510E+03 -0.1678243373E+04 0.1900220203E+02 + 29 0.1661517394E+03 -0.1678630547E+04 0.1900093665E+02 + 29 0.1661574295E+03 -0.1678781209E+04 0.1899646130E+02 + 29 0.1661884671E+03 -0.1678519464E+04 0.1899918137E+02 + 29 0.1661520166E+03 -0.1678923759E+04 0.1899584207E+02 + 29 0.1662173033E+03 -0.1678218303E+04 0.1900196735E+02 + 29 0.1661878547E+03 -0.1678557225E+04 0.1900016098E+02 + 29 0.1661821911E+03 -0.1678342642E+04 0.1900082142E+02 + 29 0.1661971168E+03 -0.1678280988E+04 0.1900164835E+02 + 29 0.1661880314E+03 -0.1678541038E+04 0.1899882325E+02 + 29 0.1662387936E+03 -0.1678286711E+04 0.1900228200E+02 + 29 0.1662112307E+03 -0.1678406904E+04 0.1900062432E+02 + 29 0.1661267301E+03 -0.1678643803E+04 0.1900124326E+02 + 29 0.1661535490E+03 -0.1678673729E+04 0.1899778445E+02 + 29 0.1662098847E+03 -0.1678386937E+04 0.1899920819E+02 + 29 0.1661893995E+03 -0.1678390637E+04 0.1899979088E+02 + 29 0.1661921354E+03 -0.1678663106E+04 0.1899744770E+02 + 29 0.1661437491E+03 -0.1678827391E+04 0.1899810889E+02 + 29 0.1661581801E+03 -0.1678438238E+04 0.1900091062E+02 + 29 0.1661454500E+03 -0.1678922116E+04 0.1899510897E+02 + 29 0.1662232456E+03 -0.1678248360E+04 0.1900211796E+02 + 29 0.1662424672E+03 -0.1678189857E+04 0.1900153870E+02 + 29 0.1661843716E+03 -0.1678627525E+04 0.1899793225E+02 + 29 0.1661919852E+03 -0.1678172017E+04 0.1900355046E+02 + 29 0.1661371968E+03 -0.1678684007E+04 0.1899738964E+02 + 29 0.1662195299E+03 -0.1678276705E+04 0.1900068445E+02 + 29 0.1661376558E+03 -0.1678624223E+04 0.1899940619E+02 + 29 0.1661671179E+03 -0.1678487018E+04 0.1900083642E+02 + 29 0.1661935131E+03 -0.1678321007E+04 0.1900324594E+02 + 29 0.1661838810E+03 -0.1678434848E+04 0.1899909365E+02 + 29 0.1661870909E+03 -0.1678444680E+04 0.1899897861E+02 + 29 0.1662354082E+03 -0.1678466727E+04 0.1899858270E+02 + 29 0.1662728884E+03 -0.1678257849E+04 0.1900191437E+02 + 29 0.1661897770E+03 -0.1678354887E+04 0.1899944863E+02 + 29 0.1661636303E+03 -0.1678423187E+04 0.1900069347E+02 + 29 0.1661702756E+03 -0.1678537987E+04 0.1900165745E+02 + 29 0.1662057801E+03 -0.1678355880E+04 0.1899996432E+02 + 29 0.1661773312E+03 -0.1678462057E+04 0.1899862314E+02 + 29 0.1662215265E+03 -0.1678291909E+04 0.1900179797E+02 + 29 0.1661774745E+03 -0.1678546170E+04 0.1899900862E+02 + 29 0.1662063847E+03 -0.1678374378E+04 0.1900080545E+02 + 29 0.1661722659E+03 -0.1678453874E+04 0.1900041309E+02 + 29 0.1661455027E+03 -0.1678716645E+04 0.1899788644E+02 + 29 0.1662512422E+03 -0.1678052392E+04 0.1900192479E+02 + 29 0.1661929252E+03 -0.1678454957E+04 0.1899939981E+02 + 29 0.1662155767E+03 -0.1678411426E+04 0.1899848808E+02 + 29 0.1662305265E+03 -0.1678182552E+04 0.1900222865E+02 + 29 0.1661874588E+03 -0.1678314317E+04 0.1899985476E+02 + 29 0.1661229965E+03 -0.1678604570E+04 0.1899891846E+02 + 29 0.1661612440E+03 -0.1678466368E+04 0.1900000955E+02 + 29 0.1662061449E+03 -0.1678271992E+04 0.1900198128E+02 + 29 0.1662269155E+03 -0.1678184826E+04 0.1900139539E+02 + 29 0.1661455929E+03 -0.1678495700E+04 0.1899945559E+02 + 29 0.1661633600E+03 -0.1678720269E+04 0.1899857775E+02 + 29 0.1661423130E+03 -0.1678505283E+04 0.1900112232E+02 + 29 0.1661962096E+03 -0.1678438804E+04 0.1899957379E+02 + 29 0.1661567263E+03 -0.1678524289E+04 0.1899838591E+02 + 29 0.1661927762E+03 -0.1678323308E+04 0.1900257380E+02 + 29 0.1662036475E+03 -0.1678533528E+04 0.1899860309E+02 + 29 0.1661792034E+03 -0.1678487994E+04 0.1899971095E+02 + 29 0.1662082204E+03 -0.1678348925E+04 0.1899956415E+02 + 29 0.1661938922E+03 -0.1678167471E+04 0.1900330847E+02 + 29 0.1661894742E+03 -0.1678415767E+04 0.1899940624E+02 + 29 0.1661466171E+03 -0.1678722532E+04 0.1899787415E+02 + 29 0.1662195673E+03 -0.1678209536E+04 0.1900283885E+02 + 29 0.1662076887E+03 -0.1678482832E+04 0.1899861834E+02 + 29 0.1661865537E+03 -0.1678476514E+04 0.1899963702E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3900000000E+02, Etot,Ep,Ek (eV) = -0.3576734048E+06 -0.3576803268E+06 0.6921990007E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3900000000E+02 0.74376E+03 0.30000E+03 0.25336E+03 0.10000E+03 0.98810E+04 + TOTAL MOMENTUM + 0.20431E+01 -0.19149E+01 0.86881E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7480442154E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730143E+03 -0.115917E+01 -0.641683E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.115920E+01 0.729946E+03 -0.343969E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.641665E-01 -0.343940E+00 0.731080E+03 + Pressure Internal(Hartree/bohr^3) + -0.4651661300E-02 0.7385043098E-05 0.4088034583E-06 + 0.7385043098E-05 -0.4650406722E-02 0.2191296861E-05 + 0.4088034583E-06 0.2191296861E-05 -0.4657636459E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997793452845555 0.998748840326509 0.004124829063486 1 1 1 + 29 0.161500755146707 0.173253906126128 0.991176007221610 1 1 1 + 29 0.159858752372994 0.993398896865425 0.248101039989167 1 1 1 + 29 0.006097686722517 0.164018135308138 0.258984247354788 1 1 1 + 29 0.989884359691774 0.000812234851610 0.486608376966542 1 1 1 + 29 0.162954385005735 0.160619753408686 0.497671518855344 1 1 1 + 29 0.172548809515050 0.995359313227775 0.740024698598150 1 1 1 + 29 0.003464561170690 0.166107791757492 0.738390882690425 1 1 1 + 29 0.997302627478738 0.324677794584433 0.006460924832728 1 1 1 + 29 0.156859864704828 0.491079099112750 0.013114841722756 1 1 1 + 29 0.172067491046794 0.334286963720047 0.267549442403427 1 1 1 + 29 0.004196091702224 0.506954019335893 0.256179871818296 1 1 1 + 29 0.000966498225823 0.334362840382093 0.507264388140965 1 1 1 + 29 0.163076046346672 0.497781327336981 0.513853479711126 1 1 1 + 29 0.177671008482060 0.334056391396310 0.742588528676601 1 1 1 + 29 0.992791450511243 0.491832974950430 0.753977735168836 1 1 1 + 29 0.997483459787512 0.674860191326641 0.994850302410391 1 1 1 + 29 0.162795907039394 0.828334994315757 0.996236685436460 1 1 1 + 29 0.171189278944677 0.666409738493589 0.264310806795022 1 1 1 + 29 0.996376882150652 0.829887319513644 0.258525744851077 1 1 1 + 29 0.997470719235663 0.662866258656312 0.509950279102880 1 1 1 + 29 0.175954003297631 0.833195149271145 0.499066479374484 1 1 1 + 29 0.157983607017333 0.660772331721559 0.761294866942366 1 1 1 + 29 0.998410782322476 0.841219734992434 0.736912994535303 1 1 1 + 29 0.336328286116993 0.008503760711680 0.008104965395855 1 1 1 + 29 0.505966896314397 0.160785139448169 0.983395275354169 1 1 1 + 29 0.505642504088752 0.995525218169302 0.241111824858161 1 1 1 + 29 0.326704187189995 0.168032145952270 0.261340297696020 1 1 1 + 29 0.338302409752655 0.003054709624977 0.499002523215194 1 1 1 + 29 0.508192062470511 0.172032380433155 0.494778895262963 1 1 1 + 29 0.508137303461024 0.995366312995517 0.734776287885073 1 1 1 + 29 0.337746008298101 0.159481297908734 0.750659974512863 1 1 1 + 29 0.328027624082424 0.322851283530287 0.012438109899892 1 1 1 + 29 0.501270948774432 0.495642165281048 0.009501423930062 1 1 1 + 29 0.504242512305859 0.331319304770196 0.234634520745109 1 1 1 + 29 0.332106041661055 0.501868730124432 0.256885088274282 1 1 1 + 29 0.339680233494851 0.338726094774037 0.495820015546587 1 1 1 + 29 0.494633069008649 0.492090575847684 0.507452741195480 1 1 1 + 29 0.503817890059920 0.337810276806856 0.758643299289249 1 1 1 + 29 0.337165236402543 0.496957823934592 0.767835288208085 1 1 1 + 29 0.339068295594626 0.673079578290566 0.015503856047188 1 1 1 + 29 0.504386181281449 0.832351560305396 0.012310987863958 1 1 1 + 29 0.496119205136988 0.667855911170426 0.259926405365053 1 1 1 + 29 0.334738288400253 0.838328897250478 0.261562338624230 1 1 1 + 29 0.338262088405983 0.659341673061157 0.513448555784695 1 1 1 + 29 0.497404444887192 0.837560599691840 0.496514902986540 1 1 1 + 29 0.494475672862337 0.661276486970801 0.762609756115328 1 1 1 + 29 0.342296445559651 0.834285846275251 0.756753803673031 1 1 1 + 29 0.661423890156212 0.001772081624587 0.987418246295432 1 1 1 + 29 0.834427215738004 0.162444764043700 0.005409244043975 1 1 1 + 29 0.826853159665867 0.004879167555000 0.238069069000882 1 1 1 + 29 0.657473448489678 0.166230904498022 0.245162835977063 1 1 1 + 29 0.672330704930167 0.004953513070033 0.493995920302212 1 1 1 + 29 0.829562736111534 0.169308421787065 0.501449141261115 1 1 1 + 29 0.824891489570339 0.993247711558099 0.744419317037161 1 1 1 + 29 0.670642119268787 0.175347086674576 0.757434599508011 1 1 1 + 29 0.674180252824299 0.329579328329964 0.000102755963872 1 1 1 + 29 0.842396595398801 0.498786085675991 0.009803807449827 1 1 1 + 29 0.823727769510471 0.326918498096940 0.247201652139783 1 1 1 + 29 0.661224309756113 0.504713045101002 0.241258497298499 1 1 1 + 29 0.661277186472706 0.340613462362290 0.511432658680239 1 1 1 + 29 0.836702903764289 0.498059170379046 0.490068882653162 1 1 1 + 29 0.836813773518411 0.339586885592025 0.754107262390527 1 1 1 + 29 0.665508577058401 0.506776630870148 0.740159643393423 1 1 1 + 29 0.673240363945410 0.665643799934463 0.991047209676217 1 1 1 + 29 0.833613189097420 0.837191538132627 0.010941981897276 1 1 1 + 29 0.830670584620328 0.672937116210955 0.245613739799353 1 1 1 + 29 0.662353519104521 0.838652467486437 0.259290213342488 1 1 1 + 29 0.673153911789482 0.661674768526346 0.496283005696810 1 1 1 + 29 0.837822056270064 0.825058692137953 0.498287435437112 1 1 1 + 29 0.831788783290666 0.671183510061671 0.759115659259154 1 1 1 + 29 0.666659836834858 0.836519183815839 0.757428341458941 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002206547154445 -0.001251159673491 0.004124829063487 1 1 1 + 29 0.161500755146707 0.173253906126127 -0.008823992778390 1 1 1 + 29 0.159858752372994 -0.006601103134575 0.248101039989168 1 1 1 + 29 0.006097686722517 0.164018135308138 0.258984247354788 1 1 1 + 29 -0.010115640308227 0.000812234851610 0.486608376966542 1 1 1 + 29 0.162954385005734 0.160619753408686 0.497671518855343 1 1 1 + 29 0.172548809515050 -0.004640686772225 0.740024698598151 1 1 1 + 29 0.003464561170689 0.166107791757492 0.738390882690426 1 1 1 + 29 -0.002697372521262 0.324677794584433 0.006460924832728 1 1 1 + 29 0.156859864704828 0.491079099112750 0.013114841722756 1 1 1 + 29 0.172067491046794 0.334286963720048 0.267549442403428 1 1 1 + 29 0.004196091702224 0.506954019335894 0.256179871818296 1 1 1 + 29 0.000966498225824 0.334362840382093 0.507264388140965 1 1 1 + 29 0.163076046346672 0.497781327336982 0.513853479711126 1 1 1 + 29 0.177671008482060 0.334056391396311 0.742588528676601 1 1 1 + 29 -0.007208549488757 0.491832974950430 0.753977735168837 1 1 1 + 29 -0.002516540212488 0.674860191326641 -0.005149697589608 1 1 1 + 29 0.162795907039395 0.828334994315758 -0.003763314563541 1 1 1 + 29 0.171189278944677 0.666409738493590 0.264310806795022 1 1 1 + 29 -0.003623117849349 0.829887319513644 0.258525744851077 1 1 1 + 29 -0.002529280764336 0.662866258656313 0.509950279102879 1 1 1 + 29 0.175954003297632 0.833195149271146 0.499066479374484 1 1 1 + 29 0.157983607017332 0.660772331721558 0.761294866942367 1 1 1 + 29 -0.001589217677524 0.841219734992435 0.736912994535304 1 1 1 + 29 0.336328286116993 0.008503760711680 0.008104965395855 1 1 1 + 29 0.505966896314397 0.160785139448168 -0.016604724645831 1 1 1 + 29 0.505642504088752 -0.004474781830698 0.241111824858161 1 1 1 + 29 0.326704187189996 0.168032145952270 0.261340297696021 1 1 1 + 29 0.338302409752656 0.003054709624977 0.499002523215194 1 1 1 + 29 0.508192062470510 0.172032380433154 0.494778895262964 1 1 1 + 29 0.508137303461024 -0.004633687004484 0.734776287885073 1 1 1 + 29 0.337746008298100 0.159481297908735 0.750659974512864 1 1 1 + 29 0.328027624082424 0.322851283530287 0.012438109899892 1 1 1 + 29 0.501270948774433 0.495642165281049 0.009501423930062 1 1 1 + 29 0.504242512305860 0.331319304770196 0.234634520745109 1 1 1 + 29 0.332106041661055 0.501868730124432 0.256885088274282 1 1 1 + 29 0.339680233494851 0.338726094774037 0.495820015546587 1 1 1 + 29 0.494633069008651 0.492090575847683 0.507452741195480 1 1 1 + 29 0.503817890059920 0.337810276806856 0.758643299289249 1 1 1 + 29 0.337165236402543 0.496957823934591 0.767835288208084 1 1 1 + 29 0.339068295594626 0.673079578290566 0.015503856047188 1 1 1 + 29 0.504386181281449 0.832351560305395 0.012310987863958 1 1 1 + 29 0.496119205136988 0.667855911170427 0.259926405365053 1 1 1 + 29 0.334738288400252 0.838328897250478 0.261562338624229 1 1 1 + 29 0.338262088405983 0.659341673061156 0.513448555784696 1 1 1 + 29 0.497404444887192 0.837560599691841 0.496514902986540 1 1 1 + 29 0.494475672862337 0.661276486970801 0.762609756115327 1 1 1 + 29 0.342296445559651 0.834285846275251 0.756753803673031 1 1 1 + 29 0.661423890156211 0.001772081624587 -0.012581753704568 1 1 1 + 29 0.834427215738004 0.162444764043700 0.005409244043975 1 1 1 + 29 0.826853159665867 0.004879167555000 0.238069069000882 1 1 1 + 29 0.657473448489678 0.166230904498022 0.245162835977062 1 1 1 + 29 0.672330704930168 0.004953513070034 0.493995920302211 1 1 1 + 29 0.829562736111534 0.169308421787065 0.501449141261116 1 1 1 + 29 0.824891489570339 -0.006752288441901 0.744419317037161 1 1 1 + 29 0.670642119268787 0.175347086674576 0.757434599508010 1 1 1 + 29 0.674180252824298 0.329579328329964 0.000102755963872 1 1 1 + 29 0.842396595398801 0.498786085675991 0.009803807449828 1 1 1 + 29 0.823727769510471 0.326918498096939 0.247201652139783 1 1 1 + 29 0.661224309756114 0.504713045101001 0.241258497298499 1 1 1 + 29 0.661277186472706 0.340613462362290 0.511432658680239 1 1 1 + 29 0.836702903764289 0.498059170379046 0.490068882653162 1 1 1 + 29 0.836813773518411 0.339586885592026 0.754107262390528 1 1 1 + 29 0.665508577058401 0.506776630870148 0.740159643393423 1 1 1 + 29 0.673240363945410 0.665643799934463 -0.008952790323783 1 1 1 + 29 0.833613189097420 0.837191538132626 0.010941981897276 1 1 1 + 29 0.830670584620327 0.672937116210955 0.245613739799354 1 1 1 + 29 0.662353519104521 0.838652467486437 0.259290213342488 1 1 1 + 29 0.673153911789482 0.661674768526346 0.496283005696810 1 1 1 + 29 0.837822056270064 0.825058692137953 0.498287435437111 1 1 1 + 29 0.831788783290665 0.671183510061671 0.759115659259154 1 1 1 + 29 0.666659836834858 0.836519183815839 0.757428341458941 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.272119940840484 -0.082296782598827 0.494407982924535 + 29 -0.209491162509142 0.802575458723336 -0.340695753257654 + 29 -0.571603285975684 -0.253590158635865 0.055630987733503 + 29 0.568365483337093 -0.430928742120011 0.478673564566148 + 29 -0.278368196207627 0.154849455243347 -0.581822967528659 + 29 -0.439925097321088 -0.167263272653883 -0.393145320652026 + 29 0.355457186040072 -0.224130028934935 -0.601498345569827 + 29 0.432887307411765 0.279469430077667 -0.525195272721074 + 29 -0.086498452805857 -0.334841832679831 -0.048816788271690 + 29 -0.572603325274417 -0.404158314580735 0.484560516967105 + 29 0.707400623066676 0.018897552909169 0.388732643622118 + 29 0.257851595865441 0.396144402968186 0.028643888536197 + 29 0.141312712845359 0.191541651620937 0.552757387650591 + 29 -0.404424473270460 -0.377648825803604 0.228101207174458 + 29 0.503250703687539 0.310430741973899 -0.347257948512349 + 29 -0.605229402002231 -0.618831958426170 -0.172740838923505 + 29 -0.012863703714473 0.497718575178225 -0.400571520634344 + 29 -0.377507480439241 -0.482629281960703 -0.211852836432567 + 29 0.205122088620381 -0.118530159193087 0.378299753418644 + 29 -0.478765522741170 -0.000064547852329 0.288757317539165 + 29 -0.261329285533110 -0.167491841429643 0.113675393052514 + 29 0.506080001194831 0.217221009668941 -0.452143782156368 + 29 -0.693969252224079 -0.097156493554288 0.282941996686459 + 29 -0.253261554456827 0.289471991316722 -0.513733399339423 + 29 0.375629281799392 0.622836649473993 0.186116721804192 + 29 0.530228065469723 -0.497152680325413 -0.567842980504303 + 29 0.516836037737563 -0.791348881892335 -0.570518240297200 + 29 -0.544913893214281 0.367689696971319 0.301263309017807 + 29 0.068520260064824 -0.028693285724876 0.110701533801513 + 29 0.565437426508757 0.231843004447745 -0.389717208620459 + 29 0.370194012405365 -0.532116729066616 -0.420729185729208 + 29 0.076668196462932 -0.561355642688217 0.331703557610428 + 29 -0.450295963327391 -0.559928340314270 0.470269206100894 + 29 0.138564030215449 -0.419115228905872 0.310728694175657 + 29 0.328545229515768 0.028468744081166 -0.624819984310265 + 29 -0.049815173553273 0.163640081622446 0.386808681305133 + 29 0.123811416450963 0.643816788978020 -0.480250569434885 + 29 -0.509238353403382 -0.774707393565320 0.430593374738534 + 29 0.426091612138556 0.436831946965863 -0.094195803206846 + 29 0.557380856332182 -0.155338892081815 -0.039326784623276 + 29 0.621213579689720 0.434570842051726 0.383337496939269 + 29 0.226941187123932 0.075987654257595 0.577671613963090 + 29 -0.451901903677768 0.141292671419455 0.024713419178341 + 29 0.131265643456146 0.226255579799656 0.668537862488374 + 29 0.474320508636896 -0.416566014229954 -0.009872201190070 + 29 -0.469988253243323 0.564968207281823 -0.395131753168766 + 29 -0.631065047499715 -0.421416248394212 0.284951549537355 + 29 0.466864730182024 0.044535928401451 -0.036462876865123 + 29 -0.532965965776030 0.165585407680867 -0.514933315755773 + 29 -0.112047761020625 -0.084853406396252 0.570784791939583 + 29 -0.209495524720230 0.204138494156180 -0.627198696307001 + 29 -0.675034527630755 0.035220437658948 0.019248716019382 + 29 0.291052457574961 0.285871099749323 -0.200247091491881 + 29 -0.067296963081681 -0.208125944061669 0.057301796832407 + 29 -0.697336174985063 -0.649876112544820 -0.209190251564092 + 29 -0.095786581863239 0.518273881194605 0.703590078683578 + 29 0.346020934002562 -0.657363437467850 0.172781563992762 + 29 0.536638986479110 -0.137390222711052 0.041670046781534 + 29 -0.593460333597224 -0.358010225867944 -0.515690082682477 + 29 -0.518783051410995 0.327193771723063 -0.475549290387505 + 29 -0.605276371271075 0.288584898477337 0.690876345045980 + 29 0.365200691672954 -0.014451878213574 -0.115505612795318 + 29 0.454577873298173 0.567660985923567 0.143855200764797 + 29 -0.336843363576143 0.355018200965903 -0.710311847633927 + 29 0.576560009679226 -0.055934902433695 -0.578104451112616 + 29 0.255635616670018 -0.042677173392427 0.538597707006144 + 29 -0.114709918584585 0.631519199476840 -0.082564217394144 + 29 -0.597593272098041 0.583331190806342 0.303524303466629 + 29 0.643254819181380 -0.430091302604367 -0.182794432128362 + 29 0.760400899441240 -0.579913590128902 -0.090236425534930 + 29 -0.315329468602031 0.286916921597526 0.399446793241999 + 29 0.165329790473283 0.763793850406520 0.659913456091962 + Velocity (bohr/fs) + 29 0.000040533506878 -0.000237465534557 -0.003474784712825 + 29 -0.008178659298547 0.001351436558040 -0.005320477068533 + 29 -0.002593741625203 -0.008674384882481 -0.004742805770502 + 29 0.003566635251618 0.003811785504506 0.003320347705377 + 29 -0.013555341195617 -0.002637351649182 -0.005504505972112 + 29 0.000692644707522 -0.006704338287487 0.002323677188119 + 29 0.003339693484033 -0.005215474143684 -0.003628944606862 + 29 0.000586628390450 -0.005545316353537 -0.005713368438954 + 29 -0.001464466080108 -0.011606358355976 0.008768180759779 + 29 -0.008948943054638 -0.008835695756533 0.007978215169115 + 29 -0.002088152370233 0.001364750742029 0.014871560989038 + 29 0.002565729228631 0.005496067527199 0.005993436204323 + 29 -0.000348118988761 -0.000948810525976 -0.001652592497995 + 29 -0.001774289214488 0.001821981996345 0.013321813269493 + 29 0.013520281567697 -0.001054010542797 -0.004278483747865 + 29 -0.004244707397356 -0.004645558066586 0.006936812357652 + 29 -0.004045415154690 0.006575932970223 -0.000740185634205 + 29 -0.001044887727617 -0.001649258830492 -0.000826601394134 + 29 0.004969608827093 0.001717252817922 0.010715400079897 + 29 0.000029324160975 -0.006239073003194 0.006535709162916 + 29 0.000187705972067 -0.004669971569175 0.009253806641579 + 29 0.007848794697300 -0.003818507949557 0.003563569338815 + 29 -0.005357198085084 -0.009321882861631 0.007535109305845 + 29 0.000381377153291 0.011867595314556 -0.009475358220000 + 29 0.000411474804803 0.005868754318460 0.007614210558875 + 29 0.001921590368428 -0.003155536757103 -0.011058208360883 + 29 0.002187813070240 0.004233734085681 -0.003083291055676 + 29 -0.002984199211845 -0.004214668962202 0.009822590435320 + 29 0.008004618946287 0.008492874738625 -0.003674276385774 + 29 0.005208253290285 0.005070512848524 -0.001903516766373 + 29 0.008319164542986 -0.002290044177252 -0.012333693785461 + 29 0.007431914983675 -0.004241556713883 -0.004702268092463 + 29 -0.001278623593013 -0.009367689850655 0.006476974518073 + 29 0.000561422864050 -0.003956843364065 0.006757197414189 + 29 0.002579391031553 -0.003377888156358 -0.010640910346267 + 29 -0.000660329330165 0.001954842032530 0.002252137305739 + 29 0.009012997383180 -0.000154457009004 0.001630778808401 + 29 -0.002569951849190 -0.003065739439306 0.000269785357450 + 29 -0.000332598863428 0.000581887703466 0.013305668757658 + 29 -0.002046217075918 -0.003766318197814 0.020969086516378 + 29 0.000927935370913 0.005276844498639 0.012177253001196 + 29 0.003786699224189 -0.003063510089960 0.004993909659726 + 29 0.000649588017369 -0.000713896877384 0.010774697350833 + 29 -0.001562836562521 0.006180838772003 0.003796916982662 + 29 0.002049749606937 -0.007534639412852 0.014745052058390 + 29 0.002822827521839 -0.000372421889071 0.002615420170255 + 29 -0.000562973727286 -0.001957028553412 0.009371961216223 + 29 0.009307999122439 -0.000394512762897 0.008522147604725 + 29 -0.001196015001572 0.001294837176896 -0.007086833836755 + 29 0.004113825816313 -0.007283847502173 -0.001430375860014 + 29 -0.010715332266435 0.004813910563696 -0.005823587827376 + 29 -0.008090672833821 -0.002144875666488 -0.003725531796149 + 29 0.006939083320204 0.004757465114934 -0.004449744844663 + 29 -0.006899008083157 0.007633246382421 0.001341421781050 + 29 -0.004675677400072 -0.002728973723214 -0.003394072105907 + 29 0.009237121265403 0.008727302652041 -0.000355271614126 + 29 0.007976719881533 0.002399319254322 -0.003690064672937 + 29 0.008101498924000 0.000894391837404 0.009513097537285 + 29 -0.007781155091105 -0.005739258411291 0.005237063136099 + 29 -0.003410477877011 0.004492496994959 -0.004166487063200 + 29 0.000446172585212 0.008336608320669 0.003535512647499 + 29 0.001080201873042 -0.003519877018920 -0.011034958748161 + 29 -0.001828496980003 0.002598095232397 0.003024387210938 + 29 0.003050437442127 0.007351715491415 -0.001516986282993 + 29 0.003799564532841 -0.000967616110378 -0.003100227596742 + 29 -0.002743673382112 0.007223639402320 0.006566638435537 + 29 -0.003448012923451 0.002870595538703 -0.004884440438093 + 29 0.001685604652514 0.001326880338818 0.007126856349913 + 29 0.001397530492236 -0.002295215078874 -0.002022834057634 + 29 -0.001987579861865 -0.005500785025338 -0.001588978193777 + 29 0.000604115279986 0.003262479241335 0.005954830840372 + 29 -0.002781311699423 -0.004292752491543 -0.000300731241941 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459063E+06 + 29 0.1661397712E+03 -0.1678686614E+04 0.1899849094E+02 + 29 0.1661940467E+03 -0.1678570785E+04 0.1899980902E+02 + 29 0.1661738816E+03 -0.1678481584E+04 0.1900012113E+02 + 29 0.1661953857E+03 -0.1678359682E+04 0.1900150745E+02 + 29 0.1662137704E+03 -0.1678343553E+04 0.1900050362E+02 + 29 0.1662259365E+03 -0.1678235435E+04 0.1900233753E+02 + 29 0.1661526714E+03 -0.1678641229E+04 0.1900107020E+02 + 29 0.1661588723E+03 -0.1678803781E+04 0.1899631734E+02 + 29 0.1661915831E+03 -0.1678515636E+04 0.1899915223E+02 + 29 0.1661538224E+03 -0.1678936500E+04 0.1899564220E+02 + 29 0.1662165620E+03 -0.1678207411E+04 0.1900196628E+02 + 29 0.1661917677E+03 -0.1678544016E+04 0.1900016131E+02 + 29 0.1661813681E+03 -0.1678344399E+04 0.1900082620E+02 + 29 0.1661998046E+03 -0.1678244052E+04 0.1900160898E+02 + 29 0.1661913691E+03 -0.1678557879E+04 0.1899875696E+02 + 29 0.1662393060E+03 -0.1678286888E+04 0.1900231368E+02 + 29 0.1662139709E+03 -0.1678425564E+04 0.1900074519E+02 + 29 0.1661269865E+03 -0.1678649424E+04 0.1900132649E+02 + 29 0.1661555532E+03 -0.1678688805E+04 0.1899780696E+02 + 29 0.1662109050E+03 -0.1678392177E+04 0.1899911382E+02 + 29 0.1661903223E+03 -0.1678381379E+04 0.1899973669E+02 + 29 0.1661947277E+03 -0.1678672374E+04 0.1899737618E+02 + 29 0.1661466532E+03 -0.1678830450E+04 0.1899804232E+02 + 29 0.1661594267E+03 -0.1678427588E+04 0.1900084697E+02 + 29 0.1661471577E+03 -0.1678940291E+04 0.1899490289E+02 + 29 0.1662255242E+03 -0.1678208326E+04 0.1900212680E+02 + 29 0.1662432470E+03 -0.1678198827E+04 0.1900155291E+02 + 29 0.1661884922E+03 -0.1678637161E+04 0.1899799392E+02 + 29 0.1661944710E+03 -0.1678152702E+04 0.1900370108E+02 + 29 0.1661387923E+03 -0.1678685335E+04 0.1899733774E+02 + 29 0.1662231687E+03 -0.1678283453E+04 0.1900082147E+02 + 29 0.1661378089E+03 -0.1678613262E+04 0.1899945963E+02 + 29 0.1661665037E+03 -0.1678492971E+04 0.1900091142E+02 + 29 0.1661991673E+03 -0.1678318034E+04 0.1900349150E+02 + 29 0.1661862697E+03 -0.1678416725E+04 0.1899892516E+02 + 29 0.1661866602E+03 -0.1678437835E+04 0.1899882164E+02 + 29 0.1662385962E+03 -0.1678462726E+04 0.1899850378E+02 + 29 0.1662741807E+03 -0.1678274955E+04 0.1900199163E+02 + 29 0.1661893710E+03 -0.1678370921E+04 0.1899939779E+02 + 29 0.1661646347E+03 -0.1678426927E+04 0.1900066992E+02 + 29 0.1661713073E+03 -0.1678513874E+04 0.1900158173E+02 + 29 0.1662054195E+03 -0.1678360783E+04 0.1899990040E+02 + 29 0.1661785354E+03 -0.1678486258E+04 0.1899874451E+02 + 29 0.1662238793E+03 -0.1678300574E+04 0.1900187653E+02 + 29 0.1661780868E+03 -0.1678532556E+04 0.1899885977E+02 + 29 0.1662069964E+03 -0.1678362366E+04 0.1900072219E+02 + 29 0.1661740702E+03 -0.1678462297E+04 0.1900055420E+02 + 29 0.1661451767E+03 -0.1678710233E+04 0.1899763562E+02 + 29 0.1662527854E+03 -0.1678056697E+04 0.1900210519E+02 + 29 0.1661952714E+03 -0.1678442308E+04 0.1899935014E+02 + 29 0.1662195919E+03 -0.1678376825E+04 0.1899841468E+02 + 29 0.1662344645E+03 -0.1678169100E+04 0.1900230983E+02 + 29 0.1661920072E+03 -0.1678315882E+04 0.1899991560E+02 + 29 0.1661250295E+03 -0.1678601615E+04 0.1899902326E+02 + 29 0.1661628534E+03 -0.1678462792E+04 0.1900005335E+02 + 29 0.1662083670E+03 -0.1678237658E+04 0.1900197200E+02 + 29 0.1662287033E+03 -0.1678184275E+04 0.1900143022E+02 + 29 0.1661453040E+03 -0.1678473302E+04 0.1899934700E+02 + 29 0.1661646032E+03 -0.1678699863E+04 0.1899840437E+02 + 29 0.1661441035E+03 -0.1678491356E+04 0.1900116138E+02 + 29 0.1661962123E+03 -0.1678407437E+04 0.1899940865E+02 + 29 0.1661576429E+03 -0.1678539853E+04 0.1899834773E+02 + 29 0.1661941702E+03 -0.1678328086E+04 0.1900279838E+02 + 29 0.1662049066E+03 -0.1678544569E+04 0.1899855271E+02 + 29 0.1661830118E+03 -0.1678481368E+04 0.1899976621E+02 + 29 0.1662092952E+03 -0.1678333544E+04 0.1899943022E+02 + 29 0.1661967125E+03 -0.1678163893E+04 0.1900352158E+02 + 29 0.1661909881E+03 -0.1678426889E+04 0.1899951783E+02 + 29 0.1661484095E+03 -0.1678714896E+04 0.1899787945E+02 + 29 0.1662218428E+03 -0.1678203299E+04 0.1900300445E+02 + 29 0.1662098076E+03 -0.1678483128E+04 0.1899855712E+02 + 29 0.1661874487E+03 -0.1678472405E+04 0.1899961715E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4000000000E+02, Etot,Ep,Ek (eV) = -0.3576722972E+06 -0.3576801953E+06 0.7898063158E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4000000000E+02 0.84864E+03 0.30000E+03 0.26824E+03 0.10000E+03 0.10730E+05 + TOTAL MOMENTUM + 0.22022E+01 -0.20639E+01 0.93622E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.5224245770E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729755E+03 -0.121682E+01 -0.845689E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.121683E+01 0.729537E+03 -0.336552E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.845812E-01 -0.336531E+00 0.730782E+03 + Pressure Internal(Hartree/bohr^3) + -0.4649192418E-02 0.7752248570E-05 0.5388185406E-06 + 0.7752248570E-05 -0.4647803002E-02 0.2144072046E-05 + 0.5388185406E-06 0.2144072046E-05 -0.4655736010E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997797402701068 0.998737415803001 0.003856264468833 1 1 1 + 29 0.161088934506778 0.173316588501335 0.990776296378820 1 1 1 + 29 0.159731679682707 0.992962334355122 0.247740961154394 1 1 1 + 29 0.006273944369089 0.164213764117154 0.259230905865020 1 1 1 + 29 0.989201325501775 0.000677881899791 0.486197244628957 1 1 1 + 29 0.162992460037577 0.160282138168544 0.497851770221641 1 1 1 + 29 0.172715087157989 0.995097330769742 0.739755936502965 1 1 1 + 29 0.003491179639280 0.165825622463644 0.737963325389488 1 1 1 + 29 0.997229229438112 0.324093641180088 0.007126048043258 1 1 1 + 29 0.156411657511496 0.490635437421889 0.013714496060529 1 1 1 + 29 0.171957028964694 0.334355795342958 0.268672603792955 1 1 1 + 29 0.004323941410224 0.507228978697481 0.256633862684847 1 1 1 + 29 0.000947919538628 0.334313556500258 0.507133330635465 1 1 1 + 29 0.162989214014300 0.497876034925590 0.514860856930892 1 1 1 + 29 0.178350699524996 0.334000960725592 0.742267867741253 1 1 1 + 29 0.992581186085076 0.491602549766312 0.754505343120235 1 1 1 + 29 0.997279126474084 0.675189008710753 0.994798396618052 1 1 1 + 29 0.162745744775095 0.828255026534158 0.996176251302975 1 1 1 + 29 0.171438970149246 0.666497343141219 0.265119048415562 1 1 1 + 29 0.996381709643875 0.829572046683159 0.259018112415978 1 1 1 + 29 0.997482030614015 0.662631445777408 0.510650508557649 1 1 1 + 29 0.176347082590379 0.833000674183562 0.499341330653198 1 1 1 + 29 0.157717746259356 0.660301956616187 0.761863048103571 1 1 1 + 29 0.998431823928287 0.841817406292390 0.736200165385018 1 1 1 + 29 0.336346453839467 0.008795968550595 0.008680157225803 1 1 1 + 29 0.506060292945501 0.160629157814660 0.982563036348084 1 1 1 + 29 0.505749447089818 0.995744687582087 0.240884097528992 1 1 1 + 29 0.326557197359786 0.167816600531245 0.262081673548399 1 1 1 + 29 0.338706420898133 0.003484072689243 0.498722859623532 1 1 1 + 29 0.508451294938468 0.172286983797304 0.494638697395880 1 1 1 + 29 0.508555101107248 0.995254310828545 0.733845827419777 1 1 1 + 29 0.338121022587175 0.159270886096961 0.750300074504846 1 1 1 + 29 0.327966159317153 0.322381827619396 0.012924122842961 1 1 1 + 29 0.501298350329142 0.495445146627997 0.010010349576375 1 1 1 + 29 0.504370558355734 0.331148414141496 0.233834509383836 1 1 1 + 29 0.332073021967921 0.501966368800781 0.257051741406082 1 1 1 + 29 0.340134813708765 0.338713790656731 0.495948659583533 1 1 1 + 29 0.494506762649861 0.491941071451065 0.507468676841785 1 1 1 + 29 0.503798105560719 0.337836628153003 0.759652831172679 1 1 1 + 29 0.337057941757523 0.496768589605673 0.769425117500919 1 1 1 + 29 0.339110844960678 0.673343191328947 0.016422850544981 1 1 1 + 29 0.504575945138664 0.832196223782539 0.012683461483072 1 1 1 + 29 0.496155188120748 0.667818849108953 0.260742847975042 1 1 1 + 29 0.334658397728440 0.838639646729038 0.261843129984767 1 1 1 + 29 0.338362351878943 0.658963843148957 0.514566306299128 1 1 1 + 29 0.497550372554466 0.837537832362963 0.496717288740795 1 1 1 + 29 0.494451634607546 0.661180539182112 0.763317146109391 1 1 1 + 29 0.342763535516362 0.834265599504705 0.757400148539802 1 1 1 + 29 0.661367177484089 0.001836355294324 0.986886475349419 1 1 1 + 29 0.834635878883219 0.162077289110580 0.005294841171793 1 1 1 + 29 0.826313155717261 0.005120997877328 0.237634226500948 1 1 1 + 29 0.657069327272338 0.166122273362507 0.244880245950579 1 1 1 + 29 0.672679317266323 0.005191919927669 0.493660737100286 1 1 1 + 29 0.829214585224395 0.169695599951320 0.501550217842796 1 1 1 + 29 0.824660090992722 0.993114352291618 0.744164245574461 1 1 1 + 29 0.671109559509220 0.175784473581294 0.757400295408575 1 1 1 + 29 0.674580914957453 0.329705164652142 0.999821244913605 1 1 1 + 29 0.842802230808934 0.498832241250770 0.010524445439265 1 1 1 + 29 0.823338718813508 0.326630983309130 0.247604017186298 1 1 1 + 29 0.661055596575925 0.504937773801918 0.240947670277468 1 1 1 + 29 0.661303962256289 0.341032711775007 0.511693401930226 1 1 1 + 29 0.836754936527119 0.497881404694535 0.489233664425407 1 1 1 + 29 0.836718199122888 0.339714205828464 0.754334997294206 1 1 1 + 29 0.665665075890664 0.507145647362726 0.740052104347703 1 1 1 + 29 0.673428334726484 0.665595295169405 0.990818278109604 1 1 1 + 29 0.833472759179962 0.837556861827868 0.011434074961393 1 1 1 + 29 0.830497150995077 0.673077760201868 0.245244373916992 1 1 1 + 29 0.662442872267036 0.838715441095639 0.259827233954305 1 1 1 + 29 0.673220036742300 0.661561792094588 0.496131594795553 1 1 1 + 29 0.837716305951535 0.824784778597039 0.498167939775914 1 1 1 + 29 0.831821514054916 0.671346364878264 0.759562837075810 1 1 1 + 29 0.666518136045426 0.836296924639305 0.757398629244287 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002202597298933 -0.001262584196999 0.003856264468833 1 1 1 + 29 0.161088934506777 0.173316588501334 -0.009223703621180 1 1 1 + 29 0.159731679682707 -0.007037665644878 0.247740961154394 1 1 1 + 29 0.006273944369089 0.164213764117154 0.259230905865019 1 1 1 + 29 -0.010798674498226 0.000677881899791 0.486197244628957 1 1 1 + 29 0.162992460037576 0.160282138168544 0.497851770221641 1 1 1 + 29 0.172715087157988 -0.004902669230257 0.739755936502965 1 1 1 + 29 0.003491179639280 0.165825622463643 0.737963325389488 1 1 1 + 29 -0.002770770561888 0.324093641180088 0.007126048043258 1 1 1 + 29 0.156411657511496 0.490635437421888 0.013714496060529 1 1 1 + 29 0.171957028964693 0.334355795342958 0.268672603792956 1 1 1 + 29 0.004323941410224 0.507228978697482 0.256633862684847 1 1 1 + 29 0.000947919538629 0.334313556500258 0.507133330635465 1 1 1 + 29 0.162989214014300 0.497876034925591 0.514860856930892 1 1 1 + 29 0.178350699524997 0.334000960725593 0.742267867741253 1 1 1 + 29 -0.007418813914924 0.491602549766312 0.754505343120235 1 1 1 + 29 -0.002720873525916 0.675189008710753 -0.005201603381947 1 1 1 + 29 0.162745744775095 0.828255026534158 -0.003823748697026 1 1 1 + 29 0.171438970149245 0.666497343141220 0.265119048415562 1 1 1 + 29 -0.003618290356126 0.829572046683159 0.259018112415978 1 1 1 + 29 -0.002517969385984 0.662631445777409 0.510650508557649 1 1 1 + 29 0.176347082590379 0.833000674183562 0.499341330653197 1 1 1 + 29 0.157717746259356 0.660301956616187 0.761863048103572 1 1 1 + 29 -0.001568176071713 0.841817406292390 0.736200165385019 1 1 1 + 29 0.336346453839467 0.008795968550594 0.008680157225803 1 1 1 + 29 0.506060292945501 0.160629157814659 -0.017436963651916 1 1 1 + 29 0.505749447089818 -0.004255312417913 0.240884097528992 1 1 1 + 29 0.326557197359787 0.167816600531245 0.262081673548399 1 1 1 + 29 0.338706420898133 0.003484072689244 0.498722859623532 1 1 1 + 29 0.508451294938468 0.172286983797304 0.494638697395881 1 1 1 + 29 0.508555101107248 -0.004745689171455 0.733845827419777 1 1 1 + 29 0.338121022587175 0.159270886096962 0.750300074504847 1 1 1 + 29 0.327966159317153 0.322381827619396 0.012924122842961 1 1 1 + 29 0.501298350329143 0.495445146627997 0.010010349576375 1 1 1 + 29 0.504370558355735 0.331148414141496 0.233834509383836 1 1 1 + 29 0.332073021967921 0.501966368800781 0.257051741406082 1 1 1 + 29 0.340134813708764 0.338713790656731 0.495948659583533 1 1 1 + 29 0.494506762649863 0.491941071451065 0.507468676841785 1 1 1 + 29 0.503798105560719 0.337836628153003 0.759652831172679 1 1 1 + 29 0.337057941757524 0.496768589605672 0.769425117500918 1 1 1 + 29 0.339110844960678 0.673343191328948 0.016422850544981 1 1 1 + 29 0.504575945138664 0.832196223782539 0.012683461483072 1 1 1 + 29 0.496155188120748 0.667818849108953 0.260742847975043 1 1 1 + 29 0.334658397728439 0.838639646729038 0.261843129984766 1 1 1 + 29 0.338362351878943 0.658963843148956 0.514566306299129 1 1 1 + 29 0.497550372554466 0.837537832362963 0.496717288740795 1 1 1 + 29 0.494451634607546 0.661180539182113 0.763317146109391 1 1 1 + 29 0.342763535516362 0.834265599504705 0.757400148539802 1 1 1 + 29 0.661367177484087 0.001836355294324 -0.013113524650581 1 1 1 + 29 0.834635878883219 0.162077289110580 0.005294841171793 1 1 1 + 29 0.826313155717261 0.005120997877328 0.237634226500948 1 1 1 + 29 0.657069327272337 0.166122273362507 0.244880245950579 1 1 1 + 29 0.672679317266323 0.005191919927669 0.493660737100286 1 1 1 + 29 0.829214585224395 0.169695599951320 0.501550217842797 1 1 1 + 29 0.824660090992721 -0.006885647708381 0.744164245574461 1 1 1 + 29 0.671109559509220 0.175784473581295 0.757400295408575 1 1 1 + 29 0.674580914957453 0.329705164652142 -0.000178755086395 1 1 1 + 29 0.842802230808935 0.498832241250770 0.010524445439265 1 1 1 + 29 0.823338718813508 0.326630983309130 0.247604017186298 1 1 1 + 29 0.661055596575926 0.504937773801917 0.240947670277469 1 1 1 + 29 0.661303962256289 0.341032711775007 0.511693401930226 1 1 1 + 29 0.836754936527119 0.497881404694534 0.489233664425407 1 1 1 + 29 0.836718199122888 0.339714205828465 0.754334997294207 1 1 1 + 29 0.665665075890663 0.507145647362726 0.740052104347703 1 1 1 + 29 0.673428334726484 0.665595295169405 -0.009181721890396 1 1 1 + 29 0.833472759179962 0.837556861827867 0.011434074961392 1 1 1 + 29 0.830497150995077 0.673077760201868 0.245244373916992 1 1 1 + 29 0.662442872267036 0.838715441095639 0.259827233954305 1 1 1 + 29 0.673220036742299 0.661561792094588 0.496131594795553 1 1 1 + 29 0.837716305951535 0.824784778597038 0.498167939775913 1 1 1 + 29 0.831821514054915 0.671346364878264 0.759562837075810 1 1 1 + 29 0.666518136045426 0.836296924639304 0.757398629244287 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.270862171937507 -0.073981442050545 0.473148210218387 + 29 -0.250556640606338 0.819063612790237 -0.344514683133686 + 29 -0.555081998463307 -0.280128155762807 0.026374802618340 + 29 0.583685319631426 -0.390847488900532 0.473784677702400 + 29 -0.301708097400204 0.119413720089600 -0.563540786744952 + 29 -0.427820711279754 -0.164580608094821 -0.391902738043610 + 29 0.338529859042542 -0.239461496142973 -0.613238488919812 + 29 0.444983947563786 0.265167768018298 -0.529537223174253 + 29 -0.065560103604190 -0.374372528174578 -0.022256921884677 + 29 -0.588941641685411 -0.411568335936854 0.494408887480171 + 29 0.677634861618293 0.012542527561592 0.425902028018442 + 29 0.248311692885643 0.395552417851589 0.027381981448867 + 29 0.145593357554093 0.187329899625644 0.520637312851763 + 29 -0.427487599394185 -0.361416522970033 0.265210790795593 + 29 0.544769855242830 0.335025002375478 -0.362303080707623 + 29 -0.610650435244384 -0.612737236196074 -0.154418268473496 + 29 -0.023440367741669 0.501357738670181 -0.401300096466074 + 29 -0.376595083200288 -0.481282775268455 -0.205991621904855 + 29 0.212822245142794 -0.108145691592478 0.391098791288724 + 29 -0.483854724550204 -0.012807481673191 0.310616516052229 + 29 -0.257013592595941 -0.181234488521083 0.121299284923573 + 29 0.507745484308353 0.201137058463499 -0.463476915048543 + 29 -0.707761573523026 -0.124851639059277 0.274790938209687 + 29 -0.255445959215136 0.341228473828071 -0.546605996523299 + 29 0.385583952570356 0.631995548692206 0.207922731212231 + 29 0.530351597245327 -0.497010846751954 -0.596193252781878 + 29 0.519162389137655 -0.766493686010304 -0.584295751012319 + 29 -0.546332214785086 0.339587906863441 0.337276869955098 + 29 0.091609978108518 0.026350461962493 0.085776536241512 + 29 0.559986878598795 0.226887972860091 -0.409516553770812 + 29 0.389765561062650 -0.556755186877915 -0.454622973827737 + 29 0.104382224719273 -0.567227052705200 0.313465413119018 + 29 -0.432735711392268 -0.565702191546686 0.471833382890626 + 29 0.139649869577795 -0.455584817495716 0.325051641907971 + 29 0.334673921870583 0.029919409601109 -0.661339068255927 + 29 -0.041190155492658 0.180015196306285 0.383416684847793 + 29 0.139474945248727 0.635257269114232 -0.482629317232496 + 29 -0.520447803819257 -0.781315779328953 0.403969254508762 + 29 0.415187864089811 0.417600826240216 -0.044830214952243 + 29 0.540333977308538 -0.173865973113326 0.001174274093249 + 29 0.618623761347812 0.445212968725749 0.406063137871556 + 29 0.224305773532754 0.062083549769413 0.567397502513159 + 29 -0.437942022954091 0.125794839964352 0.050091565024875 + 29 0.100945758281959 0.245492763028233 0.677911190147947 + 29 0.480888593554896 -0.433782221488458 0.010875793806469 + 29 -0.453463856425228 0.573244427212394 -0.375827717408203 + 29 -0.628820143729871 -0.412292890199751 0.291046418975082 + 29 0.486998161473993 0.025704159021405 -0.017336119263697 + 29 -0.525427817462942 0.171980866597700 -0.527267943177748 + 29 -0.096209545000327 -0.121689737954757 0.574382925865435 + 29 -0.255539312709465 0.204599251750385 -0.643408443039820 + 29 -0.704117215909430 0.022904467588138 0.043997081338685 + 29 0.320712513748696 0.299112106760926 -0.214989784342333 + 29 -0.096566058533825 -0.186876937821951 0.067915832800660 + 29 -0.700730748023799 -0.656949494364630 -0.214341256655582 + 29 -0.057403991809383 0.544295957137994 0.698060435378647 + 29 0.356677747694325 -0.654883566008641 0.142118821349833 + 29 0.548660219763828 -0.123077187159873 0.049445164008815 + 29 -0.602733913284935 -0.360963497903484 -0.481609666763031 + 29 -0.537567908928384 0.347448991670715 -0.490621666635803 + 29 -0.584254264965093 0.299007104992356 0.693046421118579 + 29 0.370817861176983 -0.029976553347974 -0.152273255345249 + 29 0.424977114099859 0.559953659846616 0.152555650485620 + 29 -0.326413927756168 0.382710677191563 -0.715541322387513 + 29 0.588925717343570 -0.058215341280665 -0.595287623528452 + 29 0.247865831134590 -0.021701108107084 0.570365471400017 + 29 -0.125772727581473 0.640850928547161 -0.099965779613886 + 29 -0.580985258940563 0.584439650968204 0.324627328049426 + 29 0.638109035024565 -0.429780074144292 -0.193479036096082 + 29 0.764706163470456 -0.578419047868519 -0.101682770660274 + 29 -0.324047471783495 0.285504402856609 0.420605403522250 + 29 0.151573745866358 0.759634136905596 0.662933625361367 + Velocity (bohr/fs) + 29 0.000124608386591 -0.000232627817196 -0.003889016315409 + 29 -0.008745666346223 0.001214772140571 -0.005631814168373 + 29 -0.002627384891367 -0.009268935545741 -0.005123595855458 + 29 0.003672102612206 0.004230479012817 0.003436422699159 + 29 -0.014522286675929 -0.002883178483003 -0.005761563798055 + 29 0.000875797929809 -0.007175881657671 0.002621254440432 + 29 0.003495793893731 -0.005551681007456 -0.003729911486515 + 29 0.000501379663078 -0.006057419996407 -0.006000164676382 + 29 -0.001555608673702 -0.012402599979410 0.009460157401073 + 29 -0.009471259860126 -0.009400752081482 0.008452306456299 + 29 -0.002456847697384 0.001466121097845 0.015905833087737 + 29 0.002689676995800 0.005805179414100 0.006450842045225 + 29 -0.000417931571702 -0.001079009792957 -0.001940993712236 + 29 -0.001788184444285 0.002073718849353 0.014283542243992 + 29 0.014414761041305 -0.001232116187911 -0.004505217357052 + 29 -0.004393355458585 -0.004823018316999 0.007524638019594 + 29 -0.004354377660568 0.006938054833644 -0.000678196827200 + 29 -0.001013697025485 -0.001633764809270 -0.000828562689675 + 29 0.005293512422328 0.001884485545252 0.011433434727046 + 29 0.000175069989631 -0.006721999084576 0.006954276062418 + 29 0.000279545586051 -0.004980906172705 0.009937908901144 + 29 0.008307633710816 -0.004177599219959 0.003976960118386 + 29 -0.005564600028476 -0.010013207899548 0.008037546651254 + 29 0.000486831109691 0.012695839474987 -0.010053666744362 + 29 0.000330001200756 0.006137803281334 0.008147191493539 + 29 0.001912852350153 -0.003252588456671 -0.011744066955730 + 29 0.002203427018935 0.004794919505667 -0.003150785442987 + 29 -0.003053467106152 -0.004647606291391 0.010490746838551 + 29 0.008602800268065 0.009153213562598 -0.003989090722993 + 29 0.005445260764865 0.005396179033821 -0.001932324707186 + 29 0.008852392133940 -0.002305722445565 -0.013161696511740 + 29 0.007982473014163 -0.004402970525896 -0.005163840681998 + 29 -0.001246381395095 -0.009927900498198 0.006839897474144 + 29 0.000563587137540 -0.004133969989728 0.007187550430491 + 29 0.002680993175492 -0.003649089224350 -0.011276139358081 + 29 -0.000698080917882 0.002055537027261 0.002312360245806 + 29 0.009674166600893 -0.000357090684989 0.001901013949910 + 29 -0.002616202946670 -0.003072074449715 0.000166369078153 + 29 -0.000483828078962 0.000499763797645 0.014360385534500 + 29 -0.002368831868072 -0.004009938449057 0.022604301040932 + 29 0.000815263234768 0.005555792037345 0.013005908605554 + 29 0.004013714392332 -0.003322156333366 0.005211332455968 + 29 0.000832688721729 -0.000809180701159 0.011600860898808 + 29 -0.001718894458250 0.006590849395103 0.003891307032255 + 29 0.002066675189312 -0.007993429436270 0.015890754991639 + 29 0.003179821704052 -0.000571000122204 0.002933569321497 + 29 -0.000418952170668 -0.001984856805923 0.010014419946801 + 29 0.009889171054383 -0.000435639181775 0.009192430178168 + 29 -0.001131217586625 0.001345150037826 -0.007482231052725 + 29 0.004464553526409 -0.007819099677873 -0.001712205309278 + 29 -0.011478723409157 0.005127086825312 -0.006086775791719 + 29 -0.008513860931858 -0.002320218886404 -0.004024472567134 + 29 0.007387150071767 0.005039987670039 -0.004733652812382 + 29 -0.007410714970014 0.008285303919890 0.001427002799752 + 29 -0.004830663761140 -0.002746278251149 -0.003594706490544 + 29 0.009977778269946 0.009247146621285 -0.000591779343457 + 29 0.008491869810977 0.002781347414879 -0.004023755361325 + 29 0.008569323529583 0.001002715455309 0.010238790078217 + 29 -0.008207557884472 -0.006078107407792 0.005792676050141 + 29 -0.003518073009752 0.004741065933529 -0.004346272663295 + 29 0.000658130391083 0.008896880806741 0.003604003700741 + 29 0.001054450673134 -0.003786788600488 -0.011852587019166 + 29 -0.002101678416896 0.002631938311484 0.003215238830053 + 29 0.003386340493741 0.007813074883358 -0.001422366441405 + 29 0.003921130742579 -0.001025797783858 -0.003166269298504 + 29 -0.003031927801525 0.007794590341219 0.006911660690393 + 29 -0.003680120342750 0.002904040813776 -0.005236811201506 + 29 0.001992247664001 0.001255951257375 0.007587072892960 + 29 0.001315162025664 -0.002345424970832 -0.002123951428931 + 29 -0.002369335591611 -0.005755620836045 -0.001683855995284 + 29 0.000746353148536 0.003430697170997 0.006295367646635 + 29 -0.003044680845561 -0.004853395208853 -0.000521255877416 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459046E+06 + 29 0.1661402350E+03 -0.1678695171E+04 0.1899837586E+02 + 29 0.1661970605E+03 -0.1678595776E+04 0.1899981806E+02 + 29 0.1661736477E+03 -0.1678492508E+04 0.1900009291E+02 + 29 0.1661948924E+03 -0.1678355235E+04 0.1900151766E+02 + 29 0.1662138394E+03 -0.1678351825E+04 0.1900051323E+02 + 29 0.1662285438E+03 -0.1678242538E+04 0.1900252593E+02 + 29 0.1661536274E+03 -0.1678655092E+04 0.1900116951E+02 + 29 0.1661602560E+03 -0.1678816187E+04 0.1899606093E+02 + 29 0.1661952432E+03 -0.1678523791E+04 0.1899915824E+02 + 29 0.1661559220E+03 -0.1678958331E+04 0.1899560120E+02 + 29 0.1662169083E+03 -0.1678258733E+04 0.1900228171E+02 + 29 0.1661959289E+03 -0.1678531465E+04 0.1900014190E+02 + 29 0.1661803637E+03 -0.1678343638E+04 0.1900078459E+02 + 29 0.1662034394E+03 -0.1678240362E+04 0.1900171847E+02 + 29 0.1661941257E+03 -0.1678539600E+04 0.1899846663E+02 + 29 0.1662396323E+03 -0.1678280935E+04 0.1900231106E+02 + 29 0.1662165159E+03 -0.1678433561E+04 0.1900076404E+02 + 29 0.1661271694E+03 -0.1678649626E+04 0.1900135507E+02 + 29 0.1661573354E+03 -0.1678684187E+04 0.1899766311E+02 + 29 0.1662117336E+03 -0.1678394680E+04 0.1899893006E+02 + 29 0.1661914599E+03 -0.1678385420E+04 0.1899968008E+02 + 29 0.1661974975E+03 -0.1678681973E+04 0.1899728252E+02 + 29 0.1661502006E+03 -0.1678859048E+04 0.1899823773E+02 + 29 0.1661609223E+03 -0.1678428200E+04 0.1900078540E+02 + 29 0.1661490802E+03 -0.1678964220E+04 0.1899477300E+02 + 29 0.1662290671E+03 -0.1678212591E+04 0.1900237237E+02 + 29 0.1662434869E+03 -0.1678194034E+04 0.1900144503E+02 + 29 0.1661921638E+03 -0.1678613145E+04 0.1899782976E+02 + 29 0.1661978121E+03 -0.1678147086E+04 0.1900390176E+02 + 29 0.1661399264E+03 -0.1678674076E+04 0.1899718866E+02 + 29 0.1662266876E+03 -0.1678272767E+04 0.1900083695E+02 + 29 0.1661384127E+03 -0.1678623669E+04 0.1899960950E+02 + 29 0.1661660929E+03 -0.1678508691E+04 0.1900100363E+02 + 29 0.1662049171E+03 -0.1678282536E+04 0.1900357682E+02 + 29 0.1661895302E+03 -0.1678431150E+04 0.1899890599E+02 + 29 0.1661865695E+03 -0.1678455909E+04 0.1899876450E+02 + 29 0.1662426598E+03 -0.1678487427E+04 0.1899855042E+02 + 29 0.1662752154E+03 -0.1678286520E+04 0.1900200174E+02 + 29 0.1661884110E+03 -0.1678363171E+04 0.1899918613E+02 + 29 0.1661653111E+03 -0.1678406105E+04 0.1900051649E+02 + 29 0.1661730202E+03 -0.1678507921E+04 0.1900163292E+02 + 29 0.1662052644E+03 -0.1678379820E+04 0.1899989272E+02 + 29 0.1661791617E+03 -0.1678482627E+04 0.1899865446E+02 + 29 0.1662254564E+03 -0.1678272280E+04 0.1900173884E+02 + 29 0.1661789363E+03 -0.1678526467E+04 0.1899872690E+02 + 29 0.1662086055E+03 -0.1678392822E+04 0.1900086421E+02 + 29 0.1661755096E+03 -0.1678444992E+04 0.1900052897E+02 + 29 0.1661451558E+03 -0.1678717926E+04 0.1899742720E+02 + 29 0.1662540199E+03 -0.1678062086E+04 0.1900225496E+02 + 29 0.1661983723E+03 -0.1678456649E+04 0.1899941189E+02 + 29 0.1662255041E+03 -0.1678410440E+04 0.1899864713E+02 + 29 0.1662385732E+03 -0.1678160801E+04 0.1900238641E+02 + 29 0.1661973820E+03 -0.1678337181E+04 0.1900005914E+02 + 29 0.1661269407E+03 -0.1678581145E+04 0.1899897970E+02 + 29 0.1661644584E+03 -0.1678467085E+04 0.1900007938E+02 + 29 0.1662108822E+03 -0.1678210024E+04 0.1900198002E+02 + 29 0.1662303121E+03 -0.1678183410E+04 0.1900144975E+02 + 29 0.1661458900E+03 -0.1678491044E+04 0.1899942259E+02 + 29 0.1661660636E+03 -0.1678697710E+04 0.1899832894E+02 + 29 0.1661459789E+03 -0.1678473859E+04 0.1900115630E+02 + 29 0.1661975825E+03 -0.1678437123E+04 0.1899956901E+02 + 29 0.1661583285E+03 -0.1678537728E+04 0.1899816615E+02 + 29 0.1661950409E+03 -0.1678304687E+04 0.1900283057E+02 + 29 0.1662059123E+03 -0.1678538287E+04 0.1899838668E+02 + 29 0.1661872030E+03 -0.1678472971E+04 0.1899979153E+02 + 29 0.1662114755E+03 -0.1678375073E+04 0.1899955627E+02 + 29 0.1661995204E+03 -0.1678156329E+04 0.1900363593E+02 + 29 0.1661918299E+03 -0.1678415358E+04 0.1899945226E+02 + 29 0.1661505369E+03 -0.1678714406E+04 0.1899792657E+02 + 29 0.1662242222E+03 -0.1678208483E+04 0.1900319129E+02 + 29 0.1662123079E+03 -0.1678502070E+04 0.1899856503E+02 + 29 0.1661879964E+03 -0.1678469031E+04 0.1899957109E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4100000000E+02, Etot,Ep,Ek (eV) = -0.3576714382E+06 -0.3576800544E+06 0.8616199196E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4100000000E+02 0.92580E+03 0.30000E+03 0.28428E+03 0.10000E+03 0.11655E+05 + TOTAL MOMENTUM + 0.23201E+01 -0.21746E+01 0.98627E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2650728459E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729349E+03 -0.129461E+01 -0.287234E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.129460E+01 0.729099E+03 -0.334671E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.287100E-01 -0.334658E+00 0.730453E+03 + Pressure Internal(Hartree/bohr^3) + -0.4646604961E-02 0.8247777166E-05 0.1829508883E-06 + 0.8247777166E-05 -0.4645013548E-02 0.2132111217E-05 + 0.1829508883E-06 0.2132111217E-05 -0.4653635833E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997805523772749 0.998726305459302 0.003559730267766 1 1 1 + 29 0.160653554531915 0.173371582202893 0.990357668817716 1 1 1 + 29 0.159604235220482 0.992501006689658 0.247356548937225 1 1 1 + 29 0.006453406626236 0.164427945639180 0.259483581420626 1 1 1 + 29 0.988477572637139 0.000532938742354 0.485771185116550 1 1 1 + 29 0.163039224343893 0.159924619257509 0.498052403790615 1 1 1 + 29 0.172887450233631 0.994821516863673 0.739482718745604 1 1 1 + 29 0.003513130272458 0.165521003999779 0.737519020615865 1 1 1 + 29 0.997151934258512 0.323476343498649 0.007835545847685 1 1 1 + 29 0.155942375189599 0.490168439749856 0.014343015587851 1 1 1 + 29 0.171829493986619 0.334428988197804 0.269860661075151 1 1 1 + 29 0.004456643147274 0.507516372320092 0.257117220179808 1 1 1 + 29 0.000926012816197 0.334258315726822 0.506982349414375 1 1 1 + 29 0.162902823301042 0.497982210358872 0.515928969209260 1 1 1 + 29 0.179067379431146 0.333937035185981 0.741933891951925 1 1 1 + 29 0.992365862191478 0.491365764800676 0.755071112912267 1 1 1 + 29 0.997061647282320 0.675532286978114 0.994751756099646 1 1 1 + 29 0.162697709291023 0.828176730039938 0.996116290009920 1 1 1 + 29 0.171702066284265 0.666592290314034 0.265972157550894 1 1 1 + 29 0.996393841339006 0.829236153378139 0.259536245375955 1 1 1 + 29 0.997497799069605 0.662383753767070 0.511394320448185 1 1 1 + 29 0.176758771294561 0.832790461453500 0.499644356963896 1 1 1 + 29 0.157444559175972 0.659802343209225 0.762462773570882 1 1 1 + 29 0.998457942092710 0.842449592453570 0.735452132839428 1 1 1 + 29 0.336360253632000 0.009098335270960 0.009288804117041 1 1 1 + 29 0.506152196052907 0.160470058260405 0.981688787760571 1 1 1 + 29 0.505855952058431 0.995989706361769 0.240653995701633 1 1 1 + 29 0.326408395067684 0.167581928124205 0.262864669908393 1 1 1 + 29 0.339135770801146 0.003941389707496 0.498422882971811 1 1 1 + 29 0.508719549809390 0.172555113180323 0.494498116197922 1 1 1 + 29 0.508994842699471 0.995142955575271 0.732863809704162 1 1 1 + 29 0.338519277684038 0.159054778168696 0.749909635631761 1 1 1 + 29 0.327906885988563 0.321889558823136 0.013431990488713 1 1 1 + 29 0.501325543970556 0.495241703866425 0.010545820703703 1 1 1 + 29 0.504502222541376 0.330965814194188 0.232996026006380 1 1 1 + 29 0.332038417930696 0.502067851856760 0.257221088919227 1 1 1 + 29 0.340617378769712 0.338691503076174 0.496096244959533 1 1 1 + 29 0.494379635061241 0.491792981215159 0.507476915680256 1 1 1 + 29 0.503771021195991 0.337858689378277 0.760729954606038 1 1 1 + 29 0.336935765515418 0.496569377567577 0.771119836860073 1 1 1 + 29 0.339147270882085 0.673617772893854 0.017393697254881 1 1 1 + 29 0.504774993427507 0.832029740014449 0.013068227601755 1 1 1 + 29 0.496199868447141 0.667777525103503 0.261612084208123 1 1 1 + 29 0.334571777538285 0.838967358796858 0.262127770275672 1 1 1 + 29 0.338462289102150 0.658567342316693 0.515757583513194 1 1 1 + 29 0.497712477093767 0.837505286393182 0.496941169259626 1 1 1 + 29 0.494435088586364 0.661084212095487 0.764064915001999 1 1 1 + 29 0.343254418510526 0.834243645513409 0.758089522220379 1 1 1 + 29 0.661314308084714 0.001902387526267 0.986331030553897 1 1 1 + 29 0.834859701079041 0.161687320780721 0.005160449726896 1 1 1 + 29 0.825741205339658 0.005375833096370 0.237184621780619 1 1 1 + 29 0.656648703075186 0.166006142794431 0.244578054526780 1 1 1 + 29 0.673046304843839 0.005441741237398 0.493308090453559 1 1 1 + 29 0.828844853444839 0.170111026676937 0.501656493840335 1 1 1 + 29 0.824423538799492 0.992981677098213 0.743896983330119 1 1 1 + 29 0.671608675680833 0.176242866137510 0.757348610207067 1 1 1 + 29 0.675002867939006 0.329848759971483 0.999518078728153 1 1 1 + 29 0.843226713525334 0.498883219629720 0.011291568743065 1 1 1 + 29 0.822932695949419 0.326329706330961 0.248043364797805 1 1 1 + 29 0.660883510839398 0.505172316449192 0.240626956248345 1 1 1 + 29 0.661340940159374 0.341475311258738 0.511956343331031 1 1 1 + 29 0.836805049355395 0.497692340739838 0.488346626404411 1 1 1 + 29 0.836610182027906 0.339841843838466 0.754574457033969 1 1 1 + 29 0.665836614927057 0.507533490505830 0.739952964506547 1 1 1 + 29 0.673620207429518 0.665544429974676 0.990587130617042 1 1 1 + 29 0.833319483507043 0.837946607153981 0.011946290137665 1 1 1 + 29 0.830314088031794 0.673218433273076 0.244852797837845 1 1 1 + 29 0.662546509938946 0.838774132621519 0.260392663269958 1 1 1 + 29 0.673281312725281 0.661447565086542 0.495974382050799 1 1 1 + 29 0.837592536586783 0.824501139938068 0.498042760455592 1 1 1 + 29 0.831861083195700 0.671515844801800 0.760030416202095 1 1 1 + 29 0.666364895845562 0.836049031029078 0.757352599665978 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002194476227251 -0.001273694540697 0.003559730267766 1 1 1 + 29 0.160653554531915 0.173371582202893 -0.009642331182284 1 1 1 + 29 0.159604235220482 -0.007498993310343 0.247356548937226 1 1 1 + 29 0.006453406626236 0.164427945639179 0.259483581420625 1 1 1 + 29 -0.011522427362862 0.000532938742354 0.485771185116550 1 1 1 + 29 0.163039224343892 0.159924619257509 0.498052403790615 1 1 1 + 29 0.172887450233631 -0.005178483136326 0.739482718745605 1 1 1 + 29 0.003513130272458 0.165521003999779 0.737519020615866 1 1 1 + 29 -0.002848065741488 0.323476343498649 0.007835545847685 1 1 1 + 29 0.155942375189599 0.490168439749856 0.014343015587851 1 1 1 + 29 0.171829493986619 0.334428988197804 0.269860661075152 1 1 1 + 29 0.004456643147274 0.507516372320092 0.257117220179808 1 1 1 + 29 0.000926012816197 0.334258315726822 0.506982349414375 1 1 1 + 29 0.162902823301042 0.497982210358873 0.515928969209260 1 1 1 + 29 0.179067379431147 0.333937035185982 0.741933891951925 1 1 1 + 29 -0.007634137808521 0.491365764800676 0.755071112912267 1 1 1 + 29 -0.002938352717680 0.675532286978114 -0.005248243900354 1 1 1 + 29 0.162697709291024 0.828176730039939 -0.003883709990080 1 1 1 + 29 0.171702066284265 0.666592290314034 0.265972157550894 1 1 1 + 29 -0.003606158660995 0.829236153378139 0.259536245375955 1 1 1 + 29 -0.002502200930394 0.662383753767070 0.511394320448185 1 1 1 + 29 0.176758771294562 0.832790461453501 0.499644356963895 1 1 1 + 29 0.157444559175971 0.659802343209225 0.762462773570882 1 1 1 + 29 -0.001542057907290 0.842449592453570 0.735452132839429 1 1 1 + 29 0.336360253631999 0.009098335270960 0.009288804117041 1 1 1 + 29 0.506152196052908 0.160470058260404 -0.018311212239428 1 1 1 + 29 0.505855952058431 -0.004010293638231 0.240653995701634 1 1 1 + 29 0.326408395067684 0.167581928124205 0.262864669908394 1 1 1 + 29 0.339135770801146 0.003941389707497 0.498422882971811 1 1 1 + 29 0.508719549809389 0.172555113180323 0.494498116197922 1 1 1 + 29 0.508994842699471 -0.004857044424729 0.732863809704162 1 1 1 + 29 0.338519277684038 0.159054778168697 0.749909635631762 1 1 1 + 29 0.327906885988563 0.321889558823136 0.013431990488713 1 1 1 + 29 0.501325543970557 0.495241703866426 0.010545820703703 1 1 1 + 29 0.504502222541377 0.330965814194188 0.232996026006381 1 1 1 + 29 0.332038417930696 0.502067851856760 0.257221088919226 1 1 1 + 29 0.340617378769712 0.338691503076174 0.496096244959533 1 1 1 + 29 0.494379635061242 0.491792981215159 0.507476915680256 1 1 1 + 29 0.503771021195991 0.337858689378277 0.760729954606038 1 1 1 + 29 0.336935765515418 0.496569377567576 0.771119836860072 1 1 1 + 29 0.339147270882085 0.673617772893854 0.017393697254881 1 1 1 + 29 0.504774993427507 0.832029740014449 0.013068227601755 1 1 1 + 29 0.496199868447141 0.667777525103504 0.261612084208123 1 1 1 + 29 0.334571777538285 0.838967358796858 0.262127770275671 1 1 1 + 29 0.338462289102150 0.658567342316693 0.515757583513195 1 1 1 + 29 0.497712477093767 0.837505286393182 0.496941169259626 1 1 1 + 29 0.494435088586365 0.661084212095488 0.764064915001999 1 1 1 + 29 0.343254418510526 0.834243645513409 0.758089522220379 1 1 1 + 29 0.661314308084713 0.001902387526267 -0.013668969446102 1 1 1 + 29 0.834859701079041 0.161687320780720 0.005160449726896 1 1 1 + 29 0.825741205339658 0.005375833096370 0.237184621780619 1 1 1 + 29 0.656648703075186 0.166006142794431 0.244578054526780 1 1 1 + 29 0.673046304843840 0.005441741237398 0.493308090453559 1 1 1 + 29 0.828844853444840 0.170111026676937 0.501656493840336 1 1 1 + 29 0.824423538799492 -0.007018322901787 0.743896983330119 1 1 1 + 29 0.671608675680833 0.176242866137511 0.757348610207067 1 1 1 + 29 0.675002867939006 0.329848759971482 -0.000481921271846 1 1 1 + 29 0.843226713525334 0.498883219629720 0.011291568743066 1 1 1 + 29 0.822932695949419 0.326329706330961 0.248043364797805 1 1 1 + 29 0.660883510839399 0.505172316449192 0.240626956248345 1 1 1 + 29 0.661340940159374 0.341475311258738 0.511956343331032 1 1 1 + 29 0.836805049355395 0.497692340739838 0.488346626404412 1 1 1 + 29 0.836610182027906 0.339841843838466 0.754574457033970 1 1 1 + 29 0.665836614927057 0.507533490505829 0.739952964506547 1 1 1 + 29 0.673620207429517 0.665544429974676 -0.009412869382958 1 1 1 + 29 0.833319483507043 0.837946607153980 0.011946290137664 1 1 1 + 29 0.830314088031793 0.673218433273076 0.244852797837845 1 1 1 + 29 0.662546509938946 0.838774132621519 0.260392663269959 1 1 1 + 29 0.673281312725281 0.661447565086543 0.495974382050799 1 1 1 + 29 0.837592536586783 0.824501139938067 0.498042760455592 1 1 1 + 29 0.831861083195699 0.671515844801801 0.760030416202095 1 1 1 + 29 0.666364895845562 0.836049031029077 0.757352599665979 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.269726473099859 -0.065003532965486 0.448628250757713 + 29 -0.294289496824960 0.834832749327485 -0.348734480725148 + 29 -0.536842272575794 -0.310789894991897 -0.008624956421377 + 29 0.597244091192009 -0.344599981001990 0.468927969453274 + 29 -0.325782821867618 0.084577605147932 -0.548481547665414 + 29 -0.407319085773940 -0.161721011901020 -0.388567769439282 + 29 0.318168795011823 -0.254250829974309 -0.626575080983942 + 29 0.456258233311187 0.246517656602220 -0.533093163894529 + 29 -0.040254628616665 -0.421082273893412 0.001195211172484 + 29 -0.606155344265733 -0.419416328909427 0.507245232045780 + 29 0.647411116538526 0.012619709948277 0.455083292141117 + 29 0.238303661891845 0.394678525815947 0.032296456177959 + 29 0.147272614811155 0.180778326279018 0.482526117932909 + 29 -0.436010753296603 -0.355232581265566 0.299472889602512 + 29 0.585852721237316 0.358570558564297 -0.369183225566376 + 29 -0.611995263337055 -0.605609480557660 -0.139949258137923 + 29 -0.028219522762717 0.500731557700823 -0.405981473757509 + 29 -0.372964288336181 -0.477105547666163 -0.197518171849377 + 29 0.222652376333720 -0.098519798508419 0.398964914930657 + 29 -0.485428827150789 -0.019682219419181 0.324365211944988 + 29 -0.237037411741105 -0.199197751622728 0.130347629758508 + 29 0.504572554164769 0.185373959734497 -0.476001854481550 + 29 -0.716815267082774 -0.150684433349275 0.258074469798106 + 29 -0.255779494712807 0.383678325932749 -0.573678402901985 + 29 0.393998829826654 0.637303156459235 0.231516143568743 + 29 0.511230877119924 -0.496990403942127 -0.614380165949468 + 29 0.511475145530275 -0.740811559164521 -0.591538868052019 + 29 -0.540026989606504 0.306572714313752 0.367374593250306 + 29 0.113915008427476 0.083157145977410 0.065027278828808 + 29 0.552276963166097 0.224271802174015 -0.421533637209190 + 29 0.385270987659300 -0.580659142503834 -0.473332908963326 + 29 0.127835586953257 -0.566790485085212 0.296647644685548 + 29 -0.409684547093325 -0.569648284424324 0.465421950519122 + 29 0.144407575875210 -0.486180101162333 0.336986214087797 + 29 0.333727239614975 0.028958815446993 -0.700038873115145 + 29 -0.032442652242506 0.196885098503764 0.378757577428173 + 29 0.158280380723430 0.630200349779482 -0.469949320938132 + 29 -0.528832383184649 -0.781324259445196 0.369089404389128 + 29 0.405807818464829 0.406904619305711 0.015451335425170 + 29 0.521313949570871 -0.183762183715221 0.039672781873753 + 29 0.611128865660711 0.458541818962745 0.424011732027593 + 29 0.218554265929521 0.051736440557834 0.552082179872034 + 29 -0.419628721265685 0.117008249179576 0.062039705147022 + 29 0.068454876771760 0.257275899677441 0.673241890715970 + 29 0.485563785704290 -0.445917335845902 0.025512265523262 + 29 -0.434476040529343 0.571682654826996 -0.354865923146672 + 29 -0.624552501057263 -0.393624982841396 0.292245588585385 + 29 0.506026183414139 0.011673267172847 0.001919548029228 + 29 -0.519967275622419 0.176970917837969 -0.527566247977999 + 29 -0.076688920861509 -0.148600140735222 0.570706607361216 + 29 -0.300504438586424 0.201948298680474 -0.659573699069226 + 29 -0.733560996289144 -0.001188143562284 0.058963027286922 + 29 0.344488532529377 0.308672973498274 -0.225296010049551 + 29 -0.128562905499812 -0.165562599118033 0.074446302154556 + 29 -0.701540143828440 -0.659004558349098 -0.220458923241089 + 29 -0.024532247218280 0.564277198539221 0.701039612242635 + 29 0.365652119725198 -0.648096434294200 0.117824885541225 + 29 0.562823603059863 -0.103361091181906 0.065086250573887 + 29 -0.613845072800601 -0.363075091818915 -0.448542481303449 + 29 -0.556320045137710 0.368050274848418 -0.506291773422240 + 29 -0.558988672471143 0.311421986073313 0.695960932458529 + 29 0.371686563205907 -0.040830469006914 -0.194605963815207 + 29 0.391740017830772 0.554768060104908 0.163444838804741 + 29 -0.313431825398369 0.408679319719204 -0.716007807318190 + 29 0.597782928646552 -0.060377653835163 -0.611598424063997 + 29 0.250799490005743 -0.004322790842096 0.593532666456947 + 29 -0.136583221558963 0.647441635062464 -0.124472539358990 + 29 -0.552900248704976 0.584897059227236 0.342628269599771 + 29 0.630337806636110 -0.429594417372465 -0.206065675501035 + 29 0.761052574057906 -0.575404156429257 -0.116491500430628 + 29 -0.331058397238710 0.281312626530681 0.439453862120299 + 29 0.144153787605288 0.758156949630477 0.661434377630947 + Velocity (bohr/fs) + 29 0.000210927837216 -0.000224632729697 -0.004233425923948 + 29 -0.009134554047378 0.001036298835234 -0.005831801834676 + 29 -0.002607474382839 -0.009679106412489 -0.005401059237829 + 29 0.003695123132041 0.004565757514873 0.003481892577622 + 29 -0.015208879109874 -0.003067893131141 -0.005906821554557 + 29 0.001045804775881 -0.007512754454414 0.002876840604336 + 29 0.003586581850956 -0.005776764132173 -0.003747358766453 + 29 0.000395512064386 -0.006457739614697 -0.006165497874523 + 29 -0.001623469533020 -0.012950741548641 0.009970737853122 + 29 -0.009803281565507 -0.009782629469575 0.008758164118592 + 29 -0.002783836777670 0.001541062563462 0.016629301392004 + 29 0.002762277110984 0.006000180488756 0.006788097733092 + 29 -0.000483493530940 -0.001191118491220 -0.002192893433960 + 29 -0.001756905916321 0.002290531544787 0.014966579780896 + 29 0.015021468256640 -0.001400386150083 -0.004639137429494 + 29 -0.004448921353087 -0.004902266205717 0.007971651182490 + 29 -0.004580352473517 0.007162618334121 -0.000595655845877 + 29 -0.000957656666487 -0.001580224244722 -0.000813568168875 + 29 0.005513325521067 0.002016020547650 0.011930380860284 + 29 0.000327248133968 -0.007077805855676 0.007233788944968 + 29 0.000367320905007 -0.005192058299593 0.010433944556952 + 29 0.008604159672874 -0.004458638655909 0.004328695113625 + 29 -0.005653249005490 -0.010509763721173 0.008390213094880 + 29 0.000588255986682 0.013270104036289 -0.010427951672454 + 29 0.000232862072424 0.006280075275662 0.008519502507038 + 29 0.001862027606776 -0.003280641378792 -0.012195730577665 + 29 0.002169802091982 0.005274180311823 -0.003146591104657 + 29 -0.003057233021901 -0.004992108051290 0.010949705925346 + 29 0.009034010057471 0.009628094032832 -0.004225295453245 + 29 0.005573515280458 0.005619188943573 -0.001913558387499 + 29 0.009213095275520 -0.002261855559483 -0.013731039874754 + 29 0.008376473992669 -0.004472108167253 -0.005530724937693 + 29 -0.001189143597013 -0.010293219451551 0.007068746247931 + 29 0.000551975069009 -0.004216998495111 0.007475591330158 + 29 0.002726348294405 -0.003853513308453 -0.011680486353260 + 29 -0.000724681589961 0.002110281834778 0.002324126662928 + 29 0.010149261839301 -0.000562662977849 0.002143317280972 + 29 -0.002601974566948 -0.003006676824674 0.000061413197106 + 29 -0.000630724620522 0.000405113731752 0.015135057555415 + 29 -0.002652297856812 -0.004172363584349 0.023810862070003 + 29 0.000677840101000 0.005720691668281 0.013581313941186 + 29 0.004163786435365 -0.003517136089694 0.005325975214976 + 29 0.001003687369962 -0.000888355865062 0.012206655725104 + 29 -0.001836056995902 0.006870343250190 0.003901010560764 + 29 0.002035169608708 -0.008292636564459 0.016737833452826 + 29 0.003481202972255 -0.000770291757883 0.003198576498691 + 29 -0.000256789942875 -0.001972610785019 0.010465704757743 + 29 0.010273378711979 -0.000464514607727 0.009687817157483 + 29 -0.001037901421751 0.001365904201643 -0.007728216240821 + 29 0.004729518638304 -0.008198728248267 -0.001972739341160 + 29 -0.012012572856454 0.005342233533829 -0.006221348520752 + 29 -0.008758789182659 -0.002447883072440 -0.004255527375786 + 29 0.007685432259383 0.005220817428718 -0.004922724230112 + 29 -0.007775089002973 0.008781676696522 0.001482580906958 + 29 -0.004883227609160 -0.002699743429003 -0.003723488711733 + 29 0.010525093345214 0.009579892030724 -0.000829628288014 + 29 0.008840997509601 0.003122493284450 -0.004277897206624 + 29 0.008865279227351 0.001089861811916 0.010771164820948 + 29 -0.008468625395472 -0.006297500252793 0.006240438840795 + 29 -0.003545653031402 0.004889992872475 -0.004432565850222 + 29 0.000861847922413 0.009284219078598 0.003592718841662 + 29 0.001001635766247 -0.003979495242625 -0.012437304261471 + 29 -0.002334732151473 0.002608913735818 0.003341165579473 + 29 0.003662253039853 0.008115616152117 -0.001287783595742 + 29 0.003956658703410 -0.001063355241568 -0.003158331334784 + 29 -0.003268030820578 0.008216554606655 0.007110971986772 + 29 -0.003838887519982 0.002870043817867 -0.005484670739485 + 29 0.002266153719797 0.001151068225722 0.007895777020498 + 29 0.001198855203209 -0.002344646377546 -0.002179030451864 + 29 -0.002721197523363 -0.005894402035690 -0.001742044647903 + 29 0.000882895006047 0.003531233708261 0.006506377706162 + 29 -0.003251572888141 -0.005337337554326 -0.000744312782998 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459066E+06 + 29 0.1661409692E+03 -0.1678698302E+04 0.1899829111E+02 + 29 0.1662000999E+03 -0.1678599086E+04 0.1899971972E+02 + 29 0.1661730264E+03 -0.1678487965E+04 0.1900000101E+02 + 29 0.1661944704E+03 -0.1678343536E+04 0.1900150150E+02 + 29 0.1662147991E+03 -0.1678384395E+04 0.1900063428E+02 + 29 0.1662314272E+03 -0.1678248933E+04 0.1900271770E+02 + 29 0.1661542225E+03 -0.1678646499E+04 0.1900117920E+02 + 29 0.1661613624E+03 -0.1678812966E+04 0.1899573089E+02 + 29 0.1661994002E+03 -0.1678521082E+04 0.1899913308E+02 + 29 0.1661581727E+03 -0.1678965258E+04 0.1899536123E+02 + 29 0.1662158303E+03 -0.1678239381E+04 0.1900215192E+02 + 29 0.1662009676E+03 -0.1678541580E+04 0.1900026904E+02 + 29 0.1661794696E+03 -0.1678347428E+04 0.1900079621E+02 + 29 0.1662082921E+03 -0.1678282316E+04 0.1900207314E+02 + 29 0.1661979925E+03 -0.1678550127E+04 0.1899839020E+02 + 29 0.1662397070E+03 -0.1678269297E+04 0.1900226724E+02 + 29 0.1662186459E+03 -0.1678408954E+04 0.1900062734E+02 + 29 0.1661275152E+03 -0.1678649906E+04 0.1900144803E+02 + 29 0.1661589942E+03 -0.1678681177E+04 0.1899754541E+02 + 29 0.1662133231E+03 -0.1678424824E+04 0.1899889302E+02 + 29 0.1661932273E+03 -0.1678416251E+04 0.1899978497E+02 + 29 0.1662004686E+03 -0.1678699831E+04 0.1899723409E+02 + 29 0.1661530480E+03 -0.1678827745E+04 0.1899805210E+02 + 29 0.1661631056E+03 -0.1678435154E+04 0.1900076932E+02 + 29 0.1661510710E+03 -0.1678980311E+04 0.1899450771E+02 + 29 0.1662330375E+03 -0.1678229023E+04 0.1900264905E+02 + 29 0.1662437385E+03 -0.1678194449E+04 0.1900132898E+02 + 29 0.1661968117E+03 -0.1678603112E+04 0.1899776710E+02 + 29 0.1662023167E+03 -0.1678161231E+04 0.1900425162E+02 + 29 0.1661416056E+03 -0.1678673916E+04 0.1899709390E+02 + 29 0.1662294858E+03 -0.1678228253E+04 0.1900066245E+02 + 29 0.1661386877E+03 -0.1678603581E+04 0.1899961466E+02 + 29 0.1661650013E+03 -0.1678490842E+04 0.1900088838E+02 + 29 0.1662117678E+03 -0.1678275865E+04 0.1900385098E+02 + 29 0.1661932864E+03 -0.1678451293E+04 0.1899888046E+02 + 29 0.1661863613E+03 -0.1678472339E+04 0.1899870559E+02 + 29 0.1662461080E+03 -0.1678476627E+04 0.1899837759E+02 + 29 0.1662760893E+03 -0.1678291345E+04 0.1900194664E+02 + 29 0.1661877772E+03 -0.1678371540E+04 0.1899907393E+02 + 29 0.1661663551E+03 -0.1678392351E+04 0.1900049971E+02 + 29 0.1661752845E+03 -0.1678524595E+04 0.1900182732E+02 + 29 0.1662049743E+03 -0.1678396247E+04 0.1899983084E+02 + 29 0.1661793010E+03 -0.1678462370E+04 0.1899847784E+02 + 29 0.1662277562E+03 -0.1678270814E+04 0.1900174598E+02 + 29 0.1661810246E+03 -0.1678571999E+04 0.1899885459E+02 + 29 0.1662099322E+03 -0.1678405592E+04 0.1900089958E+02 + 29 0.1661768824E+03 -0.1678429845E+04 0.1900050143E+02 + 29 0.1661457137E+03 -0.1678746710E+04 0.1899734629E+02 + 29 0.1662546297E+03 -0.1678044330E+04 0.1900223461E+02 + 29 0.1662012568E+03 -0.1678457595E+04 0.1899942576E+02 + 29 0.1662318216E+03 -0.1678425318E+04 0.1899878770E+02 + 29 0.1662431811E+03 -0.1678157812E+04 0.1900251448E+02 + 29 0.1662024770E+03 -0.1678319946E+04 0.1899996326E+02 + 29 0.1661293931E+03 -0.1678572002E+04 0.1899907774E+02 + 29 0.1661659631E+03 -0.1678455393E+04 0.1900002622E+02 + 29 0.1662148884E+03 -0.1678239608E+04 0.1900230224E+02 + 29 0.1662319332E+03 -0.1678191267E+04 0.1900147443E+02 + 29 0.1661464150E+03 -0.1678502136E+04 0.1899948436E+02 + 29 0.1661682812E+03 -0.1678716604E+04 0.1899838619E+02 + 29 0.1661483403E+03 -0.1678476639E+04 0.1900130303E+02 + 29 0.1661985748E+03 -0.1678451961E+04 0.1899963385E+02 + 29 0.1661594129E+03 -0.1678548666E+04 0.1899808475E+02 + 29 0.1661965837E+03 -0.1678301978E+04 0.1900302284E+02 + 29 0.1662071040E+03 -0.1678542715E+04 0.1899827547E+02 + 29 0.1661918606E+03 -0.1678470929E+04 0.1899987947E+02 + 29 0.1662133651E+03 -0.1678394757E+04 0.1899955635E+02 + 29 0.1662024492E+03 -0.1678142595E+04 0.1900376599E+02 + 29 0.1661927236E+03 -0.1678391045E+04 0.1899933598E+02 + 29 0.1661528283E+03 -0.1678705973E+04 0.1899795075E+02 + 29 0.1662260660E+03 -0.1678190579E+04 0.1900325103E+02 + 29 0.1662148850E+03 -0.1678508632E+04 0.1899852874E+02 + 29 0.1661888261E+03 -0.1678468730E+04 0.1899953799E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4200000000E+02, Etot,Ep,Ek (eV) = -0.3576709740E+06 -0.3576799005E+06 0.8926446363E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4200000000E+02 0.95914E+03 0.30000E+03 0.30035E+03 0.10000E+03 0.12615E+05 + TOTAL MOMENTUM + 0.23818E+01 -0.22329E+01 0.10126E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5987697192E-03 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729063E+03 -0.137682E+01 0.236027E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.137680E+01 0.728798E+03 -0.387135E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.236363E-01 -0.387153E+00 0.730197E+03 + Pressure Internal(Hartree/bohr^3) + -0.4644781879E-02 0.8771500654E-05 -0.1504771797E-06 + 0.8771500654E-05 -0.4643094641E-02 0.2466455168E-05 + -0.1504771797E-06 0.2466455168E-05 -0.4652007036E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997817819170261 0.998715672787635 0.003241611530418 1 1 1 + 29 0.160204767941732 0.173416895618328 0.989929574551550 1 1 1 + 29 0.159479292794791 0.992025458594679 0.246956779030808 1 1 1 + 29 0.006631608718124 0.164655700320916 0.259736443352276 1 1 1 + 29 0.987729203017083 0.000380929413920 0.485339630656154 1 1 1 + 29 0.163093687268988 0.159554951459095 0.498269459951560 1 1 1 + 29 0.173062245403369 0.994538176850094 0.739211855865090 1 1 1 + 29 0.003529462684253 0.165200554461038 0.737068154090061 1 1 1 + 29 0.997072087942969 0.322840092007302 0.008573703778751 1 1 1 + 29 0.155462762388319 0.489688541289864 0.014986097691766 1 1 1 + 29 0.171687571321924 0.334504960369098 0.271087019244650 1 1 1 + 29 0.004591312214782 0.507809757895336 0.257619429526655 1 1 1 + 29 0.000901120448902 0.334198263828116 0.506814943490626 1 1 1 + 29 0.162819156728407 0.498097743768472 0.517033861113701 1 1 1 + 29 0.179804681834536 0.333865412278932 0.741594309374111 1 1 1 + 29 0.992150558876510 0.491128041667770 0.755662750598565 1 1 1 + 29 0.996835777571422 0.675882304477177 0.994711913088511 1 1 1 + 29 0.162653049718400 0.828102070907073 0.996058128989137 1 1 1 + 29 0.171972624891739 0.666692481070606 0.266851225565680 1 1 1 + 29 0.996413385175820 0.828886960223654 0.260068389357343 1 1 1 + 29 0.997517584934583 0.662128887652681 0.512165417474541 1 1 1 + 29 0.177179910363209 0.832569106402067 0.499969815766411 1 1 1 + 29 0.157170547816103 0.659284678526792 0.763081226766749 1 1 1 + 29 0.998488763355479 0.843101867716857 0.734686126577615 1 1 1 + 29 0.336368993402717 0.009403839778453 0.009917107474575 1 1 1 + 29 0.506240525340489 0.160311612655477 0.980792332957887 1 1 1 + 29 0.505959470091767 0.996255194593765 0.240427242607419 1 1 1 + 29 0.326261276704492 0.167333396315128 0.263671466081137 1 1 1 + 29 0.339580855446298 0.004416010776729 0.498109387151670 1 1 1 + 29 0.508990775665737 0.172830885443823 0.494360867027088 1 1 1 + 29 0.509446869962186 0.995035377638125 0.731852211809600 1 1 1 + 29 0.338931811838504 0.158838014552686 0.749497066162291 1 1 1 + 29 0.327851057802173 0.321385509634025 0.013950437163857 1 1 1 + 29 0.501351777994929 0.495036968072712 0.011095733910486 1 1 1 + 29 0.504634451480027 0.330775418633710 0.232138614525127 1 1 1 + 29 0.332002877412552 0.502170630621496 0.257389182360118 1 1 1 + 29 0.341117197515535 0.338659328469544 0.496259848745307 1 1 1 + 29 0.494254908109041 0.491650044313179 0.507477593450399 1 1 1 + 29 0.503737055440667 0.337875840578130 0.761850296716339 1 1 1 + 29 0.336801216243243 0.496364731425037 0.772882226849338 1 1 1 + 29 0.339176455558704 0.673896917791761 0.018394727382193 1 1 1 + 29 0.504978973105990 0.831855787443874 0.013456742124950 1 1 1 + 29 0.496252338655922 0.667732861927786 0.262515137592114 1 1 1 + 29 0.334480679122925 0.839304652131677 0.262409519393023 1 1 1 + 29 0.338559343315294 0.658161168825903 0.516996479567611 1 1 1 + 29 0.497887330796570 0.837463273034273 0.497181691444181 1 1 1 + 29 0.494426778979066 0.660989603040849 0.764836666303554 1 1 1 + 29 0.343757933044701 0.834220637453684 0.758806726897295 1 1 1 + 29 0.661266715246943 0.001968566108326 0.985764412295414 1 1 1 + 29 0.835093666119143 0.161283704513520 0.005008418294777 1 1 1 + 29 0.825150415289565 0.005638092006804 0.236730946222072 1 1 1 + 29 0.656221532349298 0.165885333895449 0.244262384092826 1 1 1 + 29 0.673423218085829 0.005697261752649 0.492946004643075 1 1 1 + 29 0.828462006204003 0.170545610239708 0.501765474405039 1 1 1 + 29 0.824187425708884 0.992853034348591 0.743623630640141 1 1 1 + 29 0.672128321408439 0.176711746022443 0.757279841319102 1 1 1 + 29 0.675436667122157 0.330007402084574 0.999200135170450 1 1 1 + 29 0.843660333289030 0.498937732922243 0.012088315511939 1 1 1 + 29 0.822519009894195 0.326021425454635 0.248510069196986 1 1 1 + 29 0.660712399979205 0.505411093920090 0.240304104127145 1 1 1 + 29 0.661387383637694 0.341931364960404 0.512215030330627 1 1 1 + 29 0.836851888480141 0.497496214939125 0.487427886847717 1 1 1 + 29 0.836492211943222 0.339966732036567 0.754820102567818 1 1 1 + 29 0.666019558624444 0.507931187239028 0.739865130491213 1 1 1 + 29 0.673811314050566 0.665492369164864 0.990359718618949 1 1 1 + 29 0.833156434642376 0.838352171902712 0.012466520055549 1 1 1 + 29 0.830125571170322 0.673355562136238 0.244448052203366 1 1 1 + 29 0.662662221491958 0.838826857157550 0.260973625230284 1 1 1 + 29 0.673336078278811 0.661334845281078 0.495815220423072 1 1 1 + 29 0.837452911389024 0.824214238078710 0.497915011561054 1 1 1 + 29 0.831906972659763 0.671688165776481 0.760507500865227 1 1 1 + 29 0.666203404530719 0.835780304409415 0.757290562149837 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002182180829739 -0.001284327212364 0.003241611530418 1 1 1 + 29 0.160204767941731 0.173416895618328 -0.010070425448450 1 1 1 + 29 0.159479292794790 -0.007974541405321 0.246956779030808 1 1 1 + 29 0.006631608718123 0.164655700320916 0.259736443352276 1 1 1 + 29 -0.012270796982918 0.000380929413920 0.485339630656154 1 1 1 + 29 0.163093687268988 0.159554951459095 0.498269459951560 1 1 1 + 29 0.173062245403368 -0.005461823149905 0.739211855865091 1 1 1 + 29 0.003529462684253 0.165200554461038 0.737068154090061 1 1 1 + 29 -0.002927912057030 0.322840092007302 0.008573703778751 1 1 1 + 29 0.155462762388319 0.489688541289864 0.014986097691766 1 1 1 + 29 0.171687571321923 0.334504960369098 0.271087019244650 1 1 1 + 29 0.004591312214782 0.507809757895337 0.257619429526655 1 1 1 + 29 0.000901120448903 0.334198263828117 0.506814943490626 1 1 1 + 29 0.162819156728407 0.498097743768473 0.517033861113701 1 1 1 + 29 0.179804681834536 0.333865412278933 0.741594309374111 1 1 1 + 29 -0.007849441123490 0.491128041667770 0.755662750598566 1 1 1 + 29 -0.003164222428578 0.675882304477177 -0.005288086911488 1 1 1 + 29 0.162653049718401 0.828102070907073 -0.003941871010864 1 1 1 + 29 0.171972624891738 0.666692481070607 0.266851225565681 1 1 1 + 29 -0.003586614824181 0.828886960223654 0.260068389357343 1 1 1 + 29 -0.002482415065416 0.662128887652681 0.512165417474541 1 1 1 + 29 0.177179910363209 0.832569106402067 0.499969815766411 1 1 1 + 29 0.157170547816103 0.659284678526792 0.763081226766749 1 1 1 + 29 -0.001511236644521 0.843101867716857 0.734686126577616 1 1 1 + 29 0.336368993402716 0.009403839778452 0.009917107474575 1 1 1 + 29 0.506240525340489 0.160311612655476 -0.019207667042112 1 1 1 + 29 0.505959470091767 -0.003744805406235 0.240427242607420 1 1 1 + 29 0.326261276704493 0.167333396315127 0.263671466081137 1 1 1 + 29 0.339580855446298 0.004416010776730 0.498109387151670 1 1 1 + 29 0.508990775665736 0.172830885443823 0.494360867027089 1 1 1 + 29 0.509446869962186 -0.004964622361875 0.731852211809600 1 1 1 + 29 0.338931811838504 0.158838014552686 0.749497066162292 1 1 1 + 29 0.327851057802173 0.321385509634025 0.013950437163857 1 1 1 + 29 0.501351777994930 0.495036968072713 0.011095733910486 1 1 1 + 29 0.504634451480028 0.330775418633711 0.232138614525128 1 1 1 + 29 0.332002877412552 0.502170630621496 0.257389182360118 1 1 1 + 29 0.341117197515534 0.338659328469543 0.496259848745307 1 1 1 + 29 0.494254908109043 0.491650044313179 0.507477593450399 1 1 1 + 29 0.503737055440666 0.337875840578130 0.761850296716339 1 1 1 + 29 0.336801216243243 0.496364731425036 0.772882226849338 1 1 1 + 29 0.339176455558704 0.673896917791761 0.018394727382193 1 1 1 + 29 0.504978973105990 0.831855787443874 0.013456742124950 1 1 1 + 29 0.496252338655922 0.667732861927786 0.262515137592114 1 1 1 + 29 0.334480679122925 0.839304652131678 0.262409519393023 1 1 1 + 29 0.338559343315293 0.658161168825903 0.516996479567612 1 1 1 + 29 0.497887330796570 0.837463273034273 0.497181691444181 1 1 1 + 29 0.494426778979066 0.660989603040850 0.764836666303553 1 1 1 + 29 0.343757933044701 0.834220637453685 0.758806726897295 1 1 1 + 29 0.661266715246942 0.001968566108326 -0.014235587704585 1 1 1 + 29 0.835093666119143 0.161283704513519 0.005008418294777 1 1 1 + 29 0.825150415289565 0.005638092006804 0.236730946222072 1 1 1 + 29 0.656221532349298 0.165885333895449 0.244262384092825 1 1 1 + 29 0.673423218085830 0.005697261752649 0.492946004643075 1 1 1 + 29 0.828462006204003 0.170545610239708 0.501765474405040 1 1 1 + 29 0.824187425708884 -0.007146965651408 0.743623630640142 1 1 1 + 29 0.672128321408440 0.176711746022444 0.757279841319102 1 1 1 + 29 0.675436667122157 0.330007402084574 -0.000799864829549 1 1 1 + 29 0.843660333289030 0.498937732922243 0.012088315511940 1 1 1 + 29 0.822519009894196 0.326021425454635 0.248510069196987 1 1 1 + 29 0.660712399979205 0.505411093920090 0.240304104127145 1 1 1 + 29 0.661387383637694 0.341931364960404 0.512215030330628 1 1 1 + 29 0.836851888480140 0.497496214939124 0.487427886847718 1 1 1 + 29 0.836492211943222 0.339966732036568 0.754820102567819 1 1 1 + 29 0.666019558624444 0.507931187239028 0.739865130491213 1 1 1 + 29 0.673811314050565 0.665492369164864 -0.009640281381052 1 1 1 + 29 0.833156434642376 0.838352171902710 0.012466520055549 1 1 1 + 29 0.830125571170322 0.673355562136238 0.244448052203367 1 1 1 + 29 0.662662221491958 0.838826857157550 0.260973625230285 1 1 1 + 29 0.673336078278811 0.661334845281078 0.495815220423072 1 1 1 + 29 0.837452911389024 0.824214238078709 0.497915011561054 1 1 1 + 29 0.831906972659763 0.671688165776481 0.760507500865227 1 1 1 + 29 0.666203404530719 0.835780304409414 0.757290562149838 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.268143522339068 -0.055438439366735 0.424923913297575 + 29 -0.338852819292026 0.848610326930858 -0.349293178320599 + 29 -0.516836020269480 -0.346930432485920 -0.044617271778912 + 29 0.609326658890629 -0.300389424831959 0.461598574993719 + 29 -0.353708080435872 0.046934531877370 -0.525403467947387 + 29 -0.391031167764537 -0.158649695188158 -0.386547391364718 + 29 0.295669424450081 -0.270240666649061 -0.637622886005218 + 29 0.469282743209862 0.231410763817997 -0.537078918500854 + 29 -0.015706200552392 -0.465612633696821 0.027482393298578 + 29 -0.620086287923092 -0.420652973236641 0.518615960135296 + 29 0.611174153522413 0.017264205702408 0.480701577074901 + 29 0.229783444690907 0.396325680848157 0.037550643901893 + 29 0.149356775703718 0.173788325763090 0.443656943772031 + 29 -0.448394206273191 -0.336842266631333 0.336803592222115 + 29 0.630727934116099 0.377896658199455 -0.387977336158601 + 29 -0.614667095405461 -0.600186023294240 -0.122819610383961 + 29 -0.038676131132251 0.506813957197930 -0.409884184939509 + 29 -0.370689808435232 -0.471309689730728 -0.190857747128305 + 29 0.232106456930187 -0.085181452752229 0.410561994866152 + 29 -0.489508066166577 -0.033644904181570 0.338662624402737 + 29 -0.220805250566316 -0.220748039419738 0.143540340908475 + 29 0.506663558466768 0.168597978032880 -0.486041076952557 + 29 -0.727975371069095 -0.178857043933511 0.246184551536541 + 29 -0.258664246899629 0.440338120541577 -0.607217746321958 + 29 0.399616313960440 0.643471150484645 0.258629880033657 + 29 0.496187742864457 -0.494141441106452 -0.633066532535739 + 29 0.509310408128525 -0.708581277619029 -0.605377112620422 + 29 -0.540373324543158 0.274275255972994 0.398034185616770 + 29 0.136176499830624 0.136575515165632 0.046030656589681 + 29 0.542589347210915 0.218367680521378 -0.437611426888544 + 29 0.391630933393679 -0.595890148660259 -0.506645498044192 + 29 0.154285615065460 -0.570865157934866 0.272198938617593 + 29 -0.381424930001048 -0.573351284781986 0.459797583076266 + 29 0.151852746641301 -0.518299890699682 0.350674241440514 + 29 0.330741992244190 0.030651036363814 -0.738737119598051 + 29 -0.024765181622144 0.214159945046421 0.373248881756282 + 29 0.174762102793473 0.619947681493257 -0.464606414821008 + 29 -0.540116012664944 -0.787564719131572 0.337961362277153 + 29 0.391614889216495 0.383694795884210 0.073739763857406 + 29 0.509214600515884 -0.217357919152587 0.095089919391882 + 29 0.610200128289670 0.472336647611323 0.444077059402818 + 29 0.214813845725972 0.039064577772724 0.539784578090389 + 29 -0.397675225655270 0.102355452503389 0.079826583700698 + 29 0.037545112404778 0.272668727167468 0.676238167823597 + 29 0.493021790793548 -0.463160721633118 0.044767484000744 + 29 -0.416898448070099 0.577093526731417 -0.330968280064758 + 29 -0.623219301611500 -0.379662325108598 0.298433283512988 + 29 0.530139216332715 -0.004903188779002 0.022267609819911 + 29 -0.505896358578204 0.186769580709090 -0.532665904057110 + 29 -0.058911091224118 -0.183557255742593 0.573039415847850 + 29 -0.347575562811835 0.207102613665158 -0.673823547731671 + 29 -0.765399438151105 -0.017554121029311 0.076547690971381 + 29 0.366911672636001 0.317849208929330 -0.235459198484233 + 29 -0.162232513644992 -0.140666280032491 0.079215146869289 + 29 -0.704825911975880 -0.662560345123982 -0.230020739337297 + 29 0.013316036554747 0.599935419680897 0.699274494983059 + 29 0.377245489006769 -0.643548475057903 0.087234031644445 + 29 0.576326935958783 -0.083080072113049 0.077989930417928 + 29 -0.622566854944295 -0.366139968725421 -0.414703551239482 + 29 -0.576651665163325 0.387327270640057 -0.524104908031384 + 29 -0.533131318749570 0.318549848915465 0.692626113984914 + 29 0.375597366610065 -0.059755151951923 -0.237610497096955 + 29 0.357651233018027 0.543722260635573 0.175609037792421 + 29 -0.304371312741110 0.433213922070342 -0.716691275350695 + 29 0.606352019351314 -0.064737146160492 -0.629191849297528 + 29 0.245318522332886 0.014256730666906 0.617193148748698 + 29 -0.145880132142784 0.659275402118071 -0.149942546351355 + 29 -0.525405499347819 0.585392929546884 0.366916511707800 + 29 0.621947819616600 -0.427366397169799 -0.218396510691201 + 29 0.759562038695606 -0.577349768139059 -0.132233871260673 + 29 -0.343622540208213 0.276388724824964 0.456518018458834 + 29 0.128631131652664 0.755309765016991 0.660551495004673 + Velocity (bohr/fs) + 29 0.000294795315665 -0.000213155976984 -0.004474156102627 + 29 -0.009287885550307 0.000819380418713 -0.005886976722558 + 29 -0.002524324857135 -0.009843492988147 -0.005538408707276 + 29 0.003618962334000 0.004782184341059 0.003440137938936 + 29 -0.015518648509450 -0.003169427562590 -0.005909365584362 + 29 0.001189971210074 -0.007667993094073 0.003066816577842 + 29 0.003593683028166 -0.005855691056112 -0.003664222733822 + 29 0.000271571848740 -0.006700702262685 -0.006175530635150 + 29 -0.001658945136862 -0.013169724352705 0.010234415534142 + 29 -0.009888346228969 -0.009923285186538 0.008844286894051 + 29 -0.003041606382053 0.001578115781213 0.016939965311247 + 29 0.002768425570763 0.006046360667944 0.006960293470743 + 29 -0.000539608906300 -0.001274666558157 -0.002386460171690 + 29 -0.001675518052641 0.002452684026361 0.015276123187425 + 29 0.015248115361998 -0.001545080604159 -0.004653676020264 + 29 -0.004390088947367 -0.004858645993622 0.008224000341287 + 29 -0.004693669953218 0.007208542378115 -0.000493037920248 + 29 -0.000875262169565 -0.001484783630046 -0.000778957093537 + 29 0.005595314084601 0.002096885995844 0.012133172890816 + 29 0.000477785792485 -0.007260185965494 0.007331714509431 + 29 0.000443754396525 -0.005270478048543 0.010674414219535 + 29 0.008688271726898 -0.004629876701456 0.004584850267368 + 29 -0.005595055033193 -0.010744178640086 0.008542287550646 + 29 0.000678853794754 0.013506778838307 -0.010536389858015 + 29 0.000123733317367 0.006262566376263 0.008677102003438 + 29 0.001765578627577 -0.003224669021776 -0.012341981350072 + 29 0.002079677530835 0.005626590446917 -0.003057098627428 + 29 -0.002982280375642 -0.005210662505417 0.011132568132615 + 29 0.009240332612204 0.009854789548189 -0.004354947706100 + 29 0.005564055113072 0.005705783390238 -0.001840051281560 + 29 0.009347635357534 -0.002151557272683 -0.013957421537054 + 29 0.008560476127461 -0.004426839378627 -0.005762003541188 + 29 -0.001106068040390 -0.010403548089704 0.007124118001982 + 29 0.000523729478516 -0.004184239104851 0.007576431157859 + 29 0.002702979466408 -0.003965698188887 -0.011785078468297 + 29 -0.000735831461588 0.002107208917214 0.002277225733545 + 29 0.010373483466788 -0.000759537781034 0.002336769546903 + 29 -0.002516457168064 -0.002859344397585 -0.000039735595088 + 29 -0.000763605766605 0.000301050687062 0.015528667921626 + 29 -0.002873376579258 -0.004226128025011 0.024430907677820 + 29 0.000518479348688 0.005739027443025 0.013819941169025 + 29 0.004212631907082 -0.003624819664049 0.005310301406051 + 29 0.001149478080117 -0.000944113480458 0.012513941012780 + 29 -0.001900790990105 0.006977854507470 0.003809602908867 + 29 0.001947563853047 -0.008383232896830 0.017177249236172 + 29 0.003698501517837 -0.000958005642885 0.003384214752496 + 29 -0.000082273848270 -0.001913172935660 0.010660969176860 + 29 0.010398707048905 -0.000477977318894 0.009944547517766 + 29 -0.000916631943747 0.001349712465931 -0.007781673979952 + 29 0.004876284188583 -0.008370680748282 -0.002192023624225 + 29 -0.012241045704322 0.005426271501618 -0.006194611143412 + 29 -0.008776144553707 -0.002510916392649 -0.004389546963935 + 29 0.007788457574320 0.005269975472225 -0.004987975464561 + 29 -0.007941674789607 0.009062104509294 0.001500067019922 + 29 -0.004809934878718 -0.002580124353924 -0.003758018465046 + 29 0.010809463042825 0.009667974146572 -0.001055507406154 + 29 0.008970485718029 0.003394166889134 -0.004422629379014 + 29 0.008937808261180 0.001146245917819 0.011039712148066 + 29 -0.008516358095575 -0.006360650991100 0.006533585637663 + 29 -0.003476177580580 0.004911529507494 -0.004401829271351 + 29 0.001043784031026 0.009442032039609 0.003487343660706 + 29 0.000919894950315 -0.004071773495942 -0.012708571341205 + 29 -0.002506405275944 0.002519287627060 0.003381625128535 + 29 0.003850456106385 0.008211225170762 -0.001114076721752 + 29 0.003887877762284 -0.001073729975943 -0.003062775328184 + 29 -0.003427951892117 0.008435834252428 0.007125968126976 + 29 -0.003900945265155 0.002757158317472 -0.005592109831035 + 29 0.002483805684961 0.001011840545628 0.008004722655605 + 29 0.001048989842866 -0.002283037296266 -0.002175853623711 + 29 -0.003015381039884 -0.005885145635803 -0.001752679415372 + 29 0.001004704783257 0.003545009825003 0.006550894707933 + 29 -0.003378581306403 -0.005700760044036 -0.000956511852123 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459048E+06 + 29 0.1661419649E+03 -0.1678696880E+04 0.1899817665E+02 + 29 0.1662031381E+03 -0.1678596525E+04 0.1899958786E+02 + 29 0.1661728410E+03 -0.1678498309E+04 0.1899997740E+02 + 29 0.1661951123E+03 -0.1678366937E+04 0.1900170983E+02 + 29 0.1662149762E+03 -0.1678377874E+04 0.1900056339E+02 + 29 0.1662333036E+03 -0.1678214359E+04 0.1900269957E+02 + 29 0.1661551746E+03 -0.1678640452E+04 0.1900124815E+02 + 29 0.1661633940E+03 -0.1678845215E+04 0.1899561710E+02 + 29 0.1662035619E+03 -0.1678504218E+04 0.1899902883E+02 + 29 0.1661608164E+03 -0.1679002589E+04 0.1899539321E+02 + 29 0.1662142492E+03 -0.1678201186E+04 0.1900192289E+02 + 29 0.1662062703E+03 -0.1678549935E+04 0.1900042122E+02 + 29 0.1661783774E+03 -0.1678347096E+04 0.1900076058E+02 + 29 0.1662115275E+03 -0.1678232536E+04 0.1900188877E+02 + 29 0.1662031826E+03 -0.1678610287E+04 0.1899854029E+02 + 29 0.1662412159E+03 -0.1678326512E+04 0.1900259505E+02 + 29 0.1662217777E+03 -0.1678425404E+04 0.1900070586E+02 + 29 0.1661279935E+03 -0.1678656955E+04 0.1900157271E+02 + 29 0.1661614082E+03 -0.1678690997E+04 0.1899750853E+02 + 29 0.1662145139E+03 -0.1678427562E+04 0.1899869926E+02 + 29 0.1661938653E+03 -0.1678395126E+04 0.1899957786E+02 + 29 0.1662036329E+03 -0.1678704285E+04 0.1899711244E+02 + 29 0.1661567499E+03 -0.1678826248E+04 0.1899809965E+02 + 29 0.1661656845E+03 -0.1678439512E+04 0.1900075754E+02 + 29 0.1661531404E+03 -0.1678996448E+04 0.1899430614E+02 + 29 0.1662356969E+03 -0.1678186765E+04 0.1900266129E+02 + 29 0.1662445281E+03 -0.1678220256E+04 0.1900139190E+02 + 29 0.1662027039E+03 -0.1678624158E+04 0.1899795995E+02 + 29 0.1662058316E+03 -0.1678114747E+04 0.1900424938E+02 + 29 0.1661438724E+03 -0.1678692423E+04 0.1899710906E+02 + 29 0.1662350725E+03 -0.1678287780E+04 0.1900108212E+02 + 29 0.1661392164E+03 -0.1678590042E+04 0.1899968260E+02 + 29 0.1661638623E+03 -0.1678489309E+04 0.1900091171E+02 + 29 0.1662194702E+03 -0.1678287315E+04 0.1900422897E+02 + 29 0.1661966975E+03 -0.1678442839E+04 0.1899870696E+02 + 29 0.1661859073E+03 -0.1678475344E+04 0.1899855448E+02 + 29 0.1662498231E+03 -0.1678473298E+04 0.1899826924E+02 + 29 0.1662774630E+03 -0.1678313873E+04 0.1900203719E+02 + 29 0.1661872840E+03 -0.1678382111E+04 0.1899892987E+02 + 29 0.1661690791E+03 -0.1678446587E+04 0.1900076063E+02 + 29 0.1661769156E+03 -0.1678516303E+04 0.1900188052E+02 + 29 0.1662040156E+03 -0.1678392835E+04 0.1899964412E+02 + 29 0.1661800457E+03 -0.1678459822E+04 0.1899841195E+02 + 29 0.1662311931E+03 -0.1678312928E+04 0.1900201869E+02 + 29 0.1661820329E+03 -0.1678566938E+04 0.1899871255E+02 + 29 0.1662102926E+03 -0.1678380749E+04 0.1900071124E+02 + 29 0.1661788233E+03 -0.1678442297E+04 0.1900065783E+02 + 29 0.1661462048E+03 -0.1678764666E+04 0.1899719534E+02 + 29 0.1662553427E+03 -0.1678031872E+04 0.1900226935E+02 + 29 0.1662043455E+03 -0.1678443570E+04 0.1899935314E+02 + 29 0.1662367455E+03 -0.1678344720E+04 0.1899845907E+02 + 29 0.1662480858E+03 -0.1678145674E+04 0.1900262656E+02 + 29 0.1662073399E+03 -0.1678289086E+04 0.1899977765E+02 + 29 0.1661327110E+03 -0.1678568594E+04 0.1899921310E+02 + 29 0.1661675800E+03 -0.1678450212E+04 0.1900004124E+02 + 29 0.1662185673E+03 -0.1678245031E+04 0.1900248966E+02 + 29 0.1662338559E+03 -0.1678203820E+04 0.1900152078E+02 + 29 0.1661460865E+03 -0.1678476493E+04 0.1899930393E+02 + 29 0.1661703832E+03 -0.1678717333E+04 0.1899834858E+02 + 29 0.1661509724E+03 -0.1678475356E+04 0.1900144083E+02 + 29 0.1661984551E+03 -0.1678421664E+04 0.1899945132E+02 + 29 0.1661609705E+03 -0.1678564249E+04 0.1899798282E+02 + 29 0.1661985669E+03 -0.1678317230E+04 0.1900331830E+02 + 29 0.1662088160E+03 -0.1678576498E+04 0.1899833131E+02 + 29 0.1661965351E+03 -0.1678460077E+04 0.1899992481E+02 + 29 0.1662142520E+03 -0.1678358127E+04 0.1899919919E+02 + 29 0.1662053785E+03 -0.1678112987E+04 0.1900383905E+02 + 29 0.1661947958E+03 -0.1678412955E+04 0.1899952304E+02 + 29 0.1661549662E+03 -0.1678686092E+04 0.1899790825E+02 + 29 0.1662281780E+03 -0.1678173810E+04 0.1900334170E+02 + 29 0.1662177788E+03 -0.1678523250E+04 0.1899849114E+02 + 29 0.1661897583E+03 -0.1678477424E+04 0.1899956976E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4300000000E+02, Etot,Ep,Ek (eV) = -0.3576709883E+06 -0.3576797427E+06 0.8754473505E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4300000000E+02 0.94066E+03 0.30000E+03 0.31524E+03 0.10000E+03 0.13555E+05 + TOTAL MOMENTUM + 0.23797E+01 -0.22312E+01 0.10118E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2694493197E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.728558E+03 -0.145168E+01 0.327476E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.145165E+01 0.728311E+03 -0.371280E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.327491E-01 -0.371282E+00 0.729684E+03 + Pressure Internal(Hartree/bohr^3) + -0.4641566073E-02 0.9248393956E-05 -0.2086362996E-06 + 0.9248393956E-05 -0.4639990404E-02 0.2365390667E-05 + -0.2086362996E-06 0.2365390667E-05 -0.4648737912E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997834048236279 0.998705680437233 0.002910349685081 1 1 1 + 29 0.159754856558901 0.173450865643396 0.989503230955769 1 1 1 + 29 0.159359980958299 0.991548548011317 0.246552702359014 1 1 1 + 29 0.006803578266096 0.164890670911860 0.259982884245127 1 1 1 + 29 0.986975984586358 0.000226264191867 0.484913497727364 1 1 1 + 29 0.163154366235839 0.159182662456534 0.498497522622106 1 1 1 + 29 0.173235175841960 0.994254918830760 0.738950892175543 1 1 1 + 29 0.003539407627909 0.164872642485349 0.736622701938051 1 1 1 + 29 0.996991414339983 0.322202037897356 0.009320972500344 1 1 1 + 29 0.154985576501210 0.489208260359781 0.015626678483145 1 1 1 + 29 0.171535187443385 0.334581687049020 0.272319333569395 1 1 1 + 29 0.004724516651465 0.508101419589135 0.258127439610246 1 1 1 + 29 0.000873800132515 0.334134978693233 0.506635977749798 1 1 1 + 29 0.162740699783315 0.498219532637554 0.518146151075309 1 1 1 + 29 0.180542790631456 0.333787532826204 0.741258455785562 1 1 1 + 29 0.991941076160580 0.490895641080653 0.756264747200192 1 1 1 + 29 0.996607486682461 0.676229787220608 0.994680196403338 1 1 1 + 29 0.162613018719269 0.828033062029447 0.996003231904730 1 1 1 + 29 0.172243470180661 0.666795185492264 0.267733170510864 1 1 1 + 29 0.996440072003770 0.828533656090080 0.260600372985946 1 1 1 + 29 0.997540736848555 0.661873781081318 0.512943608664041 1 1 1 + 29 0.177599450494113 0.832342473503566 0.500309803736394 1 1 1 + 29 0.156903180345451 0.658762733977044 0.763702604175774 1 1 1 + 29 0.998523628144289 0.843756511525537 0.733922877527711 1 1 1 + 29 0.336372226096659 0.009704302654788 0.010548201738796 1 1 1 + 29 0.506323033852879 0.160158038533437 0.979897468267742 1 1 1 + 29 0.506057182141571 0.996534136566280 0.240210287336867 1 1 1 + 29 0.326119828922673 0.167077743204364 0.264480454743548 1 1 1 + 29 0.340029867540774 0.004894941443622 0.497790804337521 1 1 1 + 29 0.509257929080406 0.173107206112508 0.494231050510900 1 1 1 + 29 0.509899322077774 0.994934770391538 0.730838024657192 1 1 1 + 29 0.339347591351569 0.158626436157494 0.749073336421098 1 1 1 + 29 0.327799862586893 0.320882909082490 0.014465987468954 1 1 1 + 29 0.501376220157101 0.494836835914320 0.011645466573697 1 1 1 + 29 0.504763763465239 0.330582092312105 0.231285535592727 1 1 1 + 29 0.331967218706779 0.502271745883270 0.257551606259220 1 1 1 + 29 0.341621119450431 0.338618010023257 0.496435404509437 1 1 1 + 29 0.494136142078488 0.491516310384071 0.507471148442077 1 1 1 + 29 0.503697134523840 0.337887819113002 0.762983790903200 1 1 1 + 29 0.336657736927156 0.496160456433784 0.774665747351223 1 1 1 + 29 0.339197439064842 0.674173082528343 0.019399528353117 1 1 1 + 29 0.505182608673781 0.831679001617967 0.013838966606429 1 1 1 + 29 0.496311092214383 0.667686172462842 0.263428361986583 1 1 1 + 29 0.334387856558566 0.839642537627161 0.262680697375222 1 1 1 + 29 0.338650735835001 0.657756178745515 0.518250695479351 1 1 1 + 29 0.498070344963614 0.837412589543642 0.497432355373275 1 1 1 + 29 0.494427127749609 0.660899093035827 0.765612251799656 1 1 1 + 29 0.344260599830935 0.834197396316505 0.759532877327688 1 1 1 + 29 0.661225614563957 0.002032986019402 0.985201595668870 1 1 1 + 29 0.835331531474925 0.160877371758364 0.004842298650870 1 1 1 + 29 0.824556758901073 0.005900880392993 0.236285533751157 1 1 1 + 29 0.655799521280409 0.165763185938400 0.243940954144098 1 1 1 + 29 0.673799917816031 0.005951665293747 0.492584133948846 1 1 1 + 29 0.828076415139145 0.170987878023741 0.501874214092628 1 1 1 + 29 0.823958128378313 0.992732023663700 0.743351543214800 1 1 1 + 29 0.672654601847057 0.177178341571786 0.757195413492712 1 1 1 + 29 0.675870854230189 0.330177180351645 0.998876176752168 1 1 1 + 29 0.844091537938168 0.498994130652185 0.012893876428123 1 1 1 + 29 0.822108651152947 0.325714248256915 0.248991651704003 1 1 1 + 29 0.660547155085596 0.505647557190357 0.239988073207265 1 1 1 + 29 0.661441936945765 0.342388924482025 0.512462497610513 1 1 1 + 29 0.836894058605429 0.497298354986293 0.486502099911963 1 1 1 + 29 0.836367661668580 0.340085610697092 0.755065267288690 1 1 1 + 29 0.666209185958348 0.508328010569299 0.739791267021226 1 1 1 + 29 0.673996399388965 0.665440535611667 0.990142598333941 1 1 1 + 29 0.832987794082109 0.838762860444601 0.012980555645695 1 1 1 + 29 0.829936631657719 0.673485216555210 0.244041157059736 1 1 1 + 29 0.662786843556576 0.838872038548810 0.261554471517837 1 1 1 + 29 0.673382813227240 0.661226657865049 0.495658577894308 1 1 1 + 29 0.837300767613778 0.823931691873151 0.497788375951809 1 1 1 + 29 0.831958298664958 0.671858860779634 0.760981215352810 1 1 1 + 29 0.666037983530022 0.835497424157043 0.757213771200983 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002165951763722 -0.001294319562767 0.002910349685081 1 1 1 + 29 0.159754856558901 0.173450865643396 -0.010496769044232 1 1 1 + 29 0.159359980958298 -0.008451451988683 0.246552702359015 1 1 1 + 29 0.006803578266096 0.164890670911860 0.259982884245127 1 1 1 + 29 -0.013024015413643 0.000226264191867 0.484913497727364 1 1 1 + 29 0.163154366235838 0.159182662456534 0.498497522622105 1 1 1 + 29 0.173235175841959 -0.005745081169239 0.738950892175544 1 1 1 + 29 0.003539407627909 0.164872642485349 0.736622701938051 1 1 1 + 29 -0.003008585660017 0.322202037897355 0.009320972500345 1 1 1 + 29 0.154985576501210 0.489208260359781 0.015626678483145 1 1 1 + 29 0.171535187443385 0.334581687049020 0.272319333569395 1 1 1 + 29 0.004724516651465 0.508101419589135 0.258127439610246 1 1 1 + 29 0.000873800132515 0.334134978693233 0.506635977749798 1 1 1 + 29 0.162740699783316 0.498219532637555 0.518146151075309 1 1 1 + 29 0.180542790631456 0.333787532826205 0.741258455785563 1 1 1 + 29 -0.008058923839419 0.490895641080653 0.756264747200192 1 1 1 + 29 -0.003392513317539 0.676229787220608 -0.005319803596661 1 1 1 + 29 0.162613018719269 0.828033062029447 -0.003996768095270 1 1 1 + 29 0.172243470180660 0.666795185492264 0.267733170510864 1 1 1 + 29 -0.003559927996231 0.828533656090080 0.260600372985946 1 1 1 + 29 -0.002459263151444 0.661873781081319 0.512943608664041 1 1 1 + 29 0.177599450494113 0.832342473503567 0.500309803736393 1 1 1 + 29 0.156903180345451 0.658762733977044 0.763702604175774 1 1 1 + 29 -0.001476371855711 0.843756511525537 0.733922877527711 1 1 1 + 29 0.336372226096659 0.009704302654788 0.010548201738796 1 1 1 + 29 0.506323033852879 0.160158038533436 -0.020102531732258 1 1 1 + 29 0.506057182141571 -0.003465863433721 0.240210287336867 1 1 1 + 29 0.326119828922674 0.167077743204363 0.264480454743548 1 1 1 + 29 0.340029867540774 0.004894941443623 0.497790804337521 1 1 1 + 29 0.509257929080406 0.173107206112507 0.494231050510901 1 1 1 + 29 0.509899322077774 -0.005065229608463 0.730838024657192 1 1 1 + 29 0.339347591351569 0.158626436157495 0.749073336421099 1 1 1 + 29 0.327799862586893 0.320882909082489 0.014465987468954 1 1 1 + 29 0.501376220157102 0.494836835914321 0.011645466573697 1 1 1 + 29 0.504763763465240 0.330582092312105 0.231285535592727 1 1 1 + 29 0.331967218706779 0.502271745883270 0.257551606259219 1 1 1 + 29 0.341621119450430 0.338618010023256 0.496435404509437 1 1 1 + 29 0.494136142078489 0.491516310384070 0.507471148442077 1 1 1 + 29 0.503697134523840 0.337887819113002 0.762983790903200 1 1 1 + 29 0.336657736927156 0.496160456433783 0.774665747351222 1 1 1 + 29 0.339197439064842 0.674173082528344 0.019399528353118 1 1 1 + 29 0.505182608673780 0.831679001617967 0.013838966606429 1 1 1 + 29 0.496311092214384 0.667686172462842 0.263428361986583 1 1 1 + 29 0.334387856558565 0.839642537627162 0.262680697375221 1 1 1 + 29 0.338650735835001 0.657756178745514 0.518250695479351 1 1 1 + 29 0.498070344963614 0.837412589543643 0.497432355373275 1 1 1 + 29 0.494427127749609 0.660899093035828 0.765612251799656 1 1 1 + 29 0.344260599830935 0.834197396316505 0.759532877327688 1 1 1 + 29 0.661225614563956 0.002032986019402 -0.014798404331130 1 1 1 + 29 0.835331531474924 0.160877371758364 0.004842298650870 1 1 1 + 29 0.824556758901073 0.005900880392993 0.236285533751157 1 1 1 + 29 0.655799521280409 0.165763185938400 0.243940954144098 1 1 1 + 29 0.673799917816032 0.005951665293748 0.492584133948846 1 1 1 + 29 0.828076415139146 0.170987878023741 0.501874214092629 1 1 1 + 29 0.823958128378312 -0.007267976336300 0.743351543214800 1 1 1 + 29 0.672654601847057 0.177178341571787 0.757195413492711 1 1 1 + 29 0.675870854230189 0.330177180351645 -0.001123823247832 1 1 1 + 29 0.844091537938168 0.498994130652185 0.012893876428123 1 1 1 + 29 0.822108651152947 0.325714248256915 0.248991651704003 1 1 1 + 29 0.660547155085596 0.505647557190357 0.239988073207266 1 1 1 + 29 0.661441936945765 0.342388924482025 0.512462497610513 1 1 1 + 29 0.836894058605429 0.497298354986293 0.486502099911964 1 1 1 + 29 0.836367661668580 0.340085610697093 0.755065267288691 1 1 1 + 29 0.666209185958348 0.508328010569299 0.739791267021226 1 1 1 + 29 0.673996399388964 0.665440535611667 -0.009857401666059 1 1 1 + 29 0.832987794082109 0.838762860444600 0.012980555645695 1 1 1 + 29 0.829936631657719 0.673485216555210 0.244041157059736 1 1 1 + 29 0.662786843556575 0.838872038548810 0.261554471517837 1 1 1 + 29 0.673382813227240 0.661226657865049 0.495658577894307 1 1 1 + 29 0.837300767613777 0.823931691873150 0.497788375951809 1 1 1 + 29 0.831958298664958 0.671858860779634 0.760981215352810 1 1 1 + 29 0.666037983530021 0.835497424157043 0.757213771200983 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.265157162242463 -0.046974298660948 0.401253275209159 + 29 -0.381422995360677 0.862782311701561 -0.349109857210348 + 29 -0.495906192640679 -0.379475628481845 -0.076834699062790 + 29 0.618794228512543 -0.254051301410816 0.448852910000657 + 29 -0.367217199096128 0.013646218372897 -0.496121456793179 + 29 -0.372036810100817 -0.157275542774394 -0.380709533754981 + 29 0.273510116418059 -0.285402330895636 -0.649985967999934 + 29 0.481436372861882 0.216805435779487 -0.534530404618650 + 29 0.005027098103255 -0.512480663257993 0.058067930343548 + 29 -0.637129066266451 -0.427195544104280 0.532968952537912 + 29 0.569774799087105 0.010954580232929 0.508333795714986 + 29 0.216994079834808 0.389233177718550 0.033591587518273 + 29 0.152921353498709 0.164863686441843 0.400221777882697 + 29 -0.465896600519622 -0.319699517429862 0.359705348871847 + 29 0.669957924109541 0.403149386880039 -0.401776470097476 + 29 -0.617760813226482 -0.591998492007146 -0.106175373125533 + 29 -0.041507990003160 0.503773133918773 -0.417281267308866 + 29 -0.367942808720388 -0.468428525470685 -0.182625312976155 + 29 0.241349684385290 -0.074746216740899 0.420222659738042 + 29 -0.493654849423777 -0.038009927907509 0.350481911103556 + 29 -0.215573198497538 -0.232951245570201 0.147470391950290 + 29 0.503120644996951 0.153340299728936 -0.497972160205119 + 29 -0.739998685368367 -0.208113591628706 0.228142348029509 + 29 -0.258435236008888 0.486942852590016 -0.636553976812967 + 29 0.407776948645757 0.644008542258464 0.283888317140269 + 29 0.486744480724076 -0.489843119273017 -0.650241614766601 + 29 0.508886833507902 -0.675592822786484 -0.613681982393444 + 29 -0.538045373928261 0.236267865291007 0.430971245882963 + 29 0.152915427867789 0.197310277634930 0.017446825731944 + 29 0.529829745396715 0.213093947878761 -0.453601421835478 + 29 0.400583877415656 -0.618483097879547 -0.533561598467238 + 29 0.182735903572473 -0.567688300933139 0.251547835892717 + 29 -0.360208057338353 -0.570559618011485 0.454780972025709 + 29 0.147630273639660 -0.554956235385529 0.359940039726202 + 29 0.336426214869434 0.032048683483872 -0.775843062510279 + 29 -0.015967692681237 0.230496923194752 0.366538058814587 + 29 0.184869581727262 0.614575933914443 -0.460040782912714 + 29 -0.549761134589851 -0.784595906995287 0.301643128702076 + 29 0.373437684657608 0.358093720764075 0.128791575359072 + 29 0.480000189953983 -0.231354500701777 0.124628541088690 + 29 0.605838637772292 0.485213668899893 0.460371129928973 + 29 0.207618832410306 0.029247385246210 0.519894148164713 + 29 -0.373222982361552 0.086449975947654 0.101880938368625 + 29 0.001948403293204 0.289053407834505 0.677257572659451 + 29 0.491625611961197 -0.470471265742771 0.059070697090699 + 29 -0.394587431872878 0.577288239515440 -0.306282909984900 + 29 -0.619148824205201 -0.363543963620776 0.301940938324612 + 29 0.545307937998151 -0.020906307422140 0.036587741475456 + 29 -0.491736845504311 0.187937376788795 -0.536260705780367 + 29 -0.040014318879481 -0.216051548663803 0.571373796810438 + 29 -0.390550707501441 0.197230257424473 -0.688303106898616 + 29 -0.792923512748844 -0.038415770922562 0.102039979940961 + 29 0.390648514084406 0.325728906045922 -0.250102446137002 + 29 -0.190865434576470 -0.122247542776044 0.089934339836830 + 29 -0.704041074293939 -0.663757274107981 -0.234517404977653 + 29 0.055806768789735 0.626652852085673 0.689807335162745 + 29 0.389450400911559 -0.635820497198559 0.056318519022457 + 29 0.583716642929025 -0.060249188171081 0.086972202936755 + 29 -0.632560673813072 -0.365895291987292 -0.373402534873277 + 29 -0.591744756620073 0.405620843025072 -0.535451519591845 + 29 -0.504676074131057 0.325676228261252 0.684426285983340 + 29 0.379388331729703 -0.074032577980617 -0.279912883047720 + 29 0.323605528549984 0.531459149862583 0.183993251515414 + 29 -0.292410384681980 0.460890829356320 -0.717433968165377 + 29 0.612895169698249 -0.066839116395280 -0.643773770968765 + 29 0.240263433988822 0.028252158074326 0.640767419552953 + 29 -0.153316108714622 0.659773507093707 -0.169323648970479 + 29 -0.500954593684587 0.581863506237871 0.381416869215285 + 29 0.610999439394815 -0.424985099949464 -0.231026668792201 + 29 0.751709508909065 -0.569725476649251 -0.146510581510241 + 29 -0.350300178208700 0.270892511484758 0.474625798077568 + 29 0.115959502934297 0.746878051286396 0.658778226483643 + Velocity (bohr/fs) + 29 0.000371105229690 -0.000198340273765 -0.004589968854153 + 29 -0.009179023424030 0.000573440756724 -0.005783287358072 + 29 -0.002377565588554 -0.009733419076104 -0.005517674737560 + 29 0.003440658058198 0.004858840066892 0.003307501084629 + 29 -0.015405963560864 -0.003176218909004 -0.005759320439546 + 29 0.001298698674189 -0.007618092876610 0.003175021362021 + 29 0.003509899735995 -0.005772495168383 -0.003477359557731 + 29 0.000135056454815 -0.006760974782301 -0.006018143025276 + 29 -0.001656420503333 -0.013021562221971 0.010216019619902 + 29 -0.009702116409676 -0.009795746145393 0.008688173707653 + 29 -0.003209158271110 0.001573123977086 0.016787977029504 + 29 0.002702691256920 0.005930075945615 0.006945923834063 + 29 -0.000582638852736 -0.001322473275062 -0.002506061365068 + 29 -0.001543386844702 0.002545377577646 0.015167085221379 + 29 0.015052442664162 -0.001656173930759 -0.004537623303272 + 29 -0.004210705366345 -0.004684753675815 0.008251920161377 + 29 -0.004679360301405 0.007059288270528 -0.000374110116006 + 29 -0.000768803013719 -0.001349116907926 -0.000724925602541 + 29 0.005524061355314 0.002118567763555 0.012006758343583 + 29 0.000618505741583 -0.007245563298449 0.007228488199487 + 29 0.000506074486884 -0.005202253305863 0.010626287643529 + 29 0.008538247018101 -0.004673277925345 0.004723233720390 + 29 -0.005381167969463 -0.010682247664065 0.008469145906221 + 29 0.000752610226780 0.013365702490743 -0.010351700221391 + 29 0.000007862317310 0.006074166380728 0.008594099614395 + 29 0.001623548907843 -0.003081614977463 -0.012150540560535 + 29 0.001932402059699 0.005821741688937 -0.002880430326826 + 29 -0.002825827609459 -0.005280765921554 0.011007007715378 + 29 0.009193339660284 0.009801004419160 -0.004361444862846 + 29 0.005406917388908 0.005640487418945 -0.001711131443280 + 29 0.009228419921947 -0.001976103068371 -0.013799879491528 + 29 0.008507016034062 -0.004260897341649 -0.005833670607455 + 29 -0.000999040411046 -0.010233260083067 0.006988684044744 + 29 0.000480463904387 -0.004027807277500 0.007469979156166 + 29 0.002605675734487 -0.003972316799435 -0.011560801830522 + 29 -0.000729549061122 0.002042174547466 0.002169761821702 + 29 0.010315695357810 -0.000936139412169 0.002467984358753 + 29 -0.002358639860095 -0.002632152389968 -0.000131444355398 + 29 -0.000872873081245 0.000194482627338 0.015490325415012 + 29 -0.003013530514782 -0.004159243640204 0.024384771385418 + 29 0.000343763819291 0.005598259546283 0.013681952060077 + 29 0.004149524660774 -0.003632447233284 0.005155142809143 + 29 0.001259352800392 -0.000970626956248 0.012480389660228 + 29 -0.001905317383672 0.006893115028992 0.003613203163954 + 29 0.001805179206428 -0.008244312588120 0.017152074549621 + 29 0.003812671530577 -0.001122994470198 0.003473584027173 + 29 0.000095956748759 -0.001805436536945 0.010568481510222 + 29 0.010238241061136 -0.000473989589313 0.009930153728301 + 29 -0.000773001970025 0.001295163793923 -0.007623709704622 + 29 0.004887553246085 -0.008308357950122 -0.002354844082812 + 29 -0.012127855718946 0.005365033669780 -0.005995545903159 + 29 -0.008547395415205 -0.002501386138931 -0.004412532597650 + 29 0.007675145639387 0.005174518469188 -0.004915350102238 + 29 -0.007886279411482 0.009094387313015 0.001474909550475 + 29 -0.004604994959859 -0.002388358469309 -0.003689144549159 + 29 0.010793078957338 0.009486268798562 -0.001254098725306 + 29 0.008855155983006 0.003575623210289 -0.004440570447242 + 29 0.008766083872246 0.001166116173625 0.011009444890865 + 29 -0.008331248972815 -0.006251854531265 0.006642705448757 + 29 -0.003306524501082 0.004794864311938 -0.004247232017402 + 29 0.001192002330000 0.009343984751887 0.003287758303723 + 29 0.000811063706801 -0.004050148236520 -0.012626740527882 + 29 -0.002602611310417 0.002363576298160 0.003328026495490 + 29 0.003933742129069 0.008078076849444 -0.000907726550716 + 29 0.003710685188591 -0.001054216487197 -0.002878372316136 + 29 -0.003495542473308 0.008424687986067 0.006941284961845 + 29 -0.003855699251820 0.002566328945734 -0.005542973055037 + 29 0.002629520220490 0.000843826092523 0.007892604581708 + 29 0.000871531726449 -0.002159425814339 -0.002110094576037 + 29 -0.003230323736261 -0.005717108469745 -0.001711652544051 + 29 0.001103626282224 0.003464396339066 0.006413428074764 + 29 -0.003411638288072 -0.005912792502613 -0.001145158530443 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661430488E+03 -0.1678708459E+04 0.1899812480E+02 + 29 0.1662067493E+03 -0.1678625182E+04 0.1899961235E+02 + 29 0.1661732933E+03 -0.1678526127E+04 0.1900004825E+02 + 29 0.1661949042E+03 -0.1678365549E+04 0.1900174550E+02 + 29 0.1662147840E+03 -0.1678361214E+04 0.1900039254E+02 + 29 0.1662353325E+03 -0.1678195290E+04 0.1900277880E+02 + 29 0.1661566245E+03 -0.1678664196E+04 0.1900146380E+02 + 29 0.1661655028E+03 -0.1678882317E+04 0.1899548396E+02 + 29 0.1662092092E+03 -0.1678540406E+04 0.1899921372E+02 + 29 0.1661627179E+03 -0.1678999656E+04 0.1899504674E+02 + 29 0.1662143783E+03 -0.1678249714E+04 0.1900218906E+02 + 29 0.1662109841E+03 -0.1678532318E+04 0.1900041693E+02 + 29 0.1661774406E+03 -0.1678344999E+04 0.1900071202E+02 + 29 0.1662155348E+03 -0.1678212957E+04 0.1900190367E+02 + 29 0.1662071873E+03 -0.1678610343E+04 0.1899827962E+02 + 29 0.1662410000E+03 -0.1678312619E+04 0.1900246786E+02 + 29 0.1662250984E+03 -0.1678457276E+04 0.1900085713E+02 + 29 0.1661282986E+03 -0.1678656435E+04 0.1900162689E+02 + 29 0.1661640523E+03 -0.1678705459E+04 0.1899749750E+02 + 29 0.1662153572E+03 -0.1678434611E+04 0.1899853156E+02 + 29 0.1661951859E+03 -0.1678408272E+04 0.1899956502E+02 + 29 0.1662068193E+03 -0.1678718839E+04 0.1899702973E+02 + 29 0.1661614013E+03 -0.1678863366E+04 0.1899831491E+02 + 29 0.1661684045E+03 -0.1678450463E+04 0.1900076462E+02 + 29 0.1661551548E+03 -0.1679004065E+04 0.1899408530E+02 + 29 0.1662388156E+03 -0.1678161224E+04 0.1900276314E+02 + 29 0.1662440922E+03 -0.1678196916E+04 0.1900114843E+02 + 29 0.1662082462E+03 -0.1678628850E+04 0.1899803026E+02 + 29 0.1662105607E+03 -0.1678096751E+04 0.1900446921E+02 + 29 0.1661451760E+03 -0.1678672797E+04 0.1899689627E+02 + 29 0.1662393071E+03 -0.1678278751E+04 0.1900110776E+02 + 29 0.1661403754E+03 -0.1678603161E+04 0.1899988847E+02 + 29 0.1661636199E+03 -0.1678522571E+04 0.1900106335E+02 + 29 0.1662267387E+03 -0.1678264296E+04 0.1900439319E+02 + 29 0.1662003294E+03 -0.1678434222E+04 0.1899850230E+02 + 29 0.1661855241E+03 -0.1678490555E+04 0.1899846023E+02 + 29 0.1662543116E+03 -0.1678505450E+04 0.1899835486E+02 + 29 0.1662783486E+03 -0.1678310421E+04 0.1900194358E+02 + 29 0.1661872554E+03 -0.1678400206E+04 0.1899879968E+02 + 29 0.1661712367E+03 -0.1678461164E+04 0.1900068773E+02 + 29 0.1661784863E+03 -0.1678502835E+04 0.1900187514E+02 + 29 0.1662029443E+03 -0.1678379338E+04 0.1899942855E+02 + 29 0.1661816113E+03 -0.1678490087E+04 0.1899856616E+02 + 29 0.1662336977E+03 -0.1678303799E+04 0.1900198525E+02 + 29 0.1661825844E+03 -0.1678537927E+04 0.1899842326E+02 + 29 0.1662114825E+03 -0.1678383319E+04 0.1900069266E+02 + 29 0.1661810126E+03 -0.1678446003E+04 0.1900076010E+02 + 29 0.1661466451E+03 -0.1678772225E+04 0.1899697752E+02 + 29 0.1662566588E+03 -0.1678053724E+04 0.1900251165E+02 + 29 0.1662073842E+03 -0.1678437656E+04 0.1899932401E+02 + 29 0.1662441225E+03 -0.1678375224E+04 0.1899872337E+02 + 29 0.1662536810E+03 -0.1678161791E+04 0.1900285950E+02 + 29 0.1662135957E+03 -0.1678308018E+04 0.1899992106E+02 + 29 0.1661359776E+03 -0.1678555380E+04 0.1899928964E+02 + 29 0.1661692460E+03 -0.1678452732E+04 0.1900007032E+02 + 29 0.1662212810E+03 -0.1678196106E+04 0.1900236949E+02 + 29 0.1662351862E+03 -0.1678189692E+04 0.1900140349E+02 + 29 0.1661470078E+03 -0.1678498453E+04 0.1899937944E+02 + 29 0.1661722776E+03 -0.1678705737E+04 0.1899820936E+02 + 29 0.1661535967E+03 -0.1678469168E+04 0.1900151920E+02 + 29 0.1661994358E+03 -0.1678424953E+04 0.1899944051E+02 + 29 0.1661623970E+03 -0.1678563680E+04 0.1899780885E+02 + 29 0.1662000998E+03 -0.1678291870E+04 0.1900336905E+02 + 29 0.1662099199E+03 -0.1678575470E+04 0.1899817123E+02 + 29 0.1662013207E+03 -0.1678449273E+04 0.1899996234E+02 + 29 0.1662159070E+03 -0.1678375052E+04 0.1899914207E+02 + 29 0.1662089067E+03 -0.1678117938E+04 0.1900410742E+02 + 29 0.1661961946E+03 -0.1678416157E+04 0.1899957825E+02 + 29 0.1661573864E+03 -0.1678676444E+04 0.1899794434E+02 + 29 0.1662305632E+03 -0.1678187041E+04 0.1900357140E+02 + 29 0.1662204333E+03 -0.1678531026E+04 0.1899842818E+02 + 29 0.1661900450E+03 -0.1678467372E+04 0.1899948617E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4400000000E+02, Etot,Ep,Ek (eV) = -0.3576714455E+06 -0.3576795814E+06 0.8135870983E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4400000000E+02 0.87419E+03 0.30000E+03 0.32794E+03 0.10000E+03 0.14429E+05 + TOTAL MOMENTUM + 0.23160E+01 -0.21713E+01 0.98474E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5055769114E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.728035E+03 -0.152445E+01 0.762481E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.152443E+01 0.727796E+03 -0.343630E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.763065E-01 -0.343618E+00 0.729195E+03 + Pressure Internal(Hartree/bohr^3) + -0.4638235135E-02 0.9712025834E-05 -0.4859544091E-06 + 0.9712025834E-05 -0.4636713693E-02 0.2189194311E-05 + -0.4859544091E-06 0.2189194311E-05 -0.4645623577E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997853734267014 0.998696477665734 0.002575294422906 1 1 1 + 29 0.159316433614997 0.173472392492561 0.989090025651158 1 1 1 + 29 0.159249194991484 0.991083470554953 0.246155788612759 1 1 1 + 29 0.006964591271763 0.165125932743271 0.260216587036434 1 1 1 + 29 0.986238233266237 0.000073538948100 0.484503560988048 1 1 1 + 29 0.163219373691069 0.158817682024874 0.498730371804658 1 1 1 + 29 0.173401929079381 0.993979522037693 0.738707054147277 1 1 1 + 29 0.003542533277857 0.164546235836512 0.736194511636133 1 1 1 + 29 0.996911781652785 0.321579881615072 0.010056744047587 1 1 1 + 29 0.154523803781227 0.488740521314869 0.016247343455820 1 1 1 + 29 0.171376993026123 0.334657205326377 0.273524098155359 1 1 1 + 29 0.004852875270804 0.508383663176898 0.258627756167896 1 1 1 + 29 0.000844733394521 0.334070276530105 0.506451143296534 1 1 1 + 29 0.162669789693348 0.498344082204738 0.519235638222699 1 1 1 + 29 0.181261438278230 0.333705129851731 0.740935591171333 1 1 1 + 29 0.991743052114201 0.490674657107096 0.756860666259446 1 1 1 + 29 0.996382914974731 0.676565493505392 0.994657604229713 1 1 1 + 29 0.162578645930978 0.827971505071828 0.995952892908894 1 1 1 + 29 0.172507236592594 0.666897513390597 0.268594223992096 1 1 1 + 29 0.996473243382532 0.828185743732835 0.261117735333712 1 1 1 + 29 0.997566562186064 0.661625420129559 0.513708015577318 1 1 1 + 29 0.178006231156384 0.832116832450070 0.500655478682800 1 1 1 + 29 0.156649765157168 0.658250864051297 0.764310676678641 1 1 1 + 29 0.998561600025375 0.844395383570882 0.733183389812179 1 1 1 + 29 0.336369754307884 0.009991689950855 0.011164696680229 1 1 1 + 29 0.506397650359060 0.160013377839005 0.979028461938660 1 1 1 + 29 0.506146485529399 0.996818615422404 0.240009095978380 1 1 1 + 29 0.325987796667352 0.166822330439941 0.265269332597515 1 1 1 + 29 0.340470575280347 0.005364539640837 0.497476244440266 1 1 1 + 29 0.509514050321057 0.173376764712487 0.494112465308016 1 1 1 + 29 0.510339984819778 0.994844132871912 0.729848909373576 1 1 1 + 29 0.339755110136377 0.158425650274219 0.748650203220766 1 1 1 + 29 0.327754371929403 0.320395147611156 0.014964971224103 1 1 1 + 29 0.501398276686490 0.494647161957096 0.012180136672828 1 1 1 + 29 0.504886625495971 0.330390982816675 0.230460354763243 1 1 1 + 29 0.331932272573225 0.502368269702245 0.257704162584814 1 1 1 + 29 0.342115537520474 0.338568730076226 0.496618121372325 1 1 1 + 29 0.494026641913899 0.491395307919862 0.507458511921641 1 1 1 + 29 0.503652579883177 0.337894662361869 0.764098997993605 1 1 1 + 29 0.336509570555322 0.495962205063771 0.776422118045367 1 1 1 + 29 0.339209724588192 0.674438710300092 0.020380910515774 1 1 1 + 29 0.505380558876667 0.831504243775413 0.014205104467820 1 1 1 + 29 0.496374217233890 0.667638925873387 0.264326892182016 1 1 1 + 29 0.334296284906128 0.839971759122858 0.262934041270525 1 1 1 + 29 0.338734046285413 0.657363294636675 0.519486413827488 1 1 1 + 29 0.498256316345546 0.837354591043769 0.497685945075356 1 1 1 + 29 0.494436065552361 0.660814875166606 0.766370872799162 1 1 1 + 29 0.344748777120355 0.834174765338182 0.760248268554685 1 1 1 + 29 0.661191905089818 0.002093910429147 0.984657692759770 1 1 1 + 29 0.835566677366818 0.160479632094817 0.004666570027881 1 1 1 + 29 0.823976696687146 0.006157313208536 0.235860584149674 1 1 1 + 29 0.655394326185773 0.165643252895218 0.243621825071471 1 1 1 + 29 0.674166009014579 0.006198045133206 0.492232452554466 1 1 1 + 29 0.827698782014696 0.171425753590211 0.501979584238187 1 1 1 + 29 0.823741760096291 0.992621892023877 0.743088084495212 1 1 1 + 29 0.673172861996914 0.177629815169574 0.757097786176305 1 1 1 + 29 0.676293657965834 0.330353446395656 0.998555505947437 1 1 1 + 29 0.844508703846007 0.499050588176897 0.013686535828478 1 1 1 + 29 0.821712722111146 0.325416378846808 0.249474378198051 1 1 1 + 29 0.660392398702292 0.505875134849453 0.239687541478750 1 1 1 + 29 0.661502744121960 0.342835664036693 0.512692307992577 1 1 1 + 29 0.836930382204215 0.497104246693631 0.485594886778833 1 1 1 + 29 0.836240334498380 0.340195475973968 0.755303225887095 1 1 1 + 29 0.666400261233463 0.508712973342828 0.739733357542659 1 1 1 + 29 0.674170429489808 0.665390343420934 0.989941870747433 1 1 1 + 29 0.832818140444164 0.839167502595785 0.013474173280474 1 1 1 + 29 0.829752421452675 0.673603928219521 0.243643389276361 1 1 1 + 29 0.662916703147228 0.838908521584053 0.262119379727258 1 1 1 + 29 0.673420424021673 0.661125858770390 0.495508901979711 1 1 1 + 29 0.837140284726162 0.823660943521247 0.497666534194768 1 1 1 + 29 0.832013780221428 0.672023445691047 0.761438526103043 1 1 1 + 29 0.665873230473884 0.835208071797699 0.757124321649326 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002146265732987 -0.001303522334266 0.002575294422907 1 1 1 + 29 0.159316433614997 0.173472392492561 -0.010909974348842 1 1 1 + 29 0.159249194991483 -0.008916529445047 0.246155788612759 1 1 1 + 29 0.006964591271763 0.165125932743271 0.260216587036434 1 1 1 + 29 -0.013761766733764 0.000073538948100 0.484503560988048 1 1 1 + 29 0.163219373691069 0.158817682024873 0.498730371804658 1 1 1 + 29 0.173401929079381 -0.006020477962307 0.738707054147278 1 1 1 + 29 0.003542533277857 0.164546235836512 0.736194511636134 1 1 1 + 29 -0.003088218347214 0.321579881615072 0.010056744047587 1 1 1 + 29 0.154523803781227 0.488740521314868 0.016247343455820 1 1 1 + 29 0.171376993026123 0.334657205326377 0.273524098155359 1 1 1 + 29 0.004852875270804 0.508383663176899 0.258627756167896 1 1 1 + 29 0.000844733394522 0.334070276530105 0.506451143296533 1 1 1 + 29 0.162669789693348 0.498344082204738 0.519235638222699 1 1 1 + 29 0.181261438278231 0.333705129851732 0.740935591171333 1 1 1 + 29 -0.008256947885799 0.490674657107096 0.756860666259446 1 1 1 + 29 -0.003617085025269 0.676565493505392 -0.005342395770286 1 1 1 + 29 0.162578645930979 0.827971505071828 -0.004047107091106 1 1 1 + 29 0.172507236592594 0.666897513390597 0.268594223992096 1 1 1 + 29 -0.003526756617469 0.828185743732836 0.261117735333712 1 1 1 + 29 -0.002433437813935 0.661625420129560 0.513708015577318 1 1 1 + 29 0.178006231156384 0.832116832450071 0.500655478682799 1 1 1 + 29 0.156649765157167 0.658250864051297 0.764310676678641 1 1 1 + 29 -0.001438399974625 0.844395383570882 0.733183389812179 1 1 1 + 29 0.336369754307884 0.009991689950854 0.011164696680229 1 1 1 + 29 0.506397650359060 0.160013377839004 -0.020971538061340 1 1 1 + 29 0.506146485529399 -0.003181384577596 0.240009095978381 1 1 1 + 29 0.325987796667352 0.166822330439940 0.265269332597515 1 1 1 + 29 0.340470575280347 0.005364539640838 0.497476244440265 1 1 1 + 29 0.509514050321056 0.173376764712487 0.494112465308017 1 1 1 + 29 0.510339984819778 -0.005155867128089 0.729848909373576 1 1 1 + 29 0.339755110136377 0.158425650274220 0.748650203220768 1 1 1 + 29 0.327754371929404 0.320395147611155 0.014964971224103 1 1 1 + 29 0.501398276686491 0.494647161957096 0.012180136672828 1 1 1 + 29 0.504886625495972 0.330390982816675 0.230460354763243 1 1 1 + 29 0.331932272573225 0.502368269702245 0.257704162584813 1 1 1 + 29 0.342115537520473 0.338568730076226 0.496618121372325 1 1 1 + 29 0.494026641913900 0.491395307919862 0.507458511921641 1 1 1 + 29 0.503652579883177 0.337894662361869 0.764098997993605 1 1 1 + 29 0.336509570555322 0.495962205063771 0.776422118045366 1 1 1 + 29 0.339209724588192 0.674438710300092 0.020380910515774 1 1 1 + 29 0.505380558876666 0.831504243775412 0.014205104467820 1 1 1 + 29 0.496374217233891 0.667638925873387 0.264326892182016 1 1 1 + 29 0.334296284906127 0.839971759122859 0.262934041270525 1 1 1 + 29 0.338734046285413 0.657363294636674 0.519486413827489 1 1 1 + 29 0.498256316345546 0.837354591043769 0.497685945075356 1 1 1 + 29 0.494436065552361 0.660814875166607 0.766370872799161 1 1 1 + 29 0.344748777120355 0.834174765338183 0.760248268554685 1 1 1 + 29 0.661191905089817 0.002093910429147 -0.015342307240230 1 1 1 + 29 0.835566677366818 0.160479632094816 0.004666570027881 1 1 1 + 29 0.823976696687146 0.006157313208536 0.235860584149674 1 1 1 + 29 0.655394326185773 0.165643252895218 0.243621825071470 1 1 1 + 29 0.674166009014580 0.006198045133207 0.492232452554467 1 1 1 + 29 0.827698782014696 0.171425753590211 0.501979584238187 1 1 1 + 29 0.823741760096291 -0.007378107976122 0.743088084495212 1 1 1 + 29 0.673172861996914 0.177629815169575 0.757097786176304 1 1 1 + 29 0.676293657965834 0.330353446395655 -0.001444494052563 1 1 1 + 29 0.844508703846007 0.499050588176897 0.013686535828478 1 1 1 + 29 0.821712722111146 0.325416378846808 0.249474378198052 1 1 1 + 29 0.660392398702293 0.505875134849452 0.239687541478751 1 1 1 + 29 0.661502744121960 0.342835664036693 0.512692307992578 1 1 1 + 29 0.836930382204215 0.497104246693630 0.485594886778834 1 1 1 + 29 0.836240334498380 0.340195475973969 0.755303225887096 1 1 1 + 29 0.666400261233463 0.508712973342827 0.739733357542659 1 1 1 + 29 0.674170429489807 0.665390343420934 -0.010058129252567 1 1 1 + 29 0.832818140444164 0.839167502595784 0.013474173280473 1 1 1 + 29 0.829752421452674 0.673603928219521 0.243643389276361 1 1 1 + 29 0.662916703147227 0.838908521584053 0.262119379727258 1 1 1 + 29 0.673420424021673 0.661125858770390 0.495508901979711 1 1 1 + 29 0.837140284726162 0.823660943521247 0.497666534194767 1 1 1 + 29 0.832013780221428 0.672023445691047 0.761438526103044 1 1 1 + 29 0.665873230473883 0.835208071797698 0.757124321649326 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.265953018257975 -0.035718358130633 0.376270529179994 + 29 -0.422407809326519 0.876377418309340 -0.351572206901369 + 29 -0.473764550600296 -0.411085322206636 -0.115276995774673 + 29 0.629318684773029 -0.202511283326449 0.439945465180145 + 29 -0.392320566477423 -0.026929683818059 -0.477378072323648 + 29 -0.351926293546218 -0.150957804005429 -0.379289065448316 + 29 0.248556397361201 -0.299201215752618 -0.659155736622602 + 29 0.494206737246151 0.197899992309418 -0.537863055777112 + 29 0.032135283982400 -0.560900001991509 0.087899632768871 + 29 -0.652278564900185 -0.432663466900946 0.546060485550808 + 29 0.529650730822571 0.016050838171613 0.548784937269090 + 29 0.203074608149450 0.387182195424807 0.036474886568520 + 29 0.157551605616283 0.157668321349991 0.360964393436348 + 29 -0.476478540208752 -0.300308322660108 0.401661538044177 + 29 0.708526236252594 0.424694037857499 -0.409068518168468 + 29 -0.620117393717970 -0.582344078247238 -0.082235332346294 + 29 -0.054333810216328 0.505535652905528 -0.419731104055774 + 29 -0.365381026082542 -0.461450206738729 -0.174364694636419 + 29 0.247918461085435 -0.063634491221755 0.431738782798659 + 29 -0.494782865221106 -0.045803593312088 0.368874362454819 + 29 -0.196838280912727 -0.255415220834803 0.166825956530145 + 29 0.502377275563484 0.132996770694748 -0.507918532941245 + 29 -0.752391241575364 -0.238781113764483 0.215947714941928 + 29 -0.261419660228818 0.536499498860372 -0.664347187504929 + 29 0.411246612810981 0.648530546929278 0.312030125489599 + 29 0.473015050334777 -0.479817650873205 -0.671748303266296 + 29 0.504428189443421 -0.642300185781501 -0.618759752114704 + 29 -0.535505075996389 0.200393706016771 0.466852121613136 + 29 0.177578845407304 0.252988959849016 -0.004429934671306 + 29 0.519547394464656 0.209715348657171 -0.464612104112413 + 29 0.411656496395522 -0.644314642694164 -0.569341752933298 + 29 0.209597144238566 -0.569320365368543 0.230258657533612 + 29 -0.332734495391856 -0.571985242158630 0.447504879503940 + 29 0.153840503456004 -0.589585039770989 0.373613752000806 + 29 0.331809737926384 0.032616923113647 -0.810547771074262 + 29 -0.007065199848952 0.246284289764530 0.356960630457383 + 29 0.204938407278460 0.606243122991409 -0.444234469768446 + 29 -0.561011249554109 -0.786530329371987 0.267007815340002 + 29 0.359712046491883 0.339701328405231 0.188989563836834 + 29 0.464192349850213 -0.255114696988626 0.169254926881274 + 29 0.597707400001133 0.496918336017618 0.478498833187393 + 29 0.200808999186006 0.016854806013631 0.501920510408388 + 29 -0.353953399300710 0.075477996344050 0.124175317640181 + 29 -0.031528263736425 0.298636830292392 0.675308276732764 + 29 0.490919897455562 -0.485356494838509 0.072857095072601 + 29 -0.372994737337492 0.580269004527238 -0.283014513168680 + 29 -0.613022935690981 -0.345076253066520 0.309247414532436 + 29 0.565054619838611 -0.036623721473607 0.054075072740545 + 29 -0.481888642959824 0.197371155014258 -0.544551223197110 + 29 -0.022765960894345 -0.249866362529518 0.571636691128126 + 29 -0.440760494701553 0.195667021029939 -0.705758956604841 + 29 -0.820517855954957 -0.057034304294714 0.118960017757525 + 29 0.423012558214091 0.338881328527064 -0.264708150721698 + 29 -0.224351676205616 -0.094538165716044 0.097052786159146 + 29 -0.702626309102237 -0.666574029952160 -0.240885004095737 + 29 0.088440923947750 0.655803748523331 0.683522862074898 + 29 0.397541154701058 -0.628514591629602 0.026451761550159 + 29 0.589990435401709 -0.041579245980437 0.101644598538666 + 29 -0.642159367496507 -0.371779428847695 -0.332859224839456 + 29 -0.609004000835735 0.426283721158884 -0.549656560940247 + 29 -0.475697618243808 0.337954111380666 0.682112535426758 + 29 0.382142042957744 -0.092502098445217 -0.327323706200571 + 29 0.285748350203239 0.518852689989910 0.195114985330063 + 29 -0.279049998345393 0.487985682912228 -0.718557116612036 + 29 0.622444769970619 -0.070473763447556 -0.662801372537173 + 29 0.234660465048004 0.055791379573144 0.667717331028752 + 29 -0.165218784374475 0.667761589926908 -0.191970576315661 + 29 -0.471865426264348 0.580507119671951 0.404077654590114 + 29 0.602379578451610 -0.421651975039718 -0.244427904252139 + 29 0.748217486888042 -0.568583494363817 -0.162948628151745 + 29 -0.357218345307238 0.267275123713045 0.494738002780667 + 29 0.101603000737526 0.742421545685830 0.654134077321367 + Velocity (bohr/fs) + 29 0.000436420878472 -0.000181361364161 -0.004578000124090 + 29 -0.008821195566914 0.000312005372555 -0.005530342443472 + 29 -0.002177090612217 -0.009362730079111 -0.005343783067521 + 29 0.003172503600897 0.004794288762056 0.003093750166187 + 29 -0.014888851616853 -0.003089893231595 -0.005468393626417 + 29 0.001366652230135 -0.007371920148199 0.003198190669570 + 29 0.003342680995999 -0.005536268858143 -0.003199590301562 + 29 -0.000006642935237 -0.006639926755720 -0.005706335878236 + 29 -0.001617642255972 -0.012523417223439 0.009923746266417 + 29 -0.009261644630442 -0.009413590479854 0.008304439774959 + 29 -0.003279468096841 0.001527476940200 0.016191997311653 + 29 0.002571372022253 0.005662507854145 0.006751335973539 + 29 -0.000611097866210 -0.001332969538303 -0.002547184248739 + 29 -0.001368953835721 0.002565470452892 0.014656065350266 + 29 0.014457113769218 -0.001729328324453 -0.004302202254568 + 29 -0.003923526648964 -0.004393965443798 0.008059199251572 + 29 -0.004541384316570 0.006728730511589 -0.000245679157673 + 29 -0.000644556248917 -0.001181617852378 -0.000655117915771 + 29 0.005307935442090 0.002081830643408 0.011566937017597 + 29 0.000741981527356 -0.007041063015847 0.006934476644779 + 29 0.000550999163357 -0.004994810859123 0.010299278556371 + 29 0.008168908016165 -0.004589563575880 0.004740048741914 + 29 -0.005026842661074 -0.010334980615455 0.008181115040761 + 29 0.000806189640978 0.012865477019062 -0.009892331139338 + 29 -0.000108284870950 0.005729706698049 0.008281254334245 + 29 0.001444523776264 -0.002862423032733 -0.011640360921370 + 29 0.001737584397752 0.005853516934753 -0.002629388858331 + 29 -0.002598729952441 -0.005202179863536 0.010587274446230 + 29 0.008902135070410 0.009476684824368 -0.004247330875522 + 29 0.005114618851838 0.005430673801679 -0.001535658886752 + 29 0.008868088343192 -0.001744807624587 -0.013276862442009 + 29 0.008225304870074 -0.003986662927925 -0.005746775174367 + 29 -0.000874388618964 -0.009799456311607 0.006675153220370 + 29 0.000425014769033 -0.003758703679234 0.007167537391682 + 29 0.002441806123199 -0.003875859674226 -0.011028873740322 + 29 -0.000706892270794 0.001920388271057 0.002009658938911 + 29 0.009986254740135 -0.001084065455728 0.002530374783600 + 29 -0.002138694194868 -0.002339768811429 -0.000208445947453 + 29 -0.000953448380139 0.000090534503580 0.015033504110800 + 29 -0.003067067197895 -0.003979799994196 0.023694858604271 + 29 0.000164254426581 0.005310392834181 0.013185290318425 + 29 0.003981386677804 -0.003542398359730 0.004873439788048 + 29 0.001328807295542 -0.000967743112950 0.012116577002905 + 29 -0.001850473976916 0.006626658145122 0.003325675296348 + 29 0.001618099612156 -0.007889819482123 0.016677381508042 + 29 0.003819961301037 -0.001256997521983 0.003464651655250 + 29 0.000267827562387 -0.001657126022202 0.010200982290154 + 29 0.009808860477583 -0.000453243997155 0.009653309367602 + 29 -0.000614627294097 0.001206186658158 -0.007268024079518 + 29 0.004766496084330 -0.008021512037700 -0.002454037076855 + 29 -0.011687737985073 0.005166777712816 -0.005638805240286 + 29 -0.008091754806271 -0.002421370844616 -0.004326501726186 + 29 0.007355909455577 0.004942864940538 -0.004711792137192 + 29 -0.007617832223391 0.008883284613291 0.001409227255716 + 29 -0.004283440151843 -0.002136542678459 -0.003523765883346 + 29 0.010485706934491 0.009052519668237 -0.001415160218143 + 29 0.008508322412413 0.003659533956124 -0.004334226817949 + 29 0.008366876321323 0.001149527425097 0.010690039664317 + 29 -0.007929303218427 -0.005981215388569 0.006566073528809 + 29 -0.003048640924979 0.004549622941609 -0.003980707788330 + 29 0.001299089194153 0.009001617405363 0.003006904989172 + 29 0.000681700547164 -0.003918893911028 -0.012205078302371 + 29 -0.002619674389043 0.002152057975562 0.003185879853965 + 29 0.003910050701986 0.007728987405078 -0.000680319105443 + 29 0.003437159687535 -0.001006750766005 -0.002616891493361 + 29 -0.003469835975621 0.008188806058119 0.006571514207402 + 29 -0.003708098064287 0.002310177321008 -0.005344459888744 + 29 0.002697318894102 0.000656850322186 0.007571574032495 + 29 0.000676598781242 -0.001982166686494 -0.001986690321862 + 29 -0.003356764449495 -0.005403974078375 -0.001622339297768 + 29 0.001174438339586 0.003296108166889 0.006105696109505 + 29 -0.003351731336552 -0.005966410730221 -0.001300563839310 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661442028E+03 -0.1678722439E+04 0.1899808678E+02 + 29 0.1662104471E+03 -0.1678650359E+04 0.1899962338E+02 + 29 0.1661730280E+03 -0.1678526748E+04 0.1899995071E+02 + 29 0.1661944437E+03 -0.1678351355E+04 0.1900167593E+02 + 29 0.1662157514E+03 -0.1678394874E+04 0.1900053331E+02 + 29 0.1662383347E+03 -0.1678225152E+04 0.1900310582E+02 + 29 0.1661576227E+03 -0.1678670962E+04 0.1900156330E+02 + 29 0.1661667547E+03 -0.1678878947E+04 0.1899512528E+02 + 29 0.1662150463E+03 -0.1678575803E+04 0.1899935870E+02 + 29 0.1661656781E+03 -0.1679036800E+04 0.1899509837E+02 + 29 0.1662141841E+03 -0.1678279717E+04 0.1900234099E+02 + 29 0.1662156659E+03 -0.1678514041E+04 0.1900039955E+02 + 29 0.1661768663E+03 -0.1678356501E+04 0.1900074759E+02 + 29 0.1662211315E+03 -0.1678255550E+04 0.1900227773E+02 + 29 0.1662107792E+03 -0.1678581784E+04 0.1899792702E+02 + 29 0.1662403657E+03 -0.1678278301E+04 0.1900223743E+02 + 29 0.1662274609E+03 -0.1678440161E+04 0.1900075163E+02 + 29 0.1661287174E+03 -0.1678652739E+04 0.1900167832E+02 + 29 0.1661661354E+03 -0.1678699365E+04 0.1899735818E+02 + 29 0.1662164196E+03 -0.1678444625E+04 0.1899832153E+02 + 29 0.1661965327E+03 -0.1678427920E+04 0.1899957978E+02 + 29 0.1662102340E+03 -0.1678740915E+04 0.1899698808E+02 + 29 0.1661654693E+03 -0.1678865321E+04 0.1899842178E+02 + 29 0.1661714456E+03 -0.1678461807E+04 0.1900071156E+02 + 29 0.1661578023E+03 -0.1679045481E+04 0.1899405710E+02 + 29 0.1662433149E+03 -0.1678192897E+04 0.1900318980E+02 + 29 0.1662436574E+03 -0.1678184475E+04 0.1900097522E+02 + 29 0.1662133610E+03 -0.1678609654E+04 0.1899791521E+02 + 29 0.1662168175E+03 -0.1678132990E+04 0.1900491178E+02 + 29 0.1661467611E+03 -0.1678666415E+04 0.1899677190E+02 + 29 0.1662421369E+03 -0.1678222187E+04 0.1900086234E+02 + 29 0.1661412104E+03 -0.1678596857E+04 0.1899996705E+02 + 29 0.1661628712E+03 -0.1678526798E+04 0.1900105675E+02 + 29 0.1662341809E+03 -0.1678237170E+04 0.1900454013E+02 + 29 0.1662048566E+03 -0.1678463072E+04 0.1899850540E+02 + 29 0.1661845885E+03 -0.1678485946E+04 0.1899821266E+02 + 29 0.1662581876E+03 -0.1678513281E+04 0.1899832309E+02 + 29 0.1662798793E+03 -0.1678333921E+04 0.1900200316E+02 + 29 0.1661869768E+03 -0.1678395891E+04 0.1899855623E+02 + 29 0.1661718305E+03 -0.1678384939E+04 0.1900020227E+02 + 29 0.1661808694E+03 -0.1678521211E+04 0.1900208786E+02 + 29 0.1662029012E+03 -0.1678413302E+04 0.1899948017E+02 + 29 0.1661821634E+03 -0.1678480908E+04 0.1899841739E+02 + 29 0.1662352150E+03 -0.1678268915E+04 0.1900176731E+02 + 29 0.1661850458E+03 -0.1678597057E+04 0.1899859877E+02 + 29 0.1662132032E+03 -0.1678407634E+04 0.1900081084E+02 + 29 0.1661825329E+03 -0.1678431046E+04 0.1900072677E+02 + 29 0.1661471704E+03 -0.1678786857E+04 0.1899678619E+02 + 29 0.1662569321E+03 -0.1678045942E+04 0.1900258543E+02 + 29 0.1662109721E+03 -0.1678459285E+04 0.1899942543E+02 + 29 0.1662523215E+03 -0.1678431880E+04 0.1899912311E+02 + 29 0.1662580449E+03 -0.1678136486E+04 0.1900283695E+02 + 29 0.1662197770E+03 -0.1678324142E+04 0.1900003375E+02 + 29 0.1661392227E+03 -0.1678525315E+04 0.1899925004E+02 + 29 0.1661708969E+03 -0.1678455371E+04 0.1900010598E+02 + 29 0.1662246031E+03 -0.1678171474E+04 0.1900237219E+02 + 29 0.1662364564E+03 -0.1678184245E+04 0.1900135825E+02 + 29 0.1661479280E+03 -0.1678510099E+04 0.1899939939E+02 + 29 0.1661749735E+03 -0.1678728413E+04 0.1899827955E+02 + 29 0.1661559458E+03 -0.1678451650E+04 0.1900148690E+02 + 29 0.1662003392E+03 -0.1678437314E+04 0.1899951851E+02 + 29 0.1661643506E+03 -0.1678574249E+04 0.1899769290E+02 + 29 0.1662019433E+03 -0.1678276480E+04 0.1900349049E+02 + 29 0.1662106530E+03 -0.1678565850E+04 0.1899796626E+02 + 29 0.1662063588E+03 -0.1678447634E+04 0.1900006034E+02 + 29 0.1662180002E+03 -0.1678409938E+04 0.1899918808E+02 + 29 0.1662123175E+03 -0.1678116503E+04 0.1900429105E+02 + 29 0.1661969664E+03 -0.1678387700E+04 0.1899941891E+02 + 29 0.1661603021E+03 -0.1678686159E+04 0.1899810704E+02 + 29 0.1662321272E+03 -0.1678174786E+04 0.1900366264E+02 + 29 0.1662228229E+03 -0.1678522428E+04 0.1899830496E+02 + 29 0.1661903478E+03 -0.1678462317E+04 0.1899941171E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4500000000E+02, Etot,Ep,Ek (eV) = -0.3576722240E+06 -0.3576794244E+06 0.7200408870E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4500000000E+02 0.77368E+03 0.30000E+03 0.33785E+03 0.10000E+03 0.15203E+05 + TOTAL MOMENTUM + 0.22013E+01 -0.20637E+01 0.93598E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7003694789E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.727568E+03 -0.159407E+01 0.104231E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.159407E+01 0.727381E+03 -0.379156E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.104225E+00 -0.379139E+00 0.728738E+03 + Pressure Internal(Hartree/bohr^3) + -0.4635259327E-02 0.1015563585E-04 -0.6640236217E-06 + 0.1015563585E-04 -0.4634070241E-02 0.2415508621E-05 + -0.6640236217E-06 0.2415508621E-05 -0.4642711287E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997876313552805 0.998688116439175 0.002245312903449 1 1 1 + 29 0.158900565114173 0.173481081901324 0.988699849339291 1 1 1 + 29 0.159149139936772 0.990641811487315 0.245776421844242 1 1 1 + 29 0.007110820369964 0.165354975307099 0.260432307049392 1 1 1 + 29 0.985534069092974 0.999927022515061 0.484119115289743 1 1 1 + 29 0.163286720098676 0.158468726543194 0.498962117286213 1 1 1 + 29 0.173558898828904 0.993718757140959 0.738486094189739 1 1 1 + 29 0.003538764290768 0.164229596701135 0.735793754112689 1 1 1 + 29 0.996834753269562 0.320989203637919 0.010762574968639 1 1 1 + 29 0.154088629629114 0.488296598244356 0.016833047585698 1 1 1 + 29 0.171217586329439 0.334729616031223 0.274671512138298 1 1 1 + 29 0.004973541979512 0.508649806934003 0.259108192477405 1 1 1 + 29 0.000814618168456 0.334005886841225 0.506265953466468 1 1 1 + 29 0.162608123020765 0.498467986426270 0.520275207927149 1 1 1 + 29 0.181942894337899 0.333620055483536 0.740633483600383 1 1 1 + 29 0.991561100994635 0.490470106122427 0.757435490709915 1 1 1 + 29 0.996167674897376 0.676881433232345 0.994644507090995 1 1 1 + 29 0.162550596467668 0.827918627878819 0.995908064255433 1 1 1 + 29 0.172757518849342 0.666996801032305 0.269413475962809 1 1 1 + 29 0.996511929436944 0.827851762139243 0.261607730326518 1 1 1 + 29 0.997594098534931 0.661390057060848 0.514439763945517 1 1 1 + 29 0.178390570946895 0.831897995783039 0.500998380991670 1 1 1 + 29 0.156416354195099 0.657761839545644 0.764891058144622 1 1 1 + 29 0.998601703832317 0.845002472672907 0.732485838671133 1 1 1 + 29 0.336361739214451 0.010259197892720 0.011751202739459 1 1 1 + 29 0.506462929209966 0.159880826279213 0.978206496674396 1 1 1 + 29 0.506225459046241 0.997101022245324 0.239828321356832 1 1 1 + 29 0.325868154107317 0.166573936467778 0.266018446603119 1 1 1 + 29 0.340891997597043 0.005812713950583 0.497173803206150 1 1 1 + 29 0.509753255943418 0.173633141416026 0.494007968462834 1 1 1 + 29 0.510758154868093 0.994765793951205 0.728909321811133 1 1 1 + 29 0.340144173575315 0.158240346538859 0.748238514061307 1 1 1 + 29 0.327715182147503 0.319933877669855 0.015435673422262 1 1 1 + 29 0.501417380845390 0.494472823080450 0.012686680175702 1 1 1 + 29 0.505000240943253 0.330206733469242 0.229683393500445 1 1 1 + 29 0.331898759503636 0.502457726486248 0.257843545332327 1 1 1 + 29 0.342588241415323 0.338513023365005 0.496802986915902 1 1 1 + 29 0.493929019570013 0.491289714741441 0.507440867922575 1 1 1 + 29 0.503604797517142 0.337896586955329 0.765167677517330 1 1 1 + 29 0.336360705844726 0.495775031458112 0.778107851344290 1 1 1 + 29 0.339213346336178 0.674687369183930 0.021314928702737 1 1 1 + 29 0.505568187312323 0.831335936940444 0.014546921308104 1 1 1 + 29 0.496439780972689 0.667592451078273 0.265188512523058 1 1 1 + 29 0.334208646827280 0.840284298408631 0.263163811472182 1 1 1 + 29 0.338807441198225 0.656992086709135 0.520673384824810 1 1 1 + 29 0.498440290311035 0.837290855225326 0.497935658283678 1 1 1 + 29 0.494453065593688 0.660738608147712 0.767094127782145 1 1 1 + 29 0.345210541992965 0.834153501759786 0.760935193976859 1 1 1 + 29 0.661166090791351 0.002149799543713 0.984145784569777 1 1 1 + 29 0.835793144279593 0.160100525915235 0.004485805668049 1 1 1 + 29 0.823424856258950 0.006401258597215 0.235466395964438 1 1 1 + 29 0.655015872754379 0.165528687521334 0.243312452024021 1 1 1 + 29 0.674512303168835 0.006430358595479 0.491899661473159 1 1 1 + 29 0.827338663793939 0.171848182501592 0.502078929674395 1 1 1 + 29 0.823543297276569 0.992525109519505 0.742839652900523 1 1 1 + 29 0.673670093415984 0.178055035671485 0.756989836041542 1 1 1 + 29 0.676694845376375 0.330531589062652 0.998246552423698 1 1 1 + 29 0.844901830693405 0.499105456995342 0.014446796782243 1 1 1 + 29 0.821340735301771 0.325134995581156 0.249945491872022 1 1 1 + 29 0.660251908501332 0.506088166847662 0.239409803870348 1 1 1 + 29 0.661567747645243 0.343260688936149 0.512899304592266 1 1 1 + 29 0.836960078108215 0.496918828479303 0.484729092971432 1 1 1 + 29 0.836113958482707 0.340294027425089 0.755528073585613 1 1 1 + 29 0.666587856041991 0.509076526772855 0.739692438446280 1 1 1 + 29 0.674329272194352 0.665343036518733 0.989762447820737 1 1 1 + 29 0.832651756731378 0.839555907929482 0.013935186170045 1 1 1 + 29 0.829577519740463 0.673708946400691 0.243264778224518 1 1 1 + 29 0.663048066248835 0.838935651423783 0.262654378702190 1 1 1 + 29 0.673448338647909 0.661034694312098 0.495369975425558 1 1 1 + 29 0.836975680710373 0.823408342312689 0.497552702016454 1 1 1 + 29 0.832072037513423 0.672178073406370 0.761868177428001 1 1 1 + 29 0.665713384060015 0.834919605243054 0.757024840933059 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002123686447195 -0.001311883560825 0.002245312903450 1 1 1 + 29 0.158900565114173 0.173481081901324 -0.011300150660709 1 1 1 + 29 0.159149139936771 -0.009358188512685 0.245776421844242 1 1 1 + 29 0.007110820369964 0.165354975307099 0.260432307049392 1 1 1 + 29 -0.014465930907027 -0.000072977484939 0.484119115289743 1 1 1 + 29 0.163286720098675 0.158468726543193 0.498962117286212 1 1 1 + 29 0.173558898828903 -0.006281242859041 0.738486094189740 1 1 1 + 29 0.003538764290767 0.164229596701135 0.735793754112690 1 1 1 + 29 -0.003165246730438 0.320989203637919 0.010762574968640 1 1 1 + 29 0.154088629629113 0.488296598244356 0.016833047585698 1 1 1 + 29 0.171217586329439 0.334729616031223 0.274671512138299 1 1 1 + 29 0.004973541979513 0.508649806934003 0.259108192477405 1 1 1 + 29 0.000814618168456 0.334005886841225 0.506265953466467 1 1 1 + 29 0.162608123020765 0.498467986426271 0.520275207927149 1 1 1 + 29 0.181942894337900 0.333620055483537 0.740633483600383 1 1 1 + 29 -0.008438899005364 0.490470106122427 0.757435490709915 1 1 1 + 29 -0.003832325102624 0.676881433232345 -0.005355492909004 1 1 1 + 29 0.162550596467669 0.827918627878819 -0.004091935744568 1 1 1 + 29 0.172757518849341 0.666996801032305 0.269413475962809 1 1 1 + 29 -0.003488070563057 0.827851762139243 0.261607730326518 1 1 1 + 29 -0.002405901465068 0.661390057060848 0.514439763945516 1 1 1 + 29 0.178390570946896 0.831897995783039 0.500998380991669 1 1 1 + 29 0.156416354195098 0.657761839545644 0.764891058144622 1 1 1 + 29 -0.001398296167683 0.845002472672907 0.732485838671134 1 1 1 + 29 0.336361739214451 0.010259197892719 0.011751202739459 1 1 1 + 29 0.506462929209966 0.159880826279212 -0.021793503325604 1 1 1 + 29 0.506225459046241 -0.002898977754677 0.239828321356832 1 1 1 + 29 0.325868154107317 0.166573936467777 0.266018446603119 1 1 1 + 29 0.340891997597043 0.005812713950584 0.497173803206150 1 1 1 + 29 0.509753255943417 0.173633141416026 0.494007968462835 1 1 1 + 29 0.510758154868093 -0.005234206048796 0.728909321811133 1 1 1 + 29 0.340144173575314 0.158240346538859 0.748238514061308 1 1 1 + 29 0.327715182147504 0.319933877669855 0.015435673422261 1 1 1 + 29 0.501417380845391 0.494472823080451 0.012686680175703 1 1 1 + 29 0.505000240943254 0.330206733469243 0.229683393500445 1 1 1 + 29 0.331898759503636 0.502457726486248 0.257843545332326 1 1 1 + 29 0.342588241415322 0.338513023365005 0.496802986915901 1 1 1 + 29 0.493929019570014 0.491289714741441 0.507440867922575 1 1 1 + 29 0.503604797517142 0.337896586955329 0.765167677517330 1 1 1 + 29 0.336360705844726 0.495775031458111 0.778107851344289 1 1 1 + 29 0.339213346336178 0.674687369183930 0.021314928702737 1 1 1 + 29 0.505568187312322 0.831335936940443 0.014546921308103 1 1 1 + 29 0.496439780972689 0.667592451078273 0.265188512523058 1 1 1 + 29 0.334208646827279 0.840284298408631 0.263163811472181 1 1 1 + 29 0.338807441198225 0.656992086709134 0.520673384824811 1 1 1 + 29 0.498440290311035 0.837290855225326 0.497935658283678 1 1 1 + 29 0.494453065593688 0.660738608147712 0.767094127782145 1 1 1 + 29 0.345210541992965 0.834153501759786 0.760935193976859 1 1 1 + 29 0.661166090791349 0.002149799543713 -0.015854215430222 1 1 1 + 29 0.835793144279593 0.160100525915234 0.004485805668048 1 1 1 + 29 0.823424856258951 0.006401258597216 0.235466395964438 1 1 1 + 29 0.655015872754379 0.165528687521334 0.243312452024020 1 1 1 + 29 0.674512303168836 0.006430358595480 0.491899661473159 1 1 1 + 29 0.827338663793940 0.171848182501592 0.502078929674395 1 1 1 + 29 0.823543297276568 -0.007474890480494 0.742839652900523 1 1 1 + 29 0.673670093415984 0.178055035671486 0.756989836041541 1 1 1 + 29 0.676694845376375 0.330531589062652 -0.001753447576302 1 1 1 + 29 0.844901830693405 0.499105456995342 0.014446796782244 1 1 1 + 29 0.821340735301771 0.325134995581156 0.249945491872022 1 1 1 + 29 0.660251908501332 0.506088166847661 0.239409803870348 1 1 1 + 29 0.661567747645243 0.343260688936149 0.512899304592266 1 1 1 + 29 0.836960078108215 0.496918828479303 0.484729092971432 1 1 1 + 29 0.836113958482707 0.340294027425090 0.755528073585614 1 1 1 + 29 0.666587856041991 0.509076526772854 0.739692438446280 1 1 1 + 29 0.674329272194351 0.665343036518733 -0.010237552179264 1 1 1 + 29 0.832651756731379 0.839555907929481 0.013935186170045 1 1 1 + 29 0.829577519740463 0.673708946400690 0.243264778224518 1 1 1 + 29 0.663048066248835 0.838935651423783 0.262654378702190 1 1 1 + 29 0.673448338647909 0.661034694312098 0.495369975425557 1 1 1 + 29 0.836975680710373 0.823408342312689 0.497552702016454 1 1 1 + 29 0.832072037513423 0.672178073406371 0.761868177428001 1 1 1 + 29 0.665713384060015 0.834919605243053 0.757024840933059 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.262896507327442 -0.026319289411142 0.352326910124439 + 29 -0.459709236334803 0.889515265008704 -0.348507005735929 + 29 -0.452385968846903 -0.441990216070277 -0.147863546414592 + 29 0.636410971933696 -0.159412343735609 0.428753190898649 + 29 -0.409716229885027 -0.056882541211629 -0.451693116335189 + 29 -0.334519222298317 -0.145261409117778 -0.373536091888406 + 29 0.227191318046196 -0.313081554022648 -0.668081111294706 + 29 0.504677961447566 0.184820877974708 -0.539136987671355 + 29 0.055121877383319 -0.608425684830279 0.112224714252823 + 29 -0.665992062194168 -0.431579784763417 0.554023461248982 + 29 0.499232118722698 0.014035740207805 0.565902648862906 + 29 0.190504781205998 0.387774284119856 0.037676667077469 + 29 0.161435849537281 0.150245214946039 0.320328780928068 + 29 -0.481101364149303 -0.286830759415348 0.429886581993922 + 29 0.740264243951885 0.441325175780385 -0.419078293717677 + 29 -0.616653909195302 -0.576005483009936 -0.066352676353957 + 29 -0.060671088855034 0.505069446199581 -0.420736594535755 + 29 -0.363566116675300 -0.454200841099004 -0.165603195122553 + 29 0.257131571452455 -0.052400198456354 0.439262057566545 + 29 -0.499701447111611 -0.049688570261053 0.381199033326414 + 29 -0.183441109719572 -0.274407804554408 0.172326894004712 + 29 0.498831567009949 0.117532515963193 -0.514349998197293 + 29 -0.760272276325473 -0.262401114691993 0.197845597566333 + 29 -0.262175375894036 0.583829670024267 -0.687566663627027 + 29 0.417773680546094 0.648074532280108 0.339561995268016 + 29 0.457028616951891 -0.468689328593264 -0.682683770278120 + 29 0.496569781365861 -0.609937931544118 -0.626919217360497 + 29 -0.530532959822853 0.161020795753348 0.495250647780627 + 29 0.190182488006579 0.307592776520400 -0.020076870332123 + 29 0.503559404794264 0.204832341867257 -0.475704751014284 + 29 0.408847872408438 -0.658365426312192 -0.590768580335904 + 29 0.231859191510549 -0.568732463094089 0.210879441985971 + 29 -0.304699259916471 -0.564510973690428 0.438405073041461 + 29 0.154037877398966 -0.617597292350247 0.379613956157110 + 29 0.328597811436949 0.036331978989783 -0.840804467473204 + 29 0.000680449557691 0.261217089475400 0.347366403900416 + 29 0.216443850590006 0.597570885582839 -0.435851565678646 + 29 -0.570626658750454 -0.785512517985820 0.234384906154253 + 29 0.345119568658357 0.310578722416046 0.242020982382574 + 29 0.446144486166150 -0.271894813835430 0.192998645512393 + 29 0.589884484362426 0.507276575414591 0.489937439080756 + 29 0.191777047536035 0.006764979959575 0.483089994922732 + 29 -0.331923930108446 0.058760495305227 0.139696825033183 + 29 -0.063770307477230 0.310538434365844 0.673906028002881 + 29 0.497476857482909 -0.490532496199000 0.079576840893559 + 29 -0.352258347351878 0.578550745362159 -0.258590768474166 + 29 -0.605068668329619 -0.326068744754949 0.305343908554019 + 29 0.583101586927454 -0.052493361198640 0.067096473840771 + 29 -0.466058551912836 0.202031763156193 -0.541713402309276 + 29 -0.005317989971292 -0.282299356717976 0.572423608786997 + 29 -0.480089285854192 0.192042005991078 -0.711304777320104 + 29 -0.843747399680986 -0.073999500133894 0.141878925098913 + 29 0.435957535609281 0.341910258174780 -0.271860861453345 + 29 -0.254572471281765 -0.074996961672497 0.101626924808521 + 29 -0.701000107944413 -0.664621966534790 -0.246921211624783 + 29 0.127448911780840 0.680114410362446 0.669621639507503 + 29 0.404418314159510 -0.623515869861666 -0.003167108382526 + 29 0.602452502590911 -0.022777299833134 0.118158721702105 + 29 -0.650211706390502 -0.372696410903954 -0.294799384422264 + 29 -0.621314115060786 0.442908538407026 -0.561354858716862 + 29 -0.448754711833939 0.342406841091388 0.676218549423280 + 29 0.383272830387057 -0.105298005203847 -0.363023462637636 + 29 0.248866918693438 0.506183459927808 0.205891217028792 + 29 -0.266513661444511 0.510185087338023 -0.715860651006035 + 29 0.627751435738445 -0.073042490488592 -0.675096085680555 + 29 0.232582094414697 0.074672760508899 0.684316457054712 + 29 -0.173474442626446 0.673307233643826 -0.213132752047307 + 29 -0.441480051255526 0.577024788525396 0.417148144213660 + 29 0.591715754075156 -0.418189600647953 -0.256958166385330 + 29 0.739972313049546 -0.566163012213441 -0.173106117457350 + 29 -0.367679105433489 0.259065577692811 0.507759794317534 + 29 0.093133744734460 0.734751942980236 0.650472732318941 + Velocity (bohr/fs) + 29 0.000488900516769 -0.000163737514181 -0.004454203702547 + 29 -0.008262780620503 0.000049524856760 -0.005159675203584 + 29 -0.001940142751363 -0.008781675112946 -0.005043454582582 + 29 0.002838954651585 0.004608519516229 0.002819639795361 + 29 -0.014042438848996 -0.002925799455579 -0.005068739110785 + 29 0.001395312933715 -0.006966953284946 0.003145824355016 + 29 0.003111279803364 -0.005177594428119 -0.002856099190071 + 29 -0.000146085796144 -0.006366057041273 -0.005274248987992 + 29 -0.001550084025287 -0.011742253327931 0.009406392109828 + 29 -0.008620481188346 -0.008828464869276 0.007741007313225 + 29 -0.003261721682362 0.001447945368142 0.015237576787245 + 29 0.002389502496910 0.005274846071009 0.006408043985561 + 29 -0.000625598715974 -0.001310324522559 -0.002516910597758 + 29 -0.001167458334710 0.002521120436099 0.013817002127692 + 29 0.013541492522119 -0.001765232166010 -0.003974175984469 + 29 -0.003556995921400 -0.004015210111864 0.007682582171334 + 29 -0.004301351147220 0.006255518565704 -0.000115960736284 + 29 -0.000510773414864 -0.000995227064176 -0.000575242775973 + 29 0.004975525098856 0.001995409482584 0.010874681821599 + 29 0.000844548257272 -0.006680498134097 0.006487574405302 + 29 0.000577039915504 -0.004674374654908 0.009743952695456 + 29 0.007625994029408 -0.004398302547576 0.004649353880413 + 29 -0.004567301509213 -0.009755222042077 0.007719794105883 + 29 0.000839700309686 0.012074301668467 -0.009215360234379 + 29 -0.000218947119562 0.005265738803255 0.007781721061423 + 29 0.001243154882737 -0.002588552372915 -0.010876840270802 + 29 0.001511835957692 0.005740094500382 -0.002325427150343 + 29 -0.002321416596384 -0.004996225793452 0.009930579976551 + 29 0.008411700893473 0.008930938248932 -0.004034460903842 + 29 0.004719251308279 0.005104874762556 -0.001328358523901 + 29 0.008315982305231 -0.001476489681131 -0.012459834759443 + 29 0.007757934093569 -0.003630832206909 -0.005525121920102 + 29 -0.000742077630977 -0.009157207806326 0.006222031387390 + 29 0.000360976455165 -0.003404440844698 0.006708701284118 + 29 0.002228989314493 -0.003694384308342 -0.010253959236054 + 29 -0.000671141195876 0.001754678806458 0.001812006310508 + 29 0.009434858374795 -0.001199054399728 0.002528746414553 + 29 -0.001874886576501 -0.002004421651927 -0.000268325360205 + 29 -0.001005057348038 -0.000004921264287 0.014231874762003 + 29 -0.003043206790721 -0.003709808840291 0.022475748723957 + 29 -0.000010020716300 0.004908017722203 0.012399598442626 + 29 0.003730126686455 -0.003371023614507 0.004495295745115 + 29 0.001359254672484 -0.000938806096856 0.011482171809444 + 29 -0.001745890160298 0.006214650174728 0.002972891558832 + 29 0.001400006349634 -0.007364210593254 0.015833670902588 + 29 0.003733076690811 -0.001357163096091 0.003369590583654 + 29 0.000425063959135 -0.001481500247498 0.009611962393121 + 29 0.009164516700325 -0.000418424168281 0.009160338357109 + 29 -0.000451676382549 0.001090821143363 -0.006757632169083 + 29 0.004535384312965 -0.007551497876725 -0.002493110001620 + 29 -0.010982550765681 0.004857747136488 -0.005162464445011 + 29 -0.007459866176085 -0.002283635134306 -0.004149655177365 + 29 0.006872988341595 0.004603865748744 -0.004404367972728 + 29 -0.007175173889456 0.008468961983200 0.001311936067383 + 29 -0.003875814220484 -0.001844917690644 -0.003281747880868 + 29 0.009938435834890 0.008419199063793 -0.001534717786741 + 29 0.007976551773302 0.003654270315056 -0.004123759197471 + 29 0.007787441571305 0.001101848077825 0.010132145080236 + 29 -0.007357463113023 -0.005582102815605 0.006330118881355 + 29 -0.002726154800812 0.004203652724450 -0.003628954531640 + 29 0.001364384968117 0.008462536670818 0.002668564506821 + 29 0.000540983282996 -0.003697971224317 -0.011506633852683 + 29 -0.002565302040257 0.001902507783729 0.002972669025555 + 29 0.003793580367856 0.007208191521598 -0.000446058733664 + 29 0.003092733780394 -0.000937024990042 -0.002300642235337 + 29 -0.003364113944316 0.007766751127407 0.006058279861442 + 29 -0.003477855285209 0.002008608737164 -0.005024233674306 + 29 0.002692112194049 0.000462490890360 0.007083299674440 + 29 0.000476149338254 -0.001766907658623 -0.001818567119782 + 29 -0.003399475672358 -0.004978716739786 -0.001495316900346 + 29 0.001217957777800 0.003059924235522 0.005664341140217 + 29 -0.003213702399634 -0.005878895789054 -0.001418980579536 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459071E+06 + 29 0.1661455392E+03 -0.1678723550E+04 0.1899796789E+02 + 29 0.1662137953E+03 -0.1678655175E+04 0.1899953272E+02 + 29 0.1661731430E+03 -0.1678528005E+04 0.1899984810E+02 + 29 0.1661947278E+03 -0.1678350239E+04 0.1900172779E+02 + 29 0.1662166550E+03 -0.1678410911E+04 0.1900056849E+02 + 29 0.1662408559E+03 -0.1678232651E+04 0.1900328449E+02 + 29 0.1661582197E+03 -0.1678648292E+04 0.1900148610E+02 + 29 0.1661681995E+03 -0.1678885980E+04 0.1899484094E+02 + 29 0.1662193810E+03 -0.1678533337E+04 0.1899908877E+02 + 29 0.1661684292E+03 -0.1679068285E+04 0.1899512048E+02 + 29 0.1662125356E+03 -0.1678231421E+04 0.1900202027E+02 + 29 0.1662212248E+03 -0.1678539796E+04 0.1900064457E+02 + 29 0.1661760431E+03 -0.1678355930E+04 0.1900069699E+02 + 29 0.1662254163E+03 -0.1678254835E+04 0.1900236774E+02 + 29 0.1662161622E+03 -0.1678648825E+04 0.1899813986E+02 + 29 0.1662411743E+03 -0.1678311447E+04 0.1900242566E+02 + 29 0.1662299656E+03 -0.1678437826E+04 0.1900071175E+02 + 29 0.1661295640E+03 -0.1678667534E+04 0.1900180652E+02 + 29 0.1661683194E+03 -0.1678698540E+04 0.1899725919E+02 + 29 0.1662178026E+03 -0.1678464771E+04 0.1899823762E+02 + 29 0.1661972000E+03 -0.1678413797E+04 0.1899945250E+02 + 29 0.1662135009E+03 -0.1678756413E+04 0.1899693491E+02 + 29 0.1661685028E+03 -0.1678820150E+04 0.1899816726E+02 + 29 0.1661746120E+03 -0.1678462252E+04 0.1900062842E+02 + 29 0.1661598335E+03 -0.1679059693E+04 0.1899389648E+02 + 29 0.1662467607E+03 -0.1678191735E+04 0.1900336557E+02 + 29 0.1662439888E+03 -0.1678202869E+04 0.1900100202E+02 + 29 0.1662191492E+03 -0.1678604383E+04 0.1899794849E+02 + 29 0.1662215289E+03 -0.1678097070E+04 0.1900494801E+02 + 29 0.1661492310E+03 -0.1678699925E+04 0.1899687525E+02 + 29 0.1662472510E+03 -0.1678270852E+04 0.1900118163E+02 + 29 0.1661418375E+03 -0.1678573239E+04 0.1899994220E+02 + 29 0.1661614293E+03 -0.1678495734E+04 0.1900084766E+02 + 29 0.1662420279E+03 -0.1678252917E+04 0.1900495496E+02 + 29 0.1662088030E+03 -0.1678465415E+04 0.1899837942E+02 + 29 0.1661840819E+03 -0.1678496466E+04 0.1899810840E+02 + 29 0.1662610825E+03 -0.1678490920E+04 0.1899810648E+02 + 29 0.1662813861E+03 -0.1678360273E+04 0.1900208247E+02 + 29 0.1661869654E+03 -0.1678404280E+04 0.1899840335E+02 + 29 0.1661749415E+03 -0.1678440952E+04 0.1900048107E+02 + 29 0.1661826257E+03 -0.1678524533E+04 0.1900216949E+02 + 29 0.1662026476E+03 -0.1678440896E+04 0.1899948481E+02 + 29 0.1661826844E+03 -0.1678468985E+04 0.1899826978E+02 + 29 0.1662377402E+03 -0.1678282855E+04 0.1900187086E+02 + 29 0.1661868348E+03 -0.1678633817E+04 0.1899863656E+02 + 29 0.1662142224E+03 -0.1678411378E+04 0.1900079967E+02 + 29 0.1661838325E+03 -0.1678419008E+04 0.1900070761E+02 + 29 0.1661479878E+03 -0.1678817340E+04 0.1899668550E+02 + 29 0.1662563990E+03 -0.1678013096E+04 0.1900247748E+02 + 29 0.1662143910E+03 -0.1678461666E+04 0.1899944875E+02 + 29 0.1662576912E+03 -0.1678355084E+04 0.1899878153E+02 + 29 0.1662620189E+03 -0.1678096676E+04 0.1900277943E+02 + 29 0.1662245604E+03 -0.1678286795E+04 0.1899980823E+02 + 29 0.1661435750E+03 -0.1678543995E+04 0.1899952822E+02 + 29 0.1661721575E+03 -0.1678441053E+04 0.1900003057E+02 + 29 0.1662290960E+03 -0.1678218980E+04 0.1900279726E+02 + 29 0.1662380977E+03 -0.1678203319E+04 0.1900146426E+02 + 29 0.1661482687E+03 -0.1678500114E+04 0.1899931953E+02 + 29 0.1661773341E+03 -0.1678730629E+04 0.1899824770E+02 + 29 0.1661586446E+03 -0.1678452724E+04 0.1900160455E+02 + 29 0.1662010052E+03 -0.1678445088E+04 0.1899953804E+02 + 29 0.1661666371E+03 -0.1678600530E+04 0.1899768270E+02 + 29 0.1662043405E+03 -0.1678292300E+04 0.1900379781E+02 + 29 0.1662120713E+03 -0.1678593451E+04 0.1899798599E+02 + 29 0.1662110240E+03 -0.1678441900E+04 0.1900014631E+02 + 29 0.1662195162E+03 -0.1678410375E+04 0.1899907010E+02 + 29 0.1662149457E+03 -0.1678083329E+04 0.1900430905E+02 + 29 0.1661985971E+03 -0.1678389996E+04 0.1899948191E+02 + 29 0.1661625617E+03 -0.1678668887E+04 0.1899809557E+02 + 29 0.1662333276E+03 -0.1678142168E+04 0.1900365188E+02 + 29 0.1662258295E+03 -0.1678546194E+04 0.1899838495E+02 + 29 0.1661908211E+03 -0.1678467779E+04 0.1899941598E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4600000000E+02, Etot,Ep,Ek (eV) = -0.3576731575E+06 -0.3576792738E+06 0.6116274195E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4600000000E+02 0.65719E+03 0.30000E+03 0.34479E+03 0.10000E+03 0.15860E+05 + TOTAL MOMENTUM + 0.20521E+01 -0.19235E+01 0.87249E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8472576658E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.727176E+03 -0.165258E+01 0.134896E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.165259E+01 0.727057E+03 -0.377023E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.134912E+00 -0.377033E+00 0.728339E+03 + Pressure Internal(Hartree/bohr^3) + -0.4632760339E-02 0.1052845617E-04 -0.8594592223E-06 + 0.1052845617E-04 -0.4632004213E-02 0.2402004330E-05 + -0.8594592223E-06 0.2402004330E-05 -0.4640170502E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997901131209060 0.998680603971180 0.001927568676525 1 1 1 + 29 0.158515390210908 0.173477193728569 0.988339710960698 1 1 1 + 29 0.159061105941883 0.990232122413309 0.245422374606127 1 1 1 + 29 0.007239816526143 0.165572710206046 0.260626616171368 1 1 1 + 29 0.984876875203625 0.999789894438676 0.483766470131188 1 1 1 + 29 0.163354643677473 0.158142263877906 0.499187834364615 1 1 1 + 29 0.173703555163774 0.993477575047184 0.738291723124457 1 1 1 + 29 0.003528370846491 0.163929072167623 0.735427535743138 1 1 1 + 29 0.996761507230497 0.320441517302924 0.011424611966740 1 1 1 + 29 0.153688082743340 0.487884637094220 0.017373032821313 1 1 1 + 29 0.171060782205621 0.334797577815967 0.275739930985794 1 1 1 + 29 0.005084527943447 0.508895038323696 0.259559607369720 1 1 1 + 29 0.000784084110938 0.333943245828913 0.506085136731865 1 1 1 + 29 0.162556609295426 0.498588494708108 0.521244892539197 1 1 1 + 29 0.182574231605873 0.333533997681072 0.740357670564712 1 1 1 + 29 0.991398215641822 0.490285398608793 0.757977859500566 1 1 1 + 29 0.995965916251976 0.677171940912913 0.994640741338055 1 1 1 + 29 0.162529128499286 0.827875021804034 0.995869241692807 1 1 1 + 29 0.172989593772989 0.667090960327881 0.270175609099274 1 1 1 + 29 0.996555118945008 0.827538096262555 0.262061151767826 1 1 1 + 29 0.997622503888917 0.661172258275514 0.515124971211555 1 1 1 + 29 0.178745540657320 0.831690434678334 0.501331582968434 1 1 1 + 29 0.156206983614673 0.657305134443900 0.765433281241221 1 1 1 + 29 0.998643005598798 0.845565938636391 0.731843301552954 1 1 1 + 29 0.336348528263768 0.010502182184612 0.012296306597340 1 1 1 + 29 0.506518169233373 0.159762428080117 0.977446762952006 1 1 1 + 29 0.506293051955109 0.997375094536344 0.239670934740773 1 1 1 + 29 0.325762744649384 0.166337966410324 0.266713427380074 1 1 1 + 29 0.341286055906950 0.006230358244188 0.496889557262333 1 1 1 + 29 0.509971562786456 0.173871661823407 0.493919296770201 1 1 1 + 29 0.511146185913584 0.994700993125790 0.728037012947572 1 1 1 + 29 0.340507210696762 0.158073655670431 0.747846745642592 1 1 1 + 29 0.327682430482702 0.319507393082743 0.015869772664167 1 1 1 + 29 0.501433271904411 0.494317115086858 0.013155709151476 1 1 1 + 29 0.505102717060079 0.330032827091830 0.228969234499540 1 1 1 + 29 0.331867208129080 0.502538378767070 0.257967662689052 1 1 1 + 29 0.343030209156665 0.338452486566667 0.496985849089366 1 1 1 + 29 0.493844879188431 0.491200987288947 0.507419492322220 1 1 1 + 29 0.503555143608834 0.337894185265056 0.766168582664226 1 1 1 + 29 0.336214543876175 0.495602553992487 0.779690518435175 1 1 1 + 29 0.339208753119982 0.674914522911378 0.022184047438200 1 1 1 + 29 0.505742179681555 0.831177436571463 0.014858805777000 1 1 1 + 29 0.496505991516650 0.667547912391831 0.265996617861848 1 1 1 + 29 0.334127027865259 0.840574244503971 0.263366356120148 1 1 1 + 29 0.338869771279645 0.656649363988751 0.521788930054454 1 1 1 + 29 0.498618223141511 0.837223019530942 0.498175947491398 1 1 1 + 29 0.494477273796464 0.660671249666194 0.767768634538641 1 1 1 + 29 0.345637240216694 0.834134200795142 0.761580355588798 1 1 1 + 29 0.661148116878120 0.002199661159084 0.983675004801879 1 1 1 + 29 0.836006364665292 0.159747544696764 0.004304024521558 1 1 1 + 29 0.822911982488018 0.006628252288385 0.235109863850579 1 1 1 + 29 0.654671122113174 0.165421863638296 0.243018386460110 1 1 1 + 29 0.674832317637582 0.006644371431909 0.491591973868941 1 1 1 + 29 0.827003177716176 0.172246785449546 0.502170364639174 1 1 1 + 29 0.823366015469949 0.992443034661561 0.742610856075157 1 1 1 + 29 0.674136353445876 0.178446022713683 0.756874609085564 1 1 1 + 29 0.677066952632465 0.330707713229919 0.997955833102985 1 1 1 + 29 0.845263665037878 0.499157407923855 0.015159942002242 1 1 1 + 29 0.820999445604337 0.324875216392332 0.250394897610928 1 1 1 + 29 0.660128108940526 0.506282662102403 0.239159822622685 1 1 1 + 29 0.661635015766282 0.343656072987792 0.513080367913581 1 1 1 + 29 0.836982828361323 0.496745743231685 0.483921603853696 1 1 1 + 29 0.835991638765887 0.340379916464571 0.755735508376155 1 1 1 + 29 0.666768033617981 0.509411778568210 0.739668492137867 1 1 1 + 29 0.674470257611741 0.665299502610532 0.989607313706814 1 1 1 + 29 0.832492003104996 0.839920457932197 0.014355162141129 1 1 1 + 29 0.829415257347206 0.673798654771538 0.242912770354550 1 1 1 + 29 0.663177692614958 0.838953358218860 0.263149425920664 1 1 1 + 29 0.673466584788161 0.660954564167449 0.495244447809299 1 1 1 + 29 0.836810719209446 0.823178276924080 0.497449086740625 1 1 1 + 29 0.832131856337590 0.672320093059343 0.762262228797804 1 1 1 + 29 0.665561674930034 0.834638136456143 0.756917974944874 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002098868790940 -0.001319396028820 0.001927568676526 1 1 1 + 29 0.158515390210907 0.173477193728569 -0.011660289039302 1 1 1 + 29 0.159061105941882 -0.009767877586692 0.245422374606127 1 1 1 + 29 0.007239816526143 0.165572710206046 0.260626616171368 1 1 1 + 29 -0.015123124796377 -0.000210105561324 0.483766470131188 1 1 1 + 29 0.163354643677473 0.158142263877905 0.499187834364614 1 1 1 + 29 0.173703555163774 -0.006522424952816 0.738291723124458 1 1 1 + 29 0.003528370846491 0.163929072167623 0.735427535743139 1 1 1 + 29 -0.003238492769503 0.320441517302924 0.011424611966740 1 1 1 + 29 0.153688082743340 0.487884637094220 0.017373032821313 1 1 1 + 29 0.171060782205621 0.334797577815967 0.275739930985795 1 1 1 + 29 0.005084527943447 0.508895038323697 0.259559607369720 1 1 1 + 29 0.000784084110938 0.333943245828914 0.506085136731864 1 1 1 + 29 0.162556609295427 0.498588494708108 0.521244892539197 1 1 1 + 29 0.182574231605873 0.333533997681073 0.740357670564713 1 1 1 + 29 -0.008601784358178 0.490285398608793 0.757977859500566 1 1 1 + 29 -0.004034083748024 0.677171940912912 -0.005359258661944 1 1 1 + 29 0.162529128499287 0.827875021804035 -0.004130758307193 1 1 1 + 29 0.172989593772988 0.667090960327881 0.270175609099275 1 1 1 + 29 -0.003444881054992 0.827538096262555 0.262061151767826 1 1 1 + 29 -0.002377496111082 0.661172258275515 0.515124971211554 1 1 1 + 29 0.178745540657320 0.831690434678334 0.501331582968433 1 1 1 + 29 0.156206983614672 0.657305134443900 0.765433281241221 1 1 1 + 29 -0.001356994401202 0.845565938636391 0.731843301552955 1 1 1 + 29 0.336348528263768 0.010502182184611 0.012296306597340 1 1 1 + 29 0.506518169233373 0.159762428080116 -0.022553237047994 1 1 1 + 29 0.506293051955110 -0.002624905463656 0.239670934740773 1 1 1 + 29 0.325762744649383 0.166337966410323 0.266713427380074 1 1 1 + 29 0.341286055906950 0.006230358244189 0.496889557262333 1 1 1 + 29 0.509971562786456 0.173871661823407 0.493919296770201 1 1 1 + 29 0.511146185913584 -0.005299006874211 0.728037012947571 1 1 1 + 29 0.340507210696761 0.158073655670432 0.747846745642594 1 1 1 + 29 0.327682430482702 0.319507393082742 0.015869772664166 1 1 1 + 29 0.501433271904412 0.494317115086858 0.013155709151477 1 1 1 + 29 0.505102717060079 0.330032827091831 0.228969234499540 1 1 1 + 29 0.331867208129079 0.502538378767070 0.257967662689051 1 1 1 + 29 0.343030209156665 0.338452486566666 0.496985849089366 1 1 1 + 29 0.493844879188433 0.491200987288947 0.507419492322221 1 1 1 + 29 0.503555143608834 0.337894185265056 0.766168582664226 1 1 1 + 29 0.336214543876175 0.495602553992487 0.779690518435174 1 1 1 + 29 0.339208753119982 0.674914522911378 0.022184047438201 1 1 1 + 29 0.505742179681555 0.831177436571463 0.014858805777000 1 1 1 + 29 0.496505991516651 0.667547912391831 0.265996617861848 1 1 1 + 29 0.334127027865259 0.840574244503971 0.263366356120147 1 1 1 + 29 0.338869771279645 0.656649363988750 0.521788930054454 1 1 1 + 29 0.498618223141511 0.837223019530942 0.498175947491398 1 1 1 + 29 0.494477273796465 0.660671249666195 0.767768634538640 1 1 1 + 29 0.345637240216694 0.834134200795142 0.761580355588798 1 1 1 + 29 0.661148116878119 0.002199661159085 -0.016324995198120 1 1 1 + 29 0.836006364665292 0.159747544696763 0.004304024521557 1 1 1 + 29 0.822911982488019 0.006628252288386 0.235109863850578 1 1 1 + 29 0.654671122113173 0.165421863638296 0.243018386460110 1 1 1 + 29 0.674832317637583 0.006644371431910 0.491591973868941 1 1 1 + 29 0.827003177716177 0.172246785449546 0.502170364639174 1 1 1 + 29 0.823366015469949 -0.007556965338438 0.742610856075158 1 1 1 + 29 0.674136353445877 0.178446022713683 0.756874609085563 1 1 1 + 29 0.677066952632465 0.330707713229919 -0.002044166897015 1 1 1 + 29 0.845263665037879 0.499157407923855 0.015159942002242 1 1 1 + 29 0.820999445604337 0.324875216392332 0.250394897610929 1 1 1 + 29 0.660128108940527 0.506282662102403 0.239159822622686 1 1 1 + 29 0.661635015766282 0.343656072987792 0.513080367913581 1 1 1 + 29 0.836982828361322 0.496745743231684 0.483921603853696 1 1 1 + 29 0.835991638765887 0.340379916464572 0.755735508376157 1 1 1 + 29 0.666768033617981 0.509411778568209 0.739668492137867 1 1 1 + 29 0.674470257611740 0.665299502610532 -0.010392686293186 1 1 1 + 29 0.832492003104996 0.839920457932196 0.014355162141129 1 1 1 + 29 0.829415257347206 0.673798654771538 0.242912770354550 1 1 1 + 29 0.663177692614957 0.838953358218861 0.263149425920665 1 1 1 + 29 0.673466584788161 0.660954564167450 0.495244447809298 1 1 1 + 29 0.836810719209446 0.823178276924080 0.497449086740625 1 1 1 + 29 0.832131856337590 0.672320093059343 0.762262228797804 1 1 1 + 29 0.665561674930033 0.834638136456142 0.756917974944874 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.259465339063066 -0.016623780631745 0.330165027917508 + 29 -0.496248440635062 0.899039273583976 -0.347787728250989 + 29 -0.433143867069823 -0.469533637807623 -0.178720949433473 + 29 0.642878393681769 -0.116205661852048 0.416892279200648 + 29 -0.423694594457443 -0.092036254340414 -0.423022863448291 + 29 -0.318304322769589 -0.142906888717849 -0.366060250208954 + 29 0.205876702607510 -0.327952124292985 -0.675427381491356 + 29 0.515959590856298 0.171598240040577 -0.539177939013356 + 29 0.075905092804166 -0.647649866608398 0.140021684654806 + 29 -0.679075842901917 -0.433161388111282 0.560145882106931 + 29 0.455545311352227 0.007690820720848 0.590669334668902 + 29 0.178995618599259 0.384680439015677 0.036195858670217 + 29 0.164378486438567 0.141354200553970 0.283071020988900 + 29 -0.496894267500617 -0.268354168716210 0.449350698922302 + 29 0.766844032376086 0.461089128425043 -0.431006614213906 + 29 -0.614035291356984 -0.565496953173535 -0.055356010191058 + 29 -0.067070262267601 0.505138710262115 -0.424078671307096 + 29 -0.360461449317944 -0.447730062042388 -0.157329294350011 + 29 0.261733589822117 -0.040391205563194 0.448882711971049 + 29 -0.501669955796428 -0.052226814879047 0.387421091745539 + 29 -0.174369318249440 -0.286902185679322 0.177819523516704 + 29 0.499902656220852 0.098748946480673 -0.521614367319653 + 29 -0.773073368459143 -0.288843852675963 0.183201271618883 + 29 -0.261519890512277 0.623051438688371 -0.708765136917110 + 29 0.421492239192843 0.647757920719138 0.362637322841835 + 29 0.445435360102403 -0.457974601251854 -0.702231620867139 + 29 0.490467819897791 -0.575890893562204 -0.633509675776540 + 29 -0.529841988500505 0.127554207666482 0.527979936412652 + 29 0.208153358417756 0.366222125465066 -0.044468580110013 + 29 0.490457062880714 0.196498056516465 -0.486212481945425 + 29 0.418280972584421 -0.674306671873279 -0.618652637848907 + 29 0.253500145336135 -0.565837410107875 0.189165579232618 + 29 -0.284065982100623 -0.563394692910576 0.433775619565397 + 29 0.156232399081384 -0.648140280130809 0.394959927144514 + 29 0.332827573541771 0.036933765249660 -0.873566162704981 + 29 0.006365260252585 0.276703106979597 0.338912914906466 + 29 0.228105853590152 0.593567394042852 -0.428317518619586 + 29 -0.581756668675720 -0.784104290963799 0.207569493926005 + 29 0.329493555776022 0.291947147972598 0.290374880772542 + 29 0.429546331036358 -0.291775730364042 0.223888274266951 + 29 0.583307440872257 0.515208699534722 0.505129717712667 + 29 0.186694310451350 -0.006606477154226 0.462854418860177 + 29 -0.310406693500978 0.044752860936147 0.159803996920733 + 29 -0.093679547283322 0.321929119251442 0.672845962103404 + 29 0.502539647882376 -0.492501187080292 0.090139633282614 + 29 -0.329148370527229 0.581153532146757 -0.235934262924842 + 29 -0.598838430185688 -0.313476984560757 0.312748298392809 + 29 0.600135988670092 -0.066931463148298 0.080451213878974 + 29 -0.450199370401085 0.202846897750677 -0.540116660072293 + 29 0.010609123091037 -0.313361938195474 0.568883514709793 + 29 -0.517386915341347 0.189495809840747 -0.721313298246498 + 29 -0.867858659285779 -0.089510464899789 0.158921964075080 + 29 0.456695691566073 0.349242685279277 -0.279162430192634 + 29 -0.284619646547165 -0.051912662248463 0.109422632196159 + 29 -0.698994842243445 -0.664434778571816 -0.250962144448224 + 29 0.161226308403707 0.703512098193185 0.659254702872409 + 29 0.415596391757230 -0.614400053498711 -0.032871210895176 + 29 0.609136135527429 -0.005524665889178 0.128275175259278 + 29 -0.656675557705217 -0.369052181437270 -0.256543308710515 + 29 -0.634223005582603 0.459488310597377 -0.572594765648550 + 29 -0.422310561718484 0.347894330640455 0.669100522976219 + 29 0.384723287915650 -0.117596839221772 -0.400869665207983 + 29 0.211966673045157 0.492413003901989 0.214985388418559 + 29 -0.257046085699231 0.535373049234825 -0.714242744020207 + 29 0.630033611537755 -0.076960480754380 -0.690510732165257 + 29 0.222813308290939 0.091461382392780 0.705239228013593 + 29 -0.182560249722719 0.674370410975769 -0.231718538966219 + 29 -0.415816816910886 0.570197320847508 0.432306925618025 + 29 0.582132219905774 -0.412899537476110 -0.268765613147599 + 29 0.732069983865625 -0.560063607191745 -0.187362024788187 + 29 -0.374048262897356 0.254380047310266 0.521694072727898 + 29 0.076964214303375 0.723237895702236 0.645685802206716 + Velocity (bohr/fs) + 29 0.000528222373991 -0.000146705502953 -0.004247399632522 + 29 -0.007571155154380 -0.000201737491007 -0.004714020450166 + 29 -0.001686115363982 -0.008061096398303 -0.004656909620447 + 29 0.002469528135303 0.004334876603428 0.002511627544459 + 29 -0.012976705470382 -0.002707176786553 -0.004604506833195 + 29 0.001391383538933 -0.006455575140797 0.003035470064580 + 29 0.002840720313813 -0.004738386850617 -0.002476611150043 + 29 -0.000277670894687 -0.005984686061235 -0.004767889600379 + 29 -0.001463355579303 -0.010773581926632 0.008734922753302 + 29 -0.007850716596922 -0.008111204552875 0.007062759176729 + 29 -0.003173351128984 0.001346955241744 0.014046178308570 + 29 0.002176594851666 0.004810841492702 0.005964189235075 + 29 -0.000628427164432 -0.001262076874213 -0.002430235057870 + 29 -0.000952899784504 0.002427476975101 0.012760171457960 + 29 0.012416275800807 -0.001770867038043 -0.003587423990251 + 29 -0.003145717919430 -0.003585288130929 0.007179592277734 + 29 -0.003992583953676 0.005692199538811 0.000008985667689 + 29 -0.000375853442028 -0.000802866260551 -0.000491556029022 + 29 0.004566924765530 0.001873247224066 0.010015715478039 + 29 0.000926199781842 -0.006214320121591 0.005942039238163 + 29 0.000587589179803 -0.004280269103367 0.009036071612699 + 29 0.006971528971391 -0.004130659833480 0.004478339248491 + 29 -0.004045707674659 -0.009018704168952 0.007144599347909 + 29 0.000855469302783 0.011089980269291 -0.008398236083033 + 29 -0.000320462005906 0.004729805223021 0.007157821004107 + 29 0.001033943573648 -0.002284947243366 -0.009948870609350 + 29 0.001272720984157 0.005516045029328 -0.001993363920281 + 29 -0.002017354181029 -0.004698143794314 0.009116774280724 + 29 0.007787290221898 0.008233208077826 -0.003752513032602 + 29 0.004262131727821 0.004703813147842 -0.001105140908882 + 29 0.007638613757283 -0.001191858178177 -0.011449073277193 + 29 0.007165699776945 -0.003227880977651 -0.005206701759952 + 29 -0.000610254596456 -0.008381225159716 0.005680110303761 + 29 0.000293543646807 -0.002998627792350 0.006147377800037 + 29 0.001986479514562 -0.003454550493948 -0.009322472563149 + 29 -0.000626703460012 0.001561383363073 0.001594267643607 + 29 0.008734807664989 -0.001283020979362 0.002477415146550 + 29 -0.001588286399990 -0.001651223544593 -0.000311427694133 + 29 -0.001030555759575 -0.000088104227455 0.013195046373288 + 29 -0.002958660381819 -0.003380645696684 0.020897089973743 + 29 -0.000171958503457 0.004434178765653 0.011422624558808 + 29 0.003425259104746 -0.003142937380521 0.004059993898402 + 29 0.001356310822931 -0.000889627547137 0.010663690035714 + 29 -0.001605926327607 0.005706455141084 0.002585050909359 + 29 0.001166659585400 -0.006729635972471 0.014738724134938 + 29 0.003574918945987 -0.001426073820884 0.003210125349652 + 29 0.000563174296791 -0.001292603779092 0.008875872839023 + 29 0.008380369937140 -0.000373557070075 0.008520031067971 + 29 -0.000294110343355 0.000960888039341 -0.006150408953958 + 29 0.004227753513916 -0.006957943620968 -0.002482604194662 + 29 -0.010101130812967 0.004476151436393 -0.004614559342359 + 29 -0.006717831547285 -0.002106443538667 -0.003910552987888 + 29 0.006284181038553 0.004196533845569 -0.004029958892310 + 29 -0.006614911656846 0.007913480759544 0.001193907311846 + 29 -0.003419495201054 -0.001535856767239 -0.002990669231102 + 29 0.009225915103739 0.007657710099364 -0.001615062758681 + 29 0.007323137676040 0.003578582800842 -0.003839720115037 + 29 0.007092548086044 0.001031211877296 0.009412371619626 + 29 -0.006678455806083 -0.005101563160138 0.005978198052859 + 29 -0.002367653443685 0.003794121703348 -0.003226216332222 + 29 0.001392798822215 0.007794216830914 0.002301515476107 + 29 0.000397924617812 -0.003416843941915 -0.010622127487039 + 29 -0.002455590910597 0.001635354915294 0.002713178808007 + 29 0.003609449367857 0.006575507796458 -0.000217648823281 + 29 0.002709115413905 -0.000852827123357 -0.001955677446662 + 29 -0.003199595551120 0.007218167916112 0.005455726179668 + 29 -0.003193168179454 0.001685890237326 -0.004622596406701 + 29 0.002628773841862 0.000272179169439 0.006486248849382 + 29 0.000281222781526 -0.001532148641889 -0.001622639066660 + 29 -0.003373481636767 -0.004485714204867 -0.001344168375810 + 29 0.001238352473263 0.002781698719470 0.005138357874183 + 29 -0.003019816942787 -0.005683178179255 -0.001502622172722 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459067E+06 + 29 0.1661467156E+03 -0.1678721063E+04 0.1899786813E+02 + 29 0.1662167296E+03 -0.1678659471E+04 0.1899944811E+02 + 29 0.1661737607E+03 -0.1678548911E+04 0.1899989817E+02 + 29 0.1661954031E+03 -0.1678363048E+04 0.1900187698E+02 + 29 0.1662167515E+03 -0.1678399762E+04 0.1900042817E+02 + 29 0.1662417802E+03 -0.1678187260E+04 0.1900312746E+02 + 29 0.1661597135E+03 -0.1678666540E+04 0.1900169155E+02 + 29 0.1661702749E+03 -0.1678924545E+04 0.1899479030E+02 + 29 0.1662244096E+03 -0.1678530999E+04 0.1899908434E+02 + 29 0.1661698429E+03 -0.1679045789E+04 0.1899483817E+02 + 29 0.1662121980E+03 -0.1678243046E+04 0.1900204782E+02 + 29 0.1662260728E+03 -0.1678548701E+04 0.1900078318E+02 + 29 0.1661752338E+03 -0.1678345144E+04 0.1900059034E+02 + 29 0.1662288983E+03 -0.1678226025E+04 0.1900225089E+02 + 29 0.1662203822E+03 -0.1678671490E+04 0.1899804983E+02 + 29 0.1662417215E+03 -0.1678336310E+04 0.1900255132E+02 + 29 0.1662328674E+03 -0.1678462842E+04 0.1900082798E+02 + 29 0.1661300681E+03 -0.1678668903E+04 0.1900187758E+02 + 29 0.1661709694E+03 -0.1678716755E+04 0.1899730205E+02 + 29 0.1662185741E+03 -0.1678474062E+04 0.1899811103E+02 + 29 0.1661979127E+03 -0.1678413964E+04 0.1899940120E+02 + 29 0.1662163817E+03 -0.1678762470E+04 0.1899684241E+02 + 29 0.1661725918E+03 -0.1678837971E+04 0.1899838103E+02 + 29 0.1661776452E+03 -0.1678475619E+04 0.1900064708E+02 + 29 0.1661611173E+03 -0.1679035172E+04 0.1899355212E+02 + 29 0.1662491608E+03 -0.1678149609E+04 0.1900330223E+02 + 29 0.1662438801E+03 -0.1678201430E+04 0.1900090983E+02 + 29 0.1662251887E+03 -0.1678626231E+04 0.1899816487E+02 + 29 0.1662262078E+03 -0.1678056135E+04 0.1900499066E+02 + 29 0.1661505575E+03 -0.1678686723E+04 0.1899669418E+02 + 29 0.1662514624E+03 -0.1678290425E+04 0.1900135703E+02 + 29 0.1661432523E+03 -0.1678583405E+04 0.1900012785E+02 + 29 0.1661612025E+03 -0.1678521010E+04 0.1900096074E+02 + 29 0.1662486866E+03 -0.1678230568E+04 0.1900510571E+02 + 29 0.1662122281E+03 -0.1678458079E+04 0.1899822578E+02 + 29 0.1661840439E+03 -0.1678526671E+04 0.1899812082E+02 + 29 0.1662645757E+03 -0.1678503034E+04 0.1899810087E+02 + 29 0.1662818397E+03 -0.1678341784E+04 0.1900190591E+02 + 29 0.1661873434E+03 -0.1678417401E+04 0.1899827548E+02 + 29 0.1661783024E+03 -0.1678501656E+04 0.1900069868E+02 + 29 0.1661838831E+03 -0.1678511649E+04 0.1900214964E+02 + 29 0.1662014493E+03 -0.1678421373E+04 0.1899922350E+02 + 29 0.1661839468E+03 -0.1678479774E+04 0.1899830998E+02 + 29 0.1662405694E+03 -0.1678305429E+04 0.1900203434E+02 + 29 0.1661871808E+03 -0.1678605575E+04 0.1899832677E+02 + 29 0.1662150181E+03 -0.1678400125E+04 0.1900069229E+02 + 29 0.1661858699E+03 -0.1678432536E+04 0.1900084653E+02 + 29 0.1661486749E+03 -0.1678824058E+04 0.1899651819E+02 + 29 0.1662567130E+03 -0.1678014777E+04 0.1900258319E+02 + 29 0.1662169056E+03 -0.1678437605E+04 0.1899931972E+02 + 29 0.1662641550E+03 -0.1678342985E+04 0.1899885230E+02 + 29 0.1662674488E+03 -0.1678126171E+04 0.1900313520E+02 + 29 0.1662299354E+03 -0.1678294068E+04 0.1899987988E+02 + 29 0.1661477834E+03 -0.1678547065E+04 0.1899966411E+02 + 29 0.1661735972E+03 -0.1678442622E+04 0.1900006636E+02 + 29 0.1662322541E+03 -0.1678201528E+04 0.1900281390E+02 + 29 0.1662392418E+03 -0.1678198068E+04 0.1900139240E+02 + 29 0.1661491496E+03 -0.1678512373E+04 0.1899933905E+02 + 29 0.1661793422E+03 -0.1678720297E+04 0.1899815395E+02 + 29 0.1661614281E+03 -0.1678459916E+04 0.1900175183E+02 + 29 0.1662016427E+03 -0.1678441571E+04 0.1899946662E+02 + 29 0.1661685600E+03 -0.1678605110E+04 0.1899755202E+02 + 29 0.1662063026E+03 -0.1678283196E+04 0.1900391718E+02 + 29 0.1662134074E+03 -0.1678615386E+04 0.1899798102E+02 + 29 0.1662151324E+03 -0.1678425214E+04 0.1900016048E+02 + 29 0.1662206976E+03 -0.1678412299E+04 0.1899893414E+02 + 29 0.1662178739E+03 -0.1678074516E+04 0.1900447423E+02 + 29 0.1661999247E+03 -0.1678388968E+04 0.1899953550E+02 + 29 0.1661646084E+03 -0.1678649620E+04 0.1899807207E+02 + 29 0.1662348217E+03 -0.1678139041E+04 0.1900379370E+02 + 29 0.1662285251E+03 -0.1678564387E+04 0.1899842320E+02 + 29 0.1661909183E+03 -0.1678466163E+04 0.1899938582E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4700000000E+02, Etot,Ep,Ek (eV) = -0.3576741023E+06 -0.3576791342E+06 0.5031843259E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4700000000E+02 0.54067E+03 0.30000E+03 0.34896E+03 0.10000E+03 0.16401E+05 + TOTAL MOMENTUM + 0.18853E+01 -0.17668E+01 0.80147E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9462283813E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726898E+03 -0.171242E+01 0.178774E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.171244E+01 0.726819E+03 -0.352792E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.178789E+00 -0.352785E+00 0.728031E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630989069E-02 0.1090971374E-04 -0.1138999310E-05 + 0.1090971374E-04 -0.4630485371E-02 0.2247578878E-05 + -0.1138999310E-05 0.2247578878E-05 -0.4638207476E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997927584219574 0.998673876813356 0.001626917067016 1 1 1 + 29 0.158165688683174 0.173461500724559 0.988013516318747 1 1 1 + 29 0.158985481100614 0.989859380057720 0.245098403816956 1 1 1 + 29 0.007350519330733 0.165775729945221 0.260797984911271 1 1 1 + 29 0.984274515589215 0.999664256744922 0.483448726793055 1 1 1 + 29 0.163421771480980 0.157842131271695 0.499404063467868 1 1 1 + 29 0.173834626688539 0.993258836726376 0.738125514504247 1 1 1 + 29 0.003511812816135 0.163648707174549 0.735099578067922 1 1 1 + 29 0.996692716089835 0.319943491157606 0.012034327176944 1 1 1 + 29 0.153326618221885 0.487509303184173 0.017861342836087 1 1 1 + 29 0.170909572439296 0.334860355084985 0.276716551205807 1 1 1 + 29 0.005184808057635 0.509116759988612 0.259976542552692 1 1 1 + 29 0.000753621358548 0.333883386307283 0.505912125861023 1 1 1 + 29 0.162515632036436 0.498703603789727 0.522133012133130 1 1 1 + 29 0.183148051049226 0.333448170424762 0.740111176247407 1 1 1 + 29 0.991255769257215 0.490122108532622 0.758480796157005 1 1 1 + 29 0.995780144093091 0.677433933240114 0.994645815350158 1 1 1 + 29 0.162514115134183 0.827840699546867 0.995836496654543 1 1 1 + 29 0.173200796698481 0.667178623383892 0.270871703887279 1 1 1 + 29 0.996601828848090 0.827248583720769 0.262472855495497 1 1 1 + 29 0.997651131501571 0.660974602771738 0.515755361616201 1 1 1 + 29 0.179067246067751 0.831497062967081 0.501650400246981 1 1 1 + 29 0.156023667061339 0.656886460162079 0.765931268831629 1 1 1 + 29 0.998684737955279 0.846078895616826 0.731263106016694 1 1 1 + 29 0.336330634320895 0.010718285351733 0.012793338420073 1 1 1 + 29 0.506563286519751 0.159659043230129 0.976758000960704 1 1 1 + 29 0.506348992725769 0.997636424228473 0.239538099561039 1 1 1 + 29 0.325672344351687 0.166117922151139 0.267345794096804 1 1 1 + 29 0.341647852671828 0.006611850996983 0.496627459881694 1 1 1 + 29 0.510166949770677 0.174089706015178 0.493847066594431 1 1 1 + 29 0.511499579010284 0.994650109030426 0.727242405613412 1 1 1 + 29 0.340839695430345 0.157927039836753 0.747480449605762 1 1 1 + 29 0.327655949215315 0.319120373692301 0.016262663314015 1 1 1 + 29 0.501445872971507 0.494181768301489 0.013581701404084 1 1 1 + 29 0.505193053921742 0.329871425621769 0.228326097574208 1 1 1 + 29 0.331837930001057 0.502609278503064 0.258075661110983 1 1 1 + 29 0.343436065050082 0.338388489940582 0.497163683658449 1 1 1 + 29 0.493774856272969 0.491129442597959 0.507395525923690 1 1 1 + 29 0.503504769037591 0.337888035324975 0.767088796895011 1 1 1 + 29 0.336073530408799 0.495446897006579 0.781150341938864 1 1 1 + 29 0.339196655587048 0.675117762353701 0.022977994126161 1 1 1 + 29 0.505900652059751 0.831030875089517 0.015138031996981 1 1 1 + 29 0.496571428104013 0.667506101465376 0.266741081645260 1 1 1 + 29 0.334052771352003 0.840838182103025 0.263540179334315 1 1 1 + 29 0.338920680276653 0.656338890365310 0.522819254398656 1 1 1 + 29 0.498787281440205 0.837152436712105 0.498403033224208 1 1 1 + 29 0.494507728786928 0.660613144591292 0.768386401475052 1 1 1 + 29 0.346023962960345 0.834117243318262 0.762175659248453 1 1 1 + 29 0.661137543660161 0.002243065889276 0.983250322023618 1 1 1 + 29 0.836203501266090 0.159425169424579 0.004124353431311 1 1 1 + 29 0.822444413670002 0.006835725745902 0.234794543882887 1 1 1 + 29 0.654363822179419 0.165324230515998 0.242743099032758 1 1 1 + 29 0.675122262473486 0.006837685318036 0.491312923700493 1 1 1 + 29 0.826696602896938 0.172616285965169 0.502252755397098 1 1 1 + 29 0.823211391988943 0.992376035181888 0.742404229450724 1 1 1 + 29 0.674565585243307 0.178798313355366 0.756754692619223 1 1 1 + 29 0.677405648572103 0.330878935815306 0.997687512272630 1 1 1 + 29 0.845590252250999 0.499205549159423 0.015817181470319 1 1 1 + 29 0.820692506640848 0.324639824309244 0.250815881546909 1 1 1 + 29 0.660022097768747 0.506456434378743 0.238940086179551 1 1 1 + 29 0.661702936398702 0.344017216326005 0.513234391400913 1 1 1 + 29 0.836998701728651 0.496587180529933 0.483182575106299 1 1 1 + 29 0.835875612305991 0.340452759317259 0.755923096099041 1 1 1 + 29 0.666938198785633 0.509714763026496 0.739660750086868 1 1 1 + 29 0.674592226132812 0.665260258852723 0.989477712948801 1 1 1 + 29 0.832341195487909 0.840256522481474 0.014729507083104 1 1 1 + 29 0.829267582354760 0.673872583385457 0.242591755994745 1 1 1 + 29 0.663303222020897 0.838962069856974 0.263598737516891 1 1 1 + 29 0.673475634878113 0.660885979894978 0.495133728938372 1 1 1 + 29 0.836648241621527 0.822972946976292 0.497356999186727 1 1 1 + 29 0.832192235293988 0.672448072473276 0.762616291424897 1 1 1 + 29 0.665420272605827 0.834367980872407 0.756806068183674 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002072415780427 -0.001326123186644 0.001626917067016 1 1 1 + 29 0.158165688683173 0.173461500724559 -0.011986483681253 1 1 1 + 29 0.158985481100614 -0.010140619942280 0.245098403816957 1 1 1 + 29 0.007350519330733 0.165775729945221 0.260797984911271 1 1 1 + 29 -0.015725484410786 -0.000335743255078 0.483448726793055 1 1 1 + 29 0.163421771480980 0.157842131271695 0.499404063467867 1 1 1 + 29 0.173834626688538 -0.006741163273624 0.738125514504248 1 1 1 + 29 0.003511812816135 0.163648707174549 0.735099578067922 1 1 1 + 29 -0.003307283910165 0.319943491157606 0.012034327176945 1 1 1 + 29 0.153326618221885 0.487509303184173 0.017861342836087 1 1 1 + 29 0.170909572439296 0.334860355084985 0.276716551205807 1 1 1 + 29 0.005184808057636 0.509116759988613 0.259976542552692 1 1 1 + 29 0.000753621358548 0.333883386307283 0.505912125861022 1 1 1 + 29 0.162515632036436 0.498703603789728 0.522133012133131 1 1 1 + 29 0.183148051049227 0.333448170424764 0.740111176247407 1 1 1 + 29 -0.008744230742784 0.490122108532622 0.758480796157006 1 1 1 + 29 -0.004219855906909 0.677433933240114 -0.005354184649841 1 1 1 + 29 0.162514115134183 0.827840699546868 -0.004163503345458 1 1 1 + 29 0.173200796698480 0.667178623383893 0.270871703887279 1 1 1 + 29 -0.003398171151911 0.827248583720769 0.262472855495497 1 1 1 + 29 -0.002348868498427 0.660974602771739 0.515755361616201 1 1 1 + 29 0.179067246067751 0.831497062967081 0.501650400246980 1 1 1 + 29 0.156023667061339 0.656886460162079 0.765931268831629 1 1 1 + 29 -0.001315262044721 0.846078895616826 0.731263106016695 1 1 1 + 29 0.336330634320895 0.010718285351732 0.012793338420073 1 1 1 + 29 0.506563286519751 0.159659043230128 -0.023241999039295 1 1 1 + 29 0.506348992725769 -0.002363575771528 0.239538099561039 1 1 1 + 29 0.325672344351687 0.166117922151139 0.267345794096804 1 1 1 + 29 0.341647852671828 0.006611850996984 0.496627459881694 1 1 1 + 29 0.510166949770677 0.174089706015178 0.493847066594432 1 1 1 + 29 0.511499579010284 -0.005349890969574 0.727242405613412 1 1 1 + 29 0.340839695430344 0.157927039836754 0.747480449605763 1 1 1 + 29 0.327655949215315 0.319120373692300 0.016262663314014 1 1 1 + 29 0.501445872971508 0.494181768301490 0.013581701404085 1 1 1 + 29 0.505193053921742 0.329871425621770 0.228326097574208 1 1 1 + 29 0.331837930001057 0.502609278503064 0.258075661110982 1 1 1 + 29 0.343436065050082 0.338388489940582 0.497163683658448 1 1 1 + 29 0.493774856272970 0.491129442597958 0.507395525923690 1 1 1 + 29 0.503504769037591 0.337888035324975 0.767088796895011 1 1 1 + 29 0.336073530408799 0.495446897006579 0.781150341938863 1 1 1 + 29 0.339196655587048 0.675117762353701 0.022977994126162 1 1 1 + 29 0.505900652059751 0.831030875089516 0.015138031996981 1 1 1 + 29 0.496571428104013 0.667506101465377 0.266741081645261 1 1 1 + 29 0.334052771352003 0.840838182103025 0.263540179334315 1 1 1 + 29 0.338920680276652 0.656338890365309 0.522819254398657 1 1 1 + 29 0.498787281440205 0.837152436712105 0.498403033224208 1 1 1 + 29 0.494507728786929 0.660613144591293 0.768386401475051 1 1 1 + 29 0.346023962960345 0.834117243318263 0.762175659248453 1 1 1 + 29 0.661137543660160 0.002243065889276 -0.016749677976381 1 1 1 + 29 0.836203501266090 0.159425169424579 0.004124353431311 1 1 1 + 29 0.822444413670002 0.006835725745902 0.234794543882886 1 1 1 + 29 0.654363822179419 0.165324230515998 0.242743099032758 1 1 1 + 29 0.675122262473487 0.006837685318036 0.491312923700494 1 1 1 + 29 0.826696602896938 0.172616285965169 0.502252755397099 1 1 1 + 29 0.823211391988943 -0.007623964818112 0.742404229450724 1 1 1 + 29 0.674565585243307 0.178798313355366 0.756754692619222 1 1 1 + 29 0.677405648572103 0.330878935815306 -0.002312487727370 1 1 1 + 29 0.845590252250999 0.499205549159423 0.015817181470319 1 1 1 + 29 0.820692506640848 0.324639824309243 0.250815881546909 1 1 1 + 29 0.660022097768748 0.506456434378742 0.238940086179551 1 1 1 + 29 0.661702936398702 0.344017216326005 0.513234391400914 1 1 1 + 29 0.836998701728651 0.496587180529932 0.483182575106299 1 1 1 + 29 0.835875612305991 0.340452759317260 0.755923096099042 1 1 1 + 29 0.666938198785633 0.509714763026496 0.739660750086868 1 1 1 + 29 0.674592226132811 0.665260258852724 -0.010522287051199 1 1 1 + 29 0.832341195487909 0.840256522481473 0.014729507083103 1 1 1 + 29 0.829267582354760 0.673872583385457 0.242591755994745 1 1 1 + 29 0.663303222020896 0.838962069856974 0.263598737516891 1 1 1 + 29 0.673475634878113 0.660885979894978 0.495133728938372 1 1 1 + 29 0.836648241621526 0.822972946976292 0.497356999186726 1 1 1 + 29 0.832192235293988 0.672448072473276 0.762616291424897 1 1 1 + 29 0.665420272605826 0.834367980872407 0.756806068183674 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.257871690425201 -0.007728967832312 0.310638327760912 + 29 -0.526263081024937 0.908400913354773 -0.346061042838399 + 29 -0.410761455048731 -0.497037913772260 -0.207270980453147 + 29 0.646798149549809 -0.075034529819637 0.405456075163617 + 29 -0.438400508604616 -0.122084388306074 -0.402057095189613 + 29 -0.296141889628566 -0.136456467701985 -0.362422350406357 + 29 0.184877366852989 -0.339312685423353 -0.682414182439028 + 29 0.524199080050734 0.159478790044975 -0.534122394880823 + 29 0.096593259153113 -0.685974139012426 0.164741202301099 + 29 -0.691091176687472 -0.432145982641130 0.567577729724780 + 29 0.419453536921227 0.008118877056894 0.604467476971495 + 29 0.164910397742815 0.380217974350182 0.037823821929573 + 29 0.166763728658380 0.131142524765809 0.245322289117470 + 29 -0.501444906712803 -0.251188564347644 0.472871718405060 + 29 0.792180651844805 0.479462129087771 -0.435723584750727 + 29 -0.612749003484633 -0.558493985206423 -0.037704797817372 + 29 -0.076137166203694 0.504342506682845 -0.426302831262554 + 29 -0.357450961994904 -0.439975870475800 -0.149509940693488 + 29 0.268731926873874 -0.031613393210627 0.456197563373997 + 29 -0.501189092326627 -0.053113773575107 0.391616444769516 + 29 -0.161312700689571 -0.304026138654295 0.182572594605586 + 29 0.495038453286325 0.085649447959210 -0.529417783739987 + 29 -0.781771911261163 -0.308791760394631 0.165816076635166 + 29 -0.259794436469427 0.658770797567019 -0.729388937118309 + 29 0.424339913391466 0.647179462513764 0.385988108191248 + 29 0.428505776329741 -0.449629244257936 -0.712434095515148 + 29 0.486689241276037 -0.547469514628426 -0.633435093360197 + 29 -0.523255918242850 0.095206995016105 0.552325554728832 + 29 0.226256020102333 0.416472436959023 -0.064534567986984 + 29 0.476640691333119 0.193086228792847 -0.491483447304283 + 29 0.413938584674485 -0.692017187878020 -0.640900427514818 + 29 0.273461194023086 -0.562155082021763 0.170905037754724 + 29 -0.259139414610770 -0.555817149501535 0.423208989990090 + 29 0.160714013551110 -0.672628405485164 0.398256050955142 + 29 0.327359977811502 0.039222162779133 -0.894149060356764 + 29 0.014255659506749 0.290112086563055 0.327652946173255 + 29 0.240463045409656 0.584439047524894 -0.415285014306295 + 29 -0.590482422160201 -0.780586774652540 0.177771495112382 + 29 0.317352140240084 0.271065737580471 0.334631436637785 + 29 0.412347916511434 -0.305418438804454 0.248598798613993 + 29 0.575383681607980 0.523179902100334 0.515112358267014 + 29 0.178725581374973 -0.015794417347899 0.443879663207661 + 29 -0.290163156607490 0.034513187558277 0.172854937394822 + 29 -0.118771191516377 0.329038378512238 0.668285319579854 + 29 0.503898082279898 -0.501718354277860 0.095880324643840 + 29 -0.308051287045827 0.580197708373772 -0.215873123703794 + 29 -0.590290858641929 -0.296399517089565 0.314180927171898 + 29 0.613676875013263 -0.076318337970156 0.091509463115403 + 29 -0.438020099085363 0.206782348769600 -0.539328353615364 + 29 0.025447735618472 -0.337584605658565 0.568146158326080 + 29 -0.551778313791633 0.184870971439508 -0.730081288192891 + 29 -0.888954469411949 -0.109061382284868 0.170782514684375 + 29 0.475893047869980 0.354737714116741 -0.288043835729344 + 29 -0.306646001472429 -0.034706342533071 0.112944651377138 + 29 -0.695575729420217 -0.662690912876228 -0.256485281813311 + 29 0.195497866385377 0.723603800430476 0.649761226419686 + 29 0.421969829776887 -0.606641587007584 -0.054628340225188 + 29 0.612554217571321 0.013157345823280 0.138806173299584 + 29 -0.661501541779066 -0.369757624281630 -0.221170664530212 + 29 -0.644990414697848 0.474536437316544 -0.581890053658659 + 29 -0.395608058433065 0.350662327397425 0.661474409841633 + 29 0.385396163725898 -0.132328520147171 -0.434313287449889 + 29 0.179837371599247 0.478565947218274 0.221541236070662 + 29 -0.246260209032397 0.555699190177588 -0.710410716493858 + 29 0.633760459061744 -0.077501783383777 -0.699719751517033 + 29 0.216466043078572 0.110167400568990 0.721791054944243 + 29 -0.186046179442759 0.672938351184393 -0.248167677223526 + 29 -0.389554496994732 0.568414565425089 0.444827793349096 + 29 0.571530593811449 -0.408090077125198 -0.279639103287620 + 29 0.722065670782174 -0.554713278602377 -0.199129443242766 + 29 -0.378091702467998 0.249003944638582 0.532574311081555 + 29 0.066306333449072 0.715620191018657 0.637539204059534 + Velocity (bohr/fs) + 29 0.000556489904328 -0.000131429181073 -0.003990356532080 + 29 -0.006815021954817 -0.000434103442161 -0.004235356928163 + 29 -0.001432914509043 -0.007272838787481 -0.004225259506678 + 29 0.002091296711832 0.004008848376080 0.002194294023605 + 29 -0.011803274731934 -0.002457660839324 -0.004116683081995 + 29 0.001362856691466 -0.005892400784825 0.002889003088808 + 29 0.002556039014535 -0.004261401602840 -0.002088422236526 + 29 -0.000398261434839 -0.005543803528730 -0.004232622355629 + 29 -0.001368152001149 -0.009714328376511 0.007982981714589 + 29 -0.007024011053428 -0.007332811337260 0.006333468957255 + 29 -0.003035842338686 0.001235295536119 0.012739980666429 + 29 0.001952343114519 0.004314529338029 0.005469218003439 + 29 -0.000622923231820 -0.001196996803851 -0.002305424125202 + 29 -0.000738041243124 0.002301672093376 0.011596065614948 + 29 0.011192477532576 -0.001756377717377 -0.003176538729864 + 29 -0.002721180218478 -0.003139168876081 0.006608825970008 + 29 -0.003648347022925 0.005090585780453 0.000125295963691 + 29 -0.000246494632382 -0.000615429605448 -0.000409369924580 + 29 0.004122704484799 0.001730895395083 0.009077044956205 + 29 0.000988942667464 -0.005694706854084 0.005351834593424 + 29 0.000586029484414 -0.003851027199706 0.008251996043598 + 29 0.006267929434971 -0.003820289179218 0.004258985895102 + 29 -0.003502864575962 -0.008203387701394 0.006515832746968 + 29 0.000857684822218 0.010012138739514 -0.007517669565049 + 29 -0.000410828613377 0.004167128966138 0.006472980401619 + 29 0.000829618889836 -0.001974304862958 -0.008945497557349 + 29 0.001034781965744 0.005222299214695 -0.001656964916805 + 29 -0.001708437605585 -0.004346926670035 0.008227055069378 + 29 0.007094531385360 0.007456268381610 -0.003432497287094 + 29 0.003782590695563 0.004267856175218 -0.000880749036645 + 29 0.006903187839698 -0.000906929636671 -0.010345108778368 + 29 0.006510727092822 -0.002810261890953 -0.004833046144177 + 29 -0.000485888570467 -0.007545938350004 0.005100467773811 + 29 0.000226061383330 -0.002573110564912 0.005538531318880 + 29 0.001734149990649 -0.003184237885727 -0.008321423342906 + 29 -0.000578601614676 0.001356457808953 0.001372940178776 + 29 0.007960330845851 -0.001340866663306 0.002392152536332 + 29 -0.001297847712811 -0.001301654778770 -0.000339149789440 + 29 -0.001035817105902 -0.000158432132440 0.012036499633194 + 29 -0.002834045882713 -0.003023664963160 0.019133494274702 + 29 -0.000317455594457 0.003930841352761 0.010353746997410 + 29 0.003096551906486 -0.002884388752420 0.003605191157420 + 29 0.001328724923070 -0.000828226111482 0.009751134724724 + 29 -0.001446152505090 0.005153026020382 0.002190347639478 + 29 0.000933311502731 -0.006045797393497 0.013515122616282 + 29 0.003372040707724 -0.001469999517658 0.003011382294236 + 29 0.000681061725809 -0.001103598614283 0.008068134274350 + 29 0.007532132406783 -0.000323477532073 0.007803834927775 + 29 -0.000147955915273 0.000826406186715 -0.005501921493617 + 29 0.003879148903607 -0.006302793385290 -0.002437305103498 + 29 -0.009132934000206 0.004060793788990 -0.004039716852848 + 29 -0.005929994313757 -0.001907896666682 -0.003638072080370 + 29 0.005645032550391 0.003758538433824 -0.003624327746974 + 29 -0.005995857954533 0.007282175622239 0.001066258542479 + 29 -0.002949611271621 -0.001228362158415 -0.002677738849938 + 29 0.008426913428828 0.006838854536219 -0.001663950533394 + 29 0.006612618536264 0.003455762758481 -0.003515575575236 + 29 0.006347903614998 0.000946341981678 0.008610552133128 + 29 -0.005954189979793 -0.004585211104759 0.005558024983600 + 29 -0.001999142713022 0.003357173595046 -0.002805086329854 + 29 0.001392161482616 0.007064539564545 0.001931311552775 + 29 0.000259586391157 -0.003104716623021 -0.009643786523747 + 29 -0.002309919784222 0.001368790449903 0.002432564569338 + 29 0.003385336250334 0.005890866986448 -0.000003878279504 + 29 0.002314972045045 -0.000762248154248 -0.001605373491085 + 29 -0.002999984110323 0.006603707035099 0.004815864958436 + 29 -0.002882887317665 0.001363422687259 -0.004180812388573 + 29 0.002525946549658 0.000093345066541 0.005838308113425 + 29 0.000099582085709 -0.001294616533764 -0.001415268393059 + 29 -0.003299414171258 -0.003967674308230 -0.001181717098984 + 29 0.001241215582505 0.002486313228182 0.004575597502516 + 29 -0.002794077720595 -0.005419270314308 -0.001557099703563 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459071E+06 + 29 0.1661481408E+03 -0.1678734157E+04 0.1899789000E+02 + 29 0.1662195942E+03 -0.1678674855E+04 0.1899945300E+02 + 29 0.1661741930E+03 -0.1678560219E+04 0.1899990215E+02 + 29 0.1661955412E+03 -0.1678364128E+04 0.1900191624E+02 + 29 0.1662176465E+03 -0.1678423064E+04 0.1900050720E+02 + 29 0.1662431596E+03 -0.1678172869E+04 0.1900316577E+02 + 29 0.1661608380E+03 -0.1678672389E+04 0.1900183395E+02 + 29 0.1661714097E+03 -0.1678925495E+04 0.1899456743E+02 + 29 0.1662303327E+03 -0.1678581100E+04 0.1899940694E+02 + 29 0.1661711333E+03 -0.1679013957E+04 0.1899456158E+02 + 29 0.1662126417E+03 -0.1678290825E+04 0.1900230167E+02 + 29 0.1662298265E+03 -0.1678518875E+04 0.1900070245E+02 + 29 0.1661750681E+03 -0.1678354244E+04 0.1900062473E+02 + 29 0.1662329704E+03 -0.1678234727E+04 0.1900238464E+02 + 29 0.1662236381E+03 -0.1678657750E+04 0.1899781900E+02 + 29 0.1662412825E+03 -0.1678312707E+04 0.1900238801E+02 + 29 0.1662349902E+03 -0.1678454859E+04 0.1900079583E+02 + 29 0.1661303684E+03 -0.1678652563E+04 0.1900186244E+02 + 29 0.1661732164E+03 -0.1678723431E+04 0.1899728604E+02 + 29 0.1662193045E+03 -0.1678485523E+04 0.1899797379E+02 + 29 0.1661993292E+03 -0.1678445706E+04 0.1899952247E+02 + 29 0.1662187854E+03 -0.1678762254E+04 0.1899673683E+02 + 29 0.1661764502E+03 -0.1678840311E+04 0.1899850651E+02 + 29 0.1661805840E+03 -0.1678482411E+04 0.1900063062E+02 + 29 0.1661630188E+03 -0.1679051467E+04 0.1899352252E+02 + 29 0.1662518769E+03 -0.1678136756E+04 0.1900343273E+02 + 29 0.1662434419E+03 -0.1678196240E+04 0.1900077333E+02 + 29 0.1662305095E+03 -0.1678631953E+04 0.1899823763E+02 + 29 0.1662321485E+03 -0.1678078045E+04 0.1900533931E+02 + 29 0.1661515428E+03 -0.1678658911E+04 0.1899646722E+02 + 29 0.1662537009E+03 -0.1678236574E+04 0.1900112214E+02 + 29 0.1661446136E+03 -0.1678588514E+04 0.1900029848E+02 + 29 0.1661610057E+03 -0.1678543939E+04 0.1900108166E+02 + 29 0.1662551590E+03 -0.1678213801E+04 0.1900525300E+02 + 29 0.1662157630E+03 -0.1678467438E+04 0.1899814835E+02 + 29 0.1661834910E+03 -0.1678537422E+04 0.1899798421E+02 + 29 0.1662681846E+03 -0.1678537285E+04 0.1899823250E+02 + 29 0.1662826719E+03 -0.1678342422E+04 0.1900185885E+02 + 29 0.1661879938E+03 -0.1678428225E+04 0.1899814125E+02 + 29 0.1661792917E+03 -0.1678452113E+04 0.1900033931E+02 + 29 0.1661853979E+03 -0.1678511123E+04 0.1900223447E+02 + 29 0.1662007455E+03 -0.1678421530E+04 0.1899908228E+02 + 29 0.1661849588E+03 -0.1678489120E+04 0.1899832355E+02 + 29 0.1662424569E+03 -0.1678301525E+04 0.1900199679E+02 + 29 0.1661883196E+03 -0.1678614883E+04 0.1899825984E+02 + 29 0.1662161296E+03 -0.1678402648E+04 0.1900066798E+02 + 29 0.1661877871E+03 -0.1678440360E+04 0.1900095431E+02 + 29 0.1661492237E+03 -0.1678827159E+04 0.1899636779E+02 + 29 0.1662569824E+03 -0.1678026117E+04 0.1900273244E+02 + 29 0.1662197281E+03 -0.1678442966E+04 0.1899934707E+02 + 29 0.1662715451E+03 -0.1678397278E+04 0.1899927729E+02 + 29 0.1662718956E+03 -0.1678133473E+04 0.1900330468E+02 + 29 0.1662351320E+03 -0.1678306961E+04 0.1899997587E+02 + 29 0.1661510110E+03 -0.1678504545E+04 0.1899955054E+02 + 29 0.1661750579E+03 -0.1678454363E+04 0.1900017748E+02 + 29 0.1662347061E+03 -0.1678156120E+04 0.1900268630E+02 + 29 0.1662400325E+03 -0.1678185930E+04 0.1900129433E+02 + 29 0.1661498682E+03 -0.1678507586E+04 0.1899928921E+02 + 29 0.1661818515E+03 -0.1678730157E+04 0.1899821860E+02 + 29 0.1661636979E+03 -0.1678453445E+04 0.1900179978E+02 + 29 0.1662021006E+03 -0.1678426347E+04 0.1899940242E+02 + 29 0.1661705442E+03 -0.1678600174E+04 0.1899738503E+02 + 29 0.1662083279E+03 -0.1678267790E+04 0.1900400466E+02 + 29 0.1662138571E+03 -0.1678599858E+04 0.1899777869E+02 + 29 0.1662191896E+03 -0.1678415956E+04 0.1900022330E+02 + 29 0.1662215153E+03 -0.1678408974E+04 0.1899878155E+02 + 29 0.1662206889E+03 -0.1678069673E+04 0.1900463360E+02 + 29 0.1662009248E+03 -0.1678381646E+04 0.1899953048E+02 + 29 0.1661669789E+03 -0.1678647722E+04 0.1899817609E+02 + 29 0.1662359376E+03 -0.1678134685E+04 0.1900388869E+02 + 29 0.1662303397E+03 -0.1678547422E+04 0.1899827379E+02 + 29 0.1661911511E+03 -0.1678467891E+04 0.1899936424E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4800000000E+02, Etot,Ep,Ek (eV) = -0.3576749598E+06 -0.3576790060E+06 0.4046191496E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4800000000E+02 0.43476E+03 0.30000E+03 0.35074E+03 0.10000E+03 0.16836E+05 + TOTAL MOMENTUM + 0.17150E+01 -0.16068E+01 0.72901E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1001646355E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726749E+03 -0.176276E+01 0.198997E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.176274E+01 0.726734E+03 -0.370462E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.199038E+00 -0.370456E+00 0.727876E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630042301E-02 0.1123029327E-04 -0.1267918573E-05 + 0.1123029327E-04 -0.4629946106E-02 0.2360155237E-05 + -0.1267918573E-05 0.2360155237E-05 -0.4637220769E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997955210541723 0.998667831767498 0.001345898236510 1 1 1 + 29 0.157853110740004 0.173435007833953 0.987722327048203 1 1 1 + 29 0.158921856227180 0.989525352595680 0.244806462585065 1 1 1 + 29 0.007443047401847 0.165962287524952 0.260946476304159 1 1 1 + 29 0.983729840521092 0.999551060531592 0.483166385191294 1 1 1 + 29 0.163487085218311 0.157569644141682 0.499608961570759 1 1 1 + 29 0.173951949398948 0.993063454767374 0.737987295820408 1 1 1 + 29 0.003489668055202 0.163390328889590 0.734810550446655 1 1 1 + 29 0.996628551094854 0.319497485089963 0.012588283545766 1 1 1 + 29 0.153005493845618 0.487172039182596 0.018296256509616 1 1 1 + 29 0.170765760990555 0.334917623045387 0.277597025734210 1 1 1 + 29 0.005274255397515 0.509314321522802 0.260356850026367 1 1 1 + 29 0.000723548830037 0.333826922445778 0.505749077270875 1 1 1 + 29 0.162484886919880 0.498812169728717 0.522935239888981 1 1 1 + 29 0.183661909407577 0.333363314018849 0.739894629564272 1 1 1 + 29 0.991133773090165 0.489980336186968 0.758941221716212 1 1 1 + 29 0.995611372223792 0.677666640780297 0.994659005610369 1 1 1 + 29 0.162505174308706 0.827815214748947 0.995809568231991 1 1 1 + 29 0.173390235555655 0.667259167634335 0.271498761226477 1 1 1 + 29 0.996651223760357 0.826984688295966 0.262841283557510 1 1 1 + 29 0.997679453859063 0.660798017917498 0.516327856751005 1 1 1 + 29 0.179354654027368 0.831319181421472 0.501952411252751 1 1 1 + 29 0.155866577477555 0.656507934478512 0.766383087924039 1 1 1 + 29 0.998726354860771 0.846538911869783 0.730747458079159 1 1 1 + 29 0.336308604202114 0.010907141109936 0.013239866734925 1 1 1 + 29 0.506598791066004 0.159570566397394 0.976142786362819 1 1 1 + 29 0.506393611404120 0.997882594230951 0.239429400555920 1 1 1 + 29 0.325596719776537 0.165915534859233 0.267912677297661 1 1 1 + 29 0.341975497925385 0.006954953632351 0.496389205428785 1 1 1 + 29 0.510339152528809 0.174286409354428 0.493790910828852 1 1 1 + 29 0.511817033288741 0.994612858284273 0.726529016374647 1 1 1 + 29 0.341139918987773 0.157800556218870 0.747142237146998 1 1 1 + 29 0.327635212142467 0.318774083624454 0.016613262953926 1 1 1 + 29 0.501455240404928 0.494067061849348 0.013963055543558 1 1 1 + 29 0.505271240646047 0.329723384892499 0.227756228609336 1 1 1 + 29 0.331810979994560 0.502670198468602 0.258167794860572 1 1 1 + 29 0.343803789012425 0.338322182002688 0.497334550867568 1 1 1 + 29 0.493718755178523 0.491074493310806 0.507370054783076 1 1 1 + 29 0.503454483565565 0.337878788931846 0.767923131657932 1 1 1 + 29 0.335939133111519 0.495308716166979 0.782479589523017 1 1 1 + 29 0.339177902988533 0.675296519557695 0.023693303196020 1 1 1 + 29 0.506043100613557 0.830897133518957 0.015384331030199 1 1 1 + 29 0.496635116154085 0.667467425908510 0.267418031407325 1 1 1 + 29 0.333986491690575 0.841075012273900 0.263685640992314 1 1 1 + 29 0.338960469894018 0.656061837268294 0.523759016500585 1 1 1 + 29 0.498945915898862 0.837080165918842 0.498614913796806 1 1 1 + 29 0.494543458938994 0.660564002659332 0.768944718724537 1 1 1 + 29 0.346369208022258 0.834102765455651 0.762717913112732 1 1 1 + 29 0.661133738616989 0.002279970783282 0.982872994988872 1 1 1 + 29 0.836383337872491 0.159135043270341 0.003948740896997 1 1 1 + 29 0.822024449808365 0.007022877629265 0.234520998204002 1 1 1 + 29 0.654094849061874 0.165236455461576 0.242488068186346 1 1 1 + 29 0.675380898287137 0.007009623790864 0.491063659093458 1 1 1 + 29 0.826420504078429 0.172954462614800 0.502325792123056 1 1 1 + 29 0.823079374134779 0.992323663213348 0.742220524654251 1 1 1 + 29 0.674955275498366 0.179110618219591 0.756632056614089 1 1 1 + 29 0.677709562668724 0.331043542042566 0.997443371027149 1 1 1 + 29 0.845880550247546 0.499249372831830 0.016415093918565 1 1 1 + 29 0.820420821233701 0.324429628512414 0.251205085575798 1 1 1 + 29 0.659933833531435 0.506608910083260 0.238750927881914 1 1 1 + 29 0.661770305127965 0.344342600420279 0.513361893344123 1 1 1 + 29 0.837008054800640 0.496444028857757 0.482515838352395 1 1 1 + 29 0.835767162239961 0.340512934644255 0.756090100977603 1 1 1 + 29 0.667097018427651 0.509984249250889 0.739667926804788 1 1 1 + 29 0.674695225113139 0.665225427822858 0.989373299954549 1 1 1 + 29 0.832200466569607 0.840562201954477 0.015057166151776 1 1 1 + 29 0.829135100203168 0.673931151315485 0.242303337347215 1 1 1 + 29 0.663423162483658 0.838962429432672 0.264000470488232 1 1 1 + 29 0.673476262111502 0.660828754161452 0.495038145494628 1 1 1 + 29 0.836490084252418 0.822792700874730 0.497276828973828 1 1 1 + 29 0.832252476873328 0.672561711387234 0.762929209252114 1 1 1 + 29 0.665290148245787 0.834111495236167 0.756690998016261 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002044789458277 -0.001332168232502 0.001345898236510 1 1 1 + 29 0.157853110740003 0.173435007833953 -0.012277672951798 1 1 1 + 29 0.158921856227180 -0.010474647404320 0.244806462585065 1 1 1 + 29 0.007443047401846 0.165962287524952 0.260946476304158 1 1 1 + 29 -0.016270159478910 -0.000448939468408 0.483166385191293 1 1 1 + 29 0.163487085218311 0.157569644141681 0.499608961570759 1 1 1 + 29 0.173951949398947 -0.006936545232625 0.737987295820409 1 1 1 + 29 0.003489668055202 0.163390328889590 0.734810550446656 1 1 1 + 29 -0.003371448905146 0.319497485089963 0.012588283545766 1 1 1 + 29 0.153005493845618 0.487172039182595 0.018296256509616 1 1 1 + 29 0.170765760990555 0.334917623045387 0.277597025734211 1 1 1 + 29 0.005274255397516 0.509314321522802 0.260356850026366 1 1 1 + 29 0.000723548830037 0.333826922445778 0.505749077270874 1 1 1 + 29 0.162484886919880 0.498812169728717 0.522935239888982 1 1 1 + 29 0.183661909407577 0.333363314018851 0.739894629564273 1 1 1 + 29 -0.008866226909834 0.489980336186968 0.758941221716212 1 1 1 + 29 -0.004388627776207 0.677666640780297 -0.005340994389630 1 1 1 + 29 0.162505174308706 0.827815214748947 -0.004190431768010 1 1 1 + 29 0.173390235555654 0.667259167634335 0.271498761226477 1 1 1 + 29 -0.003348776239644 0.826984688295966 0.262841283557510 1 1 1 + 29 -0.002320546140936 0.660798017917499 0.516327856751004 1 1 1 + 29 0.179354654027369 0.831319181421473 0.501952411252750 1 1 1 + 29 0.155866577477554 0.656507934478512 0.766383087924039 1 1 1 + 29 -0.001273645139229 0.846538911869783 0.730747458079159 1 1 1 + 29 0.336308604202114 0.010907141109935 0.013239866734925 1 1 1 + 29 0.506598791066003 0.159570566397393 -0.023857213637181 1 1 1 + 29 0.506393611404121 -0.002117405769049 0.239429400555920 1 1 1 + 29 0.325596719776536 0.165915534859233 0.267912677297661 1 1 1 + 29 0.341975497925385 0.006954953632352 0.496389205428785 1 1 1 + 29 0.510339152528809 0.174286409354428 0.493790910828852 1 1 1 + 29 0.511817033288741 -0.005387141715727 0.726529016374647 1 1 1 + 29 0.341139918987772 0.157800556218870 0.747142237146999 1 1 1 + 29 0.327635212142468 0.318774083624454 0.016613262953926 1 1 1 + 29 0.501455240404930 0.494067061849348 0.013963055543558 1 1 1 + 29 0.505271240646047 0.329723384892499 0.227756228609337 1 1 1 + 29 0.331810979994559 0.502670198468602 0.258167794860571 1 1 1 + 29 0.343803789012425 0.338322182002688 0.497334550867567 1 1 1 + 29 0.493718755178525 0.491074493310806 0.507370054783076 1 1 1 + 29 0.503454483565565 0.337878788931847 0.767923131657932 1 1 1 + 29 0.335939133111519 0.495308716166979 0.782479589523016 1 1 1 + 29 0.339177902988533 0.675296519557695 0.023693303196020 1 1 1 + 29 0.506043100613556 0.830897133518957 0.015384331030199 1 1 1 + 29 0.496635116154086 0.667467425908510 0.267418031407325 1 1 1 + 29 0.333986491690575 0.841075012273900 0.263685640992313 1 1 1 + 29 0.338960469894017 0.656061837268293 0.523759016500585 1 1 1 + 29 0.498945915898862 0.837080165918842 0.498614913796805 1 1 1 + 29 0.494543458938994 0.660564002659332 0.768944718724537 1 1 1 + 29 0.346369208022258 0.834102765455651 0.762717913112732 1 1 1 + 29 0.661133738616987 0.002279970783282 -0.017127005011127 1 1 1 + 29 0.836383337872491 0.159135043270341 0.003948740896997 1 1 1 + 29 0.822024449808365 0.007022877629265 0.234520998204002 1 1 1 + 29 0.654094849061873 0.165236455461576 0.242488068186345 1 1 1 + 29 0.675380898287138 0.007009623790864 0.491063659093458 1 1 1 + 29 0.826420504078429 0.172954462614799 0.502325792123057 1 1 1 + 29 0.823079374134779 -0.007676336786652 0.742220524654251 1 1 1 + 29 0.674955275498366 0.179110618219591 0.756632056614088 1 1 1 + 29 0.677709562668724 0.331043542042566 -0.002556628972851 1 1 1 + 29 0.845880550247546 0.499249372831829 0.016415093918566 1 1 1 + 29 0.820420821233701 0.324429628512414 0.251205085575798 1 1 1 + 29 0.659933833531435 0.506608910083260 0.238750927881915 1 1 1 + 29 0.661770305127965 0.344342600420279 0.513361893344124 1 1 1 + 29 0.837008054800639 0.496444028857756 0.482515838352396 1 1 1 + 29 0.835767162239961 0.340512934644256 0.756090100977604 1 1 1 + 29 0.667097018427651 0.509984249250889 0.739667926804788 1 1 1 + 29 0.674695225113138 0.665225427822859 -0.010626700045451 1 1 1 + 29 0.832200466569608 0.840562201954476 0.015057166151776 1 1 1 + 29 0.829135100203168 0.673931151315485 0.242303337347215 1 1 1 + 29 0.663423162483657 0.838962429432672 0.264000470488232 1 1 1 + 29 0.673476262111502 0.660828754161453 0.495038145494627 1 1 1 + 29 0.836490084252417 0.822792700874729 0.497276828973828 1 1 1 + 29 0.832252476873328 0.672561711387234 0.762929209252114 1 1 1 + 29 0.665290148245787 0.834111495236166 0.756690998016261 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.255011534951031 -0.000239518364968 0.292199706135349 + 29 -0.554583996293608 0.914548350997108 -0.343568517333813 + 29 -0.392046863720366 -0.517498277799102 -0.234786075987123 + 29 0.647900176801967 -0.038609161382101 0.394879168159265 + 29 -0.453852679369958 -0.149313626069243 -0.381225703868930 + 29 -0.282621702237033 -0.130947699252492 -0.360344243933949 + 29 0.165558821349720 -0.350511394789422 -0.688195518815757 + 29 0.531768243427372 0.148149705804379 -0.532183791991368 + 29 0.111651407380223 -0.719155561137392 0.188040638386020 + 29 -0.702128247085902 -0.430477740974587 0.571272756525570 + 29 0.385227589104398 0.010042745214321 0.623573675912741 + 29 0.156274056605862 0.377583852164878 0.037843937385691 + 29 0.169842004488299 0.123233751858429 0.212041424947459 + 29 -0.503459231603284 -0.233938287282346 0.500874335197379 + 29 0.816157075558317 0.492567209568639 -0.443394077386199 + 29 -0.611339785315700 -0.550626074656247 -0.023777451718689 + 29 -0.086188895591753 0.504042056348906 -0.429896832807865 + 29 -0.355081971354994 -0.433752772155360 -0.142596885456358 + 29 0.273720736053836 -0.020661208797430 0.462305143474021 + 29 -0.501313233335583 -0.055953694119735 0.400490019908550 + 29 -0.148765786045346 -0.319392672844086 0.191966144455811 + 29 0.493454479206230 0.070485195861199 -0.532262306012705 + 29 -0.789038937223612 -0.330132506388325 0.153840303429491 + 29 -0.262443139600245 0.694817680794272 -0.747277282656768 + 29 0.425311541176869 0.644029319133628 0.407833877929213 + 29 0.418990369640430 -0.436744943550674 -0.725324836643531 + 29 0.482337185701817 -0.516464210649667 -0.638389427493399 + 29 -0.519517173503509 0.065180487457329 0.580821080632219 + 29 0.235611782482402 0.455487487637147 -0.080636464279371 + 29 0.461395750788629 0.187010846295802 -0.498649380871962 + 29 0.418268340217185 -0.704997502102186 -0.664074993859724 + 29 0.291297947849943 -0.560821572501063 0.152590287270472 + 29 -0.236045597019161 -0.550635145654458 0.417929321956648 + 29 0.159799249054036 -0.695356221450464 0.404189475779690 + 29 0.328499987018700 0.042679519544567 -0.915613510007879 + 29 0.020663741623775 0.299085140963983 0.318750691067119 + 29 0.249501034193983 0.576020735191987 -0.403221508247672 + 29 -0.598906695638488 -0.779185131301810 0.153518632264236 + 29 0.304160139683858 0.248595843014328 0.375245880614816 + 29 0.401777397848631 -0.331421047226219 0.273842966851731 + 29 0.569705262080326 0.529551372507014 0.526979874780369 + 29 0.174166265152880 -0.026982023579802 0.427710453800523 + 29 -0.268854096099226 0.026499267435845 0.189093940165361 + 29 -0.145562387896874 0.336269690032024 0.664911808185437 + 29 0.502920144475663 -0.505415611097287 0.105396516989200 + 29 -0.289713700530066 0.579932698266629 -0.196413070629287 + 29 -0.584855378488936 -0.281471206370276 0.316433710573442 + 29 0.626882417203033 -0.084805741476634 0.100361825158662 + 29 -0.423689352604554 0.211425603269649 -0.537876072251022 + 29 0.041273081667989 -0.362232738007613 0.565130824572404 + 29 -0.584758420089615 0.183792270197015 -0.733957448257036 + 29 -0.903803001213710 -0.121580870483989 0.187531375929515 + 29 0.488844942217215 0.358213838958621 -0.297085933610544 + 29 -0.327624508093244 -0.016038091799021 0.116079893526128 + 29 -0.692746069227901 -0.658656849259753 -0.262158832446610 + 29 0.223482382103232 0.741898781436871 0.636192563568899 + 29 0.427791540292405 -0.600036922354447 -0.079054602294227 + 29 0.620280845932643 0.028279539674351 0.151879458179446 + 29 -0.667158496437705 -0.369348618022876 -0.189363074463345 + 29 -0.653536191584738 0.488697304320221 -0.589378342132524 + 29 -0.372030248747307 0.351364174099983 0.651990338404232 + 29 0.386913131583673 -0.147488977156855 -0.466109427202148 + 29 0.149145785597093 0.464155704672202 0.229823082883365 + 29 -0.237105365127890 0.573701135578944 -0.710190542075073 + 29 0.636802876519578 -0.079666333204636 -0.711675349471448 + 29 0.211866062102186 0.130539219073729 0.736619404634899 + 29 -0.193882727417004 0.672885299396019 -0.265647179340492 + 29 -0.363434528446451 0.562459137167405 0.458444514274206 + 29 0.561772006381772 -0.402336450451909 -0.289655410922434 + 29 0.712547841511932 -0.551898297034041 -0.210414336077730 + 29 -0.384269162356953 0.244717530002746 0.541393585472670 + 29 0.055177636146262 0.705026252036771 0.629507295598096 + Velocity (bohr/fs) + 29 0.000576468161390 -0.000118463228282 -0.003712412935868 + 29 -0.006051238618301 -0.000644595652827 -0.003758232098753 + 29 -0.001193482127693 -0.006476775916662 -0.003782960142285 + 29 0.001725000117067 0.003662222851793 0.001886411043156 + 29 -0.010614645208243 -0.002198438420288 -0.003637451351637 + 29 0.001319005534031 -0.005323402434808 0.002726993089856 + 29 0.002277101419641 -0.003781897034654 -0.001711986791561 + 29 -0.000506928561479 -0.005085069954827 -0.003704146363535 + 29 -0.001273067693879 -0.008644176397132 0.007213407593427 + 29 -0.006198556255711 -0.006552139445030 0.005605247659517 + 29 -0.002871786542260 0.001121200816625 0.011420724142942 + 29 0.001731955421274 0.003820912984249 0.004964718105093 + 29 -0.000612752360581 -0.001123695320962 -0.002159783876160 + 29 -0.000533705845820 0.002160173907035 0.010414993966436 + 29 0.009960941236126 -0.001730843243479 -0.002769119742216 + 29 -0.002307646994144 -0.002703619815164 0.006020151589608 + 29 -0.003296489078863 0.004492528492777 0.000231260327474 + 29 -0.000126619482971 -0.000440140754278 -0.000332370418437 + 29 0.003675918322064 0.001581672608450 0.008131130007929 + 29 0.001036918944732 -0.005165259228298 0.004759800295603 + 29 0.000575558124621 -0.003417695654691 0.007455136605649 + 29 0.005566225925447 -0.003496520194087 0.004019625563425 + 29 -0.002971212509352 -0.007374703670715 0.005883350704518 + 29 0.000851732006663 0.008922140352992 -0.006636182767535 + 29 -0.000490098586777 0.003613762400663 0.005779417454916 + 29 0.000638571795811 -0.001674511678592 -0.007940338514616 + 29 0.000808551169679 0.004896213842283 -0.001333042792957 + 29 -0.001411241121046 -0.003976159432712 0.007328532757507 + 29 0.006390284365355 0.006663163452403 -0.003102490950615 + 29 0.003312345064009 0.003830195725946 -0.000665543644185 + 29 0.006165498292057 -0.000633623045663 -0.009231686258419 + 29 0.005845131470072 -0.002402530911583 -0.004440701796308 + 29 -0.000374157509790 -0.006712610462555 0.004524427527728 + 29 0.000161732304052 -0.002153243928794 0.004928213009739 + 29 0.001487630886469 -0.002907766432576 -0.007321690255895 + 29 -0.000531109282876 0.001153194212577 0.001160351132451 + 29 0.007174011582850 -0.001378684653108 0.002288146880662 + 29 -0.001017663462786 -0.000970390487700 -0.000353889228263 + 29 -0.001027369264865 -0.000215302762814 0.010851780990230 + 29 -0.002689515750723 -0.002663245813010 0.017333249465505 + 29 -0.000445631524768 0.003431490300195 0.009275554509396 + 29 0.002768443491235 -0.002617929406858 0.003160075282980 + 29 0.001285252604691 -0.000761754923280 0.008820555204622 + 29 -0.001279285881473 0.004596322947145 0.001809828284370 + 29 0.000711071566259 -0.005361609641789 0.012266482383157 + 29 0.003149265993714 -0.001496105450804 0.002795785057489 + 29 0.000780503782058 -0.000924731960448 0.007252808441410 + 29 0.006681681508545 -0.000272180646270 0.007072488401020 + 29 -0.000016548954196 0.000694454462673 -0.004857273572100 + 29 0.003519534671019 -0.005637483572435 -0.002372338134244 + 29 -0.008152102654125 0.003643407319360 -0.003474187024404 + 29 -0.005148652253346 -0.001703927361940 -0.003358461189368 + 29 0.005002860753417 0.003321298646918 -0.003216723060008 + 29 -0.005367258035601 0.006631194328766 0.000938551435253 + 29 -0.002492942582111 -0.000936379744924 -0.002364764281959 + 29 0.007608162773854 0.006020226769823 -0.001689768958026 + 29 0.005898776782643 0.003308834588632 -0.003179636925066 + 29 0.005605503897556 0.000855165422189 0.007792784186318 + 29 -0.005234235256638 -0.004069700079139 0.005112102775445 + 29 -0.001640647669607 0.002921912091095 -0.002391207814862 + 29 0.001371535277456 0.006330104639528 0.001576898672619 + 29 0.000130340088536 -0.002785880469728 -0.008649144069396 + 29 -0.002146287429115 0.001115985847237 0.002150957264395 + 29 0.003145689551932 0.005203928547447 0.000191070083802 + 29 0.001931772836479 -0.000671850974249 -0.001266993794686 + 29 -0.002787614694587 0.005974100458293 0.004180982421742 + 29 -0.002570379528500 0.001055885004249 -0.003732699161237 + 29 0.002400878056717 -0.000069998773802 0.005187093934572 + 29 -0.000064657976146 -0.001066635579850 -0.001209417688405 + 29 -0.003197835014822 -0.003457614784028 -0.001018850470058 + 29 0.001233504168463 0.002194047618996 0.004015084755926 + 29 -0.002558278680310 -0.005124252446102 -0.001589981948315 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459063E+06 + 29 0.1661495502E+03 -0.1678737749E+04 0.1899784664E+02 + 29 0.1662222509E+03 -0.1678680154E+04 0.1899941340E+02 + 29 0.1661745604E+03 -0.1678560874E+04 0.1899981080E+02 + 29 0.1661957828E+03 -0.1678357982E+04 0.1900190306E+02 + 29 0.1662185260E+03 -0.1678438924E+04 0.1900056204E+02 + 29 0.1662453498E+03 -0.1678198675E+04 0.1900343856E+02 + 29 0.1661614486E+03 -0.1678654838E+04 0.1900180736E+02 + 29 0.1661724593E+03 -0.1678925584E+04 0.1899434967E+02 + 29 0.1662345535E+03 -0.1678564196E+04 0.1899933044E+02 + 29 0.1661737095E+03 -0.1679054651E+04 0.1899476287E+02 + 29 0.1662115889E+03 -0.1678263359E+04 0.1900210821E+02 + 29 0.1662338509E+03 -0.1678520124E+04 0.1900081856E+02 + 29 0.1661750841E+03 -0.1678364953E+04 0.1900066315E+02 + 29 0.1662364806E+03 -0.1678230243E+04 0.1900246810E+02 + 29 0.1662271088E+03 -0.1678668151E+04 0.1899777364E+02 + 29 0.1662411974E+03 -0.1678311413E+04 0.1900235913E+02 + 29 0.1662368666E+03 -0.1678453214E+04 0.1900079451E+02 + 29 0.1661311550E+03 -0.1678660220E+04 0.1900196019E+02 + 29 0.1661749576E+03 -0.1678707752E+04 0.1899716017E+02 + 29 0.1662198869E+03 -0.1678490604E+04 0.1899782539E+02 + 29 0.1661998021E+03 -0.1678434321E+04 0.1899941282E+02 + 29 0.1662214376E+03 -0.1678779865E+04 0.1899676691E+02 + 29 0.1661794734E+03 -0.1678820221E+04 0.1899849540E+02 + 29 0.1661832305E+03 -0.1678477865E+04 0.1900056264E+02 + 29 0.1661649010E+03 -0.1679071265E+04 0.1899349480E+02 + 29 0.1662547988E+03 -0.1678145837E+04 0.1900369634E+02 + 29 0.1662430328E+03 -0.1678189694E+04 0.1900063258E+02 + 29 0.1662348479E+03 -0.1678605594E+04 0.1899814125E+02 + 29 0.1662372654E+03 -0.1678074524E+04 0.1900551972E+02 + 29 0.1661535447E+03 -0.1678682543E+04 0.1899657725E+02 + 29 0.1662570984E+03 -0.1678253895E+04 0.1900129380E+02 + 29 0.1661453401E+03 -0.1678564989E+04 0.1900027318E+02 + 29 0.1661603683E+03 -0.1678530853E+04 0.1900100249E+02 + 29 0.1662614878E+03 -0.1678217814E+04 0.1900554256E+02 + 29 0.1662190375E+03 -0.1678471745E+04 0.1899808190E+02 + 29 0.1661826222E+03 -0.1678527488E+04 0.1899776789E+02 + 29 0.1662704163E+03 -0.1678524178E+04 0.1899811172E+02 + 29 0.1662842302E+03 -0.1678379145E+04 0.1900201814E+02 + 29 0.1661882675E+03 -0.1678425057E+04 0.1899794752E+02 + 29 0.1661810262E+03 -0.1678443121E+04 0.1900026692E+02 + 29 0.1661869052E+03 -0.1678519609E+04 0.1900239103E+02 + 29 0.1662005091E+03 -0.1678445870E+04 0.1899911371E+02 + 29 0.1661854325E+03 -0.1678479144E+04 0.1899823100E+02 + 29 0.1662436937E+03 -0.1678281211E+04 0.1900188786E+02 + 29 0.1661896779E+03 -0.1678643458E+04 0.1899835513E+02 + 29 0.1662173304E+03 -0.1678416479E+04 0.1900073204E+02 + 29 0.1661887555E+03 -0.1678422227E+04 0.1900089444E+02 + 29 0.1661498520E+03 -0.1678842529E+04 0.1899628253E+02 + 29 0.1662566851E+03 -0.1678017286E+04 0.1900274343E+02 + 29 0.1662225850E+03 -0.1678452101E+04 0.1899941939E+02 + 29 0.1662766935E+03 -0.1678362493E+04 0.1899916921E+02 + 29 0.1662746652E+03 -0.1678085620E+04 0.1900312627E+02 + 29 0.1662391508E+03 -0.1678286438E+04 0.1899989889E+02 + 29 0.1661547195E+03 -0.1678492420E+04 0.1899966982E+02 + 29 0.1661759050E+03 -0.1678438763E+04 0.1900011060E+02 + 29 0.1662375769E+03 -0.1678150858E+04 0.1900278707E+02 + 29 0.1662410448E+03 -0.1678191874E+04 0.1900132499E+02 + 29 0.1661506206E+03 -0.1678504401E+04 0.1899927510E+02 + 29 0.1661840674E+03 -0.1678728829E+04 0.1899821774E+02 + 29 0.1661654587E+03 -0.1678432204E+04 0.1900176048E+02 + 29 0.1662027840E+03 -0.1678432455E+04 0.1899947429E+02 + 29 0.1661725866E+03 -0.1678610739E+04 0.1899734516E+02 + 29 0.1662103823E+03 -0.1678261717E+04 0.1900414508E+02 + 29 0.1662144854E+03 -0.1678604716E+04 0.1899771689E+02 + 29 0.1662230758E+03 -0.1678418899E+04 0.1900035381E+02 + 29 0.1662225960E+03 -0.1678413448E+04 0.1899873345E+02 + 29 0.1662228534E+03 -0.1678049088E+04 0.1900468880E+02 + 29 0.1662020635E+03 -0.1678378927E+04 0.1899953929E+02 + 29 0.1661690920E+03 -0.1678644602E+04 0.1899826954E+02 + 29 0.1662367886E+03 -0.1678120727E+04 0.1900393487E+02 + 29 0.1662324960E+03 -0.1678558910E+04 0.1899830402E+02 + 29 0.1661910873E+03 -0.1678463778E+04 0.1899930052E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4900000000E+02, Etot,Ep,Ek (eV) = -0.3576756858E+06 -0.3576788925E+06 0.3206708297E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4900000000E+02 0.34456E+03 0.30000E+03 0.35062E+03 0.10000E+03 0.17180E+05 + TOTAL MOMENTUM + 0.15517E+01 -0.14531E+01 0.65945E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1019970301E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726491E+03 -0.179085E+01 0.221047E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.179086E+01 0.726521E+03 -0.361070E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.221050E+00 -0.361081E+00 0.727603E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628397093E-02 0.1140936496E-04 -0.1408277550E-05 + 0.1140936496E-04 -0.4628591012E-02 0.2300373844E-05 + -0.1408277550E-05 0.2300373844E-05 -0.4635483527E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997983666174258 0.998662352066900 0.001085171517175 1 1 1 + 29 0.157576991314082 0.173398790957372 0.987465084463256 1 1 1 + 29 0.158869372675059 0.989229284108306 0.244546363443832 1 1 1 + 29 0.007518336714025 0.166132010881054 0.261073265383959 1 1 1 + 29 0.983241865234123 0.999450380711308 0.482917920248483 1 1 1 + 29 0.163550091505472 0.157324241760859 0.499802008523118 1 1 1 + 29 0.174056155486105 0.992890913235846 0.737875687439819 1 1 1 + 29 0.003462496051538 0.163154003942223 0.734559038843684 1 1 1 + 29 0.996568865148014 0.319102538713991 0.013086966398506 1 1 1 + 29 0.152723588992651 0.486871875461269 0.018679306254423 1 1 1 + 29 0.170630189442085 0.334969431591897 0.278383156345721 1 1 1 + 29 0.005353302090709 0.509488479162692 0.260701034678464 1 1 1 + 29 0.000694009479834 0.333774067121437 0.505596952596696 1 1 1 + 29 0.162463710232138 0.498913757243601 0.523652852929509 1 1 1 + 29 0.184117105530345 0.333279784590387 0.739707083727734 1 1 1 + 29 0.991031268820208 0.489859085708271 0.759359305738073 1 1 1 + 29 0.995459443725715 0.677870990819742 0.994679562741795 1 1 1 + 29 0.162501796902957 0.827797880263012 0.995787994454438 1 1 1 + 29 0.173558410004070 0.667332497088450 0.272058264642526 1 1 1 + 29 0.996702705956601 0.826746079240252 0.263167444344534 1 1 1 + 29 0.997707124922934 0.660642110770152 0.516843275905193 1 1 1 + 29 0.179608758767014 0.831156902486050 0.502236976767059 1 1 1 + 29 0.155734611365870 0.656169008922320 0.766789815312687 1 1 1 + 29 0.998767599072337 0.846946889904241 0.730294700145809 1 1 1 + 29 0.336282954867674 0.011069851791595 0.013636718114348 1 1 1 + 29 0.506625410253400 0.159496137636435 0.975599282055013 1 1 1 + 29 0.506427652976404 0.998112754512118 0.239343571093084 1 1 1 + 29 0.325535051148176 0.165731099759101 0.268415233320519 1 1 1 + 29 0.342269534253224 0.007260079738516 0.496174719118489 1 1 1 + 29 0.510489192694433 0.174462328264803 0.493749945042037 1 1 1 + 29 0.512099392181210 0.994588466738078 0.725895242721131 1 1 1 + 29 0.341408341576279 0.157693308576754 0.746832426210230 1 1 1 + 29 0.327619549139970 0.318467334476975 0.016922904650598 1 1 1 + 29 0.501461607168734 0.493972289033549 0.014300866408844 1 1 1 + 29 0.505337778736658 0.329588542305350 0.227257656864091 1 1 1 + 29 0.331786260804509 0.502721467501354 0.258244989004490 1 1 1 + 29 0.344133991873177 0.338254364007152 0.497497588698484 1 1 1 + 29 0.493675852442356 0.491035037739196 0.507343883523489 1 1 1 + 29 0.503404820973820 0.337867089502471 0.768672377213489 1 1 1 + 29 0.335811879704464 0.495187801984509 0.783679750957860 1 1 1 + 29 0.339153302131208 0.675451596373347 0.024331558631129 1 1 1 + 29 0.506169981283497 0.830776188693640 0.015599175935247 1 1 1 + 29 0.496696464460158 0.667431993807835 0.268028248943667 1 1 1 + 29 0.333928315471110 0.841285337371088 0.263804284226732 1 1 1 + 29 0.338989857181861 0.655817283849800 0.524609279473473 1 1 1 + 29 0.499093659145996 0.837006887445529 0.498811016963994 1 1 1 + 29 0.494583660435314 0.660523181642122 0.769444790389448 1 1 1 + 29 0.346673993238988 0.834090764106239 0.763207734393040 1 1 1 + 29 0.661135933687987 0.002310626192368 0.982541509079718 1 1 1 + 29 0.836545900720474 0.158876724394276 0.003778162517438 1 1 1 + 29 0.821651332833537 0.007190176204515 0.234287562199464 1 1 1 + 29 0.653862933315651 0.165158463204813 0.242253005006289 1 1 1 + 29 0.675608967948058 0.007160799294982 0.490843513256953 1 1 1 + 29 0.826174446874989 0.173261404576667 0.502389716471238 1 1 1 + 29 0.822968864990430 0.992284939072962 0.742059143775099 1 1 1 + 29 0.675305748653000 0.179383993723350 0.756508107762128 1 1 1 + 29 0.677979513625498 0.331200837220945 0.997223513740133 1 1 1 + 29 0.846135586124785 0.499288744297796 0.016954368045934 1 1 1 + 29 0.820183291797548 0.324243901774916 0.251561881244887 1 1 1 + 29 0.659862486649830 0.506740693861676 0.238591141648103 1 1 1 + 29 0.661836366802027 0.344633043296717 0.513464505306128 1 1 1 + 29 0.837011381920600 0.496316154942184 0.481920421517656 1 1 1 + 29 0.835666809804134 0.340561328483616 0.756236981312247 1 1 1 + 29 0.667244228555737 0.510221029468470 0.739688632590619 1 1 1 + 29 0.674780159489642 0.665194897539791 0.989292822888939 1 1 1 + 29 0.832070001185343 0.840837715431269 0.015339630110922 1 1 1 + 29 0.829017521869388 0.673975305615280 0.242047050113576 1 1 1 + 29 0.663536792482194 0.838955259995956 0.264355680535948 1 1 1 + 29 0.673469344598907 0.660782211790752 0.494957240853154 1 1 1 + 29 0.836337138857487 0.822636571424924 0.497208320223033 1 1 1 + 29 0.832312237281109 0.672661521345885 0.763202205313339 1 1 1 + 29 0.665171389356711 0.833869465754451 0.756574045060248 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002016333825743 -0.001337647933100 0.001085171517175 1 1 1 + 29 0.157576991314082 0.173398790957372 -0.012534915536745 1 1 1 + 29 0.158869372675058 -0.010770715891695 0.244546363443832 1 1 1 + 29 0.007518336714025 0.166132010881054 0.261073265383959 1 1 1 + 29 -0.016758134765878 -0.000549619288692 0.482917920248483 1 1 1 + 29 0.163550091505471 0.157324241760858 0.499802008523118 1 1 1 + 29 0.174056155486104 -0.007109086764154 0.737875687439819 1 1 1 + 29 0.003462496051538 0.163154003942223 0.734559038843685 1 1 1 + 29 -0.003431134851986 0.319102538713991 0.013086966398507 1 1 1 + 29 0.152723588992651 0.486871875461269 0.018679306254424 1 1 1 + 29 0.170630189442085 0.334969431591897 0.278383156345721 1 1 1 + 29 0.005353302090709 0.509488479162693 0.260701034678463 1 1 1 + 29 0.000694009479835 0.333774067121438 0.505596952596695 1 1 1 + 29 0.162463710232138 0.498913757243602 0.523652852929510 1 1 1 + 29 0.184117105530345 0.333279784590388 0.739707083727734 1 1 1 + 29 -0.008968731179792 0.489859085708271 0.759359305738073 1 1 1 + 29 -0.004540556274284 0.677870990819742 -0.005320437258204 1 1 1 + 29 0.162501796902958 0.827797880263012 -0.004212005545563 1 1 1 + 29 0.173558410004069 0.667332497088450 0.272058264642526 1 1 1 + 29 -0.003297294043400 0.826746079240252 0.263167444344534 1 1 1 + 29 -0.002292875077064 0.660642110770153 0.516843275905192 1 1 1 + 29 0.179608758767014 0.831156902486051 0.502236976767058 1 1 1 + 29 0.155734611365869 0.656169008922319 0.766789815312687 1 1 1 + 29 -0.001232400927663 0.846946889904242 0.730294700145810 1 1 1 + 29 0.336282954867674 0.011069851791594 0.013636718114348 1 1 1 + 29 0.506625410253400 0.159496137636434 -0.024400717944987 1 1 1 + 29 0.506427652976404 -0.001887245487882 0.239343571093084 1 1 1 + 29 0.325535051148176 0.165731099759100 0.268415233320519 1 1 1 + 29 0.342269534253224 0.007260079738517 0.496174719118489 1 1 1 + 29 0.510489192694432 0.174462328264803 0.493749945042037 1 1 1 + 29 0.512099392181210 -0.005411533261923 0.725895242721131 1 1 1 + 29 0.341408341576278 0.157693308576755 0.746832426210231 1 1 1 + 29 0.327619549139970 0.318467334476975 0.016922904650597 1 1 1 + 29 0.501461607168735 0.493972289033549 0.014300866408845 1 1 1 + 29 0.505337778736658 0.329588542305350 0.227257656864091 1 1 1 + 29 0.331786260804509 0.502721467501353 0.258244989004489 1 1 1 + 29 0.344133991873176 0.338254364007151 0.497497588698484 1 1 1 + 29 0.493675852442358 0.491035037739196 0.507343883523489 1 1 1 + 29 0.503404820973820 0.337867089502472 0.768672377213489 1 1 1 + 29 0.335811879704464 0.495187801984508 0.783679750957859 1 1 1 + 29 0.339153302131208 0.675451596373347 0.024331558631129 1 1 1 + 29 0.506169981283497 0.830776188693640 0.015599175935247 1 1 1 + 29 0.496696464460158 0.667431993807835 0.268028248943667 1 1 1 + 29 0.333928315471109 0.841285337371088 0.263804284226731 1 1 1 + 29 0.338989857181861 0.655817283849798 0.524609279473473 1 1 1 + 29 0.499093659145996 0.837006887445529 0.498811016963994 1 1 1 + 29 0.494583660435314 0.660523181642123 0.769444790389447 1 1 1 + 29 0.346673993238988 0.834090764106239 0.763207734393040 1 1 1 + 29 0.661135933687986 0.002310626192368 -0.017458490920281 1 1 1 + 29 0.836545900720474 0.158876724394275 0.003778162517437 1 1 1 + 29 0.821651332833538 0.007190176204516 0.234287562199464 1 1 1 + 29 0.653862933315650 0.165158463204813 0.242253005006289 1 1 1 + 29 0.675608967948059 0.007160799294982 0.490843513256954 1 1 1 + 29 0.826174446874990 0.173261404576666 0.502389716471238 1 1 1 + 29 0.822968864990430 -0.007715060927037 0.742059143775099 1 1 1 + 29 0.675305748653000 0.179383993723351 0.756508107762127 1 1 1 + 29 0.677979513625498 0.331200837220945 -0.002776486259867 1 1 1 + 29 0.846135586124786 0.499288744297796 0.016954368045934 1 1 1 + 29 0.820183291797548 0.324243901774915 0.251561881244887 1 1 1 + 29 0.659862486649830 0.506740693861676 0.238591141648104 1 1 1 + 29 0.661836366802027 0.344633043296717 0.513464505306129 1 1 1 + 29 0.837011381920600 0.496316154942184 0.481920421517657 1 1 1 + 29 0.835666809804134 0.340561328483617 0.756236981312248 1 1 1 + 29 0.667244228555737 0.510221029468470 0.739688632590619 1 1 1 + 29 0.674780159489641 0.665194897539791 -0.010707177111061 1 1 1 + 29 0.832070001185344 0.840837715431268 0.015339630110921 1 1 1 + 29 0.829017521869388 0.673975305615280 0.242047050113576 1 1 1 + 29 0.663536792482194 0.838955259995957 0.264355680535948 1 1 1 + 29 0.673469344598907 0.660782211790752 0.494957240853153 1 1 1 + 29 0.836337138857487 0.822636571424924 0.497208320223033 1 1 1 + 29 0.832312237281109 0.672661521345885 0.763202205313339 1 1 1 + 29 0.665171389356710 0.833869465754451 0.756574045060248 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.252238316303025 0.006907933561474 0.273832187689258 + 29 -0.580486232335932 0.919382524217865 -0.343226706718980 + 29 -0.373505052382367 -0.537599802313450 -0.257612003073365 + 29 0.649914045213086 -0.004900084387861 0.383096944925506 + 29 -0.466140762272027 -0.172982831517696 -0.360603257539669 + 29 -0.268152287494468 -0.129443959663116 -0.351294926881080 + 29 0.148865701376380 -0.360339663194492 -0.692808157353431 + 29 0.538759607697811 0.136393745799857 -0.530859169925308 + 29 0.126119205110316 -0.751086433329727 0.209851754390441 + 29 -0.710412634276911 -0.429045678553556 0.574765259832333 + 29 0.354302466279067 0.004412723005825 0.632706830186136 + 29 0.144016343764926 0.373358724765476 0.036841941914324 + 29 0.173699690785553 0.115067549054392 0.181504657005122 + 29 -0.509592399565130 -0.222347177418351 0.511000503260800 + 29 0.835607038190116 0.504246267512958 -0.450820281352569 + 29 -0.607782600862163 -0.543003789008533 -0.013637351733745 + 29 -0.089302668386436 0.500432934550642 -0.432052233954739 + 29 -0.353378421717319 -0.426701157974288 -0.136443207708497 + 29 0.278845678513874 -0.011647645552759 0.468435901552415 + 29 -0.502219149916157 -0.056914264778482 0.402660991063353 + 29 -0.143626637468003 -0.328695559213473 0.194604236929768 + 29 0.490350782683237 0.057754490794980 -0.536374933382119 + 29 -0.794659327228644 -0.351513063946823 0.139291422081102 + 29 -0.257894369959692 0.724665106831906 -0.759939022424585 + 29 0.427298955608546 0.640793092892406 0.426893743049436 + 29 0.408188869695166 -0.428299370864280 -0.739916255444437 + 29 0.475269840956141 -0.488609641719395 -0.636666848362420 + 29 -0.516166827827956 0.035418711550041 0.603380763293830 + 29 0.245821207397579 0.500957840178715 -0.098534962573393 + 29 0.448385129283564 0.183381096724478 -0.503006484503175 + 29 0.418683301622354 -0.713710026817972 -0.679463997413693 + 29 0.308162734604680 -0.555703768991860 0.136036941452515 + 29 -0.219280438940090 -0.545040177751227 0.410463270710084 + 29 0.157959906998298 -0.715356965168513 0.409857352482408 + 29 0.328064200035650 0.042796243716356 -0.934360525332540 + 29 0.024891713129600 0.309842579185494 0.308383809458398 + 29 0.256608196831641 0.572897258757160 -0.393916382199085 + 29 -0.605162279121125 -0.774095294360361 0.132850233686006 + 29 0.291356831882036 0.230326852200179 0.415706133278235 + 29 0.383217675423011 -0.342558452558666 0.295178102989923 + 29 0.561687126213120 0.534521577779531 0.535171906857770 + 29 0.167073620357989 -0.035644475834711 0.410611955518950 + 29 -0.249850432398131 0.014979071813056 0.207273615257907 + 29 -0.167331682309423 0.342838887816048 0.659767901831836 + 29 0.501682749600068 -0.507723189990906 0.112683602620442 + 29 -0.271236090011640 0.577726175016121 -0.178265567859643 + 29 -0.575936214079884 -0.269922789818513 0.321595693368747 + 29 0.637688994948119 -0.094204850802096 0.109704582296759 + 29 -0.409885614936104 0.211267248497010 -0.533041277458405 + 29 0.051904805563310 -0.381286948005706 0.563829871956969 + 29 -0.611485964505055 0.178330091801827 -0.736619509363767 + 29 -0.918852975766149 -0.136077012603379 0.199248478864051 + 29 0.501497653556792 0.361403991278367 -0.303388986823784 + 29 -0.349605235836488 0.000509018662259 0.121333421380579 + 29 -0.687406685276173 -0.654573498345791 -0.264686354893017 + 29 0.252845601382181 0.755879357440342 0.623303705796045 + 29 0.436118605227329 -0.589863394909195 -0.100355829717265 + 29 0.625045172896177 0.044234469700518 0.160743556256507 + 29 -0.670397519990983 -0.368204050860451 -0.158194340852215 + 29 -0.659300540059872 0.499969102291047 -0.596844680195478 + 29 -0.348671041573342 0.357107688630619 0.644848325826637 + 29 0.386280998234796 -0.159911617552213 -0.492141577589545 + 29 0.121029631315886 0.450511533979284 0.235142745182928 + 29 -0.228681803328496 0.588871553053067 -0.705447245807064 + 29 0.635796706365313 -0.080226427823105 -0.720814718418780 + 29 0.206644819443852 0.143231216158049 0.744742753277084 + 29 -0.197467846814912 0.669982337650874 -0.278950755891961 + 29 -0.341329766785948 0.556563414170842 0.466494580990177 + 29 0.553261089660576 -0.397014890324548 -0.299268527869129 + 29 0.700738019020464 -0.547334947099495 -0.221612238586340 + 29 -0.385547223041498 0.242294572903309 0.550613363194438 + 29 0.045246898924071 0.695488209032515 0.622402452528582 + Velocity (bohr/fs) + 29 0.000590781518367 -0.000108074375361 -0.003435627516538 + 29 -0.005318951786221 -0.000833663467625 -0.003305913165981 + 29 -0.000975048212978 -0.005714824086156 -0.003354841267334 + 29 0.001383147677495 0.003318837181031 0.001600183021266 + 29 -0.009476450910593 -0.001944702487458 -0.003189134597924 + 29 0.001268436499010 -0.004780041787134 0.002564097384078 + 29 0.002016937501247 -0.003324034224175 -0.001360010203254 + 29 -0.000604830926187 -0.004638893000566 -0.003205583052268 + 29 -0.001184117604159 -0.007618764316955 0.006470978706486 + 29 -0.005414308757986 -0.005809718558229 0.004914004317084 + 29 -0.002698889854186 0.001012277445779 0.010159696065799 + 29 0.001525722592262 0.003353851185522 0.004480942803426 + 29 -0.000601238631104 -0.001049065978815 -0.002007534480070 + 29 -0.000344392536525 0.002016458846573 0.009283290923011 + 29 0.008785126566244 -0.001701928595283 -0.002382811794290 + 29 -0.001920968361847 -0.002296315318753 0.005451016565948 + 29 -0.002958069618476 0.003926765085618 0.000326961655076 + 29 -0.000017750757170 -0.000280600482121 -0.000262543627692 + 29 0.003249789609708 0.001435215029955 0.007228363447766 + 29 0.001075113886171 -0.004657138340163 0.004196047678164 + 29 0.000560604174121 -0.003003147814094 0.006691196642199 + 29 0.004900869224479 -0.003180516459028 0.003782202551158 + 29 -0.002471429227782 -0.006578122423843 0.005282105047728 + 29 0.000841576711246 0.007877148801972 -0.005797256524120 + 29 -0.000559834154374 0.003093520772151 0.005114092155248 + 29 0.000464649733419 -0.001396600812971 -0.006982746939170 + 29 0.000600595993171 0.004566491225741 -0.001031687369974 + 29 -0.001135129927046 -0.003610627870639 0.006467695714082 + 29 0.005714957643757 0.005896910670059 -0.002782073721910 + 29 0.002872093538777 0.003414239814852 -0.000465211573389 + 29 0.005463041891446 -0.000379357633595 -0.008167543468913 + 29 0.005205680369118 -0.002020818495443 -0.004056547384766 + 29 -0.000276260331632 -0.005922619266785 0.003979677970499 + 29 0.000102892390619 -0.001755118010118 0.004346907337860 + 29 0.001256028934206 -0.002642079930333 -0.006370547200165 + 29 -0.000486671990546 0.000960001468182 0.000963988272927 + 29 0.006420555848046 -0.001404142227384 0.002178792530578 + 29 -0.000756089639633 -0.000665616168726 -0.000359256753676 + 29 -0.001010731505977 -0.000260196658238 0.009708596738932 + 29 -0.002540216894367 -0.002317125690759 0.015602135212013 + 29 -0.000557696250937 0.002958794226990 0.008245670743595 + 29 0.002457748172548 -0.002359655776405 0.002744111131517 + 29 0.001233521800933 -0.000694759918977 0.007925032990381 + 29 -0.001114510098238 0.004065110856679 0.001456213905934 + 29 0.000505994077702 -0.004711763170783 0.011066619962166 + 29 0.002925503380382 -0.001511556749780 0.002580291458416 + 29 0.000864642469188 -0.000761191974702 0.006473813364974 + 29 0.005871565732694 -0.000221761368410 0.006369162472420 + 29 0.000098913751692 0.000570463376782 -0.004247640630204 + 29 0.003171085274945 -0.004998157930533 -0.002300287080642 + 29 -0.007211062140727 0.003246398472503 -0.002941881091674 + 29 -0.004408521900865 -0.001506192569396 -0.003090948654424 + 29 0.004390348859250 0.002906173396665 -0.002827850470553 + 29 -0.004762765130437 0.006000783460901 0.000816589712584 + 29 -0.002066588895490 -0.000667645590337 -0.002067217230287 + 29 0.006817363234646 0.005241344430524 -0.001700660359426 + 29 0.005218079149379 0.003155779214865 -0.002851828288239 + 29 0.004900671251520 0.000763686442608 0.007006739683388 + 29 -0.004552216378211 -0.003580736470507 0.004671956283652 + 29 -0.001304788996099 0.002508125509275 -0.002001053287826 + 29 0.001339171264661 0.005629499947180 0.001249306528697 + 29 0.000012272452781 -0.002478145052633 -0.007693207040048 + 29 -0.001978470356410 0.000884571764370 0.001882258753060 + 29 0.002909266839480 0.004548707007451 0.000366250759692 + 29 0.001573641740398 -0.000585920081888 -0.000950429796324 + 29 -0.002578888865859 0.005366843583044 0.003579783615959 + 29 -0.002271730828453 0.000771702465429 -0.003302242936002 + 29 0.002268150365394 -0.000216204152334 0.004565944028948 + 29 -0.000210827754749 -0.000855683505864 -0.001013594875882 + 29 -0.003085886839478 -0.002977623116810 -0.000862640902398 + 29 0.001221016757025 0.001918226838213 0.003482904736663 + 29 -0.002327971232070 -0.004826803450042 -0.001609355293572 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459068E+06 + 29 0.1661506668E+03 -0.1678731556E+04 0.1899774701E+02 + 29 0.1662244661E+03 -0.1678686473E+04 0.1899938702E+02 + 29 0.1661751796E+03 -0.1678569021E+04 0.1899977502E+02 + 29 0.1661960397E+03 -0.1678348711E+04 0.1900188641E+02 + 29 0.1662185295E+03 -0.1678418361E+04 0.1900041337E+02 + 29 0.1662466424E+03 -0.1678201470E+04 0.1900351542E+02 + 29 0.1661624164E+03 -0.1678657688E+04 0.1900188027E+02 + 29 0.1661737806E+03 -0.1678943315E+04 0.1899423279E+02 + 29 0.1662382400E+03 -0.1678545001E+04 0.1899923103E+02 + 29 0.1661756391E+03 -0.1679077468E+04 0.1899479377E+02 + 29 0.1662108186E+03 -0.1678249342E+04 0.1900201533E+02 + 29 0.1662376334E+03 -0.1678536028E+04 0.1900098297E+02 + 29 0.1661746832E+03 -0.1678357033E+04 0.1900056698E+02 + 29 0.1662396066E+03 -0.1678230442E+04 0.1900253643E+02 + 29 0.1662304296E+03 -0.1678694083E+04 0.1899779088E+02 + 29 0.1662411617E+03 -0.1678323093E+04 0.1900240023E+02 + 29 0.1662387426E+03 -0.1678465723E+04 0.1900084114E+02 + 29 0.1661318310E+03 -0.1678667314E+04 0.1900202778E+02 + 29 0.1661768026E+03 -0.1678710776E+04 0.1899714062E+02 + 29 0.1662202508E+03 -0.1678494389E+04 0.1899769132E+02 + 29 0.1662000088E+03 -0.1678424676E+04 0.1899930379E+02 + 29 0.1662239319E+03 -0.1678799833E+04 0.1899678853E+02 + 29 0.1661821998E+03 -0.1678811832E+04 0.1899851028E+02 + 29 0.1661857737E+03 -0.1678477854E+04 0.1900050273E+02 + 29 0.1661660806E+03 -0.1679066317E+04 0.1899330738E+02 + 29 0.1662571775E+03 -0.1678144417E+04 0.1900381456E+02 + 29 0.1662427938E+03 -0.1678195547E+04 0.1900057529E+02 + 29 0.1662392462E+03 -0.1678601196E+04 0.1899819288E+02 + 29 0.1662413402E+03 -0.1678040832E+04 0.1900549871E+02 + 29 0.1661549491E+03 -0.1678689250E+04 0.1899657385E+02 + 29 0.1662601809E+03 -0.1678273779E+04 0.1900146420E+02 + 29 0.1661463621E+03 -0.1678553581E+04 0.1900031344E+02 + 29 0.1661596741E+03 -0.1678522704E+04 0.1900092883E+02 + 29 0.1662667175E+03 -0.1678209723E+04 0.1900572590E+02 + 29 0.1662215471E+03 -0.1678462608E+04 0.1899793567E+02 + 29 0.1661823295E+03 -0.1678544317E+04 0.1899774041E+02 + 29 0.1662723472E+03 -0.1678515425E+04 0.1899802257E+02 + 29 0.1662847696E+03 -0.1678380751E+04 0.1900195384E+02 + 29 0.1661888601E+03 -0.1678435872E+04 0.1899785750E+02 + 29 0.1661835347E+03 -0.1678483095E+04 0.1900045501E+02 + 29 0.1661879068E+03 -0.1678515848E+04 0.1900243141E+02 + 29 0.1662001218E+03 -0.1678459309E+04 0.1899909299E+02 + 29 0.1661862562E+03 -0.1678484672E+04 0.1899823477E+02 + 29 0.1662451404E+03 -0.1678283239E+04 0.1900192341E+02 + 29 0.1661902505E+03 -0.1678643770E+04 0.1899826343E+02 + 29 0.1662182549E+03 -0.1678422215E+04 0.1900074722E+02 + 29 0.1661898361E+03 -0.1678414053E+04 0.1900091021E+02 + 29 0.1661502755E+03 -0.1678845324E+04 0.1899614013E+02 + 29 0.1662561194E+03 -0.1678003823E+04 0.1900270535E+02 + 29 0.1662248815E+03 -0.1678449720E+04 0.1899941826E+02 + 29 0.1662813466E+03 -0.1678333249E+04 0.1899909501E+02 + 29 0.1662779825E+03 -0.1678078506E+04 0.1900321347E+02 + 29 0.1662428514E+03 -0.1678272777E+04 0.1899984281E+02 + 29 0.1661589531E+03 -0.1678512407E+04 0.1899992348E+02 + 29 0.1661766552E+03 -0.1678428759E+04 0.1900008101E+02 + 29 0.1662403972E+03 -0.1678157367E+04 0.1900293152E+02 + 29 0.1662418039E+03 -0.1678195839E+04 0.1900131790E+02 + 29 0.1661516639E+03 -0.1678520551E+04 0.1899933581E+02 + 29 0.1661858642E+03 -0.1678722321E+04 0.1899817127E+02 + 29 0.1661676102E+03 -0.1678438349E+04 0.1900187146E+02 + 29 0.1662035223E+03 -0.1678442303E+04 0.1899952816E+02 + 29 0.1661744695E+03 -0.1678619555E+04 0.1899730128E+02 + 29 0.1662121119E+03 -0.1678255895E+04 0.1900425003E+02 + 29 0.1662153534E+03 -0.1678624237E+04 0.1899773190E+02 + 29 0.1662261638E+03 -0.1678407910E+04 0.1900035989E+02 + 29 0.1662236193E+03 -0.1678429076E+04 0.1899873346E+02 + 29 0.1662249686E+03 -0.1678039068E+04 0.1900475904E+02 + 29 0.1662028158E+03 -0.1678364688E+04 0.1899947579E+02 + 29 0.1661707893E+03 -0.1678630949E+04 0.1899827844E+02 + 29 0.1662376029E+03 -0.1678112363E+04 0.1900399523E+02 + 29 0.1662345011E+03 -0.1678575516E+04 0.1899835689E+02 + 29 0.1661908233E+03 -0.1678455307E+04 0.1899921531E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5000000000E+02, Etot,Ep,Ek (eV) = -0.3576762686E+06 -0.3576787914E+06 0.2522791377E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5000000000E+02 0.27107E+03 0.30000E+03 0.34903E+03 0.10000E+03 0.17451E+05 + TOTAL MOMENTUM + 0.14015E+01 -0.13117E+01 0.59545E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1008074185E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726214E+03 -0.181894E+01 0.244515E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.181896E+01 0.726295E+03 -0.346585E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.244500E+00 -0.346592E+00 0.727332E+03 + Pressure Internal(Hartree/bohr^3) + -0.4626634863E-02 0.1158834063E-04 -0.1557731527E-05 + 0.1158834063E-04 -0.4627151696E-02 0.2208079667E-05 + -0.1557731527E-05 0.2208079667E-05 -0.4633753584E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998012738350443 0.998657307941346 0.000844077893982 1 1 1 + 29 0.157335173683012 0.173353829206980 0.987239453258965 1 1 1 + 29 0.158826910150932 0.988968867166338 0.244316442178081 1 1 1 + 29 0.007577732480084 0.166285461870437 0.261180204899000 1 1 1 + 29 0.982807063761191 0.999361693618043 0.482700568507560 1 1 1 + 29 0.163610600206543 0.157104183863975 0.499983483029025 1 1 1 + 29 0.174148350253010 0.992739774355782 0.737788647747311 1 1 1 + 29 0.003430772174495 0.162938613084489 0.734342331241416 1 1 1 + 29 0.996513246724429 0.318755602003439 0.013533458404027 1 1 1 + 29 0.152478271329517 0.486606313330409 0.019014013984113 1 1 1 + 29 0.170502954497020 0.335016194347064 0.279080988164706 1 1 1 + 29 0.005422823818697 0.509640905384140 0.261011352949527 1 1 1 + 29 0.000665002751851 0.333724768832153 0.505455849429505 1 1 1 + 29 0.162451351429432 0.499008523973409 0.524291191373346 1 1 1 + 29 0.184517367923069 0.333197587401411 0.739546587343445 1 1 1 + 29 0.990946717305512 0.489756730701165 0.759737417167285 1 1 1 + 29 0.995323327899620 0.678049012577163 0.994706762827632 1 1 1 + 29 0.162503445814954 0.827787891059291 0.995771220147822 1 1 1 + 29 0.173706686340310 0.667398922811415 0.272554562474957 1 1 1 + 29 0.996755913809170 0.826531195836765 0.263454173654875 1 1 1 + 29 0.997734043125473 0.660505584069052 0.517305197447790 1 1 1 + 29 0.179831879970533 0.831009476163611 0.502504853614619 1 1 1 + 29 0.155625920138995 0.655867384703732 0.767154611539903 1 1 1 + 29 0.998808304045982 0.847305955346008 0.729900689551240 1 1 1 + 29 0.336254089916974 0.011208375095290 0.013986849772146 1 1 1 + 29 0.506644036694303 0.159434571309652 0.975122860761474 1 1 1 + 29 0.506452094904939 0.998327259857056 0.239278708518762 1 1 1 + 29 0.325486185619179 0.165563947168957 0.268857372630023 1 1 1 + 29 0.342531996360002 0.007529169884076 0.495982845547993 1 1 1 + 29 0.510618824865515 0.174618873605401 0.493722960321999 1 1 1 + 29 0.512349001231523 0.994575918040370 0.725336035051307 1 1 1 + 29 0.341646826152640 0.157603777449986 0.746549722973589 1 1 1 + 29 0.327608311078333 0.318197363978176 0.017194549299054 1 1 1 + 29 0.501465259631296 0.493896155871371 0.014597980755538 1 1 1 + 29 0.505393547438028 0.329466110309376 0.226825723144850 1 1 1 + 29 0.331763589931887 0.502763679356401 0.258308598519579 1 1 1 + 29 0.344428995619637 0.338185452563867 0.497652793287251 1 1 1 + 29 0.493645130363237 0.491009678419946 0.507317580425388 1 1 1 + 29 0.503356062800976 0.337853452080372 0.769341204868006 1 1 1 + 29 0.335691777520556 0.495083084255056 0.784758494555233 1 1 1 + 29 0.339123596883399 0.675584634441183 0.024897696075343 1 1 1 + 29 0.506282425748748 0.830667360206947 0.015785145955951 1 1 1 + 29 0.496755231296502 0.667399773122357 0.268575590761660 1 1 1 + 29 0.333877965405046 0.841470855597561 0.263898340930695 1 1 1 + 29 0.339009741459919 0.655603025673830 0.525375447558174 1 1 1 + 29 0.499230789060333 0.836932976907563 0.498991800620902 1 1 1 + 29 0.494627654170280 0.660489881000210 0.769890307623402 1 1 1 + 29 0.346940956291043 0.834081171270344 0.763648216318811 1 1 1 + 29 0.661143370420304 0.002335520097201 0.982252569035906 1 1 1 + 29 0.836692124761484 0.158648343763942 0.003612752538200 1 1 1 + 29 0.821322267037574 0.007338998199304 0.234091296273279 1 1 1 + 29 0.653665565821343 0.165089788791524 0.242036592901254 1 1 1 + 29 0.675808411913641 0.007292614680173 0.490650612893041 1 1 1 + 29 0.825956726128572 0.173538793560125 0.502445066208300 1 1 1 + 29 0.822878138437679 0.992258650705983 0.741918579331719 1 1 1 + 29 0.675619121532718 0.179620998200108 0.756383651931107 1 1 1 + 29 0.678217677174438 0.331350838492084 0.997026822538832 1 1 1 + 29 0.846357756912940 0.499323737391699 0.017438523988035 1 1 1 + 29 0.819977545631950 0.324080951520417 0.251887488627715 1 1 1 + 29 0.659806778690595 0.506853140750702 0.238458646707229 1 1 1 + 29 0.661900707968882 0.344890777345389 0.513544371632917 1 1 1 + 29 0.837009249840251 0.496202717560542 0.481392140345731 1 1 1 + 29 0.835574507153972 0.340599070506122 0.756365030587300 1 1 1 + 29 0.667380310543354 0.510427183124939 0.739721422732619 1 1 1 + 29 0.674848459698550 0.665168373400288 0.989234476696310 1 1 1 + 29 0.831949345265415 0.841084802512342 0.015580042462345 1 1 1 + 29 0.828913888651182 0.674006296441796 0.241820999645215 1 1 1 + 29 0.663644025385275 0.838941376385592 0.264667389001819 1 1 1 + 29 0.673455732595309 0.660745431316171 0.494890096113444 1 1 1 + 29 0.836189593627180 0.822502752513485 0.497150828483077 1 1 1 + 29 0.832371374327392 0.672748500213896 0.763437935078628 1 1 1 + 29 0.665063460240865 0.833641481505254 0.756455929685722 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001987261649557 -0.001342692058654 0.000844077893982 1 1 1 + 29 0.157335173683012 0.173353829206980 -0.012760546741036 1 1 1 + 29 0.158826910150932 -0.011031132833663 0.244316442178081 1 1 1 + 29 0.007577732480083 0.166285461870437 0.261180204899000 1 1 1 + 29 -0.017192936238810 -0.000638306381958 0.482700568507560 1 1 1 + 29 0.163610600206542 0.157104183863974 0.499983483029025 1 1 1 + 29 0.174148350253010 -0.007260225644218 0.737788647747312 1 1 1 + 29 0.003430772174495 0.162938613084489 0.734342331241416 1 1 1 + 29 -0.003486753275571 0.318755602003439 0.013533458404027 1 1 1 + 29 0.152478271329516 0.486606313330409 0.019014013984113 1 1 1 + 29 0.170502954497020 0.335016194347064 0.279080988164707 1 1 1 + 29 0.005422823818698 0.509640905384141 0.261011352949526 1 1 1 + 29 0.000665002751851 0.333724768832154 0.505455849429504 1 1 1 + 29 0.162451351429433 0.499008523973410 0.524291191373346 1 1 1 + 29 0.184517367923070 0.333197587401412 0.739546587343445 1 1 1 + 29 -0.009053282694488 0.489756730701165 0.759737417167286 1 1 1 + 29 -0.004676672100380 0.678049012577163 -0.005293237172367 1 1 1 + 29 0.162503445814955 0.827787891059291 -0.004228779852178 1 1 1 + 29 0.173706686340309 0.667398922811415 0.272554562474958 1 1 1 + 29 -0.003244086190831 0.826531195836765 0.263454173654874 1 1 1 + 29 -0.002265956874526 0.660505584069053 0.517305197447790 1 1 1 + 29 0.179831879970533 0.831009476163612 0.502504853614617 1 1 1 + 29 0.155625920138994 0.655867384703731 0.767154611539903 1 1 1 + 29 -0.001191695954019 0.847305955346008 0.729900689551241 1 1 1 + 29 0.336254089916974 0.011208375095289 0.013986849772147 1 1 1 + 29 0.506644036694302 0.159434571309651 -0.024877139238525 1 1 1 + 29 0.506452094904939 -0.001672740142945 0.239278708518762 1 1 1 + 29 0.325486185619179 0.165563947168956 0.268857372630023 1 1 1 + 29 0.342531996360002 0.007529169884077 0.495982845547992 1 1 1 + 29 0.510618824865514 0.174618873605401 0.493722960321999 1 1 1 + 29 0.512349001231523 -0.005424081959630 0.725336035051307 1 1 1 + 29 0.341646826152639 0.157603777449987 0.746549722973590 1 1 1 + 29 0.327608311078333 0.318197363978176 0.017194549299053 1 1 1 + 29 0.501465259631297 0.493896155871372 0.014597980755538 1 1 1 + 29 0.505393547438029 0.329466110309376 0.226825723144850 1 1 1 + 29 0.331763589931887 0.502763679356401 0.258308598519578 1 1 1 + 29 0.344428995619637 0.338185452563866 0.497652793287250 1 1 1 + 29 0.493645130363239 0.491009678419945 0.507317580425388 1 1 1 + 29 0.503356062800976 0.337853452080372 0.769341204868006 1 1 1 + 29 0.335691777520556 0.495083084255056 0.784758494555232 1 1 1 + 29 0.339123596883399 0.675584634441184 0.024897696075343 1 1 1 + 29 0.506282425748748 0.830667360206946 0.015785145955951 1 1 1 + 29 0.496755231296502 0.667399773122357 0.268575590761660 1 1 1 + 29 0.333877965405046 0.841470855597562 0.263898340930695 1 1 1 + 29 0.339009741459918 0.655603025673829 0.525375447558175 1 1 1 + 29 0.499230789060333 0.836932976907563 0.498991800620901 1 1 1 + 29 0.494627654170280 0.660489881000211 0.769890307623402 1 1 1 + 29 0.346940956291043 0.834081171270344 0.763648216318811 1 1 1 + 29 0.661143370420302 0.002335520097201 -0.017747430964093 1 1 1 + 29 0.836692124761484 0.158648343763941 0.003612752538200 1 1 1 + 29 0.821322267037575 0.007338998199304 0.234091296273279 1 1 1 + 29 0.653665565821343 0.165089788791524 0.242036592901253 1 1 1 + 29 0.675808411913642 0.007292614680173 0.490650612893042 1 1 1 + 29 0.825956726128573 0.173538793560125 0.502445066208300 1 1 1 + 29 0.822878138437679 -0.007741349294016 0.741918579331719 1 1 1 + 29 0.675619121532718 0.179620998200108 0.756383651931106 1 1 1 + 29 0.678217677174438 0.331350838492084 -0.002973177461168 1 1 1 + 29 0.846357756912941 0.499323737391699 0.017438523988035 1 1 1 + 29 0.819977545631950 0.324080951520417 0.251887488627716 1 1 1 + 29 0.659806778690595 0.506853140750702 0.238458646707230 1 1 1 + 29 0.661900707968882 0.344890777345389 0.513544371632918 1 1 1 + 29 0.837009249840251 0.496202717560541 0.481392140345732 1 1 1 + 29 0.835574507153973 0.340599070506123 0.756365030587301 1 1 1 + 29 0.667380310543354 0.510427183124939 0.739721422732619 1 1 1 + 29 0.674848459698549 0.665168373400288 -0.010765523303690 1 1 1 + 29 0.831949345265416 0.841084802512341 0.015580042462344 1 1 1 + 29 0.828913888651182 0.674006296441796 0.241820999645215 1 1 1 + 29 0.663644025385274 0.838941376385592 0.264667389001820 1 1 1 + 29 0.673455732595309 0.660745431316171 0.494890096113444 1 1 1 + 29 0.836189593627180 0.822502752513485 0.497150828483077 1 1 1 + 29 0.832371374327392 0.672748500213897 0.763437935078628 1 1 1 + 29 0.665063460240864 0.833641481505253 0.756455929685722 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.249776627129904 0.013697189497951 0.258419046355285 + 29 -0.600196114195433 0.921742880540907 -0.342968821020949 + 29 -0.356169610120265 -0.556386064228444 -0.280713604273693 + 29 0.649574686716119 0.026629241150330 0.374735544917730 + 29 -0.478519031781753 -0.193991465179231 -0.342292008619329 + 29 -0.254551524939251 -0.127305185849637 -0.344835524335553 + 29 0.133740369403311 -0.369525308239307 -0.695983979928545 + 29 0.545048544563572 0.128146921896498 -0.529811307633437 + 29 0.141086283481581 -0.778459547391005 0.229680237951584 + 29 -0.717054748419517 -0.427110003146379 0.577093520146357 + 29 0.324469386369707 0.008101905593408 0.644611808889858 + 29 0.135788300808147 0.371717548793287 0.038748127335298 + 29 0.177691530234179 0.108688247378261 0.153576962530874 + 29 -0.511768847052343 -0.207162736984805 0.530268228554199 + 29 0.853758870570348 0.513030014813186 -0.454986954162295 + 29 -0.604595577547070 -0.533406426384571 -0.001672255175810 + 29 -0.096867824319007 0.499372782396899 -0.432080817595670 + 29 -0.349786223083243 -0.420512084884346 -0.131022614257226 + 29 0.281923102368426 -0.004031405467813 0.473290523390833 + 29 -0.498568229268500 -0.059459352414328 0.405399862080584 + 29 -0.132889031200628 -0.340411609709900 0.200437967656853 + 29 0.488207468788274 0.046387625522398 -0.537865814801933 + 29 -0.800003563012563 -0.365830214212590 0.125569283104946 + 29 -0.256306032755542 0.750216064287684 -0.771189678355968 + 29 0.427214568995715 0.638035190860992 0.444688200368267 + 29 0.395408195167293 -0.419229042506835 -0.752002919766069 + 29 0.470891139248920 -0.462840115550383 -0.636415789156648 + 29 -0.511004691364516 0.011894344965310 0.622374732241854 + 29 0.256224929203399 0.536878741332903 -0.109772047848408 + 29 0.436646409769758 0.179861102265591 -0.505628928561709 + 29 0.418731917566180 -0.720649317542427 -0.695587765962689 + 29 0.320972634404609 -0.553214798547667 0.120188874156008 + 29 -0.199637636571046 -0.538288343619006 0.403364633721348 + 29 0.160573655286319 -0.731406103403247 0.413954748952033 + 29 0.323443102850932 0.043726687054558 -0.949743465651861 + 29 0.029246094308216 0.319770868754925 0.297880107226246 + 29 0.265611152668083 0.564583434327494 -0.382342702130703 + 29 -0.611677596490613 -0.770293689328961 0.113141516151203 + 29 0.282708091140512 0.213337324779402 0.448991683615435 + 29 0.375166856139440 -0.356218236619454 0.319316606388015 + 29 0.555580721971711 0.538082709478658 0.545453376015367 + 29 0.163144677824724 -0.044362511938742 0.395723340301413 + 29 -0.233590955815308 0.005450775379303 0.224878018759455 + 29 -0.187286299252354 0.348442939996828 0.655480519806088 + 29 0.500115018745028 -0.510980014726421 0.121424206903436 + 29 -0.253908361999395 0.576909724734332 -0.162580726820968 + 29 -0.567462199814711 -0.258601570177654 0.325945709947948 + 29 0.648654908249793 -0.101487166122227 0.116913930367079 + 29 -0.398105346743351 0.213005069310150 -0.530714784573653 + 29 0.063929584090349 -0.401906229722624 0.561397681571970 + 29 -0.635546310704216 0.178523317259755 -0.742183427349039 + 29 -0.931881007126870 -0.147416308591470 0.208045697370280 + 29 0.512871699389018 0.364467772387085 -0.307635013697868 + 29 -0.367903145949674 0.016411472260143 0.123483334079505 + 29 -0.682615436018694 -0.651692612443829 -0.268238515429906 + 29 0.277965883720469 0.771813844054434 0.612349531955612 + 29 0.442278887795178 -0.582966379781445 -0.117298714951902 + 29 0.629385140742110 0.055971131449730 0.171240625028289 + 29 -0.674724300034739 -0.368260423364434 -0.128110374628475 + 29 -0.665598537078144 0.509309779200398 -0.602657056378791 + 29 -0.327800272640683 0.360356214011206 0.637391728274603 + 29 0.385148882720370 -0.171534715158156 -0.515681044746509 + 29 0.093816291930501 0.437858072548581 0.240962680461432 + 29 -0.220991627570134 0.603867001062565 -0.700996403052713 + 29 0.636740235269672 -0.082879982773248 -0.727571149552960 + 29 0.198144345111277 0.157390269261483 0.756013739534336 + 29 -0.202707350723650 0.667559875435698 -0.291749138284485 + 29 -0.321708404998396 0.551352606738166 0.479093434027899 + 29 0.545465690228623 -0.390972781517024 -0.307857276324018 + 29 0.689383396595469 -0.542867187671932 -0.230997300135183 + 29 -0.387071263619122 0.239027449128857 0.556428493186232 + 29 0.034190591628850 0.684845309464215 0.614204576797935 + Velocity (bohr/fs) + 29 0.000601973681611 -0.000100398647392 -0.003174861128458 + 29 -0.004641593730746 -0.001004076090559 -0.002891414526212 + 29 -0.000780819747810 -0.005010881784265 -0.002955778844192 + 29 0.001071533173779 0.002993785455884 0.001341443029020 + 29 -0.008427834574904 -0.001705880686357 -0.002783689502177 + 29 0.001216687855596 -0.004281102698519 0.002410280908695 + 29 0.001782621908823 -0.002901815998931 -0.001038451022490 + 29 -0.000694075713788 -0.004224809320030 -0.002749704546423 + 29 -0.001105675820358 -0.006670593979765 0.005782987740622 + 29 -0.004694009808885 -0.005129031319966 0.004279879980065 + 29 -0.002529622586351 0.000912329932849 0.008999363648258 + 29 0.001339460697366 0.002926662914469 0.004035759218321 + 29 -0.000590855476736 -0.000977799668809 -0.001858447195053 + 29 -0.000171551901325 0.001879395147579 0.008240232989174 + 29 0.007701947628029 -0.001675620783518 -0.002027920561616 + 29 -0.001569050363855 -0.001926530681255 0.004924097526246 + 29 -0.002645582955828 0.003409205671030 0.000413186879686 + 29 0.000079955476576 -0.000137722317616 -0.000200554673043 + 29 0.002857858668568 0.001298070881511 0.006398319330028 + 29 0.001107386252466 -0.004189288330061 0.003678528603863 + 29 0.000543943819864 -0.002620364466913 0.005987906980037 + 29 0.004291675532237 -0.002886070160471 0.003561784632766 + 29 -0.002013907520098 -0.005841811534151 0.004733334608368 + 29 0.000830093110673 0.006911364704624 -0.005025643355821 + 29 -0.000622146542173 0.002618738623777 0.004498808167341 + 29 0.000309863711973 -0.001145374317602 -0.006101436794744 + 29 0.000413156397942 0.004253198616655 -0.000757785786177 + 29 -0.000884756900231 -0.003266682936783 0.005672702070471 + 29 0.005091803491088 0.005182961781090 -0.002483645378495 + 29 0.002472554548339 0.003033312177804 -0.000282382828809 + 29 0.004818556955506 -0.000146748541209 -0.007187204165310 + 29 0.004614602457331 -0.001673332738359 -0.003697844033746 + 29 -0.000192266627041 -0.005199965664035 0.003482369871688 + 29 0.000049426365688 -0.001387301346731 0.003812597593622 + 29 0.001045201946418 -0.002397482621104 -0.005495115542989 + 29 -0.000446831507036 0.000780891837469 0.000787678995603 + 29 0.005726171295520 -0.001423142083157 0.002073306759719 + 29 -0.000516611456661 -0.000390207038206 -0.000357970127532 + 29 -0.000991003457243 -0.000295506323396 0.008648366165935 + 29 -0.002397215789164 -0.001996869283330 0.014004103342152 + 29 -0.000656082676321 0.002525237026779 0.007297939244468 + 29 0.002174153724306 -0.002119735382719 0.002367734759422 + 29 0.001179802140420 -0.000630123759658 0.007096936778759 + 29 -0.000957943256788 0.003576239505750 0.001135357256660 + 29 0.000320140837223 -0.004115441916746 0.009960673266071 + 29 0.002713273294768 -0.001522473993440 0.002376406294557 + 29 0.000936807339210 -0.000615175244846 0.005757153547295 + 29 0.005126154701667 -0.000173527526404 0.005720115712991 + 29 0.000199606987694 0.000457187065537 -0.003690211602750 + 29 0.002847526961359 -0.004406190363304 -0.002230645522915 + 29 -0.006341022137296 0.002882631542585 -0.002454518239516 + 29 -0.003728055445313 -0.001321322506376 -0.002846575650016 + 29 0.003825811718145 0.002525052702035 -0.002470007818032 + 29 -0.004202608025416 0.005416111305617 0.000703923486580 + 29 -0.001679019999469 -0.000424543819250 -0.001793853022059 + 29 0.006083296576313 0.004524150227678 -0.001704284574945 + 29 0.004591773120833 0.003009611890113 -0.002545354462296 + 29 0.004253839612259 0.000675894108693 0.006281434845034 + 29 -0.003926821901169 -0.003132705025492 0.004257634727933 + 29 -0.000997310455744 0.002126948750354 -0.001643120892207 + 29 0.001301547583584 0.004985234258962 0.000953035489421 + 29 -0.000094220482895 -0.002192403503799 -0.006809028622168 + 29 -0.001815791234665 0.000677461615569 0.001634600329534 + 29 0.002688310508541 0.003944453767031 0.000522689687451 + 29 0.001247219198767 -0.000506793468818 -0.000660484789293 + 29 -0.002383868166660 0.004804968033077 0.003027517055791 + 29 -0.001996639668124 0.000514232951201 -0.002903865898711 + 29 0.002138537708264 -0.000346455068386 0.003993754581605 + 29 -0.000340346085870 -0.000665079258157 -0.000832353740286 + 29 -0.002976163211744 -0.002539836469456 -0.000717141328077 + 29 0.001207984010118 0.001666365716135 0.002993782990246 + 29 -0.002112890283361 -0.004546791730541 -0.001621970654041 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459059E+06 + 29 0.1661517273E+03 -0.1678730959E+04 0.1899770062E+02 + 29 0.1662263282E+03 -0.1678699799E+04 0.1899938905E+02 + 29 0.1661755363E+03 -0.1678571834E+04 0.1899973151E+02 + 29 0.1661966106E+03 -0.1678359588E+04 0.1900198671E+02 + 29 0.1662189589E+03 -0.1678427068E+04 0.1900044511E+02 + 29 0.1662468720E+03 -0.1678173902E+04 0.1900339414E+02 + 29 0.1661634076E+03 -0.1678664924E+04 0.1900200722E+02 + 29 0.1661747995E+03 -0.1678950362E+04 0.1899410315E+02 + 29 0.1662423795E+03 -0.1678566341E+04 0.1899936332E+02 + 29 0.1661766260E+03 -0.1679062200E+04 0.1899460902E+02 + 29 0.1662107772E+03 -0.1678275229E+04 0.1900214676E+02 + 29 0.1662404275E+03 -0.1678522049E+04 0.1900096984E+02 + 29 0.1661743278E+03 -0.1678346988E+04 0.1900046915E+02 + 29 0.1662426684E+03 -0.1678243879E+04 0.1900266731E+02 + 29 0.1662329058E+03 -0.1678694392E+04 0.1899767602E+02 + 29 0.1662410105E+03 -0.1678330541E+04 0.1900241490E+02 + 29 0.1662399859E+03 -0.1678454372E+04 0.1900076599E+02 + 29 0.1661320718E+03 -0.1678654724E+04 0.1900197854E+02 + 29 0.1661786005E+03 -0.1678718581E+04 0.1899716387E+02 + 29 0.1662205971E+03 -0.1678508344E+04 0.1899762796E+02 + 29 0.1662006646E+03 -0.1678442212E+04 0.1899935580E+02 + 29 0.1662254510E+03 -0.1678791639E+04 0.1899665013E+02 + 29 0.1661853230E+03 -0.1678830421E+04 0.1899869827E+02 + 29 0.1661883222E+03 -0.1678494598E+04 0.1900055190E+02 + 29 0.1661671918E+03 -0.1679065047E+04 0.1899316592E+02 + 29 0.1662589550E+03 -0.1678133799E+04 0.1900385121E+02 + 29 0.1662424207E+03 -0.1678203770E+04 0.1900052744E+02 + 29 0.1662438763E+03 -0.1678627320E+04 0.1899840839E+02 + 29 0.1662456411E+03 -0.1678032574E+04 0.1900559234E+02 + 29 0.1661555455E+03 -0.1678666738E+04 0.1899639393E+02 + 29 0.1662619644E+03 -0.1678254527E+04 0.1900140116E+02 + 29 0.1661477905E+03 -0.1678563616E+04 0.1900048074E+02 + 29 0.1661595111E+03 -0.1678537378E+04 0.1900098743E+02 + 29 0.1662712555E+03 -0.1678197134E+04 0.1900583566E+02 + 29 0.1662242291E+03 -0.1678479539E+04 0.1899793587E+02 + 29 0.1661818715E+03 -0.1678555963E+04 0.1899768260E+02 + 29 0.1662742379E+03 -0.1678523310E+04 0.1899803807E+02 + 29 0.1662848706E+03 -0.1678369646E+04 0.1900182150E+02 + 29 0.1661894047E+03 -0.1678438213E+04 0.1899773057E+02 + 29 0.1661848883E+03 -0.1678469956E+04 0.1900036387E+02 + 29 0.1661888099E+03 -0.1678512841E+04 0.1900246296E+02 + 29 0.1661993669E+03 -0.1678457341E+04 0.1899897308E+02 + 29 0.1661869425E+03 -0.1678483945E+04 0.1899821892E+02 + 29 0.1662466796E+03 -0.1678301681E+04 0.1900203713E+02 + 29 0.1661908293E+03 -0.1678643583E+04 0.1899816442E+02 + 29 0.1662187485E+03 -0.1678414997E+04 0.1900067452E+02 + 29 0.1661912973E+03 -0.1678424443E+04 0.1900102573E+02 + 29 0.1661507785E+03 -0.1678852507E+04 0.1899604956E+02 + 29 0.1662556043E+03 -0.1677999319E+04 0.1900272040E+02 + 29 0.1662265332E+03 -0.1678436086E+04 0.1899933754E+02 + 29 0.1662866310E+03 -0.1678360996E+04 0.1899935040E+02 + 29 0.1662813715E+03 -0.1678098001E+04 0.1900342892E+02 + 29 0.1662467171E+03 -0.1678288537E+04 0.1899994852E+02 + 29 0.1661620615E+03 -0.1678491130E+04 0.1899989975E+02 + 29 0.1661776702E+03 -0.1678441558E+04 0.1900018881E+02 + 29 0.1662425898E+03 -0.1678145276E+04 0.1900293603E+02 + 29 0.1662419747E+03 -0.1678182344E+04 0.1900119461E+02 + 29 0.1661522757E+03 -0.1678513010E+04 0.1899926551E+02 + 29 0.1661879773E+03 -0.1678727516E+04 0.1899820366E+02 + 29 0.1661695335E+03 -0.1678443876E+04 0.1900196536E+02 + 29 0.1662037037E+03 -0.1678429223E+04 0.1899944738E+02 + 29 0.1661761776E+03 -0.1678620542E+04 0.1899721176E+02 + 29 0.1662138590E+03 -0.1678251210E+04 0.1900434482E+02 + 29 0.1662160254E+03 -0.1678635639E+04 0.1899771497E+02 + 29 0.1662288261E+03 -0.1678394379E+04 0.1900034535E+02 + 29 0.1662242857E+03 -0.1678436849E+04 0.1899866445E+02 + 29 0.1662270627E+03 -0.1678038697E+04 0.1900486692E+02 + 29 0.1662035551E+03 -0.1678360597E+04 0.1899947050E+02 + 29 0.1661723161E+03 -0.1678617601E+04 0.1899829206E+02 + 29 0.1662379748E+03 -0.1678103451E+04 0.1900401933E+02 + 29 0.1662356126E+03 -0.1678562017E+04 0.1899824788E+02 + 29 0.1661906789E+03 -0.1678457135E+04 0.1899920746E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5100000000E+02, Etot,Ep,Ek (eV) = -0.3576767218E+06 -0.3576787038E+06 0.1981993453E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5100000000E+02 0.21296E+03 0.30000E+03 0.34636E+03 0.10000E+03 0.17664E+05 + TOTAL MOMENTUM + 0.12674E+01 -0.11855E+01 0.53829E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9722819701E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726055E+03 -0.184447E+01 0.255187E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.184448E+01 0.726184E+03 -0.352058E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.255176E+00 -0.352051E+00 0.727189E+03 + Pressure Internal(Hartree/bohr^3) + -0.4625621384E-02 0.1175098024E-04 -0.1625736116E-05 + 0.1175098024E-04 -0.4626440668E-02 0.2242903401E-05 + -0.1625736116E-05 0.2242903401E-05 -0.4632847052E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998042328134582 0.998652568281246 0.000621089157995 1 1 1 + 29 0.157124670896114 0.173300944367752 0.987042434646335 1 1 1 + 29 0.158793282276981 0.988740976799540 0.244114305232866 1 1 1 + 29 0.007622756954388 0.166423753409001 0.261269349565416 1 1 1 + 29 0.982420578004215 0.999284143700959 0.482511017036303 1 1 1 + 29 0.163668656979165 0.156907050969444 0.500154329083022 1 1 1 + 29 0.174229870880784 0.992608133074194 0.737723892831831 1 1 1 + 29 0.003394858805546 0.162742298905478 0.734157103350659 1 1 1 + 29 0.996461117728008 0.318452493485553 0.013932289228447 1 1 1 + 29 0.152266160660517 0.486372054553841 0.019304913711818 1 1 1 + 29 0.170383679296662 0.335058337575593 0.279698629918901 1 1 1 + 29 0.005483831701362 0.509773680640786 0.261290958011593 1 1 1 + 29 0.000636430981651 0.333678781152751 0.505325295814306 1 1 1 + 29 0.162446992606208 0.499096903130120 0.524857361287854 1 1 1 + 29 0.184867655529411 0.333116496388721 0.739410654334325 1 1 1 + 29 0.990878365839559 0.489671346493354 0.760079081093388 1 1 1 + 29 0.995201633314515 0.678203215788904 0.994739959947892 1 1 1 + 29 0.162509588514348 0.827784459308943 0.995758678562484 1 1 1 + 29 0.173836906551257 0.667458993287328 0.272993532992644 1 1 1 + 29 0.996810620057150 0.826337835701855 0.263705149826355 1 1 1 + 29 0.997760131909376 0.660386757884989 0.517718552613499 1 1 1 + 29 0.180026979874489 0.830875656746549 0.502757617307978 1 1 1 + 29 0.155538357332432 0.655599728026986 0.767481706076712 1 1 1 + 29 0.998848491128935 0.847620398089849 0.729560081423730 1 1 1 + 29 0.336222327074653 0.011325046239357 0.014294327194973 1 1 1 + 29 0.506655606279129 0.159384521622600 0.974707410232113 1 1 1 + 29 0.506467914810042 0.998527226068136 0.239232802463788 1 1 1 + 29 0.325448832139335 0.165412763541619 0.269244435245666 1 1 1 + 29 0.342765727331917 0.007765156135790 0.495811674575757 1 1 1 + 29 0.510730141595097 0.174757922647182 0.493708667995866 1 1 1 + 29 0.512568957555206 0.994574166184142 0.724844659867270 1 1 1 + 29 0.341858031711464 0.157530243343664 0.746291897313492 1 1 1 + 29 0.327600812876921 0.317960601061900 0.017431936813014 1 1 1 + 29 0.501466423737285 0.493837097381414 0.014858169299983 1 1 1 + 29 0.505439633015315 0.329354909117235 0.226454413483680 1 1 1 + 29 0.331742717352465 0.502797564924524 0.258360127245744 1 1 1 + 29 0.344692003699284 0.338115679697576 0.497800652376996 1 1 1 + 29 0.493625508977685 0.490997012306370 0.507291557574548 1 1 1 + 29 0.503308248304175 0.337838292595317 0.769936544057628 1 1 1 + 29 0.335578272518955 0.494993208316631 0.785726787679867 1 1 1 + 29 0.339089367283053 0.675697679148721 0.025398328081726 1 1 1 + 29 0.506381851209723 0.830569621800906 0.015945277351532 1 1 1 + 29 0.496811435443883 0.667370588639939 0.269065637046635 1 1 1 + 29 0.333834964497406 0.841633839683403 0.263970244012960 1 1 1 + 29 0.339021054707044 0.655416236598384 0.526065271581886 1 1 1 + 29 0.499358065938564 0.836858523303166 0.499158385933825 1 1 1 + 29 0.494674951727014 0.660463233197684 0.770286336930316 1 1 1 + 29 0.347173533821755 0.834073853956875 0.764043866963084 1 1 1 + 29 0.661155385264609 0.002355178787138 0.982002095846450 1 1 1 + 29 0.836823390449229 0.158447343887840 0.003452099992217 1 1 1 + 29 0.821033404175868 0.007471086852846 0.233928775289059 1 1 1 + 29 0.653499636634586 0.165029701149574 0.241836909470203 1 1 1 + 29 0.675981790917021 0.007406864108024 0.490482462171880 1 1 1 + 29 0.825764905340576 0.173789201249885 0.502492611829213 1 1 1 + 29 0.822805245537287 0.992243567542211 0.741796928985596 1 1 1 + 29 0.675898562115280 0.179824869345096 0.756258985556698 1 1 1 + 29 0.678426979056062 0.331494122025050 0.996851448929731 1 1 1 + 29 0.846550120145425 0.499354609757696 0.017872550915663 1 1 1 + 29 0.819800625449165 0.323938621621439 0.252184237023335 1 1 1 + 29 0.659765299367109 0.506947963692593 0.238350959986852 1 1 1 + 29 0.661963201803357 0.345118851270117 0.513603814378373 1 1 1 + 29 0.837002200193229 0.496102506586314 0.480925118120485 1 1 1 + 29 0.835489862079311 0.340627346696085 0.756475917488210 1 1 1 + 29 0.667506202740335 0.510605414031199 0.739765036267334 1 1 1 + 29 0.674901700223711 0.665145510831919 0.989196277141954 1 1 1 + 29 0.831837694717334 0.841305956573238 0.015782174587943 1 1 1 + 29 0.828822950577369 0.674025417296077 0.241622580228913 1 1 1 + 29 0.663745191649841 0.838921498165337 0.264939463880550 1 1 1 + 29 0.673436178084829 0.660717400231300 0.494835572322835 1 1 1 + 29 0.836047113606255 0.822389065942955 0.497103492759427 1 1 1 + 29 0.832429954570482 0.672823907646999 0.763639818744848 1 1 1 + 29 0.664965489514646 0.833426383732355 0.756336955015301 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001957671865419 -0.001347431718754 0.000621089157995 1 1 1 + 29 0.157124670896114 0.173300944367752 -0.012957565353666 1 1 1 + 29 0.158793282276981 -0.011259023200461 0.244114305232866 1 1 1 + 29 0.007622756954388 0.166423753409001 0.261269349565416 1 1 1 + 29 -0.017579421995786 -0.000715856299042 0.482511017036303 1 1 1 + 29 0.163668656979165 0.156907050969443 0.500154329083021 1 1 1 + 29 0.174229870880783 -0.007391866925806 0.737723892831832 1 1 1 + 29 0.003394858805546 0.162742298905478 0.734157103350660 1 1 1 + 29 -0.003538882271991 0.318452493485553 0.013932289228448 1 1 1 + 29 0.152266160660517 0.486372054553840 0.019304913711818 1 1 1 + 29 0.170383679296662 0.335058337575593 0.279698629918901 1 1 1 + 29 0.005483831701362 0.509773680640787 0.261290958011592 1 1 1 + 29 0.000636430981651 0.333678781152751 0.505325295814305 1 1 1 + 29 0.162446992606208 0.499096903130121 0.524857361287854 1 1 1 + 29 0.184867655529411 0.333116496388723 0.739410654334326 1 1 1 + 29 -0.009121634160440 0.489671346493354 0.760079081093388 1 1 1 + 29 -0.004798366685485 0.678203215788904 -0.005260040052107 1 1 1 + 29 0.162509588514349 0.827784459308943 -0.004241321437517 1 1 1 + 29 0.173836906551256 0.667458993287328 0.272993532992645 1 1 1 + 29 -0.003189379942851 0.826337835701855 0.263705149826354 1 1 1 + 29 -0.002239868090623 0.660386757884990 0.517718552613499 1 1 1 + 29 0.180026979874489 0.830875656746549 0.502757617307977 1 1 1 + 29 0.155538357332431 0.655599728026985 0.767481706076712 1 1 1 + 29 -0.001151508871065 0.847620398089849 0.729560081423730 1 1 1 + 29 0.336222327074653 0.011325046239357 0.014294327194973 1 1 1 + 29 0.506655606279128 0.159384521622599 -0.025292589767887 1 1 1 + 29 0.506467914810042 -0.001472773931864 0.239232802463789 1 1 1 + 29 0.325448832139334 0.165412763541618 0.269244435245666 1 1 1 + 29 0.342765727331917 0.007765156135791 0.495811674575757 1 1 1 + 29 0.510730141595096 0.174757922647181 0.493708667995866 1 1 1 + 29 0.512568957555206 -0.005425833815859 0.724844659867270 1 1 1 + 29 0.341858031711464 0.157530243343665 0.746291897313493 1 1 1 + 29 0.327600812876921 0.317960601061899 0.017431936813014 1 1 1 + 29 0.501466423737286 0.493837097381414 0.014858169299983 1 1 1 + 29 0.505439633015315 0.329354909117235 0.226454413483681 1 1 1 + 29 0.331742717352465 0.502797564924523 0.258360127245743 1 1 1 + 29 0.344692003699284 0.338115679697575 0.497800652376996 1 1 1 + 29 0.493625508977686 0.490997012306369 0.507291557574548 1 1 1 + 29 0.503308248304175 0.337838292595318 0.769936544057628 1 1 1 + 29 0.335578272518955 0.494993208316631 0.785726787679866 1 1 1 + 29 0.339089367283053 0.675697679148721 0.025398328081726 1 1 1 + 29 0.506381851209723 0.830569621800906 0.015945277351532 1 1 1 + 29 0.496811435443883 0.667370588639939 0.269065637046635 1 1 1 + 29 0.333834964497406 0.841633839683404 0.263970244012959 1 1 1 + 29 0.339021054707043 0.655416236598383 0.526065271581886 1 1 1 + 29 0.499358065938564 0.836858523303167 0.499158385933825 1 1 1 + 29 0.494674951727015 0.660463233197685 0.770286336930315 1 1 1 + 29 0.347173533821755 0.834073853956876 0.764043866963083 1 1 1 + 29 0.661155385264608 0.002355178787138 -0.017997904153549 1 1 1 + 29 0.836823390449229 0.158447343887840 0.003452099992217 1 1 1 + 29 0.821033404175869 0.007471086852846 0.233928775289059 1 1 1 + 29 0.653499636634586 0.165029701149574 0.241836909470203 1 1 1 + 29 0.675981790917022 0.007406864108024 0.490482462171881 1 1 1 + 29 0.825764905340577 0.173789201249884 0.502492611829213 1 1 1 + 29 0.822805245537287 -0.007756432457789 0.741796928985596 1 1 1 + 29 0.675898562115280 0.179824869345096 0.756258985556697 1 1 1 + 29 0.678426979056062 0.331494122025050 -0.003148551070269 1 1 1 + 29 0.846550120145426 0.499354609757696 0.017872550915664 1 1 1 + 29 0.819800625449165 0.323938621621438 0.252184237023335 1 1 1 + 29 0.659765299367109 0.506947963692592 0.238350959986853 1 1 1 + 29 0.661963201803357 0.345118851270118 0.513603814378374 1 1 1 + 29 0.837002200193228 0.496102506586313 0.480925118120486 1 1 1 + 29 0.835489862079311 0.340627346696086 0.756475917488211 1 1 1 + 29 0.667506202740335 0.510605414031199 0.739765036267333 1 1 1 + 29 0.674901700223710 0.665145510831920 -0.010803722858045 1 1 1 + 29 0.831837694717335 0.841305956573237 0.015782174587943 1 1 1 + 29 0.828822950577369 0.674025417296076 0.241622580228913 1 1 1 + 29 0.663745191649840 0.838921498165338 0.264939463880550 1 1 1 + 29 0.673436178084829 0.660717400231301 0.494835572322835 1 1 1 + 29 0.836047113606255 0.822389065942955 0.497103492759426 1 1 1 + 29 0.832429954570482 0.672823907646999 0.763639818744847 1 1 1 + 29 0.664965489514645 0.833426383732354 0.756336955015301 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.246444102937052 0.019531577328191 0.243062877855090 + 29 -0.619755628093167 0.924202540487066 -0.341306901236661 + 29 -0.341602799780351 -0.570397919301736 -0.298350712903637 + 29 0.649169418855145 0.053646617986144 0.363844939777838 + 29 -0.489485291542427 -0.209982786079502 -0.324773686611062 + 29 -0.241648073268789 -0.123342817117954 -0.340851645015571 + 29 0.120668011945829 -0.376996531206098 -0.699613834226400 + 29 0.548580685136663 0.119351411224776 -0.526166825822526 + 29 0.149700843758804 -0.800519674687131 0.245520766433704 + 29 -0.724067969563154 -0.426129886048668 0.580151276121588 + 29 0.297434085565373 0.007185115665528 0.655474841414572 + 29 0.126305203910656 0.367782020443400 0.036604625418204 + 29 0.178266850967739 0.100736880066298 0.127461839969569 + 29 -0.512403499312791 -0.193569007876277 0.545986900820359 + 29 0.869684560135378 0.521281326464251 -0.457814987756943 + 29 -0.600338185970684 -0.525880759164900 0.008691833097120 + 29 -0.103436200530926 0.499191931012105 -0.432675386334961 + 29 -0.347186369095930 -0.413863785893462 -0.125756948268955 + 29 0.285650330222319 0.002266787362479 0.476820191243219 + 29 -0.496032297952784 -0.059816342463774 0.408112254030484 + 29 -0.123870394233271 -0.349735198355608 0.203486994471472 + 29 0.485897144672971 0.034354453214989 -0.537890795755880 + 29 -0.804682415562362 -0.381039155590510 0.116422323803649 + 29 -0.253730367778523 0.773933258881916 -0.781860767862873 + 29 0.427064089615879 0.634356805595391 0.460599758661040 + 29 0.385092129117456 -0.407396681424877 -0.757731032400931 + 29 0.464218063193103 -0.438309209469453 -0.635942252304547 + 29 -0.506382423698091 -0.012950054357756 0.640959553088362 + 29 0.260742134140200 0.567766483159012 -0.125913193000670 + 29 0.422748331608353 0.175807799726400 -0.507659838161092 + 29 0.419455854716967 -0.728011782642471 -0.707618884100193 + 29 0.332639541996688 -0.548967034417852 0.105542582087025 + 29 -0.181858510328846 -0.531485773323942 0.396940538992881 + 29 0.159216991295543 -0.745420084222377 0.415787097582918 + 29 0.321609407530228 0.044025929113375 -0.959082565342636 + 29 0.033136151755761 0.326938243061275 0.290092498775636 + 29 0.271734063318149 0.555905235747806 -0.371993858241406 + 29 -0.615763792206773 -0.766186204761321 0.096540479634462 + 29 0.273646341181170 0.196015179160293 0.478957801504895 + 29 0.365464024221752 -0.369481078849297 0.336721711240520 + 29 0.548246005230600 0.542087867332388 0.554769106298312 + 29 0.156174812952999 -0.051630771647862 0.380767258157308 + 29 -0.219030521658727 -0.000653575288990 0.236228989876437 + 29 -0.204520450039387 0.353901738646614 0.649371942983194 + 29 0.497942867056232 -0.512028640973183 0.129343562328965 + 29 -0.236739042728844 0.574065526712439 -0.146969655861925 + 29 -0.559868340095877 -0.246601532644314 0.326980747041287 + 29 0.656557829693690 -0.107323259367098 0.122691050826520 + 29 -0.385931582790330 0.216015383336690 -0.527833502068798 + 29 0.075158900942295 -0.418181518209159 0.556364531957978 + 29 -0.656472786680862 0.177122702803532 -0.743985972768242 + 29 -0.940322841711605 -0.158845805410064 0.218294426367119 + 29 0.521499639130515 0.366225896980490 -0.312190220166750 + 29 -0.383316148125428 0.031498355910396 0.127612005572966 + 29 -0.677906999838254 -0.645796433008065 -0.270940210408180 + 29 0.304657846351739 0.782829121155203 0.598495082924236 + 29 0.444631530939534 -0.577110613415719 -0.135085750764974 + 29 0.632352578353313 0.067464350833424 0.178759758685887 + 29 -0.677565982867922 -0.366966931042132 -0.102972748797142 + 29 -0.669335157513099 0.518036051727818 -0.606168047545482 + 29 -0.307689194647055 0.361778498621436 0.629137013632871 + 29 0.384527536403337 -0.182606643941053 -0.535741915415424 + 29 0.070873289359718 0.425387485857412 0.245663152255168 + 29 -0.213853271306657 0.614854987276889 -0.698144011596003 + 29 0.634880497749605 -0.085238293040622 -0.733406383284167 + 29 0.191587963063731 0.170024508786989 0.761973100521615 + 29 -0.207001897454025 0.663126318584884 -0.304132680209571 + 29 -0.299266277572052 0.544739485825627 0.486687549803123 + 29 0.536779642002252 -0.384289761280135 -0.315560347729577 + 29 0.677498472191384 -0.538798196588511 -0.236598269056212 + 29 -0.387986817400616 0.236460268072165 0.562102058094362 + 29 0.024973584128295 0.671961413217888 0.607310037878731 + Velocity (bohr/fs) + 29 0.000611975774317 -0.000095301742738 -0.002938661356962 + 29 -0.004029518741999 -0.001159833147170 -0.002520466919449 + 29 -0.000610582901004 -0.004376090970781 -0.002593023910122 + 29 0.000791316063867 0.002695507327071 0.001111829524035 + 29 -0.007486804289852 -0.001486992409615 -0.002425430821718 + 29 0.001167692840710 -0.003836011168296 0.002272616698504 + 29 0.001576796404303 -0.002521368614061 -0.000748180575626 + 29 -0.000776832546744 -0.003853156880058 -0.002341589919711 + 29 -0.001039279504874 -0.005814759686248 0.005163090704155 + 29 -0.004046697006768 -0.004520262206838 0.003711083206910 + 29 -0.002371793586459 0.000822685583034 0.007958127966329 + 29 0.001175115817203 0.002544790065533 0.003638155090085 + 29 -0.000582767616092 -0.000912563263035 -0.001718475863801 + 29 -0.000015207032602 0.001753761046757 0.007302422012456 + 29 0.006727403296067 -0.001656076962188 -0.001708630604509 + 29 -0.001253899021407 -0.001596964238290 0.004450572337673 + 29 -0.002364328485228 0.002945640111226 0.000491641284500 + 29 0.000167474343330 -0.000010546398013 -0.000146236569130 + 29 0.002506070569936 0.001173735814094 0.005654505861361 + 29 0.001136952308145 -0.003770951011532 0.003214390479007 + 29 0.000526809529398 -0.002274627709084 0.005358078660315 + 29 0.003746759942819 -0.002620121244905 0.003366885929909 + 29 -0.001601465182442 -0.005179164823740 0.004246024593347 + 29 0.000820089482007 0.006039912247882 -0.004331216587686 + 29 -0.000679116034973 0.002193635109119 0.003943412972619 + 29 0.000173525652367 -0.000922552379753 -0.005309682099053 + 29 0.000245788910182 0.003968097013367 -0.000511282862101 + 29 -0.000660892353142 -0.002953034644257 0.004955746274578 + 29 0.004532535132105 0.004534680123598 -0.002213099733329 + 29 0.002117887325383 0.002693627603425 -0.000116887972036 + 29 0.004241639930164 0.000065192430410 -0.006305797646279 + 29 0.004082468231985 -0.001362207212147 -0.003373791629477 + 29 -0.000121710192571 -0.004554814821454 0.003038860931416 + 29 0.000001006044664 -0.001052457541112 0.003333376196169 + 29 0.000856792756548 -0.002179381028959 -0.004707041779674 + 29 -0.000412469152529 0.000617622274782 0.000631780274103 + 29 0.005103239313906 -0.001439598745948 0.001977358117934 + 29 -0.000299388769547 -0.000142907062306 -0.000352253948784 + 29 -0.000971883332094 -0.000323055715642 0.007691642099464 + 29 -0.002268309628316 -0.001706113716191 0.012570525795523 + 29 -0.000743878477076 0.002135360392054 0.006447286904572 + 29 0.001921887315901 -0.001903193305800 0.002034450120047 + 29 0.001128395173370 -0.000570305877206 0.006352864786469 + 29 -0.000812496491447 0.003137101281878 0.000848180662193 + 29 0.000153102565061 -0.003580760204316 0.008970496047189 + 29 0.002519892410505 -0.001533561600043 0.002190620441427 + 29 0.001000872087727 -0.000487136358955 0.005115462159262 + 29 0.004455931407107 -0.000128354825679 0.005138430115685 + 29 0.000287534087578 0.000354715323994 -0.003191485327196 + 29 0.002555252682239 -0.003871320321619 -0.002169233568201 + 29 -0.005556009794656 0.002557410939007 -0.002015977359564 + 29 -0.003114568574546 -0.001152685822376 -0.002631618656692 + 29 0.003317373953824 0.002182925157807 -0.002148305302154 + 29 -0.003696681837369 0.004889782700669 0.000602073342633 + 29 -0.001332064621045 -0.000206589800744 -0.001548055858546 + 29 0.005419907102819 0.003877634332838 -0.001706100720903 + 29 0.004029966060370 0.002879221737528 -0.002266605813389 + 29 0.003673270340533 0.000594169675426 0.005630801602311 + 29 -0.003365268944559 -0.002731641778130 0.003880590046060 + 29 -0.000719273754416 0.001782510688027 -0.001320329511301 + 29 0.001263432714966 0.004408171660465 0.000688590582028 + 29 -0.000190300191020 -0.001933629705712 -0.006011962132991 + 29 -0.001664022678056 0.000494543816748 0.001411264324188 + 29 0.002489703825552 0.003399451375681 0.000663621047799 + 29 0.000953845970024 -0.000435194895959 -0.000397558291686 + 29 -0.002208317408200 0.004299116287606 0.002529639772419 + 29 -0.001749063920260 0.000283137399990 -0.002543796131783 + 29 0.002018114335463 -0.000462909489155 0.003478567352958 + 29 -0.000455495602330 -0.000495366477434 -0.000667326511290 + 29 -0.002877228452449 -0.002148354563653 -0.000584453160479 + 29 0.001197910672475 0.001441502420230 0.002553700733279 + 29 -0.001918196468659 -0.004295747432355 -0.001633143784498 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459059E+06 + 29 0.1661529663E+03 -0.1678738538E+04 0.1899771674E+02 + 29 0.1662278189E+03 -0.1678701538E+04 0.1899933205E+02 + 29 0.1661759942E+03 -0.1678580255E+04 0.1899972260E+02 + 29 0.1661969326E+03 -0.1678361103E+04 0.1900201929E+02 + 29 0.1662198327E+03 -0.1678449928E+04 0.1900056495E+02 + 29 0.1662475921E+03 -0.1678176475E+04 0.1900346534E+02 + 29 0.1661640772E+03 -0.1678659356E+04 0.1900203906E+02 + 29 0.1661755781E+03 -0.1678956230E+04 0.1899398576E+02 + 29 0.1662458784E+03 -0.1678575881E+04 0.1899943593E+02 + 29 0.1661778742E+03 -0.1679058959E+04 0.1899453127E+02 + 29 0.1662104418E+03 -0.1678280554E+04 0.1900216426E+02 + 29 0.1662431688E+03 -0.1678522650E+04 0.1900104020E+02 + 29 0.1661745624E+03 -0.1678362068E+04 0.1900053691E+02 + 29 0.1662447100E+03 -0.1678226018E+04 0.1900262291E+02 + 29 0.1662351996E+03 -0.1678701374E+04 0.1899762801E+02 + 29 0.1662406960E+03 -0.1678331760E+04 0.1900239262E+02 + 29 0.1662413577E+03 -0.1678460456E+04 0.1900080285E+02 + 29 0.1661325111E+03 -0.1678655727E+04 0.1900201500E+02 + 29 0.1661801209E+03 -0.1678719743E+04 0.1899715339E+02 + 29 0.1662208176E+03 -0.1678521417E+04 0.1899756770E+02 + 29 0.1662010276E+03 -0.1678439827E+04 0.1899931707E+02 + 29 0.1662269247E+03 -0.1678793431E+04 0.1899660136E+02 + 29 0.1661877358E+03 -0.1678820259E+04 0.1899871434E+02 + 29 0.1661903453E+03 -0.1678493786E+04 0.1900050611E+02 + 29 0.1661684475E+03 -0.1679074350E+04 0.1899313263E+02 + 29 0.1662603720E+03 -0.1678119319E+04 0.1900389740E+02 + 29 0.1662418428E+03 -0.1678201589E+04 0.1900043886E+02 + 29 0.1662472408E+03 -0.1678613172E+04 0.1899837367E+02 + 29 0.1662498471E+03 -0.1678041223E+04 0.1900578511E+02 + 29 0.1661566932E+03 -0.1678669479E+04 0.1899638314E+02 + 29 0.1662636913E+03 -0.1678249576E+04 0.1900142348E+02 + 29 0.1661488111E+03 -0.1678558460E+04 0.1900054274E+02 + 29 0.1661593374E+03 -0.1678540925E+04 0.1900101453E+02 + 29 0.1662754789E+03 -0.1678194123E+04 0.1900598548E+02 + 29 0.1662263822E+03 -0.1678482131E+04 0.1899786239E+02 + 29 0.1661813088E+03 -0.1678558993E+04 0.1899758641E+02 + 29 0.1662759134E+03 -0.1678534152E+04 0.1899807499E+02 + 29 0.1662853490E+03 -0.1678383091E+04 0.1900185338E+02 + 29 0.1661899861E+03 -0.1678444528E+04 0.1899764042E+02 + 29 0.1661863181E+03 -0.1678464274E+04 0.1900031971E+02 + 29 0.1661896977E+03 -0.1678512681E+04 0.1900252758E+02 + 29 0.1661987156E+03 -0.1678458324E+04 0.1899888633E+02 + 29 0.1661873463E+03 -0.1678478369E+04 0.1899818552E+02 + 29 0.1662476798E+03 -0.1678300467E+04 0.1900201797E+02 + 29 0.1661913819E+03 -0.1678645685E+04 0.1899811689E+02 + 29 0.1662193397E+03 -0.1678416352E+04 0.1900066237E+02 + 29 0.1661922783E+03 -0.1678420700E+04 0.1900104431E+02 + 29 0.1661514288E+03 -0.1678867731E+04 0.1899601306E+02 + 29 0.1662552708E+03 -0.1678005697E+04 0.1900280855E+02 + 29 0.1662282196E+03 -0.1678432828E+04 0.1899932814E+02 + 29 0.1662906414E+03 -0.1678352305E+04 0.1899938764E+02 + 29 0.1662836573E+03 -0.1678083829E+04 0.1900342587E+02 + 29 0.1662496301E+03 -0.1678279767E+04 0.1899991197E+02 + 29 0.1661649333E+03 -0.1678464991E+04 0.1899986995E+02 + 29 0.1661783135E+03 -0.1678438858E+04 0.1900019556E+02 + 29 0.1662445205E+03 -0.1678134293E+04 0.1900295229E+02 + 29 0.1662424783E+03 -0.1678191770E+04 0.1900123675E+02 + 29 0.1661527161E+03 -0.1678498178E+04 0.1899917850E+02 + 29 0.1661898728E+03 -0.1678728057E+04 0.1899822502E+02 + 29 0.1661708006E+03 -0.1678428310E+04 0.1900193102E+02 + 29 0.1662041524E+03 -0.1678429555E+04 0.1899946855E+02 + 29 0.1661778118E+03 -0.1678620859E+04 0.1899712726E+02 + 29 0.1662153849E+03 -0.1678246115E+04 0.1900443168E+02 + 29 0.1662161786E+03 -0.1678632057E+04 0.1899761459E+02 + 29 0.1662314214E+03 -0.1678391601E+04 0.1900041136E+02 + 29 0.1662244964E+03 -0.1678429417E+04 0.1899852784E+02 + 29 0.1662285732E+03 -0.1678026186E+04 0.1900490043E+02 + 29 0.1662044821E+03 -0.1678363939E+04 0.1899951672E+02 + 29 0.1661739536E+03 -0.1678614623E+04 0.1899837649E+02 + 29 0.1662382149E+03 -0.1678094945E+04 0.1900403399E+02 + 29 0.1662369462E+03 -0.1678567568E+04 0.1899826325E+02 + 29 0.1661903977E+03 -0.1678457542E+04 0.1899919384E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5200000000E+02, Etot,Ep,Ek (eV) = -0.3576770657E+06 -0.3576786284E+06 0.1562719911E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5200000000E+02 0.16791E+03 0.30000E+03 0.34293E+03 0.10000E+03 0.17832E+05 + TOTAL MOMENTUM + 0.11505E+01 -0.10754E+01 0.48839E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9179634228E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725831E+03 -0.185858E+01 0.265979E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.185860E+01 0.726005E+03 -0.357003E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.266004E+00 -0.356984E+00 0.727001E+03 + Pressure Internal(Hartree/bohr^3) + -0.4624194761E-02 0.1184087449E-04 -0.1694604047E-05 + 0.1184087449E-04 -0.4625300380E-02 0.2274367514E-05 + -0.1694604047E-05 0.2274367514E-05 -0.4631645417E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998072410624966 0.998648015299392 0.000414265274150 1 1 1 + 29 0.156942265076728 0.173240736687859 0.986870806328184 1 1 1 + 29 0.158767373692110 0.988542165142004 0.243937182962841 1 1 1 + 29 0.007654891791578 0.166548294256863 0.261342822602261 1 1 1 + 29 0.982077043620476 0.999216700592169 0.482345821686109 1 1 1 + 29 0.163724459105331 0.156730143712203 0.500315879048302 1 1 1 + 29 0.174302099848750 0.992493921813205 0.737679217835438 1 1 1 + 29 0.003355025115652 0.162562901095918 0.733999847104692 1 1 1 + 29 0.996411909098786 0.318188618879527 0.014288619095381 1 1 1 + 29 0.152083687712269 0.486165553518272 0.019556802077677 1 1 1 + 29 0.170271686652864 0.335096412424343 0.280244954819815 1 1 1 + 29 0.005537406513933 0.509889041695683 0.261543474477214 1 1 1 + 29 0.000608178494046 0.333635787000132 0.505204502804829 1 1 1 + 29 0.162449868628540 0.499179528962530 0.525359253580940 1 1 1 + 29 0.185173340713422 0.333036107350622 0.739296680699827 1 1 1 + 29 0.990824452650979 0.489601014588814 0.760388363950137 1 1 1 + 29 0.995092787959392 0.678336234805131 0.994778670952741 1 1 1 + 29 0.162519775832269 0.827786862705582 0.995749831387684 1 1 1 + 29 0.173951047207681 0.667513370945892 0.273381598217734 1 1 1 + 29 0.996866775273133 0.826163499543194 0.263924314792325 1 1 1 + 29 0.997785411045869 0.660283790634100 0.518088877343671 1 1 1 + 29 0.180197217451625 0.830753994491346 0.502997298944796 1 1 1 + 29 0.155469765150488 0.655362376894387 0.767775640890566 1 1 1 + 29 0.998888268983741 0.847894892550508 0.729267199903241 1 1 1 + 29 0.336187870958361 0.011422271138119 0.014563618734253 1 1 1 + 29 0.506660956760095 0.159344615463070 0.974346259412680 1 1 1 + 29 0.506476061185858 0.998714179379447 0.239203927589713 1 1 1 + 29 0.325421743607613 0.165276003917994 0.269582206842189 1 1 1 + 29 0.342973952875337 0.007971335552333 0.495659154561253 1 1 1 + 29 0.510825334925540 0.174881522704531 0.493705864127717 1 1 1 + 29 0.512762593260752 0.994582274796254 0.724413740483390 1 1 1 + 29 0.342044897735361 0.157470951926278 0.746056267606370 1 1 1 + 29 0.327596443412442 0.317753235024332 0.017639017245365 1 1 1 + 29 0.501465357728273 0.493793533287354 0.015085524906335 1 1 1 + 29 0.505477091223131 0.329253604147355 0.226137264791463 1 1 1 + 29 0.331723371064515 0.502823902207499 0.258401003564524 1 1 1 + 29 0.344926600116537 0.338045080779271 0.497942004383657 1 1 1 + 29 0.493615937689940 0.490995743898661 0.507266059282193 1 1 1 + 29 0.503261296812793 0.337821951700522 0.770466194936611 1 1 1 + 29 0.335470600146346 0.494916725241658 0.786597076810391 1 1 1 + 29 0.339051063096020 0.675792848257591 0.025840685055238 1 1 1 + 29 0.506469824322889 0.830481784440422 0.016082707406488 1 1 1 + 29 0.496865258374993 0.667344163978507 0.269504769433723 1 1 1 + 29 0.333798740841393 0.841776746740240 0.264022396991678 1 1 1 + 29 0.339024670119967 0.655253874424910 0.526687484550152 1 1 1 + 29 0.499476497661878 0.836783443032799 0.499312203755735 1 1 1 + 29 0.494725246781765 0.660442381514509 0.770638502098792 1 1 1 + 29 0.347375443362816 0.834068655702383 0.764399770118847 1 1 1 + 29 0.661171407172295 0.002370107528729 0.981785778037214 1 1 1 + 29 0.836941281257424 0.158270860702207 0.003295477476626 1 1 1 + 29 0.820780513988465 0.007588365141631 0.233796436673896 1 1 1 + 29 0.653361871788344 0.164977393190721 0.241651688765719 1 1 1 + 29 0.676131881007639 0.007505466421607 0.490336398828216 1 1 1 + 29 0.825596271642170 0.174015584420018 0.502533126276914 1 1 1 + 29 0.822748252044974 0.992238506635220 0.741692158569547 1 1 1 + 29 0.676147603538215 0.179999096925773 0.756134115311717 1 1 1 + 29 0.678610629397653 0.331631584425410 0.996695305679814 1 1 1 + 29 0.846715928601028 0.499381673436675 0.018262092713539 1 1 1 + 29 0.819649406413488 0.323814595751246 0.252455069022863 1 1 1 + 29 0.659736644050088 0.507026949047663 0.238265533511336 1 1 1 + 29 0.662023902230767 0.345320607480020 0.513645085831017 1 1 1 + 29 0.836990694129851 0.496014174014430 0.480512822560922 1 1 1 + 29 0.835412252335687 0.340647292275080 0.756571444033006 1 1 1 + 29 0.667623075529148 0.510758655389413 0.739818484852572 1 1 1 + 29 0.674941466907273 0.665125938600754 0.989176329278105 1 1 1 + 29 0.831734017587188 0.841503998921881 0.015950031027117 1 1 1 + 29 0.828743341667482 0.674033904483436 0.241448940552007 1 1 1 + 29 0.663840806822870 0.838896239203247 0.265176169009319 1 1 1 + 29 0.673411318323099 0.660697129331564 0.494792492027345 1 1 1 + 29 0.835909042054252 0.822293271666899 0.497065345566348 1 1 1 + 29 0.832488179693718 0.672889057621158 0.763811442832366 1 1 1 + 29 0.664876421552293 0.833222613584625 0.756217063847399 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001927589375035 -0.001351984700608 0.000414265274151 1 1 1 + 29 0.156942265076728 0.173240736687859 -0.013129193671816 1 1 1 + 29 0.158767373692110 -0.011457834857997 0.243937182962842 1 1 1 + 29 0.007654891791577 0.166548294256863 0.261342822602261 1 1 1 + 29 -0.017922956379525 -0.000783299407831 0.482345821686109 1 1 1 + 29 0.163724459105331 0.156730143712202 0.500315879048301 1 1 1 + 29 0.174302099848750 -0.007506078186795 0.737679217835439 1 1 1 + 29 0.003355025115652 0.162562901095918 0.733999847104693 1 1 1 + 29 -0.003588090901214 0.318188618879527 0.014288619095381 1 1 1 + 29 0.152083687712269 0.486165553518271 0.019556802077677 1 1 1 + 29 0.170271686652863 0.335096412424343 0.280244954819815 1 1 1 + 29 0.005537406513933 0.509889041695684 0.261543474477214 1 1 1 + 29 0.000608178494046 0.333635787000133 0.505204502804828 1 1 1 + 29 0.162449868628540 0.499179528962530 0.525359253580940 1 1 1 + 29 0.185173340713423 0.333036107350623 0.739296680699828 1 1 1 + 29 -0.009175547349021 0.489601014588814 0.760388363950137 1 1 1 + 29 -0.004907212040608 0.678336234805131 -0.005221329047258 1 1 1 + 29 0.162519775832269 0.827786862705582 -0.004250168612317 1 1 1 + 29 0.173951047207680 0.667513370945892 0.273381598217734 1 1 1 + 29 -0.003133224726868 0.826163499543194 0.263924314792325 1 1 1 + 29 -0.002214588954130 0.660283790634101 0.518088877343671 1 1 1 + 29 0.180197217451625 0.830753994491346 0.502997298944795 1 1 1 + 29 0.155469765150487 0.655362376894386 0.767775640890566 1 1 1 + 29 -0.001111731016259 0.847894892550509 0.729267199903241 1 1 1 + 29 0.336187870958361 0.011422271138119 0.014563618734254 1 1 1 + 29 0.506660956760095 0.159344615463070 -0.025653740587319 1 1 1 + 29 0.506476061185858 -0.001285820620553 0.239203927589713 1 1 1 + 29 0.325421743607613 0.165276003917994 0.269582206842189 1 1 1 + 29 0.342973952875337 0.007971335552333 0.495659154561252 1 1 1 + 29 0.510825334925540 0.174881522704530 0.493705864127717 1 1 1 + 29 0.512762593260753 -0.005417725203746 0.724413740483390 1 1 1 + 29 0.342044897735360 0.157470951926279 0.746056267606371 1 1 1 + 29 0.327596443412442 0.317753235024331 0.017639017245365 1 1 1 + 29 0.501465357728274 0.493793533287354 0.015085524906335 1 1 1 + 29 0.505477091223132 0.329253604147356 0.226137264791463 1 1 1 + 29 0.331723371064515 0.502823902207499 0.258401003564524 1 1 1 + 29 0.344926600116537 0.338045080779270 0.497942004383656 1 1 1 + 29 0.493615937689942 0.490995743898660 0.507266059282193 1 1 1 + 29 0.503261296812794 0.337821951700522 0.770466194936611 1 1 1 + 29 0.335470600146346 0.494916725241657 0.786597076810391 1 1 1 + 29 0.339051063096020 0.675792848257591 0.025840685055238 1 1 1 + 29 0.506469824322889 0.830481784440422 0.016082707406488 1 1 1 + 29 0.496865258374993 0.667344163978507 0.269504769433724 1 1 1 + 29 0.333798740841393 0.841776746740240 0.264022396991678 1 1 1 + 29 0.339024670119967 0.655253874424908 0.526687484550152 1 1 1 + 29 0.499476497661878 0.836783443032799 0.499312203755735 1 1 1 + 29 0.494725246781765 0.660442381514510 0.770638502098791 1 1 1 + 29 0.347375443362816 0.834068655702383 0.764399770118846 1 1 1 + 29 0.661171407172293 0.002370107528729 -0.018214221962786 1 1 1 + 29 0.836941281257425 0.158270860702206 0.003295477476626 1 1 1 + 29 0.820780513988466 0.007588365141631 0.233796436673896 1 1 1 + 29 0.653361871788344 0.164977393190721 0.241651688765719 1 1 1 + 29 0.676131881007639 0.007505466421608 0.490336398828216 1 1 1 + 29 0.825596271642170 0.174015584420018 0.502533126276914 1 1 1 + 29 0.822748252044974 -0.007761493364780 0.741692158569547 1 1 1 + 29 0.676147603538215 0.179999096925774 0.756134115311716 1 1 1 + 29 0.678610629397653 0.331631584425410 -0.003304694320186 1 1 1 + 29 0.846715928601029 0.499381673436675 0.018262092713539 1 1 1 + 29 0.819649406413488 0.323814595751246 0.252455069022863 1 1 1 + 29 0.659736644050088 0.507026949047663 0.238265533511336 1 1 1 + 29 0.662023902230767 0.345320607480021 0.513645085831018 1 1 1 + 29 0.836990694129850 0.496014174014429 0.480512822560922 1 1 1 + 29 0.835412252335687 0.340647292275080 0.756571444033007 1 1 1 + 29 0.667623075529148 0.510758655389412 0.739818484852572 1 1 1 + 29 0.674941466907272 0.665125938600755 -0.010823670721895 1 1 1 + 29 0.831734017587188 0.841503998921880 0.015950031027116 1 1 1 + 29 0.828743341667482 0.674033904483435 0.241448940552007 1 1 1 + 29 0.663840806822870 0.838896239203247 0.265176169009319 1 1 1 + 29 0.673411318323100 0.660697129331564 0.494792492027345 1 1 1 + 29 0.835909042054251 0.822293271666899 0.497065345566347 1 1 1 + 29 0.832488179693718 0.672889057621159 0.763811442832366 1 1 1 + 29 0.664876421552292 0.833222613584624 0.756217063847399 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.243878990585949 0.025346351848803 0.230218519626812 + 29 -0.635411228978492 0.923717862615605 -0.341427111907020 + 29 -0.327597078558432 -0.583843628850813 -0.316369698916858 + 29 0.648284575675571 0.077604152552186 0.355410365580430 + 29 -0.498175081957866 -0.226386025437119 -0.309057911311429 + 29 -0.230364532982166 -0.123227749684237 -0.334967882242973 + 29 0.107922911693715 -0.384594344082954 -0.701060122471951 + 29 0.552825195675837 0.110563140548166 -0.522744763553046 + 29 0.159369264779311 -0.820919901841069 0.261573060949943 + 29 -0.727382690257028 -0.424367589068431 0.579396600926492 + 29 0.272985186047368 0.007494863999938 0.663540363223554 + 29 0.119889071671058 0.365290350734958 0.037050616700635 + 29 0.180069291801004 0.095807016470847 0.104961782318287 + 29 -0.514452906223889 -0.182134933654638 0.557652467657632 + 29 0.882514528775430 0.527569437961977 -0.460623668280452 + 29 -0.595930254063417 -0.518884516128256 0.015690579022820 + 29 -0.110176054731920 0.496429763708854 -0.433858444870192 + 29 -0.345180415290854 -0.407594095520456 -0.121073624904229 + 29 0.287009185717369 0.008843666529145 0.478857310733009 + 29 -0.493501180506971 -0.061718936615199 0.408863218518100 + 29 -0.118529340558225 -0.357507966665085 0.206382003948862 + 29 0.481959672642036 0.026048114291281 -0.539997943685476 + 29 -0.808474959218180 -0.394728298663800 0.105721257966704 + 29 -0.250520240381961 0.795651210539759 -0.790301159923863 + 29 0.425861773107426 0.630673080378703 0.474579072038250 + 29 0.376721260633606 -0.398513701089229 -0.768544082433786 + 29 0.458852680187125 -0.415478572852180 -0.635638727350723 + 29 -0.502076233229706 -0.035075476144550 0.659101045863042 + 29 0.269159889141511 0.598244405802528 -0.137646440193804 + 29 0.410734679513658 0.173062410658913 -0.508242960915959 + 29 0.419853077438705 -0.732370811989696 -0.720906449632022 + 29 0.343159703935917 -0.544755239076019 0.093000250330299 + 29 -0.168721291259860 -0.527038289994130 0.390646207848790 + 29 0.156916682860277 -0.757378568617801 0.418341469935653 + 29 0.320004235539394 0.044525045957651 -0.969932530822148 + 29 0.035592673756274 0.332960992525757 0.281096975066510 + 29 0.277097383824584 0.550538277954035 -0.362817937247345 + 29 -0.620301993105214 -0.761729146138961 0.082105351232551 + 29 0.261972599450803 0.183244084753381 0.507623387957546 + 29 0.356888961440997 -0.380055963627354 0.351294738103764 + 29 0.540590163939133 0.544537558879619 0.560703230964406 + 29 0.153061504315933 -0.060433520897750 0.368686766378104 + 29 -0.203774156936830 -0.007932811150763 0.250090155780080 + 29 -0.218405868286931 0.356729810549388 0.644172610542414 + 29 0.497158781430459 -0.512217221296902 0.136570495847189 + 29 -0.222211127118566 0.571628906750119 -0.135060790408211 + 29 -0.551899936208616 -0.237150913190634 0.331697739307718 + 29 0.662021045280821 -0.112807086585018 0.128792564206924 + 29 -0.374229421457280 0.216496236963656 -0.524643797734828 + 29 0.085195392431700 -0.431765504129768 0.553297900584620 + 29 -0.677106395794533 0.175350177915995 -0.743593290548521 + 29 -0.951023702316944 -0.168728164644737 0.223121726496629 + 29 0.529814436071058 0.367725536074926 -0.317782931606045 + 29 -0.398051507156814 0.044789291210261 0.130083602632492 + 29 -0.673481032443367 -0.640926011414142 -0.272250615664421 + 29 0.326460046285109 0.791603380686940 0.584463535841861 + 29 0.451223891275065 -0.568781717152006 -0.148278354330800 + 29 0.634933830151905 0.077928991561507 0.184744181551298 + 29 -0.679858032849771 -0.365263852461391 -0.077470678233836 + 29 -0.671394297133232 0.526248659437276 -0.609966469503900 + 29 -0.290058565804164 0.364416290999383 0.621151789793314 + 29 0.382883439520449 -0.193733046629998 -0.553848919311097 + 29 0.048452936836743 0.414992067891241 0.250106415637822 + 29 -0.207697088334413 0.625018843590823 -0.694659479634883 + 29 0.633190552201542 -0.085015330975193 -0.739052041560164 + 29 0.186436301801266 0.182458064557912 0.768531816703195 + 29 -0.210980387559230 0.660106604244866 -0.314881613362829 + 29 -0.281183456914369 0.538138277283088 0.495508868941744 + 29 0.529162248615056 -0.379410856625545 -0.322320673987787 + 29 0.666741751822429 -0.535143896772673 -0.244054787592823 + 29 -0.388184222554765 0.234169294088620 0.565603228701343 + 29 0.018465635972979 0.660409565281645 0.599453423282483 + Velocity (bohr/fs) + 29 0.000622315374363 -0.000092605170085 -0.002730937601922 + 29 -0.003484176380690 -0.001305111530646 -0.002193360900830 + 29 -0.000462414240334 -0.003812422060614 -0.002268495479980 + 29 0.000540436594457 0.002427621328438 0.000910336727377 + 29 -0.006657498382424 -0.001289416711021 -0.002113827082269 + 29 0.001124000878298 -0.003446599687798 0.002154358825386 + 29 0.001399320662716 -0.002183390373548 -0.000487178860981 + 29 -0.000855490371770 -0.003527344828831 -0.001980971771490 + 29 -0.000985201517737 -0.005053777855754 0.004614988648694 + 29 -0.003472907758393 -0.003984781674844 0.003208348286228 + 29 -0.002229919878158 0.000744397221421 0.007039787081913 + 29 0.001032475805748 0.002208541864535 0.003290745960370 + 29 -0.000577757931695 -0.000854839481067 -0.001590936129506 + 29 0.000126689918121 0.001642552206782 0.006474344759005 + 29 0.005863910987538 -0.001646020455253 -0.001424551212772 + 29 -0.000973972016056 -0.001305955546972 0.004034576486514 + 29 -0.002115881516328 0.002536304758913 0.000564608765960 + 29 0.000246670544323 0.000102817299472 -0.000098907872664 + 29 0.002195358973926 0.001063386197726 0.004999467544887 + 29 0.001166914029585 -0.003404678360942 0.002804577476565 + 29 0.000511126748996 -0.001966962903660 0.004805198778161 + 29 0.003266942813031 -0.002385445694761 0.003202174839301 + 29 -0.001232275932031 -0.004592814414723 0.003821938315754 + 29 0.000813038100752 0.005265148556590 -0.003714531666153 + 29 -0.000732838990604 0.001817167712831 0.003449832804944 + 29 0.000053210530841 -0.000726753975250 -0.004608551100601 + 29 0.000096711445652 0.003716981385535 -0.000289908013199 + 29 -0.000461644074543 -0.002672656806920 0.004318381448360 + 29 0.004039778159198 0.003954696526960 -0.001971841361876 + 29 0.001807484384939 0.002396142802074 0.000032938311144 + 29 0.003733524175269 0.000258946555575 -0.005525679557873 + 29 0.003611481176104 -0.001086267411923 -0.003088134595262 + 29 -0.000062461391334 -0.003987669879535 0.002649343894835 + 29 -0.000042338321729 -0.000749271113583 0.002910183998499 + 29 0.000689569500143 -0.001989422263120 -0.004006688069131 + 29 -0.000383627710880 0.000470073364259 0.000495055241920 + 29 0.004554976484873 -0.001457493659845 0.001894547705348 + 29 -0.000102519809714 0.000079381521553 -0.000344033737522 + 29 -0.000955049108695 -0.000344989239101 0.006843491140047 + 29 -0.002156817475303 -0.001445375569113 0.011310848926023 + 29 -0.000823872129829 0.001788704252967 0.005696879447573 + 29 0.001701381205453 -0.001711396143335 0.001743279761017 + 29 0.001081614649911 -0.000516252010492 0.005697288325592 + 29 -0.000679299606326 0.002749003779039 0.000592563530364 + 29 0.000002764301223 -0.003108619946156 0.008102365277694 + 29 0.002349036497640 -0.001548114237871 0.002026089988682 + 29 0.001060174524199 -0.000375785298222 0.004551037555503 + 29 0.003862376213612 -0.000086337065168 0.004627585316551 + 29 0.000364873375968 0.000262652822798 -0.002751576476943 + 29 0.002296389457565 -0.003396085421963 -0.002119916644656 + 29 -0.004858402369223 0.002272063346555 -0.001625534938285 + 29 -0.002567023573678 -0.001000991763426 -0.002448004536629 + 29 0.002865951770177 0.001880109045073 -0.001862924709529 + 29 -0.003247022059029 0.004425961679705 0.000510992682972 + 29 -0.001023667727020 -0.000011394751350 -0.001330203713597 + 29 0.004831024799122 0.003302695216560 -0.001709753628518 + 29 0.003533740572468 0.002769030946768 -0.002017676820333 + 29 0.003159301460142 0.000519186219474 0.005058977993903 + 29 -0.002867526193784 -0.002378183701839 0.003545466097823 + 29 -0.000469153465563 0.001474363753669 -0.001031525096108 + 29 0.001228065847167 0.003900090418148 0.000453688682368 + 29 -0.000277646958830 -0.001702854242838 -0.005305459195410 + 29 -0.001526058725073 0.000333714832415 0.001212583409262 + 29 0.002316530251282 0.002914621559274 0.000792642797211 + 29 0.000691916578031 -0.000371550486375 -0.000159245485316 + 29 -0.002055279249488 0.003852275290142 0.002085697458001 + 29 -0.001529704286193 0.000075849711005 -0.002223244676672 + 29 0.001910406296862 -0.000568139588125 0.003021655379719 + 29 -0.000559096080248 -0.000344951863757 -0.000518181361039 + 29 -0.002794358981048 -0.001802228836689 -0.000464502856792 + 29 0.001193029613493 0.001243457279686 0.002162635554840 + 29 -0.001746283050377 -0.004079728074270 -0.001646818111342 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459056E+06 + 29 0.1661541030E+03 -0.1678743198E+04 0.1899771542E+02 + 29 0.1662291144E+03 -0.1678707067E+04 0.1899929787E+02 + 29 0.1661764998E+03 -0.1678587413E+04 0.1899970915E+02 + 29 0.1661970918E+03 -0.1678353931E+04 0.1900198854E+02 + 29 0.1662200450E+03 -0.1678445369E+04 0.1900050882E+02 + 29 0.1662483192E+03 -0.1678188129E+04 0.1900358346E+02 + 29 0.1661647928E+03 -0.1678658309E+04 0.1900207404E+02 + 29 0.1661763401E+03 -0.1678965482E+04 0.1899389121E+02 + 29 0.1662484579E+03 -0.1678563636E+04 0.1899936940E+02 + 29 0.1661793654E+03 -0.1679080732E+04 0.1899460966E+02 + 29 0.1662096772E+03 -0.1678267991E+04 0.1900205288E+02 + 29 0.1662455724E+03 -0.1678526324E+04 0.1900110628E+02 + 29 0.1661746180E+03 -0.1678367641E+04 0.1900054053E+02 + 29 0.1662466597E+03 -0.1678220024E+04 0.1900263691E+02 + 29 0.1662373030E+03 -0.1678715183E+04 0.1899760213E+02 + 29 0.1662402091E+03 -0.1678331884E+04 0.1900235125E+02 + 29 0.1662425817E+03 -0.1678474727E+04 0.1900086103E+02 + 29 0.1661330824E+03 -0.1678662104E+04 0.1900207879E+02 + 29 0.1661813795E+03 -0.1678715762E+04 0.1899709223E+02 + 29 0.1662206493E+03 -0.1678520170E+04 0.1899742499E+02 + 29 0.1662013306E+03 -0.1678442947E+04 0.1899930819E+02 + 29 0.1662285527E+03 -0.1678811703E+04 0.1899665322E+02 + 29 0.1661897125E+03 -0.1678810397E+04 0.1899871745E+02 + 29 0.1661920639E+03 -0.1678491500E+04 0.1900043315E+02 + 29 0.1661696062E+03 -0.1679085096E+04 0.1899312410E+02 + 29 0.1662618583E+03 -0.1678120537E+04 0.1900401982E+02 + 29 0.1662410930E+03 -0.1678197510E+04 0.1900034517E+02 + 29 0.1662502842E+03 -0.1678601055E+04 0.1899834755E+02 + 29 0.1662532828E+03 -0.1678030237E+04 0.1900585874E+02 + 29 0.1661577703E+03 -0.1678674395E+04 0.1899639808E+02 + 29 0.1662654879E+03 -0.1678261558E+04 0.1900153221E+02 + 29 0.1661495015E+03 -0.1678539233E+04 0.1900050569E+02 + 29 0.1661591053E+03 -0.1678540528E+04 0.1900099726E+02 + 29 0.1662790567E+03 -0.1678191842E+04 0.1900612351E+02 + 29 0.1662277978E+03 -0.1678469485E+04 0.1899771507E+02 + 29 0.1661807405E+03 -0.1678563571E+04 0.1899749551E+02 + 29 0.1662771280E+03 -0.1678540734E+04 0.1899807468E+02 + 29 0.1662856550E+03 -0.1678400257E+04 0.1900189843E+02 + 29 0.1661905152E+03 -0.1678449105E+04 0.1899754504E+02 + 29 0.1661879897E+03 -0.1678477335E+04 0.1900034422E+02 + 29 0.1661904376E+03 -0.1678515266E+04 0.1900259759E+02 + 29 0.1661983326E+03 -0.1678468987E+04 0.1899887433E+02 + 29 0.1661880060E+03 -0.1678488431E+04 0.1899822465E+02 + 29 0.1662481754E+03 -0.1678287399E+04 0.1900192380E+02 + 29 0.1661918851E+03 -0.1678656636E+04 0.1899812690E+02 + 29 0.1662199659E+03 -0.1678424510E+04 0.1900069737E+02 + 29 0.1661929756E+03 -0.1678410663E+04 0.1900101855E+02 + 29 0.1661516921E+03 -0.1678869825E+04 0.1899590348E+02 + 29 0.1662548052E+03 -0.1678011775E+04 0.1900287115E+02 + 29 0.1662299403E+03 -0.1678441200E+04 0.1899938897E+02 + 29 0.1662937598E+03 -0.1678329521E+04 0.1899932716E+02 + 29 0.1662856460E+03 -0.1678071375E+04 0.1900341687E+02 + 29 0.1662521393E+03 -0.1678271404E+04 0.1899987853E+02 + 29 0.1661682279E+03 -0.1678468521E+04 0.1900000351E+02 + 29 0.1661786275E+03 -0.1678427639E+04 0.1900013457E+02 + 29 0.1662461393E+03 -0.1678128382E+04 0.1900296774E+02 + 29 0.1662427562E+03 -0.1678201578E+04 0.1900126972E+02 + 29 0.1661536995E+03 -0.1678511263E+04 0.1899925175E+02 + 29 0.1661914077E+03 -0.1678721831E+04 0.1899819722E+02 + 29 0.1661719891E+03 -0.1678421295E+04 0.1900193413E+02 + 29 0.1662047357E+03 -0.1678437547E+04 0.1899952102E+02 + 29 0.1661793370E+03 -0.1678624842E+04 0.1899708030E+02 + 29 0.1662166764E+03 -0.1678239867E+04 0.1900449469E+02 + 29 0.1662162309E+03 -0.1678633037E+04 0.1899754456E+02 + 29 0.1662336520E+03 -0.1678391918E+04 0.1900048460E+02 + 29 0.1662247799E+03 -0.1678433252E+04 0.1899846728E+02 + 29 0.1662298501E+03 -0.1678017421E+04 0.1900494032E+02 + 29 0.1662049504E+03 -0.1678352693E+04 0.1899947327E+02 + 29 0.1661753384E+03 -0.1678610661E+04 0.1899844642E+02 + 29 0.1662386890E+03 -0.1678100823E+04 0.1900412630E+02 + 29 0.1662380631E+03 -0.1678577695E+04 0.1899829723E+02 + 29 0.1661899156E+03 -0.1678454777E+04 0.1899914840E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5300000000E+02, Etot,Ep,Ek (eV) = -0.3576773237E+06 -0.3576785654E+06 0.1241735622E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5300000000E+02 0.13342E+03 0.30000E+03 0.33897E+03 0.10000E+03 0.17966E+05 + TOTAL MOMENTUM + 0.10502E+01 -0.98090E+00 0.44554E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8494616252E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725642E+03 -0.187168E+01 0.276427E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.187168E+01 0.725851E+03 -0.346021E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.276439E+00 -0.346032E+00 0.726810E+03 + Pressure Internal(Hartree/bohr^3) + -0.4622986812E-02 0.1192428290E-04 -0.1761125849E-05 + 0.1192428290E-04 -0.4624318188E-02 0.2204498910E-05 + -0.1761125849E-05 0.2204498910E-05 -0.4630426548E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998103036677980 0.998643534397112 0.000221473663773 1 1 1 + 29 0.156784780091983 0.173173627217538 0.986721482237984 1 1 1 + 29 0.158748172520523 0.988369064743924 0.243782358453220 1 1 1 + 29 0.007675478001948 0.166660574417841 0.261402558270355 1 1 1 + 29 0.981771121079116 0.999158357622734 0.482201702735755 1 1 1 + 29 0.163778306296716 0.156570825873063 0.500469574354877 1 1 1 + 29 0.174366378385950 0.992395137453791 0.737652604413828 1 1 1 + 29 0.003311403412185 0.162398196902788 0.733867229641005 1 1 1 + 29 0.996365008662477 0.317959483823696 0.014607596115129 1 1 1 + 29 0.151927369140887 0.485983328352935 0.019774388256068 1 1 1 + 29 0.170166144597576 0.335130955532475 0.280728755247277 1 1 1 + 29 0.005584552501206 0.509989129856979 0.261772489728899 1 1 1 + 29 0.000580069136973 0.333595389255534 0.505092495648084 1 1 1 + 29 0.162459351549453 0.499257138528502 0.525804745980500 1 1 1 + 29 0.185439695863521 0.332955922653346 0.739202201114253 1 1 1 + 29 0.990783352242207 0.489543947007071 0.760669456822038 1 1 1 + 29 0.994995223365232 0.678450639159548 0.994822578610029 1 1 1 + 29 0.162533651891314 0.827794489413845 0.995744205467826 1 1 1 + 29 0.174051069740911 0.667562729479288 0.273725100309448 1 1 1 + 29 0.996924455668363 0.826005700143987 0.264115540973188 1 1 1 + 29 0.997809993702450 0.660194875348064 0.518421692766982 1 1 1 + 29 0.180345678958131 0.830642950084539 0.503226188497628 1 1 1 + 29 0.155418145491329 0.655151686592201 0.768040966664673 1 1 1 + 29 0.998927805188747 0.848134027533723 0.729016537548349 1 1 1 + 29 0.336150836654365 0.011502315851360 0.014799137938492 1 1 1 + 29 0.506660797109942 0.159313624811972 0.974033045345703 1 1 1 + 29 0.506477349272434 0.998889827628457 0.239190380500763 1 1 1 + 29 0.325403797514627 0.165152038660896 0.269876339883659 1 1 1 + 29 0.343159818588219 0.008150947449368 0.495523136910232 1 1 1 + 29 0.510906466572345 0.174991672840864 0.493713487827515 1 1 1 + 29 0.512933172909288 0.994599427119119 0.724036092448565 1 1 1 + 29 0.342210341441780 0.157424275027540 0.745840013523968 1 1 1 + 29 0.327594719599714 0.317571593108836 0.017819612777911 1 1 1 + 29 0.501462293519797 0.493764003963205 0.015284013748431 1 1 1 + 29 0.505506902380094 0.329160835609213 0.225868118640542 1 1 1 + 29 0.331705293434474 0.502843421849180 0.258432568207056 1 1 1 + 29 0.345136353941948 0.337973497259624 0.498077879735493 1 1 1 + 29 0.493615507893711 0.491004756187920 0.507241215445913 1 1 1 + 29 0.503215080687478 0.337804637964471 0.770937945588079 1 1 1 + 29 0.335367869156454 0.494852208031117 0.787381893413685 1 1 1 + 29 0.339008996334480 0.675872172073438 0.026231947016981 1 1 1 + 29 0.506547825535610 0.830402670490815 0.016200369816030 1 1 1 + 29 0.496916949870522 0.667320226863781 0.269899315812621 1 1 1 + 29 0.333768696988471 0.841902012417194 0.264056953269106 1 1 1 + 29 0.339021324372084 0.655112982337465 0.527250882964047 1 1 1 + 29 0.499587220785185 0.836707500583389 0.499454861749162 1 1 1 + 29 0.494778374611558 0.660426574328202 0.770952285914535 1 1 1 + 29 0.347550319039742 0.834065431543283 0.764721017108156 1 1 1 + 29 0.661190979646642 0.002380801278480 0.981599460285334 1 1 1 + 29 0.837047409435081 0.158116046594349 0.003141894611814 1 1 1 + 29 0.820559453919727 0.007692732760951 0.233690912312153 1 1 1 + 29 0.653249216560701 0.164932051702983 0.241478695301533 1 1 1 + 29 0.676261372242802 0.007590273816765 0.490209862176196 1 1 1 + 29 0.825448149580222 0.174220965750300 0.502567384901071 1 1 1 + 29 0.822705383989282 0.992242455953480 0.741602281545080 1 1 1 + 29 0.676369841615609 0.180147056172140 0.756008798939188 1 1 1 + 29 0.678771704980795 0.331764248463073 0.996556204205293 1 1 1 + 29 0.846858318524742 0.499405257773855 0.018612826339704 1 1 1 + 29 0.819520890534115 0.323706623386427 0.252703041695375 1 1 1 + 29 0.659719532181053 0.507091791853703 0.238200017903520 1 1 1 + 29 0.662083002939325 0.345499315610487 0.513670202210486 1 1 1 + 29 0.836975114983472 0.495936388561657 0.480148775337349 1 1 1 + 29 0.835340990934299 0.340659901478147 0.756653353661792 1 1 1 + 29 0.667732186514942 0.510889743226188 0.739881022931740 1 1 1 + 29 0.674969198552269 0.665109265079755 0.989172974901994 1 1 1 + 29 0.831637196682649 0.841681756418894 0.016087372707406 1 1 1 + 29 0.828673723798036 0.674032816639982 0.241297254956150 1 1 1 + 29 0.663931556937218 0.838866074616020 0.265381619829878 1 1 1 + 29 0.673381636754099 0.660683749246520 0.494759747338573 1 1 1 + 29 0.835774516350168 0.822213253658615 0.497035522499486 1 1 1 + 29 0.832546337827349 0.672945210258726 0.763956275142629 1 1 1 + 29 0.664795134892669 0.833028395254077 0.756095977691984 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001896963322020 -0.001356465602888 0.000221473663773 1 1 1 + 29 0.156784780091983 0.173173627217538 -0.013278517762016 1 1 1 + 29 0.158748172520523 -0.011630935256077 0.243782358453220 1 1 1 + 29 0.007675478001947 0.166660574417841 0.261402558270354 1 1 1 + 29 -0.018228878920885 -0.000841642377266 0.482201702735754 1 1 1 + 29 0.163778306296715 0.156570825873062 0.500469574354877 1 1 1 + 29 0.174366378385950 -0.007604862546209 0.737652604413829 1 1 1 + 29 0.003311403412185 0.162398196902788 0.733867229641006 1 1 1 + 29 -0.003634991337523 0.317959483823696 0.014607596115129 1 1 1 + 29 0.151927369140887 0.485983328352935 0.019774388256068 1 1 1 + 29 0.170166144597576 0.335130955532475 0.280728755247277 1 1 1 + 29 0.005584552501206 0.509989129856980 0.261772489728899 1 1 1 + 29 0.000580069136973 0.333595389255534 0.505092495648084 1 1 1 + 29 0.162459351549453 0.499257138528502 0.525804745980500 1 1 1 + 29 0.185439695863522 0.332955922653348 0.739202201114254 1 1 1 + 29 -0.009216647757792 0.489543947007071 0.760669456822039 1 1 1 + 29 -0.005004776634768 0.678450639159548 -0.005177421389970 1 1 1 + 29 0.162533651891315 0.827794489413846 -0.004255794532174 1 1 1 + 29 0.174051069740910 0.667562729479288 0.273725100309448 1 1 1 + 29 -0.003075544331638 0.826005700143987 0.264115540973187 1 1 1 + 29 -0.002190006297548 0.660194875348065 0.518421692766982 1 1 1 + 29 0.180345678958131 0.830642950084539 0.503226188497627 1 1 1 + 29 0.155418145491328 0.655151686592201 0.768040966664673 1 1 1 + 29 -0.001072194811253 0.848134027533723 0.729016537548349 1 1 1 + 29 0.336150836654365 0.011502315851360 0.014799137938492 1 1 1 + 29 0.506660797109941 0.159313624811972 -0.025966954654297 1 1 1 + 29 0.506477349272434 -0.001110172371543 0.239190380500763 1 1 1 + 29 0.325403797514627 0.165152038660896 0.269876339883659 1 1 1 + 29 0.343159818588218 0.008150947449369 0.495523136910232 1 1 1 + 29 0.510906466572344 0.174991672840864 0.493713487827516 1 1 1 + 29 0.512933172909288 -0.005400572880882 0.724036092448565 1 1 1 + 29 0.342210341441779 0.157424275027541 0.745840013523969 1 1 1 + 29 0.327594719599714 0.317571593108835 0.017819612777910 1 1 1 + 29 0.501462293519798 0.493764003963205 0.015284013748431 1 1 1 + 29 0.505506902380094 0.329160835609213 0.225868118640543 1 1 1 + 29 0.331705293434473 0.502843421849180 0.258432568207055 1 1 1 + 29 0.345136353941948 0.337973497259623 0.498077879735492 1 1 1 + 29 0.493615507893712 0.491004756187920 0.507241215445913 1 1 1 + 29 0.503215080687478 0.337804637964472 0.770937945588079 1 1 1 + 29 0.335367869156454 0.494852208031117 0.787381893413684 1 1 1 + 29 0.339008996334481 0.675872172073438 0.026231947016981 1 1 1 + 29 0.506547825535609 0.830402670490815 0.016200369816030 1 1 1 + 29 0.496916949870522 0.667320226863781 0.269899315812621 1 1 1 + 29 0.333768696988470 0.841902012417194 0.264056953269106 1 1 1 + 29 0.339021324372084 0.655112982337464 0.527250882964047 1 1 1 + 29 0.499587220785185 0.836707500583389 0.499454861749162 1 1 1 + 29 0.494778374611558 0.660426574328203 0.770952285914534 1 1 1 + 29 0.347550319039742 0.834065431543283 0.764721017108156 1 1 1 + 29 0.661190979646641 0.002380801278480 -0.018400539714665 1 1 1 + 29 0.837047409435081 0.158116046594348 0.003141894611813 1 1 1 + 29 0.820559453919728 0.007692732760952 0.233690912312153 1 1 1 + 29 0.653249216560700 0.164932051702983 0.241478695301533 1 1 1 + 29 0.676261372242802 0.007590273816765 0.490209862176197 1 1 1 + 29 0.825448149580222 0.174220965750300 0.502567384901072 1 1 1 + 29 0.822705383989281 -0.007757544046519 0.741602281545080 1 1 1 + 29 0.676369841615609 0.180147056172141 0.756008798939186 1 1 1 + 29 0.678771704980795 0.331764248463074 -0.003443795794707 1 1 1 + 29 0.846858318524742 0.499405257773856 0.018612826339704 1 1 1 + 29 0.819520890534115 0.323706623386426 0.252703041695376 1 1 1 + 29 0.659719532181052 0.507091791853702 0.238200017903521 1 1 1 + 29 0.662083002939325 0.345499315610487 0.513670202210487 1 1 1 + 29 0.836975114983471 0.495936388561656 0.480148775337349 1 1 1 + 29 0.835340990934299 0.340659901478148 0.756653353661793 1 1 1 + 29 0.667732186514942 0.510889743226187 0.739881022931739 1 1 1 + 29 0.674969198552268 0.665109265079756 -0.010827025098006 1 1 1 + 29 0.831637196682650 0.841681756418894 0.016087372707405 1 1 1 + 29 0.828673723798036 0.674032816639981 0.241297254956150 1 1 1 + 29 0.663931556937217 0.838866074616020 0.265381619829878 1 1 1 + 29 0.673381636754099 0.660683749246520 0.494759747338572 1 1 1 + 29 0.835774516350168 0.822213253658615 0.497035522499485 1 1 1 + 29 0.832546337827349 0.672945210258726 0.763956275142628 1 1 1 + 29 0.664795134892668 0.833028395254077 0.756095977691983 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.241069464836264 0.030704937470826 0.217606561374371 + 29 -0.648592696976874 0.923922439011589 -0.340722927346448 + 29 -0.314569500976963 -0.596487552709721 -0.332468677249011 + 29 0.645133233671677 0.099393979722601 0.346730826598866 + 29 -0.507475423053637 -0.239585775853299 -0.295736770442869 + 29 -0.219855740192499 -0.123121222932450 -0.328232985308344 + 29 0.097696521794171 -0.390672930190520 -0.703129168935289 + 29 0.554589699455041 0.102448896451387 -0.521287197642588 + 29 0.166118526399889 -0.838639683741621 0.275360942159935 + 29 -0.731206106656724 -0.422187161226184 0.579640779945413 + 29 0.250741760854659 0.009234014467641 0.669564724430242 + 29 0.112710542596708 0.362371205679625 0.038071533485786 + 29 0.181242003157314 0.089406182461817 0.083435837407971 + 29 -0.512947404922798 -0.169774259173232 0.568951792922344 + 29 0.896343579745313 0.532765427711160 -0.463074071204548 + 29 -0.591732274114135 -0.510708169378809 0.023405054074331 + 29 -0.114214145667413 0.494593748650414 -0.434107518614444 + 29 -0.341989472470231 -0.401578536238114 -0.118039157283608 + 29 0.290165194063895 0.015493063926209 0.481461970129322 + 29 -0.489902584363574 -0.062062375998513 0.407627572298059 + 29 -0.111385555852619 -0.364237661322193 0.208567616861796 + 29 0.479054607898377 0.016832482574247 -0.539049306253399 + 29 -0.810350213403863 -0.406191613210381 0.095986135193177 + 29 -0.246619674669409 0.811180411870707 -0.794969532623150 + 29 0.424527995115294 0.626568937703168 0.488266875046321 + 29 0.366146067422050 -0.391251437734374 -0.776180205525388 + 29 0.451931044453525 -0.395429869533443 -0.631126778252363 + 29 -0.497621014288824 -0.054325804568561 0.673213601480519 + 29 0.276981820734841 0.626712742727667 -0.147923790202253 + 29 0.400140952678473 0.170907697395783 -0.506857630510895 + 29 0.417968687704858 -0.734839362288680 -0.730717632408573 + 29 0.352231564797190 -0.541064483353416 0.080514204155911 + 29 -0.155511815836473 -0.520586055728265 0.384391005758989 + 29 0.155728377043952 -0.766391912629676 0.417253291073925 + 29 0.318921744118901 0.042596592424585 -0.978004472190462 + 29 0.037900500568638 0.338995634973143 0.272142083881837 + 29 0.284479504377356 0.543029037280714 -0.352662620183280 + 29 -0.622721788068504 -0.755716599962239 0.068788120920741 + 29 0.254903193447237 0.169956700797073 0.533282322609458 + 29 0.346413169484230 -0.387099389695341 0.367397214735339 + 29 0.533834735468765 0.547184785303801 0.567532170111541 + 29 0.148611459437194 -0.066434966321283 0.355449332305732 + 29 -0.189923507656312 -0.012914411244046 0.264656277783442 + 29 -0.231234398506491 0.360844605531101 0.638835153096954 + 29 0.494095923938818 -0.513635125156643 0.145122833530052 + 29 -0.207979926837765 0.568389474227171 -0.123208831945756 + 29 -0.543436767809713 -0.227350883996499 0.334354589223501 + 29 0.667511890162934 -0.117624080193116 0.134222469188627 + 29 -0.363958065686305 0.217091823837285 -0.519999093446346 + 29 0.093187370142115 -0.444869371193805 0.550204155762820 + 29 -0.691579417783813 0.173246593970471 -0.744379113045638 + 29 -0.956270998724461 -0.177785764569078 0.228389377709652 + 29 0.536834760404986 0.368968865826268 -0.320087240428617 + 29 -0.410644162524942 0.058139525977220 0.132910111090023 + 29 -0.667622845709146 -0.634874524385244 -0.274698961206166 + 29 0.346612207229813 0.799592025020997 0.575646124034718 + 29 0.454269682234907 -0.560019831558054 -0.159328993419048 + 29 0.637686741333220 0.088775364949380 0.193709106331976 + 29 -0.681435363325375 -0.365290441089054 -0.055832647607244 + 29 -0.670788820268991 0.532616485181182 -0.612906191714721 + 29 -0.272812316525908 0.367543394010155 0.613981702799425 + 29 0.380617488314836 -0.203402926606947 -0.571159523172067 + 29 0.028297176027388 0.403265740381368 0.252266587940099 + 29 -0.202285368688734 0.634856113589340 -0.689073975605024 + 29 0.630992536850128 -0.086537157072162 -0.742776239579212 + 29 0.180068183059401 0.191497953079150 0.771498984917883 + 29 -0.214457232474041 0.653600632642760 -0.323882551844630 + 29 -0.265430693843196 0.532604794565785 0.501830923235066 + 29 0.522255943549452 -0.373229350683925 -0.328931133554350 + 29 0.654911335849840 -0.530692096584126 -0.250179405803947 + 29 -0.386542564737821 0.231966252744730 0.567780557642128 + 29 0.010184252964130 0.648812503105316 0.590205284243193 + Velocity (bohr/fs) + 29 0.000634215396224 -0.000092165842330 -0.002552676029803 + 29 -0.003002253207106 -0.001444001531310 -0.001907285003726 + 29 -0.000333744437457 -0.003315910009645 -0.001980394466004 + 29 0.000315588155441 0.002190275507144 0.000734127091776 + 29 -0.005935240388815 -0.001112330864053 -0.001845342378827 + 29 0.001087105397692 -0.003110307510795 0.002056245040372 + 29 0.001248300762433 -0.001885416872181 -0.000251810450942 + 29 -0.000932307525361 -0.003246975408258 -0.001663898244709 + 29 -0.000943378878414 -0.004382579785492 0.004136290420482 + 29 -0.002968026165872 -0.003518925390608 0.002767775380592 + 29 -0.002106042907175 0.000676768335149 0.006239060128839 + 29 0.000909952312733 0.001914890845364 0.002991619572443 + 29 -0.000576609617522 -0.000805217277505 -0.001477145029731 + 29 0.000256496962493 0.001546659411196 0.005751570809596 + 29 0.005105245260322 -0.001646996531550 -0.001172819574215 + 29 -0.000725579291709 -0.001050107418297 0.003675107297649 + 29 -0.001899395789233 0.002177761850631 0.000634111292004 + 29 0.000319278436622 0.000204785758809 -0.000057428329130 + 29 0.001923507002441 0.000966716748543 0.004428949514630 + 29 0.001199387817731 -0.003088877883466 0.002446429110446 + 29 0.000497803147267 -0.001695326251119 0.004326538539573 + 29 0.002848389601606 -0.002181961849509 0.003069137168380 + 29 -0.000902070720285 -0.004079851976779 0.003458826827829 + 29 0.000809871056296 0.004582631497245 -0.003171066546099 + 29 -0.000785165404008 0.001485225353986 0.003014976467290 + 29 -0.000053357211579 -0.000554637828018 -0.003992181390002 + 29 -0.000036707025173 0.003501980156144 -0.000090703796061 + 29 -0.000284000131025 -0.002425820200639 0.003756615122044 + 29 0.003610301976663 0.003439576086339 -0.001759605807196 + 29 0.001537619058748 0.002138656588731 0.000169286615301 + 29 0.003290918132998 0.000437473507730 -0.004841585720474 + 29 0.003199123492458 -0.000841988315859 -0.002840895957076 + 29 -0.000012504903337 -0.003493979806173 0.002310506163316 + 29 -0.000081507245080 -0.000474496700282 0.002540146312278 + 29 0.000541407251266 -0.001826765035541 -0.003387834797529 + 29 -0.000360038397243 0.000336645096961 0.000375718607771 + 29 0.004078165188293 -0.001479574773036 0.001826408106787 + 29 0.000076981125398 0.000280559237984 -0.000334536343432 + 29 -0.000942125177894 -0.000363158055097 0.006100073059631 + 29 -0.002063988506330 -0.001213288812237 0.010219537383731 + 29 -0.000898939182864 0.001481964062422 0.005042118297497 + 29 0.001510674606894 -0.001543788119868 0.001490947424304 + 29 0.001040686233430 -0.000468082057882 0.005126642292092 + 29 -0.000558002651714 0.002409301155581 0.000364567941121 + 29 -0.000133446657677 -0.002695068706427 0.007352597970104 + 29 0.002201874781234 -0.001568613364232 0.001883690522097 + 29 0.001117370228272 -0.000279088648211 0.004060241292305 + 29 0.003341014095260 -0.000047151674775 0.004185354398716 + 29 0.000434104825379 0.000180125951440 -0.002366784752042 + 29 0.002070371662189 -0.002977771775153 -0.002085220975702 + 29 -0.004244250554652 0.002024832703289 -0.001278762989865 + 29 -0.002080101528739 -0.000865606171234 -0.002295081024812 + 29 0.002468103000803 0.001614044885813 -0.001611924297865 + 29 -0.002851110477790 0.004023385548504 0.000430069601273 + 29 -0.000749866081659 0.000164604242970 -0.001138430522181 + 29 0.004314691720005 0.002794563458400 -0.001718821875171 + 29 0.003099386727299 0.002680834122420 -0.001798395595801 + 29 0.002707453324556 0.000450751818273 0.004563050198769 + 29 -0.002429123509734 -0.002069246775018 0.003252572732780 + 29 -0.000243872365242 0.001199719539099 -0.000773251355135 + 29 0.001197488846447 0.003457386078461 0.000244448668332 + 29 -0.000358006284282 -0.001498923896767 -0.004685494835097 + 29 -0.001402647326522 0.000192186646402 0.001037247986920 + 29 0.002169449570482 0.002485996767253 0.000912877994770 + 29 0.000457783116475 -0.000315408763267 0.000057990461780 + 29 -0.001925164251705 0.003462874203255 0.001691397244895 + 29 -0.001337088879603 -0.000111005946410 -0.001940497091626 + 29 0.001817711769144 -0.000665146734434 0.002619647849673 + 29 -0.000654246203270 -0.000211438056053 -0.000383370790304 + 29 -0.002730392210594 -0.001497852397893 -0.000355941317390 + 29 0.001194587504215 0.001070382737325 0.001817361565912 + 29 -0.001596945205974 -0.003901241951719 -0.001665463260830 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459068E+06 + 29 0.1661549942E+03 -0.1678739603E+04 0.1899765730E+02 + 29 0.1662301743E+03 -0.1678715828E+04 0.1899929039E+02 + 29 0.1661768207E+03 -0.1678587636E+04 0.1899966443E+02 + 29 0.1661973704E+03 -0.1678357083E+04 0.1900203425E+02 + 29 0.1662200724E+03 -0.1678436351E+04 0.1900043023E+02 + 29 0.1662482980E+03 -0.1678176420E+04 0.1900354460E+02 + 29 0.1661655587E+03 -0.1678656113E+04 0.1900212105E+02 + 29 0.1661768108E+03 -0.1678962409E+04 0.1899375884E+02 + 29 0.1662511801E+03 -0.1678569971E+04 0.1899940495E+02 + 29 0.1661803701E+03 -0.1679084327E+04 0.1899458226E+02 + 29 0.1662094577E+03 -0.1678277616E+04 0.1900209188E+02 + 29 0.1662473811E+03 -0.1678515210E+04 0.1900108513E+02 + 29 0.1661744014E+03 -0.1678361142E+04 0.1900047198E+02 + 29 0.1662488821E+03 -0.1678236316E+04 0.1900279349E+02 + 29 0.1662389192E+03 -0.1678717388E+04 0.1899751531E+02 + 29 0.1662396853E+03 -0.1678334876E+04 0.1900233712E+02 + 29 0.1662431867E+03 -0.1678467791E+04 0.1900079692E+02 + 29 0.1661334771E+03 -0.1678658494E+04 0.1900208395E+02 + 29 0.1661825910E+03 -0.1678715688E+04 0.1899707991E+02 + 29 0.1662204394E+03 -0.1678522655E+04 0.1899732398E+02 + 29 0.1662016579E+03 -0.1678451419E+04 0.1899932486E+02 + 29 0.1662295858E+03 -0.1678812670E+04 0.1899659839E+02 + 29 0.1661917293E+03 -0.1678812085E+04 0.1899878979E+02 + 29 0.1661938090E+03 -0.1678494080E+04 0.1900039879E+02 + 29 0.1661703507E+03 -0.1679084822E+04 0.1899305339E+02 + 29 0.1662632008E+03 -0.1678125961E+04 0.1900412984E+02 + 29 0.1662405641E+03 -0.1678207438E+04 0.1900033793E+02 + 29 0.1662534620E+03 -0.1678611700E+04 0.1899847288E+02 + 29 0.1662564288E+03 -0.1678021569E+04 0.1900592511E+02 + 29 0.1661583930E+03 -0.1678665271E+04 0.1899632913E+02 + 29 0.1662665514E+03 -0.1678254882E+04 0.1900151517E+02 + 29 0.1661505560E+03 -0.1678536359E+04 0.1900058282E+02 + 29 0.1661589691E+03 -0.1678540873E+04 0.1900097964E+02 + 29 0.1662820739E+03 -0.1678188291E+04 0.1900622395E+02 + 29 0.1662292828E+03 -0.1678474252E+04 0.1899768448E+02 + 29 0.1661802820E+03 -0.1678573466E+04 0.1899746422E+02 + 29 0.1662778029E+03 -0.1678535123E+04 0.1899801375E+02 + 29 0.1662854567E+03 -0.1678400980E+04 0.1900183904E+02 + 29 0.1661909975E+03 -0.1678451688E+04 0.1899745309E+02 + 29 0.1661891216E+03 -0.1678472664E+04 0.1900028555E+02 + 29 0.1661910054E+03 -0.1678515408E+04 0.1900262688E+02 + 29 0.1661979383E+03 -0.1678479181E+04 0.1899886248E+02 + 29 0.1661884549E+03 -0.1678484986E+04 0.1899818668E+02 + 29 0.1662489538E+03 -0.1678294438E+04 0.1900197375E+02 + 29 0.1661922672E+03 -0.1678658927E+04 0.1899807169E+02 + 29 0.1662204529E+03 -0.1678430870E+04 0.1900071976E+02 + 29 0.1661939172E+03 -0.1678412720E+04 0.1900107221E+02 + 29 0.1661517583E+03 -0.1678863155E+04 0.1899576678E+02 + 29 0.1662539104E+03 -0.1678007478E+04 0.1900285537E+02 + 29 0.1662312613E+03 -0.1678443905E+04 0.1899940911E+02 + 29 0.1662971757E+03 -0.1678340000E+04 0.1899947652E+02 + 29 0.1662876785E+03 -0.1678079166E+04 0.1900353339E+02 + 29 0.1662545523E+03 -0.1678276422E+04 0.1899992217E+02 + 29 0.1661712852E+03 -0.1678469355E+04 0.1900012143E+02 + 29 0.1661791396E+03 -0.1678428270E+04 0.1900015829E+02 + 29 0.1662476278E+03 -0.1678126863E+04 0.1900301880E+02 + 29 0.1662425680E+03 -0.1678194991E+04 0.1900118583E+02 + 29 0.1661545040E+03 -0.1678516112E+04 0.1899927656E+02 + 29 0.1661929436E+03 -0.1678719440E+04 0.1899819871E+02 + 29 0.1661733486E+03 -0.1678426499E+04 0.1900201971E+02 + 29 0.1662049073E+03 -0.1678428437E+04 0.1899946237E+02 + 29 0.1661807469E+03 -0.1678628408E+04 0.1899704959E+02 + 29 0.1662179156E+03 -0.1678237534E+04 0.1900457484E+02 + 29 0.1662164096E+03 -0.1678640703E+04 0.1899753021E+02 + 29 0.1662353982E+03 -0.1678385876E+04 0.1900049938E+02 + 29 0.1662250836E+03 -0.1678442839E+04 0.1899844266E+02 + 29 0.1662312219E+03 -0.1678020151E+04 0.1900504197E+02 + 29 0.1662054062E+03 -0.1678347869E+04 0.1899946434E+02 + 29 0.1661764181E+03 -0.1678597558E+04 0.1899845090E+02 + 29 0.1662386936E+03 -0.1678095062E+04 0.1900414215E+02 + 29 0.1662387385E+03 -0.1678574290E+04 0.1899825017E+02 + 29 0.1661894205E+03 -0.1678453536E+04 0.1899912437E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5400000000E+02, Etot,Ep,Ek (eV) = -0.3576775142E+06 -0.3576785123E+06 0.9980443549E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5400000000E+02 0.10724E+03 0.30000E+03 0.33468E+03 0.10000E+03 0.18073E+05 + TOTAL MOMENTUM + 0.96525E+00 -0.90091E+00 0.40925E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7701919041E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725471E+03 -0.187908E+01 0.281829E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.187909E+01 0.725717E+03 -0.345393E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.281832E+00 -0.345393E+00 0.726650E+03 + Pressure Internal(Hartree/bohr^3) + -0.4621900646E-02 0.1197143235E-04 -0.1795512189E-05 + 0.1197143235E-04 -0.4623466338E-02 0.2200463923E-05 + -0.1795512189E-05 0.2200463923E-05 -0.4629410264E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998134301955584 0.998639021089139 0.000040602358378 1 1 1 + 29 0.156649283469934 0.173099820562645 0.986591616306661 1 1 1 + 29 0.158734804493312 0.988218574633278 0.243647291115264 1 1 1 + 29 0.007685689168910 0.166762037200291 0.261450284758233 1 1 1 + 29 0.981497839887191 0.999108151292241 0.482075698879368 1 1 1 + 29 0.163830546721598 0.156426617384051 0.500616873968283 1 1 1 + 29 0.174423918075898 0.992309929182810 0.737642357604754 1 1 1 + 29 0.003264043796635 0.162246037724741 0.733756284246575 1 1 1 + 29 0.996319847356972 0.317760935010486 0.014894092849572 1 1 1 + 29 0.151794046227991 0.485822151298669 0.019961951421675 1 1 1 + 29 0.170066163736455 0.335162456378860 0.281158233814957 1 1 1 + 29 0.005626206249431 0.510075910609798 0.261981390326805 1 1 1 + 29 0.000551908752428 0.333557208067741 0.504988277043164 1 1 1 + 29 0.162474899459395 0.499330463186993 0.526201173469673 1 1 1 + 29 0.185671547512205 0.332875381503429 0.739125002360446 1 1 1 + 29 0.990753645369888 0.489498537503273 0.760926329321607 1 1 1 + 29 0.994907431165051 0.678548756575348 0.994871492709802 1 1 1 + 29 0.162550933333959 0.827806847182748 0.995741424979405 1 1 1 + 29 0.174138756948792 0.667607710166060 0.274029911662183 1 1 1 + 29 0.996983820220966 0.825862064473245 0.264282425192536 1 1 1 + 29 0.997833990281494 0.660118348422924 0.518722199781389 1 1 1 + 29 0.180475183933692 0.830541062854827 0.503446561886843 1 1 1 + 29 0.155381734557850 0.654964235396924 0.768281946940590 1 1 1 + 29 0.998967302065564 0.848342098914125 0.728803016451095 1 1 1 + 29 0.336111248832978 0.011567210182445 0.015004953586228 1 1 1 + 29 0.506655749777038 0.159290489887767 0.973761880462487 1 1 1 + 29 0.506472479048552 0.999055927960373 0.239190650289925 1 1 1 + 29 0.325394028818427 0.165039274817832 0.270132103399194 1 1 1 + 29 0.343326272283850 0.008306994292269 0.495401581947709 1 1 1 + 29 0.510975386926951 0.175090228300136 0.493730644448265 1 1 1 + 29 0.513083744881192 0.994624966628815 0.723705024995740 1 1 1 + 29 0.342357091370106 0.157388784609712 0.745640414809410 1 1 1 + 29 0.327595223093428 0.317412267175486 0.017977231127509 1 1 1 + 29 0.501457403661117 0.493747228463584 0.015457353711265 1 1 1 + 29 0.505529925662955 0.329075335187868 0.225641350615978 1 1 1 + 29 0.331688235910731 0.502856754473655 0.258456001577923 1 1 1 + 29 0.345324577004965 0.337900693159549 0.498209355575349 1 1 1 + 29 0.493623450065565 0.491023122900588 0.507217089564117 1 1 1 + 29 0.503169357416154 0.337786512107935 0.771359128884858 1 1 1 + 29 0.335269181202882 0.494798323734125 0.788093021494349 1 1 1 + 29 0.338963338101478 0.675937469041471 0.026578754674224 1 1 1 + 29 0.506617246889588 0.830331130417358 0.016300953574558 1 1 1 + 29 0.496966816073097 0.667298485141990 0.270255211747836 1 1 1 + 29 0.333744286902229 0.842011863792373 0.264075762760889 1 1 1 + 29 0.339011647428844 0.654990870105967 0.527763764173549 1 1 1 + 29 0.499691372546461 0.836630366382634 0.499587939996716 1 1 1 + 29 0.494834287859342 0.660415146023380 0.771232843716102 1 1 1 + 29 0.347701483709991 0.834064054300540 0.765012425900429 1 1 1 + 29 0.661213770264440 0.002387685523334 0.981439326046782 1 1 1 + 29 0.837143323115457 0.157980268170809 0.002990241034276 1 1 1 + 29 0.820366329287390 0.007785962978314 0.233609250246086 1 1 1 + 29 0.653158880419481 0.164892921072813 0.241315732828635 1 1 1 + 29 0.676372736369604 0.007662976608611 0.490100443961201 1 1 1 + 29 0.825318039637303 0.174408215514545 0.502596080235552 1 1 1 + 29 0.822675074683064 0.992254569909122 0.741525514129220 1 1 1 + 29 0.676568662398259 0.180271810663040 0.755882512685269 1 1 1 + 29 0.678913089996676 0.331893199630575 0.996432054983606 1 1 1 + 29 0.846980141500683 0.499425661062925 0.018930035931629 1 1 1 + 29 0.819412354952506 0.323612663667848 0.252931183420813 1 1 1 + 29 0.659712845218847 0.507144026367270 0.238152344311997 1 1 1 + 29 0.662140761863232 0.345658004247947 0.513680868437622 1 1 1 + 29 0.836955757284363 0.495867898167110 0.479826955791509 1 1 1 + 29 0.835275371853216 0.340666047239629 0.756723277286677 1 1 1 + 29 0.667834786126880 0.511001256954674 0.739952112719676 1 1 1 + 29 0.674986140698514 0.665095158729809 0.989184817971846 1 1 1 + 29 0.831546146119694 0.841841931260764 0.016197619212565 1 1 1 + 29 0.828612858852960 0.674023071719408 0.241164888916453 1 1 1 + 29 0.664018192299069 0.838831329368678 0.265559635317765 1 1 1 + 29 0.673347472241290 0.660676495675065 0.494736373880877 1 1 1 + 29 0.835642590612000 0.822147100384198 0.497013242569748 1 1 1 + 29 0.832604756192200 0.672993513319140 0.764077469783614 1 1 1 + 29 0.664720580075864 0.832841902146695 0.755973271900874 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001865698044417 -0.001360978910861 0.000040602358378 1 1 1 + 29 0.156649283469934 0.173099820562645 -0.013408383693339 1 1 1 + 29 0.158734804493312 -0.011781425366722 0.243647291115264 1 1 1 + 29 0.007685689168909 0.166762037200291 0.261450284758233 1 1 1 + 29 -0.018502160112811 -0.000891848707759 0.482075698879368 1 1 1 + 29 0.163830546721597 0.156426617384050 0.500616873968282 1 1 1 + 29 0.174423918075898 -0.007690070817190 0.737642357604754 1 1 1 + 29 0.003264043796635 0.162246037724741 0.733756284246576 1 1 1 + 29 -0.003680152643028 0.317760935010485 0.014894092849573 1 1 1 + 29 0.151794046227991 0.485822151298669 0.019961951421675 1 1 1 + 29 0.170066163736455 0.335162456378860 0.281158233814957 1 1 1 + 29 0.005626206249432 0.510075910609799 0.261981390326804 1 1 1 + 29 0.000551908752428 0.333557208067742 0.504988277043163 1 1 1 + 29 0.162474899459395 0.499330463186993 0.526201173469674 1 1 1 + 29 0.185671547512205 0.332875381503431 0.739125002360446 1 1 1 + 29 -0.009246354630111 0.489498537503273 0.760926329321607 1 1 1 + 29 -0.005092568834948 0.678548756575348 -0.005128507290197 1 1 1 + 29 0.162550933333960 0.827806847182748 -0.004258575020596 1 1 1 + 29 0.174138756948791 0.667607710166059 0.274029911662184 1 1 1 + 29 -0.003016179779035 0.825862064473245 0.264282425192535 1 1 1 + 29 -0.002166009718505 0.660118348422925 0.518722199781388 1 1 1 + 29 0.180475183933692 0.830541062854828 0.503446561886842 1 1 1 + 29 0.155381734557849 0.654964235396924 0.768281946940590 1 1 1 + 29 -0.001032697934437 0.848342098914126 0.728803016451096 1 1 1 + 29 0.336111248832978 0.011567210182444 0.015004953586228 1 1 1 + 29 0.506655749777038 0.159290489887766 -0.026238119537513 1 1 1 + 29 0.506472479048552 -0.000944072039628 0.239190650289926 1 1 1 + 29 0.325394028818427 0.165039274817832 0.270132103399194 1 1 1 + 29 0.343326272283850 0.008306994292269 0.495401581947708 1 1 1 + 29 0.510975386926951 0.175090228300135 0.493730644448266 1 1 1 + 29 0.513083744881193 -0.005375033371185 0.723705024995740 1 1 1 + 29 0.342357091370105 0.157388784609712 0.745640414809411 1 1 1 + 29 0.327595223093428 0.317412267175485 0.017977231127508 1 1 1 + 29 0.501457403661118 0.493747228463584 0.015457353711265 1 1 1 + 29 0.505529925662955 0.329075335187869 0.225641350615978 1 1 1 + 29 0.331688235910730 0.502856754473654 0.258456001577922 1 1 1 + 29 0.345324577004965 0.337900693159548 0.498209355575349 1 1 1 + 29 0.493623450065566 0.491023122900588 0.507217089564117 1 1 1 + 29 0.503169357416154 0.337786512107936 0.771359128884858 1 1 1 + 29 0.335269181202882 0.494798323734125 0.788093021494349 1 1 1 + 29 0.338963338101479 0.675937469041471 0.026578754674225 1 1 1 + 29 0.506617246889588 0.830331130417358 0.016300953574558 1 1 1 + 29 0.496966816073097 0.667298485141990 0.270255211747836 1 1 1 + 29 0.333744286902229 0.842011863792374 0.264075762760889 1 1 1 + 29 0.339011647428844 0.654990870105965 0.527763764173549 1 1 1 + 29 0.499691372546461 0.836630366382634 0.499587939996716 1 1 1 + 29 0.494834287859342 0.660415146023380 0.771232843716102 1 1 1 + 29 0.347701483709991 0.834064054300540 0.765012425900429 1 1 1 + 29 0.661213770264438 0.002387685523334 -0.018560673953218 1 1 1 + 29 0.837143323115458 0.157980268170808 0.002990241034276 1 1 1 + 29 0.820366329287390 0.007785962978314 0.233609250246087 1 1 1 + 29 0.653158880419481 0.164892921072813 0.241315732828635 1 1 1 + 29 0.676372736369604 0.007662976608611 0.490100443961201 1 1 1 + 29 0.825318039637304 0.174408215514544 0.502596080235553 1 1 1 + 29 0.822675074683063 -0.007745430090877 0.741525514129220 1 1 1 + 29 0.676568662398259 0.180271810663040 0.755882512685268 1 1 1 + 29 0.678913089996676 0.331893199630575 -0.003567945016394 1 1 1 + 29 0.846980141500684 0.499425661062925 0.018930035931629 1 1 1 + 29 0.819412354952506 0.323612663667848 0.252931183420814 1 1 1 + 29 0.659712845218846 0.507144026367269 0.238152344311997 1 1 1 + 29 0.662140761863232 0.345658004247947 0.513680868437623 1 1 1 + 29 0.836955757284363 0.495867898167110 0.479826955791510 1 1 1 + 29 0.835275371853216 0.340666047239630 0.756723277286678 1 1 1 + 29 0.667834786126880 0.511001256954674 0.739952112719676 1 1 1 + 29 0.674986140698514 0.665095158729810 -0.010815182028154 1 1 1 + 29 0.831546146119694 0.841841931260763 0.016197619212565 1 1 1 + 29 0.828612858852960 0.674023071719408 0.241164888916453 1 1 1 + 29 0.664018192299069 0.838831329368678 0.265559635317765 1 1 1 + 29 0.673347472241290 0.660676495675065 0.494736373880877 1 1 1 + 29 0.835642590612000 0.822147100384198 0.497013242569748 1 1 1 + 29 0.832604756192200 0.672993513319140 0.764077469783613 1 1 1 + 29 0.664720580075863 0.832841902146695 0.755973271900874 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.237801599963329 0.034688245627368 0.205611394227435 + 29 -0.659551393304295 0.922053913437540 -0.340016910226736 + 29 -0.302772543166885 -0.605589270212939 -0.345907390884273 + 29 0.642289010468306 0.120139282894741 0.339343476742992 + 29 -0.515633224676335 -0.250948058954797 -0.283595484197183 + 29 -0.209423428006237 -0.121373263786209 -0.321821344838082 + 29 0.087963255311344 -0.396243116030064 -0.703408916537942 + 29 0.556643406196722 0.096059816183673 -0.518333638004752 + 29 0.171000562088856 -0.853077536272761 0.287295380736647 + 29 -0.734359243051064 -0.420774767017931 0.579325947838145 + 29 0.230693399134194 0.010513762138368 0.678148821639520 + 29 0.105825291048236 0.360325193807416 0.038562179776037 + 29 0.182306539610938 0.083159019709169 0.064938727880998 + 29 -0.511741697066848 -0.156558286327839 0.583572229371162 + 29 0.907215340982553 0.535823371055371 -0.465042845847300 + 29 -0.587033558014382 -0.503825092012124 0.032233017941926 + 29 -0.120817138672199 0.493416720873222 -0.433105141943228 + 29 -0.339481140143710 -0.396410404000101 -0.113568877613538 + 29 0.291480944938413 0.019810314525856 0.482922362584161 + 29 -0.485281730691119 -0.064330272825147 0.408455482410948 + 29 -0.106176784464518 -0.372331409882850 0.212397201455662 + 29 0.476123620530249 0.008411112288542 -0.537768361822253 + 29 -0.811113811075940 -0.417697261660804 0.087634697971571 + 29 -0.242663209831334 0.827771016061409 -0.800512596239836 + 29 0.422168021779427 0.623315548304364 0.499157273040115 + 29 0.358094397806068 -0.381296134607761 -0.781261468841875 + 29 0.446855694970508 -0.374625979156274 -0.628630906769585 + 29 -0.493230279098951 -0.071226174236923 0.685664373239571 + 29 0.280546481245543 0.648017322420593 -0.158182023369592 + 29 0.388342171080084 0.168573982445144 -0.506383830959335 + 29 0.419101110311809 -0.735783532723757 -0.739879959300148 + 29 0.359823249528820 -0.537143385908100 0.069434312686421 + 29 -0.142437026607886 -0.515875629537149 0.380062278132202 + 29 0.154372865768476 -0.774059631661021 0.416663705417060 + 29 0.315403574828284 0.042599079428062 -0.983181511972284 + 29 0.040312138326925 0.343939748173229 0.263432980213149 + 29 0.289189958605162 0.534373982068179 -0.343587607348714 + 29 -0.625068774086560 -0.749581440124132 0.055913376510873 + 29 0.247627661287336 0.156350080789212 0.553791770987831 + 29 0.340965283562819 -0.397961243987427 0.382018853373127 + 29 0.527813542095273 0.548321815249939 0.573931682369465 + 29 0.145274841163016 -0.073720095277304 0.344367824095644 + 29 -0.176994287913792 -0.017987391332206 0.276988865040813 + 29 -0.242267014738169 0.364947753743317 0.633480243883312 + 29 0.491014997308121 -0.513327996214586 0.153924284536743 + 29 -0.195217652944601 0.564778795381480 -0.112891557676863 + 29 -0.536323413861314 -0.220082141972101 0.336977561502655 + 29 0.671190912788490 -0.121788972181072 0.139849983864872 + 29 -0.353854913678864 0.218319452325169 -0.517372248991124 + 29 0.102423463728084 -0.456971735680945 0.544480710711352 + 29 -0.706898460486369 0.173534850454239 -0.742754522370664 + 29 -0.961108992161541 -0.185607727172752 0.232890001660077 + 29 0.542244882972703 0.370267039588638 -0.322805890046363 + 29 -0.420881666115602 0.070448696400463 0.134953258013770 + 29 -0.662566887977540 -0.629673183642659 -0.275900493164195 + 29 0.366045893530050 0.806684284867198 0.562940588873292 + 29 0.457593838774536 -0.554158520120863 -0.171920606548452 + 29 0.638465391652622 0.095915678362618 0.199829514964830 + 29 -0.684237957195905 -0.363985859352328 -0.034079735792563 + 29 -0.670317355321467 0.538264708175865 -0.615096006717114 + 29 -0.256742863280694 0.368351909951402 0.605461181720382 + 29 0.377905425628915 -0.212617866936402 -0.586780326108419 + 29 0.009799148641160 0.392297956367291 0.255526236284687 + 29 -0.196744975639016 0.642673344190844 -0.685625181559213 + 29 0.627356796197444 -0.088778607747082 -0.745209659148401 + 29 0.172936469166080 0.201856928238867 0.775231269683922 + 29 -0.217622465589449 0.648438099468128 -0.333044328391672 + 29 -0.248439553697342 0.524932049252995 0.509291782435113 + 29 0.515786212091513 -0.366796387686676 -0.334275964540358 + 29 0.642045885728079 -0.527981970018703 -0.253880412689782 + 29 -0.384811986645236 0.230228095697366 0.569744401856094 + 29 0.002589446183841 0.634937472751617 0.582162029600410 + Velocity (bohr/fs) + 29 0.000648437765690 -0.000093655004580 -0.002402913284210 + 29 -0.002577588962347 -0.001580377386008 -0.001658186985336 + 29 -0.000221591454376 -0.002880284194502 -0.001725664404613 + 29 0.000112699151125 0.001981588538518 0.000579889998217 + 29 -0.005310807173264 -0.000954185750700 -0.001615247337941 + 29 0.001057599152883 -0.002823216391075 0.001978150991187 + 29 0.001121032447102 -0.001623488963819 -0.000037725834032 + 29 -0.001009264558420 -0.003009713347201 -0.001385243957467 + 29 -0.000912901282676 -0.003792652515068 0.003721811861481 + 29 -0.002524486828319 -0.003116177704006 0.002382747194092 + 29 -0.002000685935290 0.000618904048178 0.005545198423455 + 29 0.000805730043416 0.001659399060436 0.002737300529512 + 29 -0.000579655484821 -0.000763352138813 -0.001377198619946 + 29 0.000376612513643 0.001465538931534 0.005124293991659 + 29 0.004441039928099 -0.001659848314763 -0.000949525958833 + 29 -0.000504235205751 -0.000824920536423 0.003367983488262 + 29 -0.001712278406516 0.001864337813083 0.000701785166002 + 29 0.000387044981243 0.000297916853599 -0.000020875197880 + 29 0.001686724265448 0.000883085207442 0.003935338320027 + 29 0.001235858908496 -0.002819785969955 0.002134773066326 + 29 0.000487180163338 -0.001455816600962 0.003916056952763 + 29 0.002484837631749 -0.002007638166407 0.002967237934995 + 29 -0.000605421689469 -0.003634021862936 0.003151713876327 + 29 0.000811212943185 0.003983664520097 -0.002693103452200 + 29 -0.000837707126902 0.001192194082575 0.002633412489883 + 29 -0.000148678336006 -0.000403126129970 -0.003452544634845 + 29 -0.000157405705500 0.003322594482756 0.000090053296176 + 29 -0.000124498759362 -0.002210873389104 0.003263499594973 + 29 0.003239389419854 0.002983874875535 -0.001574098067551 + 29 0.001303815877453 0.001917668668071 0.000294933113852 + 29 0.002907560537673 0.000604210921189 -0.004244686414972 + 29 0.002840450190233 -0.000624997258112 -0.002630040589431 + 29 0.000029517360246 -0.003066635653252 0.002017031048383 + 29 -0.000117541302955 -0.000223837461386 0.002218399418213 + 29 0.000409995601021 -0.001689635167896 -0.002841880644305 + 29 -0.000341464097178 0.000215228890351 0.000271398005853 + 29 0.003666907364640 -0.001507281957926 0.001773399787929 + 29 0.000242427474108 0.000464854791824 -0.000324437815189 + 29 -0.000934513473734 -0.000378471914275 0.005453405581139 + 29 -0.001990399972058 -0.001006384755081 0.009283662412866 + 29 -0.000971791449141 0.001210443804534 0.004474173468155 + 29 0.001347132716355 -0.001398704242837 0.001273149377162 + 29 0.001006380381095 -0.000425687619667 0.004634356208422 + 29 -0.000447371080003 0.002113096169435 0.000159766790484 + 29 -0.000258142298357 -0.002334131190010 0.006712315365402 + 29 0.002077941981492 -0.001596739553651 0.001762689361873 + 29 0.001174916124440 -0.000194771943836 0.003637003800439 + 29 0.002884540393555 -0.000010361823631 0.003806592354309 + 29 0.000497516100043 0.000105527661745 -0.002031165165653 + 29 0.001874747257211 -0.002611017247953 -0.002065955241684 + 29 -0.003705950257696 0.001812115165234 -0.000969905459775 + 29 -0.001646736845256 -0.000745062351432 -0.002171546427715 + 29 0.002118487635819 0.001380791460738 -0.001392102225923 + 29 -0.002504353665206 0.003677842907904 0.000358162301070 + 29 -0.000505704237621 0.000325216696212 -0.000969892526414 + 29 0.003865033056767 0.002345794326605 -0.001735453967500 + 29 0.002721343106850 0.002615717377908 -0.001606266808823 + 29 0.002311213605033 0.000388605280717 0.004137070758641 + 29 -0.002043243780871 -0.001800271744440 0.002999909699075 + 29 -0.000039439232064 0.000954586955854 -0.000541246860808 + 29 0.001172787823534 0.003074387294603 0.000056711705136 + 29 -0.000433220910004 -0.001319531539277 -0.004144342148491 + 29 -0.001293595043862 0.000067041921033 0.000882845861616 + 29 0.002047585457558 0.002107612941536 0.001027676073327 + 29 0.000247308295482 -0.000265580898737 0.000258039611908 + 29 -0.001816871794339 0.003126568147126 0.001340714513649 + 29 -0.001168673682543 -0.000281145331115 -0.001691969884030 + 29 0.001740313198297 -0.000756483823276 0.002267035955007 + 29 -0.000743788693005 -0.000092367680414 -0.000260862108365 + 29 -0.002686390983450 -0.001230106316546 -0.000257569356159 + 29 0.001203398985639 0.000919555816938 0.001512728856939 + 29 -0.001468575651288 -0.003760016197452 -0.001691092130872 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459074E+06 + 29 0.1661558212E+03 -0.1678736107E+04 0.1899761420E+02 + 29 0.1662308202E+03 -0.1678714881E+04 0.1899922975E+02 + 29 0.1661772060E+03 -0.1678592514E+04 0.1899964810E+02 + 29 0.1661975576E+03 -0.1678358153E+04 0.1900206574E+02 + 29 0.1662204628E+03 -0.1678448085E+04 0.1900049351E+02 + 29 0.1662484058E+03 -0.1678180138E+04 0.1900359351E+02 + 29 0.1661661795E+03 -0.1678654254E+04 0.1900216299E+02 + 29 0.1661773572E+03 -0.1678969609E+04 0.1899371795E+02 + 29 0.1662534642E+03 -0.1678574193E+04 0.1899942711E+02 + 29 0.1661810918E+03 -0.1679078730E+04 0.1899451117E+02 + 29 0.1662091378E+03 -0.1678286173E+04 0.1900212281E+02 + 29 0.1662493122E+03 -0.1678520554E+04 0.1900115847E+02 + 29 0.1661743515E+03 -0.1678361942E+04 0.1900045700E+02 + 29 0.1662503306E+03 -0.1678230146E+04 0.1900278209E+02 + 29 0.1662403211E+03 -0.1678722360E+04 0.1899746807E+02 + 29 0.1662392363E+03 -0.1678341360E+04 0.1900234904E+02 + 29 0.1662436468E+03 -0.1678463909E+04 0.1900076122E+02 + 29 0.1661338226E+03 -0.1678656153E+04 0.1900209267E+02 + 29 0.1661836368E+03 -0.1678716247E+04 0.1899707870E+02 + 29 0.1662204369E+03 -0.1678539545E+04 0.1899732439E+02 + 29 0.1662015962E+03 -0.1678443381E+04 0.1899923515E+02 + 29 0.1662303289E+03 -0.1678810984E+04 0.1899652763E+02 + 29 0.1661936474E+03 -0.1678815647E+04 0.1899888781E+02 + 29 0.1661954335E+03 -0.1678502722E+04 0.1900041491E+02 + 29 0.1661709742E+03 -0.1679082898E+04 0.1899299755E+02 + 29 0.1662640591E+03 -0.1678121908E+04 0.1900415458E+02 + 29 0.1662398454E+03 -0.1678213248E+04 0.1900029430E+02 + 29 0.1662560171E+03 -0.1678613097E+04 0.1899853202E+02 + 29 0.1662594751E+03 -0.1678024488E+04 0.1900603352E+02 + 29 0.1661591127E+03 -0.1678663608E+04 0.1899630821E+02 + 29 0.1662673797E+03 -0.1678253636E+04 0.1900152668E+02 + 29 0.1661517707E+03 -0.1678542546E+04 0.1900070384E+02 + 29 0.1661587679E+03 -0.1678538064E+04 0.1900095097E+02 + 29 0.1662845965E+03 -0.1678183781E+04 0.1900629234E+02 + 29 0.1662307684E+03 -0.1678489293E+04 0.1899770636E+02 + 29 0.1661797673E+03 -0.1678578187E+04 0.1899741340E+02 + 29 0.1662783376E+03 -0.1678535456E+04 0.1899800036E+02 + 29 0.1662852598E+03 -0.1678409108E+04 0.1900183064E+02 + 29 0.1661914868E+03 -0.1678459069E+04 0.1899739382E+02 + 29 0.1661902896E+03 -0.1678472604E+04 0.1900028096E+02 + 29 0.1661913826E+03 -0.1678509232E+04 0.1900261236E+02 + 29 0.1661974057E+03 -0.1678482641E+04 0.1899879836E+02 + 29 0.1661887643E+03 -0.1678478377E+04 0.1899814375E+02 + 29 0.1662495499E+03 -0.1678303222E+04 0.1900202597E+02 + 29 0.1661925091E+03 -0.1678658288E+04 0.1899801426E+02 + 29 0.1662205011E+03 -0.1678427232E+04 0.1900066926E+02 + 29 0.1661947081E+03 -0.1678413642E+04 0.1900110222E+02 + 29 0.1661522250E+03 -0.1678877615E+04 0.1899578299E+02 + 29 0.1662530191E+03 -0.1678005247E+04 0.1900285317E+02 + 29 0.1662322180E+03 -0.1678437904E+04 0.1899937436E+02 + 29 0.1662999828E+03 -0.1678343453E+04 0.1899956247E+02 + 29 0.1662891340E+03 -0.1678077809E+04 0.1900357305E+02 + 29 0.1662565597E+03 -0.1678274781E+04 0.1899991074E+02 + 29 0.1661737613E+03 -0.1678451801E+04 0.1900010694E+02 + 29 0.1661795899E+03 -0.1678430826E+04 0.1900018962E+02 + 29 0.1662489591E+03 -0.1678124770E+04 0.1900306370E+02 + 29 0.1662424009E+03 -0.1678195084E+04 0.1900114770E+02 + 29 0.1661549174E+03 -0.1678503673E+04 0.1899918939E+02 + 29 0.1661945001E+03 -0.1678718590E+04 0.1899821786E+02 + 29 0.1661743296E+03 -0.1678421516E+04 0.1900202834E+02 + 29 0.1662051091E+03 -0.1678424639E+04 0.1899943791E+02 + 29 0.1661820670E+03 -0.1678631841E+04 0.1899701754E+02 + 29 0.1662190329E+03 -0.1678235846E+04 0.1900464968E+02 + 29 0.1662164827E+03 -0.1678646428E+04 0.1899750190E+02 + 29 0.1662368100E+03 -0.1678376866E+04 0.1900048745E+02 + 29 0.1662251359E+03 -0.1678445995E+04 0.1899837111E+02 + 29 0.1662322001E+03 -0.1678015963E+04 0.1900508442E+02 + 29 0.1662060702E+03 -0.1678354275E+04 0.1899952488E+02 + 29 0.1661773905E+03 -0.1678586462E+04 0.1899847093E+02 + 29 0.1662384557E+03 -0.1678087674E+04 0.1900412897E+02 + 29 0.1662394604E+03 -0.1678578355E+04 0.1899825698E+02 + 29 0.1661889326E+03 -0.1678453876E+04 0.1899911608E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5500000000E+02, Etot,Ep,Ek (eV) = -0.3576776544E+06 -0.3576784687E+06 0.8142590575E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5500000000E+02 0.87492E+02 0.30000E+03 0.33019E+03 0.10000E+03 0.18160E+05 + TOTAL MOMENTUM + 0.89433E+00 -0.83395E+00 0.37889E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.6828013092E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725323E+03 -0.188283E+01 0.290861E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.188283E+01 0.725592E+03 -0.342877E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.290842E+00 -0.342891E+00 0.726502E+03 + Pressure Internal(Hartree/bohr^3) + -0.4620957544E-02 0.1199531028E-04 -0.1852983019E-05 + 0.1199531028E-04 -0.4622672972E-02 0.2184476502E-05 + -0.1852983019E-05 0.2184476502E-05 -0.4628468277E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998166332935923 0.998634392407485 0.999869638621692 1 1 1 + 29 0.156533172698853 0.173019361102939 0.986478690169041 1 1 1 + 29 0.158726542210575 0.988087910219973 0.243529686327095 1 1 1 + 29 0.007686478956730 0.166854004143726 0.261487465879491 1 1 1 + 29 0.981252714782458 0.999065216244181 0.481965197898543 1 1 1 + 29 0.163881542215910 0.156295241935214 0.500759215617339 1 1 1 + 29 0.174475806248868 0.992236663068647 0.737647080589689 1 1 1 + 29 0.003212885600296 0.162104408350611 0.733664401944612 1 1 1 + 29 0.996275897203950 0.317589269865497 0.015152544549808 1 1 1 + 29 0.151680945231124 0.485679147445860 0.020123270575214 1 1 1 + 29 0.169970850708596 0.335191368901881 0.281540684305843 1 1 1 + 29 0.005663202603589 0.510151109551126 0.262173285818096 1 1 1 + 29 0.000523486955881 0.333520875807311 0.504890845951615 1 1 1 + 29 0.162496114002335 0.499400194863503 0.526555046128257 1 1 1 + 29 0.185873201164566 0.332793899105927 0.739063171334079 1 1 1 + 29 0.990734132095979 0.489463423654147 0.761162597635778 1 1 1 + 29 0.994828081934822 0.678632623635706 0.994925334133932 1 1 1 + 29 0.162571432693520 0.827823570110573 0.995741148917191 1 1 1 + 29 0.174215716743034 0.667648930487362 0.274301313330753 1 1 1 + 29 0.997045092140191 0.825730451061435 0.264428114871114 1 1 1 + 29 0.997857549046872 0.660052768043449 0.518995082606649 1 1 1 + 29 0.180588232572383 0.830446977564181 0.503660652067572 1 1 1 + 29 0.155359048181689 0.654796957121806 0.768502441238720 1 1 1 + 29 0.999006990495982 0.848522886835825 0.728622212804023 1 1 1 + 29 0.336069065158023 0.011618690048179 0.015184722720216 1 1 1 + 29 0.506646284102211 0.159274274273098 0.973527523072024 1 1 1 + 29 0.506461984355916 0.999214157592794 0.239203566122341 1 1 1 + 29 0.325391644759184 0.164936227645991 0.270354182144914 1 1 1 + 29 0.343476026617958 0.008442213818764 0.495292657157394 1 1 1 + 29 0.511033736559468 0.175178863126634 0.493756671992838 1 1 1 + 29 0.513216989971642 0.994658406241470 0.723414584617531 1 1 1 + 29 0.342487607630500 0.157363266878792 0.745454922456580 1 1 1 + 29 0.327597600891561 0.317272248173059 0.018114946866098 1 1 1 + 29 0.501450819905790 0.493742154412727 0.015608832233471 1 1 1 + 29 0.505546923471848 0.328995904463811 0.225452009910091 1 1 1 + 29 0.331671961940355 0.502864431087200 0.258472306357175 1 1 1 + 29 0.345494293480153 0.337826366243125 0.498337541285958 1 1 1 + 29 0.493639172079768 0.491050132275443 0.507193711196338 1 1 1 + 29 0.503123859588069 0.337767694009048 0.771736434320375 1 1 1 + 29 0.335173579315998 0.494753971326813 0.788741209114821 1 1 1 + 29 0.338914136402678 0.675990327688874 0.026887056388089 1 1 1 + 29 0.506679323829524 0.830266138121442 0.016386784601629 1 1 1 + 29 0.497015186147866 0.667278674019694 0.270577879172490 1 1 1 + 29 0.333725027546661 0.842108279058769 0.264080346354417 1 1 1 + 29 0.338996126207561 0.654885139701374 0.528233701517911 1 1 1 + 29 0.499790055904622 0.836551637300891 0.499712955076910 1 1 1 + 29 0.494893062246994 0.660407561963640 0.771484816736011 1 1 1 + 29 0.347831889026036 0.834064420089762 0.765278379119497 1 1 1 + 29 0.661239543917672 0.002391102199325 0.981302056676878 1 1 1 + 29 0.837230410013161 0.157861176150391 0.002839397033490 1 1 1 + 29 0.820197703269399 0.007869619603437 0.233548898561387 1 1 1 + 29 0.653088472869267 0.164859323584303 0.241160737040702 1 1 1 + 29 0.676468165164098 0.007725057657388 0.490006030290769 1 1 1 + 29 0.825203690938296 0.174579972744788 0.502619827096591 1 1 1 + 29 0.822656020445760 0.992274201482473 0.741460269688019 1 1 1 + 29 0.676747120889372 0.180376037287421 0.755754693423313 1 1 1 + 29 0.679037344714254 0.332019577703008 0.996321014298945 1 1 1 + 29 0.847083924095926 0.499443190882301 0.019218577064885 1 1 1 + 29 0.819321442426312 0.323530892621297 0.253142289071529 1 1 1 + 29 0.659715682380905 0.507184972395281 0.238120768430266 1 1 1 + 29 0.662197482823931 0.345799417210845 0.513678505949657 1 1 1 + 29 0.836932826788803 0.495807584514309 0.479541959933816 1 1 1 + 29 0.835214718638170 0.340666445672442 0.756782620128840 1 1 1 + 29 0.667932058428855 0.511095474630881 0.740031495467258 1 1 1 + 29 0.674993339172218 0.665083340807665 0.989210757113408 1 1 1 + 29 0.831459845529110 0.841986951573138 0.016283680393758 1 1 1 + 29 0.828559645508992 0.674005373069698 0.241049516388446 1 1 1 + 29 0.664101434940828 0.838792231607883 0.265713559686331 1 1 1 + 29 0.673309032961632 0.660674732917067 0.494721551856664 1 1 1 + 29 0.835512288414626 0.822093178717227 0.496997809143012 1 1 1 + 29 0.832663805773594 0.673034971289409 0.764177769203415 1 1 1 + 29 0.664651782132926 0.832661367039965 0.755848367645072 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001833667064077 -0.001365607592515 -0.000130361378308 1 1 1 + 29 0.156533172698853 0.173019361102939 -0.013521309830959 1 1 1 + 29 0.158726542210574 -0.011912089780028 0.243529686327096 1 1 1 + 29 0.007686478956730 0.166854004143726 0.261487465879491 1 1 1 + 29 -0.018747285217544 -0.000934783755819 0.481965197898543 1 1 1 + 29 0.163881542215910 0.156295241935214 0.500759215617339 1 1 1 + 29 0.174475806248867 -0.007763336931352 0.737647080589689 1 1 1 + 29 0.003212885600295 0.162104408350611 0.733664401944613 1 1 1 + 29 -0.003724102796050 0.317589269865496 0.015152544549809 1 1 1 + 29 0.151680945231124 0.485679147445859 0.020123270575214 1 1 1 + 29 0.169970850708596 0.335191368901881 0.281540684305843 1 1 1 + 29 0.005663202603590 0.510151109551127 0.262173285818095 1 1 1 + 29 0.000523486955881 0.333520875807311 0.504890845951615 1 1 1 + 29 0.162496114002335 0.499400194863504 0.526555046128257 1 1 1 + 29 0.185873201164567 0.332793899105929 0.739063171334079 1 1 1 + 29 -0.009265867904021 0.489463423654147 0.761162597635778 1 1 1 + 29 -0.005171918065178 0.678632623635706 -0.005074665866067 1 1 1 + 29 0.162571432693521 0.827823570110574 -0.004258851082809 1 1 1 + 29 0.174215716743034 0.667648930487362 0.274301313330753 1 1 1 + 29 -0.002954907859809 0.825730451061435 0.264428114871113 1 1 1 + 29 -0.002142450953127 0.660052768043450 0.518995082606649 1 1 1 + 29 0.180588232572384 0.830446977564182 0.503660652067571 1 1 1 + 29 0.155359048181689 0.654796957121806 0.768502441238720 1 1 1 + 29 -0.000993009504019 0.848522886835825 0.728622212804024 1 1 1 + 29 0.336069065158023 0.011618690048178 0.015184722720216 1 1 1 + 29 0.506646284102210 0.159274274273098 -0.026472476927976 1 1 1 + 29 0.506461984355916 -0.000785842407207 0.239203566122341 1 1 1 + 29 0.325391644759184 0.164936227645991 0.270354182144915 1 1 1 + 29 0.343476026617957 0.008442213818765 0.495292657157393 1 1 1 + 29 0.511033736559467 0.175178863126634 0.493756671992839 1 1 1 + 29 0.513216989971642 -0.005341593758531 0.723414584617531 1 1 1 + 29 0.342487607630500 0.157363266878793 0.745454922456581 1 1 1 + 29 0.327597600891561 0.317272248173058 0.018114946866098 1 1 1 + 29 0.501450819905791 0.493742154412727 0.015608832233471 1 1 1 + 29 0.505546923471849 0.328995904463812 0.225452009910091 1 1 1 + 29 0.331671961940355 0.502864431087200 0.258472306357174 1 1 1 + 29 0.345494293480153 0.337826366243125 0.498337541285958 1 1 1 + 29 0.493639172079769 0.491050132275443 0.507193711196339 1 1 1 + 29 0.503123859588069 0.337767694009049 0.771736434320375 1 1 1 + 29 0.335173579315998 0.494753971326813 0.788741209114821 1 1 1 + 29 0.338914136402678 0.675990327688874 0.026887056388089 1 1 1 + 29 0.506679323829524 0.830266138121441 0.016386784601629 1 1 1 + 29 0.497015186147866 0.667278674019694 0.270577879172491 1 1 1 + 29 0.333725027546661 0.842108279058769 0.264080346354417 1 1 1 + 29 0.338996126207561 0.654885139701372 0.528233701517911 1 1 1 + 29 0.499790055904622 0.836551637300891 0.499712955076910 1 1 1 + 29 0.494893062246994 0.660407561963640 0.771484816736010 1 1 1 + 29 0.347831889026036 0.834064420089762 0.765278379119496 1 1 1 + 29 0.661239543917671 0.002391102199326 -0.018697943323121 1 1 1 + 29 0.837230410013161 0.157861176150390 0.002839397033490 1 1 1 + 29 0.820197703269400 0.007869619603437 0.233548898561387 1 1 1 + 29 0.653088472869267 0.164859323584303 0.241160737040702 1 1 1 + 29 0.676468165164099 0.007725057657388 0.490006030290770 1 1 1 + 29 0.825203690938297 0.174579972744788 0.502619827096592 1 1 1 + 29 0.822656020445760 -0.007725798517526 0.741460269688020 1 1 1 + 29 0.676747120889372 0.180376037287422 0.755754693423312 1 1 1 + 29 0.679037344714254 0.332019577703008 -0.003678985701055 1 1 1 + 29 0.847083924095926 0.499443190882301 0.019218577064885 1 1 1 + 29 0.819321442426312 0.323530892621297 0.253142289071529 1 1 1 + 29 0.659715682380905 0.507184972395280 0.238120768430267 1 1 1 + 29 0.662197482823932 0.345799417210845 0.513678505949658 1 1 1 + 29 0.836932826788803 0.495807584514308 0.479541959933817 1 1 1 + 29 0.835214718638171 0.340666445672443 0.756782620128841 1 1 1 + 29 0.667932058428855 0.511095474630881 0.740031495467257 1 1 1 + 29 0.674993339172217 0.665083340807666 -0.010789242886592 1 1 1 + 29 0.831459845529110 0.841986951573137 0.016283680393758 1 1 1 + 29 0.828559645508992 0.674005373069697 0.241049516388446 1 1 1 + 29 0.664101434940828 0.838792231607883 0.265713559686331 1 1 1 + 29 0.673309032961633 0.660674732917067 0.494721551856664 1 1 1 + 29 0.835512288414625 0.822093178717227 0.496997809143012 1 1 1 + 29 0.832663805773594 0.673034971289409 0.764177769203415 1 1 1 + 29 0.664651782132926 0.832661367039964 0.755848367645072 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.234484739843477 0.039511104942003 0.195145420574133 + 29 -0.669353403133652 0.919110670236191 -0.340024826736831 + 29 -0.292084764144412 -0.614257005449166 -0.357991503243309 + 29 0.638648596293121 0.138207235107837 0.331009547926296 + 29 -0.522804597615630 -0.260137797311176 -0.273016206523551 + 29 -0.199312561975151 -0.122354657812064 -0.313890946497770 + 29 0.078978370036133 -0.401108892724007 -0.704153786548519 + 29 0.557038413041083 0.088855653845745 -0.514870039952712 + 29 0.175325713358988 -0.866940619127388 0.299556630089711 + 29 -0.735884067762519 -0.419798718074778 0.578283956638132 + 29 0.210797562789277 0.010650369478222 0.682926712556598 + 29 0.099729879095060 0.357545010531012 0.037271065122337 + 29 0.181848140568127 0.077546222026477 0.046792553816656 + 29 -0.511653647722947 -0.147480014992328 0.590659846263176 + 29 0.918064629007719 0.537880290092486 -0.465273249629775 + 29 -0.581448947949113 -0.497467490456833 0.038148284418510 + 29 -0.125502714545150 0.490858357867570 -0.432740110014314 + 29 -0.336021807993569 -0.390274972501066 -0.110758788852626 + 29 0.293627761413617 0.025268303400554 0.484267440193427 + 29 -0.480587464021778 -0.065731473703410 0.406778047796121 + 29 -0.101074307567311 -0.376942633493596 0.214805850705582 + 29 0.471847733493482 0.000957063413934 -0.535412008398441 + 29 -0.811926535650788 -0.430101321978109 0.080711404656118 + 29 -0.238809723577569 0.840909073647757 -0.803940877181833 + 29 0.419610798865259 0.618695988038137 0.509142473632601 + 29 0.349861975289651 -0.372147672086393 -0.787357566527207 + 29 0.439703429962790 -0.356657452949986 -0.625050456814354 + 29 -0.487485410617775 -0.087486396362442 0.696944026717225 + 29 0.285327937988996 0.670189155457080 -0.168851367883129 + 29 0.378077896294063 0.166229546316248 -0.503843917885862 + 29 0.417266467310469 -0.735188590271880 -0.748431890559353 + 29 0.367395826618767 -0.531939575733362 0.058234852500684 + 29 -0.131346623281824 -0.510805321635247 0.374426612024388 + 29 0.151181141038342 -0.779409583391254 0.415971858192922 + 29 0.313310663729084 0.041227919308507 -0.987090649266875 + 29 0.041247999476025 0.348010964490343 0.255604867196346 + 29 0.293085857629451 0.525794722367130 -0.335233126685551 + 29 -0.625535802130045 -0.743541444112602 0.045864815570744 + 29 0.238412451201513 0.145559174086729 0.574537065518258 + 29 0.332029613114276 -0.403567800270123 0.395513222731095 + 29 0.519931939619043 0.549714610105935 0.579669083909609 + 29 0.141807440248007 -0.080479364720893 0.334171940208917 + 29 -0.164498916132335 -0.021580583226466 0.288766727834146 + 29 -0.250781751705396 0.367046466100026 0.625945393985817 + 29 0.487718331213560 -0.513560765143426 0.161863094477842 + 29 -0.181886555544119 0.559450446654018 -0.102712917896404 + 29 -0.527492513531817 -0.212219539160964 0.340528960113951 + 29 0.674026741404792 -0.125555603387780 0.144084343937976 + 29 -0.343138598943003 0.218333152648976 -0.513446614227620 + 29 0.109775741604292 -0.464927953233250 0.540258297185461 + 29 -0.719943718725290 0.172345354106012 -0.739892085388913 + 29 -0.964239545687552 -0.192465243731238 0.234768663924064 + 29 0.546194043266746 0.370470001146126 -0.325070923455532 + 29 -0.430429102081843 0.082180957097749 0.136777553059775 + 29 -0.657059986085732 -0.623250091226805 -0.276673586808152 + 29 0.385873725259091 0.810620716956388 0.549558042914027 + 29 0.460968115151798 -0.545772751126515 -0.180119910296008 + 29 0.639602123906452 0.102663153528564 0.205463979652708 + 29 -0.684824241002123 -0.362966227881733 -0.014908865241165 + 29 -0.668861106115429 0.542633185720212 -0.615487784315552 + 29 -0.242106816919092 0.370008343062923 0.597950069409323 + 29 0.375443649149685 -0.221048256255294 -0.599918870743895 + 29 -0.007129354766714 0.382617090066831 0.258132178389512 + 29 -0.191779030859212 0.648624574006457 -0.681755773732270 + 29 0.623575683560986 -0.089405518541931 -0.746824097655973 + 29 0.167551831486430 0.210987283944979 0.776748608616861 + 29 -0.220790033269552 0.642110171219520 -0.341323904289399 + 29 -0.233956125360177 0.517890064381853 0.514477319350510 + 29 0.508983844739624 -0.360622873145909 -0.340104036836168 + 29 0.629859025879436 -0.524582930386496 -0.257993457762921 + 29 -0.382228121453300 0.229071343256988 0.569294016551914 + 29 -0.003492474849278 0.622144239243175 0.573354219840252 + Velocity (bohr/fs) + 29 0.000665590983100 -0.000096959431124 -0.002280067629177 + 29 -0.002202846755915 -0.001717517038875 -0.001441266982873 + 29 -0.000122981669163 -0.002498158901879 -0.001500444342510 + 29 -0.000072612579378 0.001798938627539 0.000444278381927 + 29 -0.004773486984073 -0.000812816938688 -0.001418562973803 + 29 0.001035628566789 -0.002580168137514 0.001919264709938 + 29 0.001014831146112 -0.001392936589628 0.000159518108919 + 29 -0.001088262522973 -0.002812048314600 -0.001139779146156 + 29 -0.000893040437313 -0.003273767422990 0.003364720427171 + 29 -0.002134157804981 -0.002768951983155 0.002046118404860 + 29 -0.001913297916153 0.000570080452321 0.004945924627339 + 29 0.000717578354120 0.001437163398003 0.002523817681119 + 29 -0.000586972096555 -0.000728939939080 -0.001290496154039 + 29 0.000490057458074 0.001398850890174 0.004582047080543 + 29 0.003859527085271 -0.001685074173764 -0.000750588669389 + 29 -0.000305420886254 -0.000625419420985 0.003108480328251 + 29 -0.001551262804871 0.001590101053482 0.000769349697280 + 29 0.000451657039414 0.000384498102801 0.000011662452028 + 29 0.001480802257631 0.000811365454303 0.003509869769526 + 29 0.001277632512797 -0.002592694405872 0.001863832007651 + 29 0.000479679780983 -0.001244341018352 0.003566614197126 + 29 0.002169597757475 -0.001860039459541 0.002895431312254 + 29 -0.000336308705010 -0.003247393061714 0.002894716731134 + 29 0.000817563304282 0.003457705403286 -0.002271728977981 + 29 -0.000891866622673 0.000932200953824 0.002298819835311 + 29 -0.000235451666119 -0.000269145409844 -0.002979797881329 + 29 -0.000268204650607 0.003177202537161 0.000256562975962 + 29 0.000020214268348 -0.002024982793960 0.002830469243622 + 29 0.002920973899947 0.002580479113875 -0.001412180285777 + 29 0.001101244537176 0.001729197196194 0.000412616641728 + 29 0.002576387552651 0.000762606401750 -0.003724285836120 + 29 0.002529332512888 -0.000430958270645 -0.002452625079233 + 29 0.000065149774975 -0.002697374534788 0.001763213610044 + 29 -0.000151034458937 0.000007365196076 0.001938852378837 + 29 0.000292736036723 -0.001575906605159 -0.002358936790780 + 29 -0.000327407056670 0.000103678120283 0.000179568396671 + 29 0.003314519996233 -0.001541952855027 0.001735653674765 + 29 0.000397211558777 0.000636645358839 -0.000314436497212 + 29 -0.000932350400966 -0.000392110122333 0.004893091951127 + 29 -0.001935755628389 -0.000821021769528 0.008487745096631 + 29 -0.001044459842354 0.000968986488449 0.003982991660369 + 29 0.001207566408877 -0.001273670165370 0.001084992482435 + 29 0.000978919168160 -0.000388651194640 0.004212501908622 + 29 -0.000346080975936 0.001855261734178 -0.000026063881228 + 29 -0.000374203591469 -0.002019166235757 0.006170884535290 + 29 0.001975929775648 -0.001633625556300 0.001661747109362 + 29 0.001234740175189 -0.000120607232761 0.003273678643453 + 29 0.002484780167720 0.000024575764361 0.003485059530544 + 29 0.000556904055460 0.000037380538637 -0.001738126220728 + 29 0.001706396002684 -0.002290021129251 -0.002062587378008 + 29 -0.003233995728438 0.001629941704255 -0.000693155720100 + 29 -0.001258634595752 -0.000637577705773 -0.002075101754712 + 29 0.001811012722410 0.001176059316360 -0.001199359304634 + 29 -0.002201019481119 0.003383997482509 0.000294061910701 + 29 -0.000285901311165 0.000474181181462 -0.000821627508430 + 29 0.003474516812652 0.001948402047959 -0.001760431954728 + 29 0.002392625957305 0.002573676114443 -0.001438508710787 + 29 0.001963249502039 0.000332352634799 0.003774263582606 + 29 -0.001702582824259 -0.001566333907661 0.002784194280792 + 29 0.000148484922279 0.000734472383357 -0.000331108730570 + 29 0.001154723126004 0.002744381009372 -0.000113738031312 + 29 -0.000505162374254 -0.001161762572919 -0.003673049342130 + 29 -0.001198026716889 -0.000044979838976 0.000746412460743 + 29 0.001949402162947 0.001772920816178 0.001140355546329 + 29 0.000056158543217 -0.000221269536477 0.000445017797384 + 29 -0.001729163126878 0.002837659989192 0.001026886427374 + 29 -0.001021437134527 -0.000438575949913 -0.001473328193335 + 29 0.001677885986894 -0.000844439985271 0.001957477959461 + 29 -0.000830192586527 0.000014971070067 -0.000148354318017 + 29 -0.002662865433432 -0.000993472375434 -0.000167754982902 + 29 0.001220112914001 0.000787909244473 0.001243188943801 + 29 -0.001359536639954 -0.003654819437245 -0.001725302751271 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459084E+06 + 29 0.1661567861E+03 -0.1678740517E+04 0.1899764018E+02 + 29 0.1662313956E+03 -0.1678718764E+04 0.1899920417E+02 + 29 0.1661776580E+03 -0.1678600574E+04 0.1899965271E+02 + 29 0.1661976198E+03 -0.1678355907E+04 0.1900206565E+02 + 29 0.1662207914E+03 -0.1678459818E+04 0.1900054421E+02 + 29 0.1662484525E+03 -0.1678185569E+04 0.1900363979E+02 + 29 0.1661667815E+03 -0.1678653647E+04 0.1900220839E+02 + 29 0.1661779027E+03 -0.1678978738E+04 0.1899368471E+02 + 29 0.1662551423E+03 -0.1678567736E+04 0.1899939835E+02 + 29 0.1661818649E+03 -0.1679079884E+04 0.1899450173E+02 + 29 0.1662085889E+03 -0.1678285757E+04 0.1900208707E+02 + 29 0.1662509005E+03 -0.1678523568E+04 0.1900119600E+02 + 29 0.1661743906E+03 -0.1678369171E+04 0.1900048257E+02 + 29 0.1662514598E+03 -0.1678222903E+04 0.1900274839E+02 + 29 0.1662416649E+03 -0.1678733217E+04 0.1899746342E+02 + 29 0.1662386407E+03 -0.1678346143E+04 0.1900233842E+02 + 29 0.1662442867E+03 -0.1678473309E+04 0.1900081696E+02 + 29 0.1661342803E+03 -0.1678658652E+04 0.1900213807E+02 + 29 0.1661847192E+03 -0.1678720116E+04 0.1899709814E+02 + 29 0.1662199941E+03 -0.1678543986E+04 0.1899724583E+02 + 29 0.1662017573E+03 -0.1678446050E+04 0.1899923171E+02 + 29 0.1662310876E+03 -0.1678819870E+04 0.1899653566E+02 + 29 0.1661950087E+03 -0.1678802706E+04 0.1899888393E+02 + 29 0.1661966474E+03 -0.1678502416E+04 0.1900036789E+02 + 29 0.1661718458E+03 -0.1679092293E+04 0.1899303417E+02 + 29 0.1662646950E+03 -0.1678115806E+04 0.1900416296E+02 + 29 0.1662389494E+03 -0.1678211132E+04 0.1900020248E+02 + 29 0.1662581117E+03 -0.1678603893E+04 0.1899851297E+02 + 29 0.1662621373E+03 -0.1678023068E+04 0.1900611464E+02 + 29 0.1661597740E+03 -0.1678660834E+04 0.1899629769E+02 + 29 0.1662681471E+03 -0.1678259153E+04 0.1900158314E+02 + 29 0.1661525169E+03 -0.1678529817E+04 0.1900069729E+02 + 29 0.1661586948E+03 -0.1678540147E+04 0.1900096357E+02 + 29 0.1662865958E+03 -0.1678175119E+04 0.1900632512E+02 + 29 0.1662315682E+03 -0.1678484641E+04 0.1899760335E+02 + 29 0.1661792268E+03 -0.1678581960E+04 0.1899735631E+02 + 29 0.1662788707E+03 -0.1678542491E+04 0.1899802543E+02 + 29 0.1662847755E+03 -0.1678415080E+04 0.1900180965E+02 + 29 0.1661918872E+03 -0.1678464191E+04 0.1899732806E+02 + 29 0.1661916136E+03 -0.1678483060E+04 0.1900032893E+02 + 29 0.1661917084E+03 -0.1678506451E+04 0.1900263555E+02 + 29 0.1661967589E+03 -0.1678482333E+04 0.1899871870E+02 + 29 0.1661893649E+03 -0.1678487258E+04 0.1899819748E+02 + 29 0.1662496548E+03 -0.1678298028E+04 0.1900197381E+02 + 29 0.1661928843E+03 -0.1678666123E+04 0.1899802705E+02 + 29 0.1662206304E+03 -0.1678428906E+04 0.1900066055E+02 + 29 0.1661952448E+03 -0.1678406953E+04 0.1900108295E+02 + 29 0.1661525910E+03 -0.1678886902E+04 0.1899576613E+02 + 29 0.1662522851E+03 -0.1678011139E+04 0.1900290360E+02 + 29 0.1662330295E+03 -0.1678432830E+04 0.1899935568E+02 + 29 0.1663021327E+03 -0.1678333245E+04 0.1899954794E+02 + 29 0.1662902024E+03 -0.1678069884E+04 0.1900355764E+02 + 29 0.1662582320E+03 -0.1678271624E+04 0.1899989091E+02 + 29 0.1661762999E+03 -0.1678444683E+04 0.1900015700E+02 + 29 0.1661797922E+03 -0.1678426558E+04 0.1900017498E+02 + 29 0.1662500690E+03 -0.1678125067E+04 0.1900309632E+02 + 29 0.1662423949E+03 -0.1678206336E+04 0.1900118187E+02 + 29 0.1661555439E+03 -0.1678502242E+04 0.1899918254E+02 + 29 0.1661958805E+03 -0.1678715230E+04 0.1899822272E+02 + 29 0.1661750809E+03 -0.1678413549E+04 0.1900201470E+02 + 29 0.1662055090E+03 -0.1678431108E+04 0.1899948342E+02 + 29 0.1661832653E+03 -0.1678633034E+04 0.1899697026E+02 + 29 0.1662199780E+03 -0.1678233459E+04 0.1900470675E+02 + 29 0.1662162297E+03 -0.1678643554E+04 0.1899741701E+02 + 29 0.1662381762E+03 -0.1678376004E+04 0.1900053172E+02 + 29 0.1662250271E+03 -0.1678444944E+04 0.1899828743E+02 + 29 0.1662329795E+03 -0.1678008649E+04 0.1900509579E+02 + 29 0.1662063664E+03 -0.1678348119E+04 0.1899949987E+02 + 29 0.1661784745E+03 -0.1678584874E+04 0.1899855338E+02 + 29 0.1662383242E+03 -0.1678088499E+04 0.1900415937E+02 + 29 0.1662399705E+03 -0.1678583263E+04 0.1899827040E+02 + 29 0.1661884050E+03 -0.1678455489E+04 0.1899910990E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5600000000E+02, Etot,Ep,Ek (eV) = -0.3576777563E+06 -0.3576784330E+06 0.6766817201E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5600000000E+02 0.72709E+02 0.30000E+03 0.32559E+03 0.10000E+03 0.18233E+05 + TOTAL MOMENTUM + 0.83591E+00 -0.77884E+00 0.35387E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5893316199E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725197E+03 -0.188363E+01 0.299897E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.188361E+01 0.725488E+03 -0.336573E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.299901E+00 -0.336558E+00 0.726383E+03 + Pressure Internal(Hartree/bohr^3) + -0.4620155780E-02 0.1200035859E-04 -0.1910622918E-05 + 0.1200035859E-04 -0.4622006454E-02 0.2144224765E-05 + -0.1910622918E-05 0.2144224765E-05 -0.4627708761E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998199285762906 0.998629554625274 0.999706686757222 1 1 1 + 29 0.156434212393578 0.172932133801313 0.986380542948637 1 1 1 + 29 0.158722797393913 0.987974671273913 0.243427551240788 1 1 1 + 29 0.007678599767179 0.166937673415513 0.261515349268199 1 1 1 + 29 0.981031788864405 0.999028793337170 0.481867950520454 1 1 1 + 29 0.163931658498877 0.156174707196915 0.500897950029886 1 1 1 + 29 0.174522999333516 0.992173932263904 0.737665719010597 1 1 1 + 29 0.003157793195432 0.161971488323534 0.733589363742155 1 1 1 + 29 0.996232656921429 0.317441306474588 0.015386855708789 1 1 1 + 29 0.151585681476790 0.485551809532137 0.020261605190034 1 1 1 + 29 0.169879362252824 0.335218115183160 0.281882563819067 1 1 1 + 29 0.005696265752470 0.510216225535509 0.262351003090662 1 1 1 + 29 0.000494600762093 0.333486039296298 0.504799284052977 1 1 1 + 29 0.162522745359116 0.499467037538251 0.526872213655432 1 1 1 + 29 0.186048365664545 0.332710862244285 0.739015078749605 1 1 1 + 29 0.990723826137764 0.489437475775905 0.761381565852405 1 1 1 + 29 0.994755976344030 0.678704003300600 0.994984163870683 1 1 1 + 29 0.162595030076209 0.827844386980105 0.995743132943954 1 1 1 + 29 0.174283332477963 0.667686926408000 0.274543931623291 1 1 1 + 29 0.997108559628724 0.825608931305886 0.264555383142258 1 1 1 + 29 0.997880822974928 0.659996859371790 0.519244529956374 1 1 1 + 29 0.180687008802447 0.830359461167123 0.503870597417573 1 1 1 + 29 0.155348899647759 0.654647181875494 0.768705877821009 1 1 1 + 29 0.999047123423708 0.848679685911863 0.728470322044298 1 1 1 + 29 0.336024173000768 0.011658223986279 0.015341615445480 1 1 1 + 29 0.506632761866905 0.159264212348108 0.973325489458932 1 1 1 + 29 0.506446293358270 0.999366128553143 0.239228223903645 1 1 1 + 29 0.325396002403035 0.164841569177197 0.270546625243609 1 1 1 + 29 0.343611456443385 0.008558934841036 0.495194768332607 1 1 1 + 29 0.511082905004324 0.175259055433126 0.493791072100588 1 1 1 + 29 0.513335285957561 0.994699422366247 0.723159603830186 1 1 1 + 29 0.342604038310263 0.157346708755419 0.745281228192634 1 1 1 + 29 0.327601583877350 0.317148913747484 0.018235453526279 1 1 1 + 29 0.501442657676829 0.493747947551575 0.015741298384373 1 1 1 + 29 0.505558506432060 0.328921474312663 0.225295884636591 1 1 1 + 29 0.331656270097450 0.502866876904942 0.258482299345742 1 1 1 + 29 0.345648184346819 0.337750147299139 0.498463541825262 1 1 1 + 29 0.493662231118881 0.491085280652695 0.507171040380905 1 1 1 + 29 0.503078329021311 0.337748229124412 0.772075721550560 1 1 1 + 29 0.335080187099936 0.494718164714798 0.789336050635300 1 1 1 + 29 0.338861364098111 0.676032074336409 0.027162063273344 1 1 1 + 29 0.506735145516277 0.830206777866436 0.016459850579360 1 1 1 + 29 0.497062391127783 0.667260539864801 0.270872132092299 1 1 1 + 29 0.333710497893620 0.842192999015248 0.264071945708949 1 1 1 + 29 0.338975112718031 0.654793732354782 0.528667489393319 1 1 1 + 29 0.499884288981756 0.836470870218948 0.499831302639952 1 1 1 + 29 0.494954839549007 0.660403370747911 0.771712273518198 1 1 1 + 29 0.347944080860131 0.834066453712156 0.765522812405336 1 1 1 + 29 0.661268142614361 0.002391335106609 0.981184777692841 1 1 1 + 29 0.837309924093942 0.157756685977530 0.002688175386989 1 1 1 + 29 0.820050583791077 0.007945099475571 0.233507737683033 1 1 1 + 29 0.653035995840006 0.164830672292651 0.241011834452543 1 1 1 + 29 0.676549551417885 0.007777799095626 0.489924797950493 1 1 1 + 29 0.825103146963715 0.174738606168817 0.502639145563279 1 1 1 + 29 0.822647161210390 0.992300865756444 0.741405186889847 1 1 1 + 29 0.676907890748441 0.180462039476961 0.755624697659550 1 1 1 + 29 0.679146689832240 0.332144475980434 0.996221385574162 1 1 1 + 29 0.847171819919722 0.499458109729045 0.019482776331510 1 1 1 + 29 0.819246126267004 0.323459737406161 0.253338928303075 1 1 1 + 29 0.659727342283598 0.507215735289199 0.238103853482426 1 1 1 + 29 0.662253501228753 0.345925947070584 0.513664211518058 1 1 1 + 29 0.836906436642665 0.495754471517546 0.479289038203689 1 1 1 + 29 0.835158404617609 0.340661655712003 0.756832589292316 1 1 1 + 29 0.668025112585273 0.511174352966553 0.740119117637825 1 1 1 + 29 0.674991623639306 0.665073555467010 0.989249990769107 1 1 1 + 29 0.831377322313002 0.842118981212863 0.016348006593329 1 1 1 + 29 0.828513132631259 0.673980252126371 0.240949120198419 1 1 1 + 29 0.664182009752206 0.838748883952962 0.265846307704680 1 1 1 + 29 0.673266417845342 0.660677957349212 0.494714647410727 1 1 1 + 29 0.835382606419536 0.822050104452665 0.496988674874806 1 1 1 + 29 0.832723879774893 0.673070439455207 0.764259534639151 1 1 1 + 29 0.664587844102417 0.832485070266246 0.755720601542331 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001800714237094 -0.001370445374725 -0.000293313242778 1 1 1 + 29 0.156434212393578 0.172932133801313 -0.013619457051363 1 1 1 + 29 0.158722797393913 -0.012025328726088 0.243427551240789 1 1 1 + 29 0.007678599767179 0.166937673415513 0.261515349268199 1 1 1 + 29 -0.018968211135597 -0.000971206662830 0.481867950520453 1 1 1 + 29 0.163931658498876 0.156174707196914 0.500897950029885 1 1 1 + 29 0.174522999333515 -0.007826067736096 0.737665719010598 1 1 1 + 29 0.003157793195432 0.161971488323534 0.733589363742156 1 1 1 + 29 -0.003767343078571 0.317441306474587 0.015386855708790 1 1 1 + 29 0.151585681476790 0.485551809532136 0.020261605190034 1 1 1 + 29 0.169879362252824 0.335218115183160 0.281882563819067 1 1 1 + 29 0.005696265752470 0.510216225535509 0.262351003090661 1 1 1 + 29 0.000494600762094 0.333486039296298 0.504799284052977 1 1 1 + 29 0.162522745359116 0.499467037538252 0.526872213655433 1 1 1 + 29 0.186048365664546 0.332710862244287 0.739015078749605 1 1 1 + 29 -0.009276173862235 0.489437475775904 0.761381565852405 1 1 1 + 29 -0.005244023655970 0.678704003300599 -0.005015836129316 1 1 1 + 29 0.162595030076209 0.827844386980106 -0.004256867056047 1 1 1 + 29 0.174283332477962 0.667686926408000 0.274543931623291 1 1 1 + 29 -0.002891440371277 0.825608931305886 0.264555383142258 1 1 1 + 29 -0.002119177025071 0.659996859371791 0.519244529956374 1 1 1 + 29 0.180687008802447 0.830359461167123 0.503870597417572 1 1 1 + 29 0.155348899647758 0.654647181875494 0.768705877821010 1 1 1 + 29 -0.000952876576292 0.848679685911864 0.728470322044298 1 1 1 + 29 0.336024173000768 0.011658223986278 0.015341615445480 1 1 1 + 29 0.506632761866904 0.159264212348107 -0.026674510541067 1 1 1 + 29 0.506446293358270 -0.000633871446857 0.239228223903645 1 1 1 + 29 0.325396002403035 0.164841569177197 0.270546625243609 1 1 1 + 29 0.343611456443385 0.008558934841036 0.495194768332607 1 1 1 + 29 0.511082905004323 0.175259055433125 0.493791072100589 1 1 1 + 29 0.513335285957562 -0.005300577633754 0.723159603830187 1 1 1 + 29 0.342604038310262 0.157346708755419 0.745281228192635 1 1 1 + 29 0.327601583877350 0.317148913747484 0.018235453526279 1 1 1 + 29 0.501442657676830 0.493747947551575 0.015741298384374 1 1 1 + 29 0.505558506432061 0.328921474312663 0.225295884636591 1 1 1 + 29 0.331656270097450 0.502866876904942 0.258482299345741 1 1 1 + 29 0.345648184346818 0.337750147299138 0.498463541825262 1 1 1 + 29 0.493662231118882 0.491085280652695 0.507171040380905 1 1 1 + 29 0.503078329021311 0.337748229124413 0.772075721550560 1 1 1 + 29 0.335080187099937 0.494718164714797 0.789336050635299 1 1 1 + 29 0.338861364098111 0.676032074336409 0.027162063273344 1 1 1 + 29 0.506735145516276 0.830206777866435 0.016459850579360 1 1 1 + 29 0.497062391127783 0.667260539864801 0.270872132092299 1 1 1 + 29 0.333710497893620 0.842192999015248 0.264071945708948 1 1 1 + 29 0.338975112718031 0.654793732354781 0.528667489393319 1 1 1 + 29 0.499884288981756 0.836470870218948 0.499831302639951 1 1 1 + 29 0.494954839549007 0.660403370747911 0.771712273518197 1 1 1 + 29 0.347944080860130 0.834066453712156 0.765522812405336 1 1 1 + 29 0.661268142614359 0.002391335106610 -0.018815222307158 1 1 1 + 29 0.837309924093942 0.157756685977529 0.002688175386989 1 1 1 + 29 0.820050583791078 0.007945099475572 0.233507737683033 1 1 1 + 29 0.653035995840006 0.164830672292651 0.241011834452543 1 1 1 + 29 0.676549551417885 0.007777799095627 0.489924797950493 1 1 1 + 29 0.825103146963715 0.174738606168817 0.502639145563279 1 1 1 + 29 0.822647161210390 -0.007699134243556 0.741405186889847 1 1 1 + 29 0.676907890748441 0.180462039476962 0.755624697659549 1 1 1 + 29 0.679146689832240 0.332144475980434 -0.003778614425838 1 1 1 + 29 0.847171819919722 0.499458109729045 0.019482776331511 1 1 1 + 29 0.819246126267004 0.323459737406161 0.253338928303075 1 1 1 + 29 0.659727342283598 0.507215735289198 0.238103853482426 1 1 1 + 29 0.662253501228754 0.345925947070584 0.513664211518059 1 1 1 + 29 0.836906436642664 0.495754471517545 0.479289038203689 1 1 1 + 29 0.835158404617609 0.340661655712004 0.756832589292318 1 1 1 + 29 0.668025112585273 0.511174352966552 0.740119117637824 1 1 1 + 29 0.674991623639305 0.665073555467010 -0.010750009230893 1 1 1 + 29 0.831377322313002 0.842118981212862 0.016348006593329 1 1 1 + 29 0.828513132631259 0.673980252126371 0.240949120198419 1 1 1 + 29 0.664182009752205 0.838748883952962 0.265846307704680 1 1 1 + 29 0.673266417845342 0.660677957349212 0.494714647410727 1 1 1 + 29 0.835382606419536 0.822050104452665 0.496988674874805 1 1 1 + 29 0.832723879774893 0.673070439455207 0.764259534639150 1 1 1 + 29 0.664587844102416 0.832485070266245 0.755720601542331 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.231021158457733 0.043316472685809 0.184426038167765 + 29 -0.676416644445497 0.915180226100365 -0.339784635239909 + 29 -0.282048917179042 -0.622378713437959 -0.371070363316769 + 29 0.634453741186759 0.154832967066756 0.324866561305416 + 29 -0.530033263143585 -0.268334672789877 -0.263155658662447 + 29 -0.191001076217575 -0.122410138594631 -0.307696107629140 + 29 0.072021901988583 -0.405455194032866 -0.703723496635119 + 29 0.557240510553984 0.082387096166856 -0.512139395798677 + 29 0.177938506412074 -0.877666678862357 0.309917902699266 + 29 -0.736175230780878 -0.416995675541665 0.575419759470764 + 29 0.192972064387095 0.014310891976632 0.687755115752253 + 29 0.094893505483794 0.355441408527099 0.038786489836833 + 29 0.182912791806495 0.072696851808917 0.030138297617637 + 29 -0.509191354250635 -0.135355072830737 0.599411345137580 + 29 0.927055940315536 0.538428049443366 -0.466871562176978 + 29 -0.577139573313757 -0.488880224798373 0.044235319658015 + 29 -0.130897537308220 0.488889342300018 -0.430830700114920 + 29 -0.333188924263709 -0.384904831695471 -0.108211393688071 + 29 0.294278159718376 0.029214718449043 0.484613718909577 + 29 -0.474171226670088 -0.067578891706295 0.405123527645521 + 29 -0.096521396342701 -0.381783942845702 0.217113247696872 + 29 0.468604689626590 -0.005599814616506 -0.532791350780707 + 29 -0.812161392644141 -0.437496125884619 0.072596156785398 + 29 -0.234205503632199 0.852498488465168 -0.806536879815022 + 29 0.416802258057406 0.615137858491238 0.519028694584006 + 29 0.342065415011666 -0.365305913636609 -0.793357305923999 + 29 0.433493228569394 -0.338505334541951 -0.621088541992790 + 29 -0.483215021263768 -0.102068202121902 0.706890001133827 + 29 0.291642503933246 0.689910017594289 -0.176892707352335 + 29 0.367210813788121 0.164634941449128 -0.501107797352553 + 29 0.416994427363486 -0.733809967725902 -0.756166555578336 + 29 0.373358411138868 -0.528475172807671 0.047150151500486 + 29 -0.120839490936958 -0.505984185194453 0.369327436736026 + 29 0.148360868614020 -0.783173746872414 0.413393815224877 + 29 0.310630189157157 0.039429989040487 -0.990762040524286 + 29 0.042456808482754 0.352102341229045 0.247268261738640 + 29 0.298640626343980 0.516807536712859 -0.326668485741601 + 29 -0.624982980073884 -0.737106831560980 0.035620118758186 + 29 0.231282886832480 0.135652074119516 0.593827508289297 + 29 0.326177080049109 -0.409615154770406 0.408074505742653 + 29 0.512911174380362 0.550137803873220 0.585114610064223 + 29 0.139458921434394 -0.086640311464554 0.323553649940104 + 29 -0.152842360177001 -0.025606500986718 0.299673610902185 + 29 -0.259583074651587 0.369462783576042 0.619452428998078 + 29 0.483485428066009 -0.512921380685445 0.168957878308376 + 29 -0.169728016340841 0.555612510427277 -0.095070987306225 + 29 -0.519649679674072 -0.205158325399392 0.344300148777387 + 29 0.675781928170620 -0.128232767785507 0.148398013608194 + 29 -0.333827955294395 0.218519850664314 -0.509811845543307 + 29 0.115933380282994 -0.473737245327161 0.535551336753321 + 29 -0.730623088366205 0.172574728783438 -0.738042290668965 + 29 -0.966639816173688 -0.199039452022251 0.236571442379000 + 29 0.550456887394882 0.370817064088009 -0.326681593959611 + 29 -0.439415942319776 0.094068966698847 0.139012260817143 + 29 -0.650555772271340 -0.616423452299831 -0.276709500436651 + 29 0.402017612336855 0.814427635127776 0.538378602032596 + 29 0.463849138973697 -0.537565920916906 -0.188407269812863 + 29 0.639932065230110 0.109671027706159 0.212342241815871 + 29 -0.685944532908836 -0.362025029411231 0.004757742050686 + 29 -0.665952391753301 0.547297591378918 -0.616423261960525 + 29 -0.227732689809475 0.371326250305668 0.590596117641879 + 29 0.371724967434765 -0.229830807411490 -0.612613322214141 + 29 -0.022713996726546 0.373094275838178 0.259430818743747 + 29 -0.187877610018104 0.654289749681718 -0.676959331332963 + 29 0.619249234858911 -0.088977830685109 -0.748449060877812 + 29 0.161601424279501 0.220481867374510 0.777611523377080 + 29 -0.224333823793840 0.635263778749445 -0.348888109012927 + 29 -0.219805816647989 0.511174860344747 0.521401030028214 + 29 0.502807271969981 -0.354004067802743 -0.345266263251418 + 29 0.617872249265437 -0.522408186610488 -0.261444354298248 + 29 -0.379358960853601 0.228237821904840 0.569453182615088 + 29 -0.009426517621418 0.608326902702364 0.563845955674201 + Velocity (bohr/fs) + 29 0.000686223145822 -0.000102048051095 -0.002182180888012 + 29 -0.001870706275868 -0.001858582861935 -0.001251797619294 + 29 -0.000035213547874 -0.002161660075619 -0.001300235071390 + 29 -0.000244432573455 0.001639509171122 0.000323956401046 + 29 -0.004312255166617 -0.000685836220542 -0.001250519150675 + 29 0.001021397393668 -0.002375854348901 0.001878774561918 + 29 0.000926878014736 -0.001189073935574 0.000344297070679 + 29 -0.001170990038793 -0.002650136095043 -0.000922049631733 + 29 -0.000883084014469 -0.002815588639005 0.003058010517727 + 29 -0.001789032788718 -0.002470042763037 0.001750970953915 + 29 -0.001842984463247 0.000528977507402 0.004429213741305 + 29 0.000643199909680 0.001243362421201 0.002346628822534 + 29 -0.000598819051936 -0.000701653798324 -0.001215962281426 + 29 0.000599320205984 0.001345727369053 0.004114417236264 + 29 0.003348728978962 -0.001723129039702 -0.000571716177681 + 29 -0.000124527071083 -0.000447291920332 0.002891810937298 + 29 -0.001413269361000 0.001349195087966 0.000838353639692 + 29 0.000514673868064 0.000466649992395 0.000041269614296 + 29 0.001301472087055 0.000750235945893 0.003143716644839 + 29 0.001325726841792 -0.002403015353123 0.001628137556707 + 29 0.000475420403447 -0.001056925913851 0.003271205872420 + 29 0.001895881278948 -0.001736584418763 0.002852446755274 + 29 -0.000088797918964 -0.002912621060532 0.002682322191508 + 29 0.000829203093151 0.002994484742066 -0.001898318240061 + 29 -0.000949013735320 0.000699484762230 0.002004402337265 + 29 -0.000315895095843 -0.000149069718541 -0.002563765117455 + 29 -0.000371632565307 0.003063862765419 0.000412496904611 + 29 0.000153542451080 -0.001864984845346 0.002448834290662 + 29 0.002648072009723 0.002221417236302 -0.001270975458376 + 29 0.000925141722469 0.001569125218646 0.000524787660869 + 29 0.002290544057417 0.000916045058515 -0.003269656953281 + 29 0.002259567818971 -0.000255395126903 -0.002305307856997 + 29 0.000095833346673 -0.002378221014054 0.001543616525736 + 29 -0.000182616973847 0.000223652189982 0.001695781882184 + 29 0.000186850089041 -0.001483045267699 -0.001928803061704 + 29 -0.000317401837925 -0.000000292304006 0.000097949878879 + 29 0.003013586762940 -0.001584781488533 0.001712879366896 + 29 0.000544466620667 0.000800016855574 -0.000304979715081 + 29 -0.000935950697159 -0.000405232394915 0.004407936363458 + 29 -0.001899256802197 -0.000654002143720 0.007815853526000 + 29 -0.001118782087156 0.000752428405172 0.003558423120110 + 29 0.001088816249501 -0.001166390724433 0.000922110139124 + 29 0.000958309015964 -0.000356443964746 0.003852734401219 + 29 -0.000252428994253 0.001630592133428 -0.000197113921401 + 29 -0.000484229100865 -0.001743447459857 0.005717551750688 + 29 0.001894245650904 -0.001680453700041 0.001579466664289 + 29 0.001298482646523 -0.000054742229519 0.002962526106320 + 29 0.002133464484553 0.000058160552754 0.003214379645476 + 29 0.000614047790574 -0.000025691076411 -0.001481410606504 + 29 0.001562417438366 -0.002008601514506 -0.002075647373319 + 29 -0.002819234414285 0.001474473272060 -0.000442359271191 + 29 -0.000907665910930 -0.000541168530782 -0.002003478925773 + 29 0.001539303149653 0.000995571919328 -0.001029754407120 + 29 -0.001935023537453 0.003136114955774 0.000236386546220 + 29 -0.000085622118510 0.000614849714208 -0.000690609275826 + 29 0.003135806168810 0.001594317951278 -0.001795124413704 + 29 0.002106352847080 0.002554035450036 -0.001292404879505 + 29 0.001656117405485 0.000280952128665 0.003467102844003 + 29 -0.001400004759103 -0.001362338917650 0.002601773312016 + 29 0.000323856404493 0.000534774732086 -0.000138346998787 + 29 0.001143661041041 0.002460337012356 -0.000271112412474 + 29 -0.000575461362585 -0.001022506710436 -0.003262321022884 + 29 -0.001114785712362 -0.000146847953226 0.000625329608568 + 29 0.001873359756627 0.001475111893489 0.001253553590075 + 29 -0.000119963382036 -0.000181913317133 0.000623070568824 + 29 -0.001660656014270 0.002590444014322 0.000743452720607 + 29 -0.000892244804757 -0.000586825437003 -0.001280298836305 + 29 0.001630051150948 -0.000931444602180 0.001684528701745 + 29 -0.000915741549866 0.000113121003453 -0.000043479363543 + 29 -0.002660141730973 -0.000782630902902 -0.000084618480377 + 29 0.001245206816505 0.000672445389534 0.001003130592938 + 29 -0.001267979655528 -0.003584206525497 -0.001769148857732 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459085E+06 + 29 0.1661576368E+03 -0.1678743875E+04 0.1899764754E+02 + 29 0.1662318288E+03 -0.1678727054E+04 0.1899920145E+02 + 29 0.1661779191E+03 -0.1678599952E+04 0.1899960362E+02 + 29 0.1661977319E+03 -0.1678357754E+04 0.1900208168E+02 + 29 0.1662207213E+03 -0.1678455251E+04 0.1900049677E+02 + 29 0.1662480939E+03 -0.1678180346E+04 0.1900360863E+02 + 29 0.1661674075E+03 -0.1678651457E+04 0.1900224368E+02 + 29 0.1661781940E+03 -0.1678976674E+04 0.1899359635E+02 + 29 0.1662568519E+03 -0.1678578621E+04 0.1899947241E+02 + 29 0.1661827383E+03 -0.1679090446E+04 0.1899456273E+02 + 29 0.1662080583E+03 -0.1678287147E+04 0.1900206229E+02 + 29 0.1662519588E+03 -0.1678515755E+04 0.1900116247E+02 + 29 0.1661743937E+03 -0.1678372389E+04 0.1900047593E+02 + 29 0.1662527627E+03 -0.1678231209E+04 0.1900282758E+02 + 29 0.1662426873E+03 -0.1678739327E+04 0.1899743191E+02 + 29 0.1662377532E+03 -0.1678344581E+04 0.1900228639E+02 + 29 0.1662446778E+03 -0.1678478113E+04 0.1900083348E+02 + 29 0.1661345910E+03 -0.1678656708E+04 0.1900214658E+02 + 29 0.1661856135E+03 -0.1678719541E+04 0.1899708944E+02 + 29 0.1662194144E+03 -0.1678543940E+04 0.1899714935E+02 + 29 0.1662019796E+03 -0.1678455322E+04 0.1899927551E+02 + 29 0.1662316013E+03 -0.1678824434E+04 0.1899652127E+02 + 29 0.1661965139E+03 -0.1678806205E+04 0.1899898007E+02 + 29 0.1661977239E+03 -0.1678504625E+04 0.1900034761E+02 + 29 0.1661724795E+03 -0.1679095385E+04 0.1899302275E+02 + 29 0.1662653218E+03 -0.1678116846E+04 0.1900421694E+02 + 29 0.1662380455E+03 -0.1678213094E+04 0.1900012740E+02 + 29 0.1662601771E+03 -0.1678607021E+04 0.1899857126E+02 + 29 0.1662644262E+03 -0.1678017278E+04 0.1900616193E+02 + 29 0.1661603638E+03 -0.1678656698E+04 0.1899628524E+02 + 29 0.1662685202E+03 -0.1678256190E+04 0.1900157645E+02 + 29 0.1661533812E+03 -0.1678521690E+04 0.1900072284E+02 + 29 0.1661586880E+03 -0.1678544800E+04 0.1900098543E+02 + 29 0.1662884019E+03 -0.1678174788E+04 0.1900640225E+02 + 29 0.1662321023E+03 -0.1678480597E+04 0.1899753051E+02 + 29 0.1661787189E+03 -0.1678588167E+04 0.1899731202E+02 + 29 0.1662791212E+03 -0.1678547464E+04 0.1899803057E+02 + 29 0.1662840993E+03 -0.1678417373E+04 0.1900176274E+02 + 29 0.1661921712E+03 -0.1678463367E+04 0.1899723575E+02 + 29 0.1661924115E+03 -0.1678475865E+04 0.1900027363E+02 + 29 0.1661922539E+03 -0.1678514362E+04 0.1900271669E+02 + 29 0.1661961908E+03 -0.1678487195E+04 0.1899867841E+02 + 29 0.1661896562E+03 -0.1678485548E+04 0.1899818027E+02 + 29 0.1662497542E+03 -0.1678299590E+04 0.1900196460E+02 + 29 0.1661932391E+03 -0.1678676536E+04 0.1899805671E+02 + 29 0.1662206714E+03 -0.1678430742E+04 0.1900065013E+02 + 29 0.1661958047E+03 -0.1678404395E+04 0.1900109399E+02 + 29 0.1661526273E+03 -0.1678882174E+04 0.1899567589E+02 + 29 0.1662513709E+03 -0.1678014133E+04 0.1900291725E+02 + 29 0.1662338315E+03 -0.1678436382E+04 0.1899938602E+02 + 29 0.1663041028E+03 -0.1678332845E+04 0.1899959151E+02 + 29 0.1662911974E+03 -0.1678071702E+04 0.1900359076E+02 + 29 0.1662597548E+03 -0.1678275680E+04 0.1899991727E+02 + 29 0.1661788475E+03 -0.1678442622E+04 0.1900023773E+02 + 29 0.1661799412E+03 -0.1678422457E+04 0.1900016152E+02 + 29 0.1662508568E+03 -0.1678120580E+04 0.1900309171E+02 + 29 0.1662418976E+03 -0.1678205952E+04 0.1900113486E+02 + 29 0.1661562590E+03 -0.1678506063E+04 0.1899921558E+02 + 29 0.1661972910E+03 -0.1678715228E+04 0.1899824455E+02 + 29 0.1661758872E+03 -0.1678412622E+04 0.1900205440E+02 + 29 0.1662057034E+03 -0.1678430856E+04 0.1899947985E+02 + 29 0.1661843034E+03 -0.1678632419E+04 0.1899692782E+02 + 29 0.1662207633E+03 -0.1678228499E+04 0.1900473515E+02 + 29 0.1662161554E+03 -0.1678650560E+04 0.1899740630E+02 + 29 0.1662391988E+03 -0.1678372738E+04 0.1900055059E+02 + 29 0.1662249412E+03 -0.1678453154E+04 0.1899827187E+02 + 29 0.1662337501E+03 -0.1678008801E+04 0.1900514520E+02 + 29 0.1662066080E+03 -0.1678342737E+04 0.1899947536E+02 + 29 0.1661793925E+03 -0.1678579369E+04 0.1899859903E+02 + 29 0.1662379635E+03 -0.1678086117E+04 0.1900416529E+02 + 29 0.1662401824E+03 -0.1678582083E+04 0.1899823967E+02 + 29 0.1661877539E+03 -0.1678454049E+04 0.1899907505E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5700000000E+02, Etot,Ep,Ek (eV) = -0.3576778292E+06 -0.3576784040E+06 0.5748726018E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5700000000E+02 0.61770E+02 0.30000E+03 0.32096E+03 0.10000E+03 0.18295E+05 + TOTAL MOMENTUM + 0.78867E+00 -0.73434E+00 0.33362E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4913633171E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725148E+03 -0.188227E+01 0.302426E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.188230E+01 0.725447E+03 -0.335391E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.302413E+00 -0.335380E+00 0.726342E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619840197E-02 0.1199184142E-04 -0.1926685285E-05 + 0.1199184142E-04 -0.4621746478E-02 0.2136707803E-05 + -0.1926685285E-05 0.2136707803E-05 -0.4627446244E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998233341288249 0.998624427614249 0.999550010057705 1 1 1 + 29 0.156350501878152 0.172837874109973 0.986295336773520 1 1 1 + 29 0.158723103676278 0.987876828327971 0.243339238197429 1 1 1 + 29 0.007662610592479 0.167014099017892 0.261534916445954 1 1 1 + 29 0.980831631472629 0.998998245674355 0.481782031762974 1 1 1 + 29 0.163981279680081 0.156063244390020 0.501034403626996 1 1 1 + 29 0.174566314079961 0.992120552317062 0.737697510496252 1 1 1 + 29 0.003098540705975 0.161845627727647 0.733529347421252 1 1 1 + 29 0.996189665771601 0.317314333124182 0.015600457697526 1 1 1 + 29 0.151506249667212 0.485437952585655 0.020379738925138 1 1 1 + 29 0.169790886868850 0.335243022524182 0.282189440435778 1 1 1 + 29 0.005726009820784 0.510272521467491 0.262517001412379 1 1 1 + 29 0.000465013442920 0.333452360681852 0.504712741432412 1 1 1 + 29 0.162554636452012 0.499531602517455 0.527157693360709 1 1 1 + 29 0.186200198020665 0.332625638914620 0.738979430878883 1 1 1 + 29 0.990721972270266 0.489419746470169 0.761586167185988 1 1 1 + 29 0.994690078937036 0.678764369905649 0.995048129531619 1 1 1 + 29 0.162621689593326 0.827869137572548 0.995747193763256 1 1 1 + 29 0.174342802954980 0.667722189564815 0.274761780032800 1 1 1 + 29 0.997174546781650 0.825495801297132 0.264666591558397 1 1 1 + 29 0.997903972922387 0.659949561288549 0.519474222920476 1 1 1 + 29 0.180773361683054 0.830277403481342 0.504078455864337 1 1 1 + 29 0.155350377238023 0.654512545353704 0.768895326537521 1 1 1 + 29 0.999087960561410 0.848815292432827 0.728344162191265 1 1 1 + 29 0.335976395816970 0.011686993371492 0.015478311690880 1 1 1 + 29 0.506615437561972 0.159259717905710 0.973152003073936 1 1 1 + 29 0.506425695160450 0.999513337818517 0.239263985400135 1 1 1 + 29 0.325406637880185 0.164754115511826 0.270712867986252 1 1 1 + 29 0.343734605687014 0.008659130881004 0.495106494743977 1 1 1 + 29 0.511124074845007 0.175332085145062 0.493833538730772 1 1 1 + 29 0.513440657133194 0.994747856255508 0.722935671177106 1 1 1 + 29 0.342708250022759 0.157338328042569 0.745117259229884 1 1 1 + 29 0.327606958831027 0.317040019527627 0.018341043582543 1 1 1 + 29 0.501432987714325 0.493763993613045 0.015857216925508 1 1 1 + 29 0.505565169018759 0.328851087984772 0.225169494122232 1 1 1 + 29 0.331640968269689 0.502864402544283 0.258486653279238 1 1 1 + 29 0.345788564352252 0.337671615420467 0.498588430282068 1 1 1 + 29 0.493692338183781 0.491128252361674 0.507149040184457 1 1 1 + 29 0.503032465827225 0.337728123855728 0.772382073908614 1 1 1 + 29 0.334988120592063 0.494690109292525 0.789886013403308 1 1 1 + 29 0.338804889513049 0.676063800855701 0.027408266008331 1 1 1 + 29 0.506785644613527 0.830152242341202 0.016521847987632 1 1 1 + 29 0.497108763154951 0.667243867961462 0.271142197176947 1 1 1 + 29 0.333700378347509 0.842267503201588 0.264051474669222 1 1 1 + 29 0.338948842179917 0.654714895455952 0.529071163190146 1 1 1 + 29 0.499975025299403 0.836387544273302 0.499944302837559 1 1 1 + 29 0.495019856545899 0.660402216491653 0.771918744083803 1 1 1 + 29 0.348040217673541 0.834070099354349 0.765749195977915 1 1 1 + 29 0.661299504487272 0.002388593515801 0.981085071390538 1 1 1 + 29 0.837382977029922 0.157665040128478 0.002535372654520 1 1 1 + 29 0.819922410525236 0.008013599043814 0.233484105280778 1 1 1 + 29 0.652999841062655 0.164806479532337 0.240867283324036 1 1 1 + 29 0.676618475115630 0.007822273314339 0.489855200025407 1 1 1 + 29 0.825014739662394 0.174886208256036 0.502654451124659 1 1 1 + 29 0.822647659612817 0.992334240358351 0.741359114713965 1 1 1 + 29 0.677053326248175 0.180531719327075 0.755491757824490 1 1 1 + 29 0.679243025963217 0.332268974285345 0.996131713073737 1 1 1 + 29 0.847245640731798 0.499470625309920 0.019726410814742 1 1 1 + 29 0.819184734691041 0.323397862882010 0.253523376208763 1 1 1 + 29 0.659747306327412 0.507237192105270 0.238100504458202 1 1 1 + 29 0.662309159094903 0.346039664323417 0.513638795551883 1 1 1 + 29 0.836876634108669 0.495707738727518 0.479064121002343 1 1 1 + 29 0.835105861986749 0.340652106256105 0.756874213454537 1 1 1 + 29 0.668114988356779 0.511239516431396 0.740215106063463 1 1 1 + 29 0.674981624981843 0.665065577326906 0.989302019552865 1 1 1 + 29 0.831297685706938 0.842239903380796 0.016392575456851 1 1 1 + 29 0.828472519543332 0.673948070709852 0.240861988360513 1 1 1 + 29 0.664260606257763 0.838701277858429 0.265960296101672 1 1 1 + 29 0.673219612584622 0.660685778962513 0.494715183344041 1 1 1 + 29 0.835252530760820 0.822016756335379 0.496985414898558 1 1 1 + 29 0.832785397791565 0.673100634270694 0.764324699823454 1 1 1 + 29 0.664527966391623 0.832311376260535 0.755589236739846 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001766658711751 -0.001375572385751 -0.000449989942295 1 1 1 + 29 0.156350501878152 0.172837874109973 -0.013704663226480 1 1 1 + 29 0.158723103676277 -0.012123171672030 0.243339238197430 1 1 1 + 29 0.007662610592479 0.167014099017892 0.261534916445954 1 1 1 + 29 -0.019168368527372 -0.001001754325646 0.481782031762974 1 1 1 + 29 0.163981279680081 0.156063244390020 0.501034403626995 1 1 1 + 29 0.174566314079961 -0.007879447682937 0.737697510496252 1 1 1 + 29 0.003098540705975 0.161845627727647 0.733529347421253 1 1 1 + 29 -0.003810334228399 0.317314333124182 0.015600457697527 1 1 1 + 29 0.151506249667212 0.485437952585655 0.020379738925137 1 1 1 + 29 0.169790886868851 0.335243022524182 0.282189440435779 1 1 1 + 29 0.005726009820784 0.510272521467492 0.262517001412379 1 1 1 + 29 0.000465013442920 0.333452360681852 0.504712741432411 1 1 1 + 29 0.162554636452012 0.499531602517455 0.527157693360710 1 1 1 + 29 0.186200198020666 0.332625638914622 0.738979430878884 1 1 1 + 29 -0.009278027729734 0.489419746470169 0.761586167185988 1 1 1 + 29 -0.005309921062963 0.678764369905649 -0.004951870468380 1 1 1 + 29 0.162621689593327 0.827869137572548 -0.004252806236745 1 1 1 + 29 0.174342802954979 0.667722189564815 0.274761780032800 1 1 1 + 29 -0.002825453218351 0.825495801297132 0.264666591558396 1 1 1 + 29 -0.002096027077612 0.659949561288550 0.519474222920475 1 1 1 + 29 0.180773361683054 0.830277403481342 0.504078455864335 1 1 1 + 29 0.155350377238023 0.654512545353704 0.768895326537521 1 1 1 + 29 -0.000912039438590 0.848815292432827 0.728344162191265 1 1 1 + 29 0.335976395816970 0.011686993371492 0.015478311690880 1 1 1 + 29 0.506615437561972 0.159259717905709 -0.026847996926063 1 1 1 + 29 0.506425695160450 -0.000486662181484 0.239263985400135 1 1 1 + 29 0.325406637880185 0.164754115511826 0.270712867986252 1 1 1 + 29 0.343734605687014 0.008659130881005 0.495106494743977 1 1 1 + 29 0.511124074845006 0.175332085145061 0.493833538730773 1 1 1 + 29 0.513440657133194 -0.005252143744492 0.722935671177106 1 1 1 + 29 0.342708250022759 0.157338328042570 0.745117259229885 1 1 1 + 29 0.327606958831027 0.317040019527626 0.018341043582543 1 1 1 + 29 0.501432987714326 0.493763993613046 0.015857216925508 1 1 1 + 29 0.505565169018760 0.328851087984772 0.225169494122232 1 1 1 + 29 0.331640968269690 0.502864402544283 0.258486653279237 1 1 1 + 29 0.345788564352252 0.337671615420467 0.498588430282068 1 1 1 + 29 0.493692338183783 0.491128252361674 0.507149040184457 1 1 1 + 29 0.503032465827225 0.337728123855728 0.772382073908614 1 1 1 + 29 0.334988120592063 0.494690109292524 0.789886013403308 1 1 1 + 29 0.338804889513050 0.676063800855702 0.027408266008331 1 1 1 + 29 0.506785644613527 0.830152242341201 0.016521847987632 1 1 1 + 29 0.497108763154952 0.667243867961462 0.271142197176947 1 1 1 + 29 0.333700378347508 0.842267503201588 0.264051474669221 1 1 1 + 29 0.338948842179917 0.654714895455950 0.529071163190146 1 1 1 + 29 0.499975025299403 0.836387544273302 0.499944302837559 1 1 1 + 29 0.495019856545899 0.660402216491654 0.771918744083802 1 1 1 + 29 0.348040217673541 0.834070099354349 0.765749195977914 1 1 1 + 29 0.661299504487270 0.002388593515802 -0.018914928609462 1 1 1 + 29 0.837382977029922 0.157665040128477 0.002535372654520 1 1 1 + 29 0.819922410525237 0.008013599043814 0.233484105280778 1 1 1 + 29 0.652999841062654 0.164806479532336 0.240867283324036 1 1 1 + 29 0.676618475115630 0.007822273314339 0.489855200025407 1 1 1 + 29 0.825014739662395 0.174886208256036 0.502654451124659 1 1 1 + 29 0.822647659612817 -0.007665759641648 0.741359114713965 1 1 1 + 29 0.677053326248175 0.180531719327075 0.755491757824489 1 1 1 + 29 0.679243025963217 0.332268974285345 -0.003868286926263 1 1 1 + 29 0.847245640731798 0.499470625309920 0.019726410814742 1 1 1 + 29 0.819184734691041 0.323397862882010 0.253523376208764 1 1 1 + 29 0.659747306327412 0.507237192105270 0.238100504458203 1 1 1 + 29 0.662309159094903 0.346039664323418 0.513638795551884 1 1 1 + 29 0.836876634108668 0.495707738727518 0.479064121002343 1 1 1 + 29 0.835105861986750 0.340652106256106 0.756874213454538 1 1 1 + 29 0.668114988356779 0.511239516431395 0.740215106063463 1 1 1 + 29 0.674981624981843 0.665065577326907 -0.010697980447135 1 1 1 + 29 0.831297685706939 0.842239903380795 0.016392575456850 1 1 1 + 29 0.828472519543332 0.673948070709851 0.240861988360513 1 1 1 + 29 0.664260606257763 0.838701277858429 0.265960296101672 1 1 1 + 29 0.673219612584622 0.660685778962513 0.494715183344040 1 1 1 + 29 0.835252530760820 0.822016756335379 0.496985414898557 1 1 1 + 29 0.832785397791565 0.673100634270695 0.764324699823454 1 1 1 + 29 0.664527966391622 0.832311376260534 0.755589236739846 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.227146944275228 0.047131856762043 0.173554980511509 + 29 -0.682892358743847 0.910557373020016 -0.339608880067534 + 29 -0.272725352533856 -0.628898101377490 -0.381516376410954 + 29 0.630050759249507 0.170522258076830 0.317573815448760 + 29 -0.536080996109236 -0.273843054643093 -0.254889072853717 + 29 -0.182133753162190 -0.122530832929792 -0.300373160377936 + 29 0.064980141438024 -0.409065483538727 -0.703373108366197 + 29 0.556380468290783 0.075904650989267 -0.508720280831348 + 29 0.178791455126653 -0.887451014213505 0.319117624755099 + 29 -0.736930485421309 -0.415762480271880 0.572912232242574 + 29 0.176558749231382 0.015502405135437 0.692406985498715 + 29 0.088730975513084 0.353149354714234 0.039094121270161 + 29 0.181381429883304 0.067253661020357 0.014658790466145 + 29 -0.505808795227358 -0.124048180167268 0.606364963863737 + 29 0.934793103844867 0.538966964885611 -0.467625540613705 + 29 -0.571412589079413 -0.482147112134362 0.050383570297931 + 29 -0.135713819565632 0.486981951686991 -0.429398067908163 + 29 -0.330244975910698 -0.379177494367177 -0.106114178597610 + 29 0.294993645264016 0.033327760160461 0.485262308765613 + 29 -0.468836707686106 -0.069020083730860 0.402888793409100 + 29 -0.092136894877526 -0.386239580897558 0.219321585193374 + 29 0.465319867563428 -0.012504749519782 -0.529108032188820 + 29 -0.810936816130721 -0.446714387529454 0.065939288872329 + 29 -0.229296228890189 0.862248680630776 -0.807626158203163 + 29 0.413704713219802 0.611713424308500 0.527637039539735 + 29 0.334039517430757 -0.356644295713498 -0.797028451296827 + 29 0.426911830606187 -0.321314663638928 -0.615642527439147 + 29 -0.478050301300443 -0.115260280834200 0.714736956559169 + 29 0.294732970099836 0.707061021916273 -0.184762024634567 + 29 0.357362123739242 0.162711362455157 -0.497448048556798 + 29 0.415695147746301 -0.731216417110631 -0.761374315210556 + 29 0.378198889047030 -0.523101180843691 0.038254310538425 + 29 -0.110499177902387 -0.500453076807963 0.364553659392356 + 29 0.145716604213344 -0.786333968805350 0.410066109264439 + 29 0.307326031181813 0.037194700311391 -0.991837830339252 + 29 0.043107132307062 0.354832585146377 0.238680536902472 + 29 0.302583039578896 0.507594672458408 -0.317484231749827 + 29 -0.624083122726995 -0.729134142729211 0.026900455386675 + 29 0.225115786632972 0.124406550093995 0.608766616190059 + 29 0.319374012717306 -0.415292905158813 0.418657739886377 + 29 0.505569783724900 0.550222245859157 0.589924772332862 + 29 0.136897792846925 -0.092632772378159 0.313987645089382 + 29 -0.141373413135362 -0.028455985675355 0.311122680956197 + 29 -0.266195690353617 0.372073982263008 0.612485421850014 + 29 0.478242718003457 -0.512758289765442 0.176985789526894 + 29 -0.158552664320076 0.549702043585143 -0.087731963490366 + 29 -0.511127792832318 -0.198959520262770 0.347134960296605 + 29 0.676867754778467 -0.131352406572423 0.152052292345580 + 29 -0.324423909656187 0.219374008994789 -0.505828185038960 + 29 0.123171717596490 -0.481387108633466 0.528742737201342 + 29 -0.740351617098157 0.171719862058504 -0.734429349552119 + 29 -0.968070235075448 -0.205193056078740 0.237826003414308 + 29 0.553037651023299 0.371279086120327 -0.327123170565188 + 29 -0.445869449545840 0.104712591721489 0.141290552240200 + 29 -0.644809220086345 -0.609350382608539 -0.276868170877665 + 29 0.418733591841013 0.817143370843184 0.527014246246333 + 29 0.466369197765688 -0.529187738906805 -0.196269292934660 + 29 0.639684721247726 0.115410170372730 0.218342304884760 + 29 -0.686611474245005 -0.360861522647494 0.021278705864373 + 29 -0.662313238435640 0.550628475490680 -0.616505243384349 + 29 -0.213768225149184 0.372382387712601 0.582919032624121 + 29 0.367276416991707 -0.236789348249018 -0.624938573778121 + 29 -0.037556899397315 0.363070112698982 0.260574110407194 + 29 -0.183366990428002 0.659663275876698 -0.672225872187852 + 29 0.613790490388911 -0.090473723631134 -0.748556434470391 + 29 0.154916553204803 0.227947944703108 0.776971307174050 + 29 -0.227509079992557 0.627744884138736 -0.355590193989602 + 29 -0.205447208090816 0.503431687408851 0.525958860254205 + 29 0.496056628493595 -0.346957530387201 -0.349822590990639 + 29 0.603809958147722 -0.518903651885416 -0.263594229296934 + 29 -0.375524855398252 0.227520299410390 0.568296676115513 + 29 -0.016212246065900 0.593295682471659 0.554592313309623 + Velocity (bohr/fs) + 29 0.000710788468421 -0.000108810810844 -0.002107146351017 + 29 -0.001574185628387 -0.002006615695916 -0.001085458387338 + 29 0.000044114136163 -0.001863538469945 -0.001120922964736 + 29 -0.000406657630306 0.001500312700296 0.000215882343379 + 29 -0.003916823681684 -0.000571018209939 -0.001106738235469 + 29 0.001014925221236 -0.002205711146913 0.001855960537724 + 29 0.000854725436114 -0.001007494447955 0.000520676502832 + 29 -0.001259146382124 -0.002520484694095 -0.000727001456334 + 29 -0.000882243634566 -0.002408424564816 0.002795290016776 + 29 -0.001481329245462 -0.002212591012590 0.001490705896093 + 29 -0.001788977217705 0.000494540797297 0.003983321953698 + 29 0.000580789678993 0.001073437223875 0.002201439753035 + 29 -0.000615305926702 -0.000680989832287 -0.001152595729713 + 29 0.000706459005753 0.001304839178446 0.003710848317950 + 29 0.002897564369262 -0.001774629110967 -0.000408758553627 + 29 0.000042660760065 -0.000286366371352 0.002713079602836 + 29 -0.001295210670493 0.001135963870853 0.000910240137477 + 29 0.000577665038738 0.000546416444498 0.000068774911984 + 29 0.001144848292426 0.000698571956838 0.002828591176263 + 29 0.001381248902889 -0.002246415530786 0.001422330284290 + 29 0.000474495248201 -0.000889391130032 0.003023121035031 + 29 0.001657199878762 -0.001634648367567 0.002837138126469 + 29 0.000142476000770 -0.002622663075033 0.002509463222358 + 29 0.000846326621695 0.002584099025967 -0.001564701142088 + 29 -0.001010423402052 0.000488471172267 0.001743797202235 + 29 -0.000392031418241 -0.000039927003195 -0.002195367179323 + 29 -0.000470261689384 0.002980418657229 0.000561230468773 + 29 0.000278712042125 -0.001727935038367 0.002110533487000 + 29 0.002414763964672 0.001899571201524 -0.001147817581465 + 29 0.000771206253103 0.001433680497972 0.000633901540175 + 29 0.002043377502555 0.001067766965781 -0.002871000778918 + 29 0.002025480913334 -0.000094229868428 -0.002185239225433 + 29 0.000122585971096 -0.002101822270375 0.001352978496931 + 29 -0.000213144665591 0.000429571268388 0.001483949485669 + 29 0.000090036907343 -0.001408824609066 -0.001542096461911 + 29 -0.000311155713088 -0.000098792105726 0.000024622102535 + 29 0.002757285143615 -0.001636816512781 0.001704590722004 + 29 0.000687364382500 0.000958550211091 -0.000296233449815 + 29 -0.000945973456325 -0.000418275400952 0.003988008019106 + 29 -0.001880493610844 -0.000501605983778 0.007253213595350 + 29 -0.001196668687624 0.000556011462426 0.003190966227537 + 29 0.000987973215474 -0.001074636149617 0.000780476710495 + 29 0.000944450474569 -0.000328504861810 0.003547060661708 + 29 -0.000164707262594 0.001433908198732 -0.000357509396420 + 29 -0.000590532599608 -0.001500705589316 0.005342033244734 + 29 0.001831555384862 -0.001738287568355 0.001514522951292 + 29 0.001367795662160 0.000004708328592 0.002696575898941 + 29 0.001822829924286 0.000091006162019 0.002988498334892 + 29 0.000670628016594 -0.000085244058392 -0.001255068475634 + 29 0.001439653768630 -0.001760512950676 -0.002105141359597 + 29 -0.002452852602335 0.001342085158641 -0.000211836179331 + 29 -0.000586089439432 -0.000453855883284 -0.001954897894236 + 29 0.001297403718305 0.000835162593731 -0.000879692308442 + 29 -0.001700879609676 0.002928882290861 0.000183792048747 + 29 0.000099797985719 0.000750472356405 -0.000573929360148 + 29 0.002841915176957 0.001275677820542 -0.001840830426217 + 29 0.001856139215309 0.002556486245879 -0.001164811987401 + 29 0.001382986870081 0.000233501950663 0.003208604972345 + 29 -0.001128583969526 -0.001183610532669 0.002449203024283 + 29 0.000490420318376 0.000351156852015 0.000041390430647 + 29 0.001139717038440 0.002215850579724 -0.000419130117823 + 29 -0.000645503553330 -0.000898945055330 -0.002903103308018 + 29 -0.001042569156313 -0.000241031323581 0.000517065319235 + 29 0.001817852466341 0.001207558250350 0.001369811066642 + 29 -0.000284928994899 -0.000146491569004 0.000796020706407 + 29 -0.001609698674314 0.002379658692822 0.000484250347203 + 29 -0.000778199480716 -0.000729241310327 -0.001108832266858 + 29 0.001595998847890 -0.001019515654873 0.001442138415969 + 29 -0.001002517691691 0.000204329351757 0.000055875368080 + 29 -0.002678108756298 -0.000592713777294 -0.000006606430921 + 29 0.001279121884700 0.000570437156631 0.000787151332858 + 29 -0.001191819551773 -0.003546478797494 -0.001823734140987 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459073E+06 + 29 0.1661583055E+03 -0.1678739003E+04 0.1899759612E+02 + 29 0.1662319103E+03 -0.1678727723E+04 0.1899916181E+02 + 29 0.1661781904E+03 -0.1678601785E+04 0.1899957831E+02 + 29 0.1661977773E+03 -0.1678358281E+04 0.1900209824E+02 + 29 0.1662206822E+03 -0.1678452903E+04 0.1900048555E+02 + 29 0.1662476755E+03 -0.1678180005E+04 0.1900360556E+02 + 29 0.1661679460E+03 -0.1678647292E+04 0.1900226097E+02 + 29 0.1661784438E+03 -0.1678976339E+04 0.1899353845E+02 + 29 0.1662583097E+03 -0.1678586308E+04 0.1899951732E+02 + 29 0.1661833462E+03 -0.1679091111E+04 0.1899457390E+02 + 29 0.1662076435E+03 -0.1678291570E+04 0.1900206980E+02 + 29 0.1662530536E+03 -0.1678515503E+04 0.1900118410E+02 + 29 0.1661742342E+03 -0.1678369770E+04 0.1900042968E+02 + 29 0.1662537238E+03 -0.1678232338E+04 0.1900286044E+02 + 29 0.1662434732E+03 -0.1678743257E+04 0.1899739430E+02 + 29 0.1662368981E+03 -0.1678346741E+04 0.1900227444E+02 + 29 0.1662447772E+03 -0.1678475218E+04 0.1900079657E+02 + 29 0.1661349302E+03 -0.1678653509E+04 0.1900213899E+02 + 29 0.1661864699E+03 -0.1678719451E+04 0.1899709140E+02 + 29 0.1662190184E+03 -0.1678554564E+04 0.1899713183E+02 + 29 0.1662019533E+03 -0.1678454509E+04 0.1899925487E+02 + 29 0.1662319318E+03 -0.1678825343E+04 0.1899648650E+02 + 29 0.1661979586E+03 -0.1678809537E+04 0.1899906543E+02 + 29 0.1661987220E+03 -0.1678507935E+04 0.1900034758E+02 + 29 0.1661728681E+03 -0.1679088569E+04 0.1899295439E+02 + 29 0.1662657590E+03 -0.1678116564E+04 0.1900426619E+02 + 29 0.1662370801E+03 -0.1678215609E+04 0.1900007162E+02 + 29 0.1662619449E+03 -0.1678607814E+04 0.1899861071E+02 + 29 0.1662665725E+03 -0.1678017819E+04 0.1900622301E+02 + 29 0.1661610045E+03 -0.1678656413E+04 0.1899629718E+02 + 29 0.1662687358E+03 -0.1678256634E+04 0.1900159440E+02 + 29 0.1661544436E+03 -0.1678525172E+04 0.1900081374E+02 + 29 0.1661586195E+03 -0.1678544564E+04 0.1900098352E+02 + 29 0.1662898486E+03 -0.1678174986E+04 0.1900647016E+02 + 29 0.1662327168E+03 -0.1678489787E+04 0.1899755399E+02 + 29 0.1661781807E+03 -0.1678591824E+04 0.1899725905E+02 + 29 0.1662789884E+03 -0.1678544476E+04 0.1899798742E+02 + 29 0.1662834097E+03 -0.1678423541E+04 0.1900174204E+02 + 29 0.1661924984E+03 -0.1678468848E+04 0.1899719753E+02 + 29 0.1661933670E+03 -0.1678479962E+04 0.1900029760E+02 + 29 0.1661925260E+03 -0.1678511752E+04 0.1900271769E+02 + 29 0.1661956567E+03 -0.1678493551E+04 0.1899865482E+02 + 29 0.1661898338E+03 -0.1678479663E+04 0.1899814458E+02 + 29 0.1662498012E+03 -0.1678303137E+04 0.1900197344E+02 + 29 0.1661932662E+03 -0.1678673315E+04 0.1899800250E+02 + 29 0.1662205813E+03 -0.1678431634E+04 0.1900062984E+02 + 29 0.1661963877E+03 -0.1678404365E+04 0.1900113120E+02 + 29 0.1661528119E+03 -0.1678887384E+04 0.1899566009E+02 + 29 0.1662502901E+03 -0.1678012822E+04 0.1900291104E+02 + 29 0.1662344802E+03 -0.1678438026E+04 0.1899938989E+02 + 29 0.1663057777E+03 -0.1678333489E+04 0.1899964742E+02 + 29 0.1662919272E+03 -0.1678071069E+04 0.1900360880E+02 + 29 0.1662609016E+03 -0.1678273754E+04 0.1899990589E+02 + 29 0.1661812167E+03 -0.1678436969E+04 0.1900028637E+02 + 29 0.1661801281E+03 -0.1678423389E+04 0.1900018781E+02 + 29 0.1662514567E+03 -0.1678116320E+04 0.1900309459E+02 + 29 0.1662412569E+03 -0.1678204243E+04 0.1900109172E+02 + 29 0.1661568420E+03 -0.1678505362E+04 0.1899922681E+02 + 29 0.1661985746E+03 -0.1678712077E+04 0.1899825454E+02 + 29 0.1661766052E+03 -0.1678411617E+04 0.1900209264E+02 + 29 0.1662057842E+03 -0.1678425339E+04 0.1899945207E+02 + 29 0.1661853330E+03 -0.1678635293E+04 0.1899691658E+02 + 29 0.1662214701E+03 -0.1678225768E+04 0.1900477702E+02 + 29 0.1662158933E+03 -0.1678653645E+04 0.1899738103E+02 + 29 0.1662399760E+03 -0.1678367708E+04 0.1900055099E+02 + 29 0.1662247140E+03 -0.1678458635E+04 0.1899824777E+02 + 29 0.1662343573E+03 -0.1678007214E+04 0.1900517835E+02 + 29 0.1662069721E+03 -0.1678344082E+04 0.1899949585E+02 + 29 0.1661801205E+03 -0.1678569874E+04 0.1899861832E+02 + 29 0.1662375203E+03 -0.1678086090E+04 0.1900418410E+02 + 29 0.1662404344E+03 -0.1678585517E+04 0.1899824939E+02 + 29 0.1661869685E+03 -0.1678450157E+04 0.1899903046E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5800000000E+02, Etot,Ep,Ek (eV) = -0.3576778808E+06 -0.3576783819E+06 0.5010729969E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5800000000E+02 0.53840E+02 0.30000E+03 0.31636E+03 0.10000E+03 0.18349E+05 + TOTAL MOMENTUM + 0.75147E+00 -0.69915E+00 0.31761E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3901340502E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725090E+03 -0.187781E+01 0.300576E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.187778E+01 0.725399E+03 -0.338462E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.300599E+00 -0.338463E+00 0.726302E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619470747E-02 0.1196321472E-04 -0.1915011904E-05 + 0.1196321472E-04 -0.4621443021E-02 0.2156311321E-05 + -0.1915011904E-05 0.2156311321E-05 -0.4627190765E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998268700658787 0.998618928269557 0.999398014027444 1 1 1 + 29 0.156280478988569 0.172736169705393 0.986221535766569 1 1 1 + 29 0.158727105536637 0.987792679957779 0.243263348905612 1 1 1 + 29 0.007638885986891 0.167084192463734 0.261546973551063 1 1 1 + 29 0.980649275753787 0.998973028265915 0.481705826085135 1 1 1 + 29 0.164030775087973 0.155959299636989 0.501169826924085 1 1 1 + 29 0.174606470970705 0.992075541356746 0.737741992135804 1 1 1 + 29 0.003034826210321 0.161725340291619 0.733482866381888 1 1 1 + 29 0.996146497884309 0.317206102123601 0.015796333578982 1 1 1 + 29 0.151441016333914 0.485335730091362 0.020479976475930 1 1 1 + 29 0.169704652514530 0.335266411546252 0.282466074717794 1 1 1 + 29 0.005752985095689 0.510321056348670 0.262673488720425 1 1 1 + 29 0.000434510596405 0.333419534505627 0.504630442021645 1 1 1 + 29 0.162591737443972 0.499594466836470 0.527415810297184 1 1 1 + 29 0.186331338923027 0.332537553727845 0.738955200318044 1 1 1 + 29 0.990727992345222 0.489409509520494 0.761779000841535 1 1 1 + 29 0.994629487356335 0.678814940404004 0.995117503592366 1 1 1 + 29 0.162651444270163 0.827897749467382 0.995753207678351 1 1 1 + 29 0.174395137225154 0.667755148251493 0.274958287730725 1 1 1 + 29 0.997243451024743 0.825389548596258 0.264763738186646 1 1 1 + 29 0.997927161709605 0.659910002317361 0.519687382453013 1 1 1 + 29 0.180848849296699 0.830199823031056 0.504286205555010 1 1 1 + 29 0.155362813712489 0.654391055204379 0.769073485349907 1 1 1 + 29 0.999129774841023 0.848932046456248 0.728241111305052 1 1 1 + 29 0.335925496054862 0.011705927595820 0.015597061699762 1 1 1 + 29 0.506594476467960 0.159260313116631 0.973003893391445 1 1 1 + 29 0.506400368068742 0.999657193279098 0.239310437718906 1 1 1 + 29 0.325423221144256 0.164672820757512 0.270855794149891 1 1 1 + 29 0.343847279893865 0.008744445077949 0.495026626245093 1 1 1 + 29 0.511158220241050 0.175399067246646 0.493883931392836 1 1 1 + 29 0.513534840175007 0.994803699427633 0.722739035203240 1 1 1 + 29 0.342801844764580 0.157337506360056 0.744961115754025 1 1 1 + 29 0.327613555501537 0.316943651872060 0.018433649330656 1 1 1 + 29 0.501421842180480 0.493789899055001 0.015958679933772 1 1 1 + 29 0.505567299347008 0.328783889900567 0.225069985223269 1 1 1 + 29 0.331625882939546 0.502857228966016 0.258485906200861 1 1 1 + 29 0.345917458075447 0.337590297424164 0.498713244780665 1 1 1 + 29 0.493729358441795 0.491178891714291 0.507127645584164 1 1 1 + 29 0.502985946193094 0.337707380764181 0.772659918904028 1 1 1 + 29 0.334896539961582 0.494669178372610 0.790398563089196 1 1 1 + 29 0.338744498622592 0.676086373863606 0.027629503162181 1 1 1 + 29 0.506831629999259 0.830101829967378 0.016574181449942 1 1 1 + 29 0.497154625223114 0.667228458406264 0.271391735724295 1 1 1 + 29 0.333694412745940 0.842333033065799 0.264019574690077 1 1 1 + 29 0.338917441890862 0.654647174937410 0.529450035884890 1 1 1 + 29 0.500063156861566 0.836301110781466 0.500053162850782 1 1 1 + 29 0.495088417114898 0.660403830558605 0.772107290904331 1 1 1 + 29 0.348122096620127 0.834075341283552 0.765960593074211 1 1 1 + 29 0.661333635480403 0.002383010256530 0.981000924581620 1 1 1 + 29 0.837450519251142 0.157584756031284 0.002379796365418 1 1 1 + 29 0.819811040642072 0.008076166179224 0.233476706116712 1 1 1 + 29 0.652978758927447 0.164786349177853 0.240725464372383 1 1 1 + 29 0.676676254576451 0.007859360245058 0.489795933134776 1 1 1 + 29 0.824937040750324 0.175024637904417 0.502666068986690 1 1 1 + 29 0.822656907382558 0.992374156141411 0.741321112832906 1 1 1 + 29 0.677185429362072 0.180586620905930 0.755355037152844 1 1 1 + 29 0.679327958544515 0.332394139888140 0.996050754001440 1 1 1 + 29 0.847306881043891 0.499480913297635 0.019952800093797 1 1 1 + 29 0.819135909877434 0.323344147177086 0.253697708405330 1 1 1 + 29 0.659775236244812 0.507250028918603 0.238109916704949 1 1 1 + 29 0.662364804862776 0.346142344837447 0.513602813771509 1 1 1 + 29 0.836843397406752 0.495666681436262 0.478863766925080 1 1 1 + 29 0.835056588349269 0.340638116832332 0.756908333420618 1 1 1 + 29 0.668202642251670 0.511292281905952 0.740319779220261 1 1 1 + 29 0.674963797756651 0.665059249245874 0.989366598656493 1 1 1 + 29 0.831220120739199 0.842351376317360 0.016418943705264 1 1 1 + 29 0.828437134442869 0.673909035144277 0.240786689011562 1 1 1 + 29 0.664337873414567 0.838649319066676 0.266057564412767 1 1 1 + 29 0.673168512963258 0.660697911950767 0.494722832510155 1 1 1 + 29 0.835121064978257 0.821992220613850 0.496987707108582 1 1 1 + 29 0.832848797547747 0.673126147781373 0.764374843265219 1 1 1 + 29 0.664471452188690 0.832138724669196 0.755453445444979 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001731299341214 -0.001381071730443 -0.000601985972556 1 1 1 + 29 0.156280478988569 0.172736169705393 -0.013778464233431 1 1 1 + 29 0.158727105536637 -0.012207320042222 0.243263348905613 1 1 1 + 29 0.007638885986890 0.167084192463734 0.261546973551063 1 1 1 + 29 -0.019350724246215 -0.001026971734085 0.481705826085135 1 1 1 + 29 0.164030775087973 0.155959299636988 0.501169826924085 1 1 1 + 29 0.174606470970704 -0.007924458643254 0.737741992135804 1 1 1 + 29 0.003034826210321 0.161725340291619 0.733482866381889 1 1 1 + 29 -0.003853502115691 0.317206102123601 0.015796333578983 1 1 1 + 29 0.151441016333914 0.485335730091361 0.020479976475930 1 1 1 + 29 0.169704652514530 0.335266411546253 0.282466074717794 1 1 1 + 29 0.005752985095689 0.510321056348670 0.262673488720424 1 1 1 + 29 0.000434510596405 0.333419534505627 0.504630442021644 1 1 1 + 29 0.162591737443972 0.499594466836470 0.527415810297185 1 1 1 + 29 0.186331338923028 0.332537553727847 0.738955200318044 1 1 1 + 29 -0.009272007654778 0.489409509520493 0.761779000841535 1 1 1 + 29 -0.005370512643665 0.678814940404003 -0.004882496407633 1 1 1 + 29 0.162651444270164 0.827897749467382 -0.004246792321650 1 1 1 + 29 0.174395137225153 0.667755148251493 0.274958287730726 1 1 1 + 29 -0.002756548975258 0.825389548596258 0.264763738186645 1 1 1 + 29 -0.002072838290394 0.659910002317363 0.519687382453012 1 1 1 + 29 0.180848849296699 0.830199823031057 0.504286205555009 1 1 1 + 29 0.155362813712488 0.654391055204379 0.769073485349907 1 1 1 + 29 -0.000870225158977 0.848932046456248 0.728241111305053 1 1 1 + 29 0.335925496054862 0.011705927595819 0.015597061699763 1 1 1 + 29 0.506594476467959 0.159260313116630 -0.026996106608554 1 1 1 + 29 0.506400368068742 -0.000342806720902 0.239310437718906 1 1 1 + 29 0.325423221144256 0.164672820757511 0.270855794149891 1 1 1 + 29 0.343847279893864 0.008744445077950 0.495026626245093 1 1 1 + 29 0.511158220241050 0.175399067246646 0.493883931392836 1 1 1 + 29 0.513534840175007 -0.005196300572367 0.722739035203240 1 1 1 + 29 0.342801844764579 0.157337506360056 0.744961115754026 1 1 1 + 29 0.327613555501537 0.316943651872060 0.018433649330655 1 1 1 + 29 0.501421842180481 0.493789899055002 0.015958679933772 1 1 1 + 29 0.505567299347009 0.328783889900567 0.225069985223269 1 1 1 + 29 0.331625882939546 0.502857228966016 0.258485906200860 1 1 1 + 29 0.345917458075447 0.337590297424164 0.498713244780664 1 1 1 + 29 0.493729358441796 0.491178891714291 0.507127645584164 1 1 1 + 29 0.502985946193094 0.337707380764181 0.772659918904028 1 1 1 + 29 0.334896539961582 0.494669178372609 0.790398563089195 1 1 1 + 29 0.338744498622593 0.676086373863606 0.027629503162181 1 1 1 + 29 0.506831629999258 0.830101829967377 0.016574181449942 1 1 1 + 29 0.497154625223114 0.667228458406263 0.271391735724296 1 1 1 + 29 0.333694412745940 0.842333033065799 0.264019574690077 1 1 1 + 29 0.338917441890862 0.654647174937408 0.529450035884890 1 1 1 + 29 0.500063156861566 0.836301110781466 0.500053162850781 1 1 1 + 29 0.495088417114898 0.660403830558605 0.772107290904331 1 1 1 + 29 0.348122096620127 0.834075341283553 0.765960593074211 1 1 1 + 29 0.661333635480401 0.002383010256530 -0.018999075418379 1 1 1 + 29 0.837450519251142 0.157584756031283 0.002379796365417 1 1 1 + 29 0.819811040642073 0.008076166179224 0.233476706116712 1 1 1 + 29 0.652978758927447 0.164786349177853 0.240725464372383 1 1 1 + 29 0.676676254576452 0.007859360245059 0.489795933134777 1 1 1 + 29 0.824937040750324 0.175024637904417 0.502666068986691 1 1 1 + 29 0.822656907382557 -0.007625843858588 0.741321112832907 1 1 1 + 29 0.677185429362072 0.180586620905930 0.755355037152843 1 1 1 + 29 0.679327958544515 0.332394139888140 -0.003949245998560 1 1 1 + 29 0.847306881043891 0.499480913297636 0.019952800093797 1 1 1 + 29 0.819135909877434 0.323344147177086 0.253697708405331 1 1 1 + 29 0.659775236244811 0.507250028918602 0.238109916704949 1 1 1 + 29 0.662364804862777 0.346142344837448 0.513602813771510 1 1 1 + 29 0.836843397406751 0.495666681436262 0.478863766925080 1 1 1 + 29 0.835056588349269 0.340638116832332 0.756908333420619 1 1 1 + 29 0.668202642251670 0.511292281905951 0.740319779220261 1 1 1 + 29 0.674963797756651 0.665059249245875 -0.010633401343506 1 1 1 + 29 0.831220120739199 0.842351376317359 0.016418943705264 1 1 1 + 29 0.828437134442869 0.673909035144277 0.240786689011562 1 1 1 + 29 0.664337873414566 0.838649319066676 0.266057564412767 1 1 1 + 29 0.673168512963258 0.660697911950768 0.494722832510155 1 1 1 + 29 0.835121064978256 0.821992220613850 0.496987707108582 1 1 1 + 29 0.832848797547747 0.673126147781373 0.764374843265219 1 1 1 + 29 0.664471452188689 0.832138724669196 0.755453445444979 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.223545229012467 0.050771841687231 0.163958990445474 + 29 -0.688459888291432 0.904550669279819 -0.339427475254975 + 29 -0.263272983191451 -0.634153514195510 -0.391129078367580 + 29 0.625061002497470 0.184098480012135 0.311167432882926 + 29 -0.541631962511285 -0.279616169818613 -0.246341967398131 + 29 -0.172867134489389 -0.124185921720558 -0.291806762362692 + 29 0.058487041111162 -0.412324674190562 -0.701941570920523 + 29 0.554488006389562 0.069530967317044 -0.505817498944783 + 29 0.179336655485504 -0.895051035581363 0.328353822669668 + 29 -0.735751952299189 -0.414528830709948 0.569661087629181 + 29 0.160008399579730 0.017632598154709 0.697013562657240 + 29 0.084229331242289 0.350845605748840 0.040135014939632 + 29 0.181097151922919 0.062033487351223 0.000409183469741 + 29 -0.503750672992682 -0.113768106042065 0.613042327132008 + 29 0.941495814915689 0.537359041853692 -0.466548741739136 + 29 -0.565791344584090 -0.475098141917419 0.055993136024068 + 29 -0.140954605552406 0.484309741889719 -0.427708072426103 + 29 -0.326571948620889 -0.373625539797485 -0.104288728620349 + 29 0.295188465453064 0.037027292347824 0.485173209982207 + 29 -0.461063653101488 -0.071759604839688 0.400993280487643 + 29 -0.088582850929599 -0.389798515188756 0.222643568529434 + 29 0.460881909699432 -0.018601805026830 -0.525343436584607 + 29 -0.808810273118112 -0.456229046352871 0.060154988760120 + 29 -0.224254198080795 0.870976740578246 -0.808453964720955 + 29 0.409498834804560 0.607374670587140 0.535534760306724 + 29 0.326516726157057 -0.349035026416073 -0.801470670295418 + 29 0.419690296861321 -0.304437367435984 -0.610822745111715 + 29 -0.472644106495772 -0.127646380032701 0.722539701201030 + 29 0.298453959747426 0.721843023305861 -0.192422592577737 + 29 0.346814343158022 0.161244192215183 -0.493532834655257 + 29 0.414870739416369 -0.726957598826417 -0.768239568291185 + 29 0.382791750694682 -0.518510562444572 0.028043779102440 + 29 -0.101543932256853 -0.497172296709741 0.360256846088993 + 29 0.141741918719966 -0.786830524630943 0.407148426659315 + 29 0.305168950368064 0.034233963403710 -0.992621723423576 + 29 0.043516648449218 0.357714759948532 0.229769532032501 + 29 0.305898892855046 0.497352507736692 -0.309362118701726 + 29 -0.622371353164399 -0.722301913790695 0.018463214856432 + 29 0.216383425787125 0.114427875268950 0.623860351464526 + 29 0.312391472307890 -0.419872639259753 0.429555284923302 + 29 0.498085967568240 0.549859774853389 0.593735004884227 + 29 0.134632027202915 -0.098922648843190 0.305349468493477 + 29 -0.130365352108678 -0.031807169671744 0.321066704475777 + 29 -0.271634200502675 0.374181612368279 0.604752385858848 + 29 0.473640725934197 -0.510944474603665 0.184464551498002 + 29 -0.147102828540615 0.543441281301799 -0.080185196453075 + 29 -0.502317617257583 -0.192865703397913 0.349711633381780 + 29 0.676539616407472 -0.132935397930546 0.156313370704465 + 29 -0.314632001705319 0.219243005418189 -0.502418407756908 + 29 0.129464219657968 -0.487173843365678 0.522340097204098 + 29 -0.749778010990207 0.171439899491892 -0.729005679079354 + 29 -0.967488241009145 -0.209733179673138 0.237258688570202 + 29 0.555657563721976 0.370974505482538 -0.329259048810366 + 29 -0.451900558608668 0.115734616096515 0.142545425761081 + 29 -0.638628010520774 -0.601674072764151 -0.276777627551708 + 29 0.434828448256543 0.818492112050217 0.512693159328733 + 29 0.468294132699369 -0.521040083314731 -0.201962349844706 + 29 0.638702483130212 0.119191374852822 0.223787800436653 + 29 -0.686692046463705 -0.359835783235953 0.038680023458619 + 29 -0.658000719197577 0.553355901108334 -0.616474059091450 + 29 -0.200050476497603 0.373467611358962 0.574440529637540 + 29 0.363823967365356 -0.243688773109284 -0.634947672945167 + 29 -0.051453609149853 0.353999488393079 0.261444605035751 + 29 -0.179146133439201 0.662848235022947 -0.667812004020301 + 29 0.608414254294002 -0.091763275945007 -0.747943612417273 + 29 0.147512443116224 0.236798486498225 0.775957346342416 + 29 -0.230370155001671 0.620269603708441 -0.362378623332541 + 29 -0.191914251110546 0.495024176199042 0.531151908088491 + 29 0.489547036470457 -0.339850361047632 -0.353981878315035 + 29 0.590035246381315 -0.515462975167485 -0.264858808111133 + 29 -0.370532950734320 0.227360550677031 0.565805943188398 + 29 -0.021431894138911 0.578389342567690 0.545452366226893 + Velocity (bohr/fs) + 29 0.000739807929707 -0.000117301275695 -0.002053351542400 + 29 -0.001306669082872 -0.002164540113268 -0.000938320795661 + 29 0.000117050896418 -0.001597309753902 -0.000958977081235 + 29 -0.000562900312256 0.001378705314891 0.000117490456818 + 29 -0.003578075106618 -0.000466135941993 -0.000983477034417 + 29 0.001015959831385 -0.002065383298587 0.001849871351520 + 29 0.000796446123972 -0.000844162973037 0.000692483003282 + 29 -0.001354307875120 -0.002419971475381 -0.000550076673612 + 29 -0.000890079284974 -0.002043328858691 0.002570571997396 + 29 -0.001204077301607 -0.001990219037789 0.001259227316667 + 29 -0.001750308615436 0.000466183884718 0.003597737845204 + 29 0.000528717599416 0.000923381351727 0.002084768963570 + 29 -0.000636552567995 -0.000666434106546 -0.001099429311853 + 29 0.000813940682599 0.001275561465173 0.003362137384315 + 29 0.002495878082291 -0.001840232278161 -0.000258348874716 + 29 0.000199850163765 -0.000138595908296 0.002568070244555 + 29 -0.001194354746193 0.000945481502615 0.000986601804356 + 29 0.000641931164850 0.000625621509340 0.000094937960674 + 29 0.001007304161163 0.000655218416232 0.002557053521001 + 29 0.001445214794471 -0.002118969262083 0.001241555619298 + 29 0.000477044383083 -0.000738074021283 0.002816252396165 + 29 0.001448033677616 -0.001551898104783 0.002848722440823 + 29 0.000362445862066 -0.002370451819406 0.002371457992320 + 29 0.000869246154936 0.002217478196809 -0.001263371788367 + 29 -0.001077233309629 0.000294343984892 0.001511298930055 + 29 -0.000465723770854 0.000060799543676 -0.001866254041622 + 29 -0.000566253072843 0.002925103493785 0.000706048949592 + 29 0.000398465151350 -0.001611053922235 0.001808063752879 + 29 0.002215896358604 0.001608391178488 -0.001039955714025 + 29 0.000635619385700 0.001319562513539 0.000742261495010 + 29 0.001829082237267 0.001220737604876 -0.002519131100237 + 29 0.001821786107431 0.000056139390393 -0.002089722621154 + 29 0.000146398011241 -0.001861331843290 0.001186601692899 + 29 -0.000243173617614 0.000629249928718 0.001298352822840 + 29 -0.000000044812589 -0.001351261767580 -0.001190269389688 + 29 -0.000308362648902 -0.000193827634127 -0.000042152768267 + 29 0.002539849215655 -0.001699034192170 0.001710615059242 + 29 0.000828932681026 0.001115815204074 -0.000288378641704 + 29 -0.000962426663913 -0.000431658156054 0.003624153969680 + 29 -0.001878770776298 -0.000360607074509 0.006786593530007 + 29 -0.001279814185309 0.000375308824794 0.002872193339475 + 29 0.000902571338240 -0.000996276382898 0.000656324757127 + 29 0.000937206260932 -0.000304312135308 0.003288429007093 + 29 -0.000081499366173 0.001260647343304 -0.000510805888256 + 29 -0.000695497883717 -0.001285392120921 0.005035227976693 + 29 0.001786516455232 -0.001807988427093 0.001465401681066 + 29 0.001444105019880 0.000059347285076 0.002469678336774 + 29 0.001545901578622 0.000123648197060 0.002801997209583 + 29 0.000727948855779 -0.000142572627812 -0.001053699521919 + 29 0.001335235743588 -0.001540460769953 -0.002151359152206 + 29 -0.002126565236922 0.001229670870453 0.000003238447492 + 29 -0.000286957939988 -0.000373990377594 -0.001927667771504 + 29 0.001079939274565 0.000691176808238 -0.000745594977320 + 29 -0.001493599729342 0.002757550891364 0.000135234011887 + 29 0.000274723302658 0.000884053079815 -0.000468881354251 + 29 0.002586103567499 0.000985471262189 -0.001898131238272 + 29 0.001636247446951 0.002580938678232 -0.001053188021478 + 29 0.001137657147044 0.000189453901958 0.002992817781120 + 29 -0.000882164403944 -0.001025932237421 0.002323348292490 + 29 0.000651775744799 0.000179732228382 0.000212051564095 + 29 0.001143002750599 0.002005146054599 -0.000561087033076 + 29 -0.000716917707669 -0.000788555115575 -0.002587462274700 + 29 -0.000980105964067 -0.000329878553194 0.000419172940543 + 29 0.001781432109859 0.000964463306688 0.001491754406033 + 29 -0.000442401792270 -0.000113948641555 0.000967390323831 + 29 -0.001574847783145 0.002200459363147 0.000243580042270 + 29 -0.000676764644327 -0.000869019709817 -0.000955122247024 + 29 0.001575097754717 -0.001110428966809 0.001224955809984 + 29 -0.001092446582981 0.000290699385791 0.000151744892715 + 29 -0.002716838221182 -0.000419452669496 0.000067706271367 + 29 0.001322243305747 0.000479386048858 0.000590599983654 + 29 -0.001129391096979 -0.003540459947287 -0.001890303497535 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661589559E+03 -0.1678735246E+04 0.1899756470E+02 + 29 0.1662319101E+03 -0.1678732292E+04 0.1899914649E+02 + 29 0.1661785608E+03 -0.1678611658E+04 0.1899960459E+02 + 29 0.1661977335E+03 -0.1678357554E+04 0.1900210519E+02 + 29 0.1662207457E+03 -0.1678461690E+04 0.1900054193E+02 + 29 0.1662472227E+03 -0.1678184898E+04 0.1900362261E+02 + 29 0.1661684755E+03 -0.1678647056E+04 0.1900229864E+02 + 29 0.1661788658E+03 -0.1678987033E+04 0.1899354687E+02 + 29 0.1662592100E+03 -0.1678580200E+04 0.1899947149E+02 + 29 0.1661838766E+03 -0.1679091294E+04 0.1899459605E+02 + 29 0.1662072286E+03 -0.1678297213E+04 0.1900208257E+02 + 29 0.1662540584E+03 -0.1678519812E+04 0.1900122140E+02 + 29 0.1661740932E+03 -0.1678369873E+04 0.1900040144E+02 + 29 0.1662543984E+03 -0.1678228159E+04 0.1900285230E+02 + 29 0.1662440501E+03 -0.1678744350E+04 0.1899734420E+02 + 29 0.1662360992E+03 -0.1678353502E+04 0.1900228124E+02 + 29 0.1662448560E+03 -0.1678475122E+04 0.1900077477E+02 + 29 0.1661352443E+03 -0.1678652106E+04 0.1900213698E+02 + 29 0.1661872550E+03 -0.1678719413E+04 0.1899708867E+02 + 29 0.1662183957E+03 -0.1678561374E+04 0.1899708700E+02 + 29 0.1662018376E+03 -0.1678453030E+04 0.1899923790E+02 + 29 0.1662322271E+03 -0.1678832699E+04 0.1899648474E+02 + 29 0.1661990354E+03 -0.1678802826E+04 0.1899908146E+02 + 29 0.1661996258E+03 -0.1678513370E+04 0.1900035008E+02 + 29 0.1661733177E+03 -0.1679088740E+04 0.1899294092E+02 + 29 0.1662660037E+03 -0.1678115625E+04 0.1900429358E+02 + 29 0.1662360138E+03 -0.1678217862E+04 0.1900002974E+02 + 29 0.1662633232E+03 -0.1678603421E+04 0.1899860516E+02 + 29 0.1662684190E+03 -0.1678016726E+04 0.1900625609E+02 + 29 0.1661615680E+03 -0.1678654563E+04 0.1899629102E+02 + 29 0.1662689281E+03 -0.1678263978E+04 0.1900165127E+02 + 29 0.1661552977E+03 -0.1678518384E+04 0.1900083017E+02 + 29 0.1661585820E+03 -0.1678541731E+04 0.1900097191E+02 + 29 0.1662908328E+03 -0.1678171732E+04 0.1900650888E+02 + 29 0.1662330291E+03 -0.1678493980E+04 0.1899753326E+02 + 29 0.1661776445E+03 -0.1678595165E+04 0.1899720715E+02 + 29 0.1662786803E+03 -0.1678543150E+04 0.1899796324E+02 + 29 0.1662825504E+03 -0.1678431201E+04 0.1900171984E+02 + 29 0.1661928127E+03 -0.1678475881E+04 0.1899717382E+02 + 29 0.1661944018E+03 -0.1678490157E+04 0.1900035493E+02 + 29 0.1661925405E+03 -0.1678502446E+04 0.1900268812E+02 + 29 0.1661950975E+03 -0.1678498854E+04 0.1899863277E+02 + 29 0.1661902410E+03 -0.1678486006E+04 0.1899818734E+02 + 29 0.1662495778E+03 -0.1678302033E+04 0.1900194781E+02 + 29 0.1661932946E+03 -0.1678673012E+04 0.1899797172E+02 + 29 0.1662204321E+03 -0.1678434414E+04 0.1900062193E+02 + 29 0.1661968780E+03 -0.1678403087E+04 0.1900115924E+02 + 29 0.1661530605E+03 -0.1678898496E+04 0.1899566947E+02 + 29 0.1662492172E+03 -0.1678014029E+04 0.1900293047E+02 + 29 0.1662348517E+03 -0.1678433520E+04 0.1899935614E+02 + 29 0.1663071178E+03 -0.1678332638E+04 0.1899969032E+02 + 29 0.1662922923E+03 -0.1678066016E+04 0.1900360154E+02 + 29 0.1662618474E+03 -0.1678271799E+04 0.1899989171E+02 + 29 0.1661833984E+03 -0.1678427069E+04 0.1900029164E+02 + 29 0.1661802517E+03 -0.1678424972E+04 0.1900021492E+02 + 29 0.1662518857E+03 -0.1678113968E+04 0.1900309334E+02 + 29 0.1662406468E+03 -0.1678209683E+04 0.1900110122E+02 + 29 0.1661574728E+03 -0.1678506160E+04 0.1899924122E+02 + 29 0.1661998242E+03 -0.1678707101E+04 0.1899825906E+02 + 29 0.1661771004E+03 -0.1678406642E+04 0.1900209094E+02 + 29 0.1662059605E+03 -0.1678425859E+04 0.1899946107E+02 + 29 0.1661862889E+03 -0.1678637260E+04 0.1899689726E+02 + 29 0.1662220110E+03 -0.1678222888E+04 0.1900480227E+02 + 29 0.1662154913E+03 -0.1678655053E+04 0.1899733940E+02 + 29 0.1662405970E+03 -0.1678364752E+04 0.1900055751E+02 + 29 0.1662243052E+03 -0.1678460288E+04 0.1899820393E+02 + 29 0.1662347462E+03 -0.1678001793E+04 0.1900518355E+02 + 29 0.1662071838E+03 -0.1678342713E+04 0.1899949430E+02 + 29 0.1661808428E+03 -0.1678562446E+04 0.1899865108E+02 + 29 0.1662369559E+03 -0.1678086371E+04 0.1900419752E+02 + 29 0.1662405074E+03 -0.1678589401E+04 0.1899826333E+02 + 29 0.1661861764E+03 -0.1678451724E+04 0.1899902124E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5900000000E+02, Etot,Ep,Ek (eV) = -0.3576779180E+06 -0.3576783676E+06 0.4496774033E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5900000000E+02 0.48318E+02 0.30000E+03 0.31181E+03 0.10000E+03 0.18397E+05 + TOTAL MOMENTUM + 0.72331E+00 -0.67246E+00 0.30545E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2866337794E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725059E+03 -0.186996E+01 0.295858E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.186997E+01 0.725378E+03 -0.336982E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.295874E+00 -0.337007E+00 0.726289E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619271083E-02 0.1191334676E-04 -0.1884933102E-05 + 0.1191334676E-04 -0.4621308516E-02 0.2146956159E-05 + -0.1884933102E-05 0.2146956159E-05 -0.4627109294E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998305596071534 0.998612971156547 0.999249193187379 1 1 1 + 29 0.156222883495573 0.172626470081284 0.986157872379683 1 1 1 + 29 0.158734535680200 0.987720823957819 0.243198747649009 1 1 1 + 29 0.007607633836432 0.167148752959464 0.261552128847622 1 1 1 + 29 0.980482171793941 0.998952719599116 0.481637951961040 1 1 1 + 29 0.164080505377043 0.155861524704886 0.501305410563206 1 1 1 + 29 0.174644100542873 0.992038105495090 0.737798959549421 1 1 1 + 29 0.002966269587906 0.161609276497161 0.733448760955672 1 1 1 + 29 0.996102734443536 0.317114767428903 0.015977047583493 1 1 1 + 29 0.151388651110894 0.485243573964542 0.020564216260171 1 1 1 + 29 0.169619939566704 0.335288553281840 0.282716510553339 1 1 1 + 29 0.005777648055562 0.510362705306809 0.262822420948208 1 1 1 + 29 0.000402843295773 0.333387272096006 0.504551674572740 1 1 1 + 29 0.162634131555088 0.499656182713925 0.527650247910999 1 1 1 + 29 0.186443962817852 0.332445909042699 0.738941582659356 1 1 1 + 29 0.990741491026003 0.489406210230672 0.761962390564104 1 1 1 + 29 0.994573429953041 0.678856712199275 0.995192667113673 1 1 1 + 29 0.162684385051617 0.827930240116547 0.995761102214691 1 1 1 + 29 0.174441183279040 0.667786182748408 0.275136389456252 1 1 1 + 29 0.997315696501167 0.825288848034438 0.264848479982283 1 1 1 + 29 0.997950564391785 0.659877475850809 0.519886805088881 1 1 1 + 29 0.180914786714288 0.830125834328405 0.504495794908031 1 1 1 + 29 0.155385776219522 0.654281030556929 0.769242746137442 1 1 1 + 29 0.999172857181228 0.849031866762617 0.728159077689372 1 1 1 + 29 0.335871185726339 0.011715741050431 0.015699717623998 1 1 1 + 29 0.506569951742231 0.159265656011637 0.972878596066689 1 1 1 + 29 0.506370390950506 0.999799023752045 0.239367421870182 1 1 1 + 29 0.325445554755771 0.164596768790688 0.270977750091560 1 1 1 + 29 0.343951025523493 0.008816217540085 0.494954140791568 1 1 1 + 29 0.511186153851086 0.175460962789675 0.493942280354055 1 1 1 + 29 0.513619298014641 0.994867081972814 0.722566617404352 1 1 1 + 29 0.342886178313466 0.157343811005543 0.744811113981122 1 1 1 + 29 0.327621257078114 0.316858228925555 0.018514881232946 1 1 1 + 29 0.501409237689034 0.493825450533695 0.016047426163760 1 1 1 + 29 0.505565164642050 0.328719114370733 0.224995119152698 1 1 1 + 29 0.331610851430609 0.502845471990641 0.258480477880840 1 1 1 + 29 0.346036623675875 0.337505675934799 0.498839036112501 1 1 1 + 29 0.493773297509602 0.491237230628220 0.507106792591351 1 1 1 + 29 0.502938468551396 0.337685965120647 0.772913013999594 1 1 1 + 29 0.334804626782612 0.494654889899797 0.790880252228815 1 1 1 + 29 0.338679893966379 0.676100456123524 0.027829043548616 1 1 1 + 29 0.506873796002320 0.830054939066598 0.016617999842431 1 1 1 + 29 0.497200297230970 0.667214146723686 0.271623953418767 1 1 1 + 29 0.333692418553075 0.842390626781279 0.263976641390323 1 1 1 + 29 0.338880915023630 0.654589355129329 0.529808826220585 1 1 1 + 29 0.500149508910790 0.836210963559936 0.500158984804268 1 1 1 + 29 0.495160897877118 0.660408012759913 0.772280553005772 1 1 1 + 29 0.348191201164064 0.834082175696496 0.766159689755450 1 1 1 + 29 0.661370601030989 0.002374668882243 0.980930703964453 1 1 1 + 29 0.837513385431094 0.157514588025138 0.002220197627863 1 1 1 + 29 0.819714715386855 0.008133697245913 0.233484579714707 1 1 1 + 29 0.652971814756186 0.164769953033230 0.240584879179360 1 1 1 + 29 0.676723949489601 0.007889778444367 0.489745970045554 1 1 1 + 29 0.824868864333914 0.175155529838101 0.502674262964657 1 1 1 + 29 0.822674490999586 0.992420583125345 0.741290423397049 1 1 1 + 29 0.677305903093216 0.180627967298506 0.755213680794438 1 1 1 + 29 0.679402833259047 0.332521046691411 0.995977420582684 1 1 1 + 29 0.847356752234272 0.499489128694486 0.020164859886798 1 1 1 + 29 0.819098576385257 0.323297663210577 0.253863747717290 1 1 1 + 29 0.659810963275790 0.507254746003639 0.238131570102122 1 1 1 + 29 0.662420792686167 0.346235500820719 0.513556596063980 1 1 1 + 29 0.836806614943530 0.495630722955321 0.478685056683599 1 1 1 + 29 0.835010138027615 0.340619888024298 0.756935622467799 1 1 1 + 29 0.668288975395666 0.511333712619910 0.740433648715538 1 1 1 + 29 0.674938416948593 0.665054448310751 0.989443742644887 1 1 1 + 29 0.831143875128937 0.842454815533028 0.016428260036172 1 1 1 + 29 0.828406422005380 0.673863196206238 0.240722062546937 1 1 1 + 29 0.664414441249725 0.838592825649243 0.266139752646466 1 1 1 + 29 0.673112916659998 0.660714170684578 0.494737414035070 1 1 1 + 29 0.834987185461034 0.821975789672931 0.496995333895979 1 1 1 + 29 0.832914537260974 0.673147454443444 0.764411222971112 1 1 1 + 29 0.664417662209038 0.831965590339692 0.755312306477126 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001694403928466 -0.001387028843453 -0.000750806812621 1 1 1 + 29 0.156222883495573 0.172626470081284 -0.013842127620318 1 1 1 + 29 0.158734535680199 -0.012279176042182 0.243198747649010 1 1 1 + 29 0.007607633836432 0.167148752959464 0.261552128847622 1 1 1 + 29 -0.019517828206061 -0.001047280400884 0.481637951961040 1 1 1 + 29 0.164080505377042 0.155861524704886 0.501305410563206 1 1 1 + 29 0.174644100542872 -0.007961894504910 0.737798959549422 1 1 1 + 29 0.002966269587906 0.161609276497161 0.733448760955673 1 1 1 + 29 -0.003897265556464 0.317114767428903 0.015977047583494 1 1 1 + 29 0.151388651110894 0.485243573964542 0.020564216260171 1 1 1 + 29 0.169619939566704 0.335288553281840 0.282716510553339 1 1 1 + 29 0.005777648055562 0.510362705306810 0.262822420948208 1 1 1 + 29 0.000402843295773 0.333387272096006 0.504551674572740 1 1 1 + 29 0.162634131555088 0.499656182713925 0.527650247910999 1 1 1 + 29 0.186443962817852 0.332445909042700 0.738941582659356 1 1 1 + 29 -0.009258508973996 0.489406210230672 0.761962390564104 1 1 1 + 29 -0.005426570046958 0.678856712199274 -0.004807332886327 1 1 1 + 29 0.162684385051618 0.827930240116547 -0.004238897785310 1 1 1 + 29 0.174441183279039 0.667786182748408 0.275136389456252 1 1 1 + 29 -0.002684303498834 0.825288848034438 0.264848479982282 1 1 1 + 29 -0.002049435608214 0.659877475850811 0.519886805088880 1 1 1 + 29 0.180914786714288 0.830125834328405 0.504495794908030 1 1 1 + 29 0.155385776219521 0.654281030556928 0.769242746137442 1 1 1 + 29 -0.000827142818773 0.849031866762617 0.728159077689373 1 1 1 + 29 0.335871185726338 0.011715741050430 0.015699717623998 1 1 1 + 29 0.506569951742231 0.159265656011636 -0.027121403933310 1 1 1 + 29 0.506370390950506 -0.000200976247956 0.239367421870183 1 1 1 + 29 0.325445554755770 0.164596768790687 0.270977750091561 1 1 1 + 29 0.343951025523493 0.008816217540086 0.494954140791568 1 1 1 + 29 0.511186153851085 0.175460962789674 0.493942280354056 1 1 1 + 29 0.513619298014641 -0.005132918027186 0.722566617404352 1 1 1 + 29 0.342886178313466 0.157343811005544 0.744811113981123 1 1 1 + 29 0.327621257078113 0.316858228925555 0.018514881232945 1 1 1 + 29 0.501409237689035 0.493825450533695 0.016047426163761 1 1 1 + 29 0.505565164642051 0.328719114370734 0.224995119152698 1 1 1 + 29 0.331610851430609 0.502845471990641 0.258480477880839 1 1 1 + 29 0.346036623675874 0.337505675934798 0.498839036112500 1 1 1 + 29 0.493773297509603 0.491237230628220 0.507106792591351 1 1 1 + 29 0.502938468551396 0.337685965120648 0.772913013999594 1 1 1 + 29 0.334804626782612 0.494654889899796 0.790880252228814 1 1 1 + 29 0.338679893966379 0.676100456123524 0.027829043548616 1 1 1 + 29 0.506873796002320 0.830054939066597 0.016617999842431 1 1 1 + 29 0.497200297230970 0.667214146723685 0.271623953418767 1 1 1 + 29 0.333692418553075 0.842390626781280 0.263976641390323 1 1 1 + 29 0.338880915023630 0.654589355129327 0.529808826220586 1 1 1 + 29 0.500149508910790 0.836210963559936 0.500158984804268 1 1 1 + 29 0.495160897877118 0.660408012759914 0.772280553005771 1 1 1 + 29 0.348191201164063 0.834082175696496 0.766159689755449 1 1 1 + 29 0.661370601030987 0.002374668882243 -0.019069296035546 1 1 1 + 29 0.837513385431094 0.157514588025137 0.002220197627863 1 1 1 + 29 0.819714715386856 0.008133697245913 0.233484579714707 1 1 1 + 29 0.652971814756186 0.164769953033230 0.240584879179360 1 1 1 + 29 0.676723949489602 0.007889778444367 0.489745970045554 1 1 1 + 29 0.824868864333915 0.175155529838101 0.502674262964657 1 1 1 + 29 0.822674490999586 -0.007579416874654 0.741290423397049 1 1 1 + 29 0.677305903093217 0.180627967298506 0.755213680794436 1 1 1 + 29 0.679402833259047 0.332521046691411 -0.004022579417316 1 1 1 + 29 0.847356752234273 0.499489128694486 0.020164859886798 1 1 1 + 29 0.819098576385258 0.323297663210577 0.253863747717290 1 1 1 + 29 0.659810963275790 0.507254746003639 0.238131570102122 1 1 1 + 29 0.662420792686167 0.346235500820720 0.513556596063980 1 1 1 + 29 0.836806614943530 0.495630722955320 0.478685056683600 1 1 1 + 29 0.835010138027616 0.340619888024299 0.756935622467800 1 1 1 + 29 0.668288975395666 0.511333712619910 0.740433648715537 1 1 1 + 29 0.674938416948593 0.665054448310752 -0.010556257355112 1 1 1 + 29 0.831143875128937 0.842454815533027 0.016428260036172 1 1 1 + 29 0.828406422005380 0.673863196206237 0.240722062546937 1 1 1 + 29 0.664414441249725 0.838592825649243 0.266139752646466 1 1 1 + 29 0.673112916659999 0.660714170684578 0.494737414035070 1 1 1 + 29 0.834987185461034 0.821975789672931 0.496995333895978 1 1 1 + 29 0.832914537260974 0.673147454443444 0.764411222971112 1 1 1 + 29 0.664417662209037 0.831965590339691 0.755312306477126 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.219280949765508 0.054399951678855 0.154362572602044 + 29 -0.691969651678483 0.898138436535395 -0.339983284756438 + 29 -0.254648982811555 -0.639502788455922 -0.400686179013926 + 29 0.619512335237984 0.197637005506822 0.304822022775136 + 29 -0.547387508481347 -0.282943271233123 -0.239516384050180 + 29 -0.164842489219389 -0.124902309378752 -0.284445596503133 + 29 0.052997724990227 -0.414978831555495 -0.700612850168490 + 29 0.552883241501393 0.063784824441979 -0.502186949538327 + 29 0.178270865869797 -0.901373559478424 0.336459637260113 + 29 -0.734617848348214 -0.412566072068067 0.565762748751325 + 29 0.144067135039079 0.020741663375589 0.699533441337834 + 29 0.079998780308875 0.348936382091987 0.041056877922675 + 29 0.179563543675754 0.056895394779157 -0.013693723521795 + 29 -0.500535225636984 -0.102766230964237 0.617363789181509 + 29 0.949006163902063 0.535180425278152 -0.466317009512974 + 29 -0.559726419307767 -0.467648021407289 0.061299191524760 + 29 -0.145578243565537 0.481733709136348 -0.424781455015810 + 29 -0.323147733838693 -0.368005885943267 -0.102617640443406 + 29 0.295321919248873 0.040648197487451 0.485119942950861 + 29 -0.453803235202507 -0.073202574333937 0.396896708593533 + 29 -0.084705041322505 -0.392241804130381 0.224420870482209 + 29 0.456955601977172 -0.024244217440147 -0.520246597872222 + 29 -0.806704310150604 -0.463013640398975 0.054227656290579 + 29 -0.218775396138383 0.877539503954202 -0.808011961453567 + 29 0.405455693654637 0.603092054810979 0.543031508979572 + 29 0.318893060607103 -0.341670311350526 -0.804741883546077 + 29 0.411715946953927 -0.288584781328161 -0.604643861390829 + 29 -0.467178812352084 -0.139738983608313 0.728766371769025 + 29 0.303765086611974 0.737673532339405 -0.199967250781113 + 29 0.336830056099266 0.160533815035134 -0.488314642884725 + 29 0.412949022215319 -0.722318789178149 -0.772939724879199 + 29 0.387137557562467 -0.513499859240159 0.018187548492978 + 29 -0.092692619386044 -0.492183662143339 0.354598484218348 + 29 0.138155621412757 -0.786924831795870 0.402254585047564 + 29 0.301847012877809 0.030622605495313 -0.992223985213273 + 29 0.043699982983860 0.359809513726989 0.221841443299941 + 29 0.309584390791648 0.486780776246360 -0.301856611266371 + 29 -0.619400504849010 -0.714015476152142 0.010398046753645 + 29 0.210050822050397 0.105351265457456 0.638441348896079 + 29 0.304353051522400 -0.421384316238455 0.438640817584532 + 29 0.490215944084031 0.549014776671786 0.597908865761481 + 29 0.132917761784288 -0.103982101643963 0.295764164104442 + 29 -0.119355563319806 -0.032902038409582 0.330840787483954 + 29 -0.276870455935624 0.375949273112456 0.596129710254873 + 29 0.467671635163567 -0.509371810741678 0.191142001399157 + 29 -0.136076378576312 0.537223048749824 -0.074053168100607 + 29 -0.492836235959684 -0.186428621668194 0.353445130570856 + 29 0.675675986534235 -0.135113925149009 0.159933720395771 + 29 -0.305071205197171 0.219308015156804 -0.498254784304757 + 29 0.134758139310651 -0.492770119445025 0.516469802922923 + 29 -0.757275947048988 0.170959593293466 -0.724673848021043 + 29 -0.966429039973588 -0.215097597043278 0.236998868909925 + 29 0.557600591144758 0.369878430548187 -0.329723720897681 + 29 -0.458370207467626 0.126449709171182 0.144892740665278 + 29 -0.632206843887685 -0.593345801317956 -0.276387582878763 + 29 0.448818801858375 0.818428243110541 0.500861731286098 + 29 0.470612556888583 -0.511177669814068 -0.207104656795313 + 29 0.636901230630074 0.124948415971264 0.230407952080439 + 29 -0.686948431304471 -0.358779466370289 0.054054927817430 + 29 -0.652063013358720 0.555557355736016 -0.615490784294565 + 29 -0.187553366993826 0.374916701747534 0.566947859539867 + 29 0.358900733438579 -0.251284301561188 -0.644870860263355 + 29 -0.064358706634116 0.344428793811619 0.261667839731566 + 29 -0.175451987791269 0.666297006756426 -0.662624687475500 + 29 0.601723073258281 -0.091567961297067 -0.746862663872034 + 29 0.142076954323282 0.243796930098812 0.773853937258748 + 29 -0.233142221723855 0.610763023180437 -0.368644231574389 + 29 -0.179226355528233 0.486850002211805 0.535568172071911 + 29 0.483496305505308 -0.332730747871645 -0.357844283416974 + 29 0.576394380012333 -0.512396170141871 -0.266596438870574 + 29 -0.365713899856220 0.226796835031640 0.562764603190242 + 29 -0.027293824112681 0.562709860938374 0.534547997525653 + Velocity (bohr/fs) + 29 0.000773811672149 -0.000127612153964 -0.002019569856679 + 29 -0.001062414581669 -0.002335381872624 -0.000806808318662 + 29 0.000185453029454 -0.001356958315316 -0.000810856735007 + 29 -0.000716494597638 0.001272229150365 0.000026313212118 + 29 -0.003287907690415 -0.000369135703282 -0.000877473012231 + 29 0.001024604218252 -0.001951296017764 0.001860171920595 + 29 0.000750280572506 -0.000695442351086 0.000863349450089 + 29 -0.001458310510642 -0.002346126591302 -0.000387181831071 + 29 -0.000906340742122 -0.001712346350526 0.002378652369759 + 29 -0.000951092396440 -0.001797671707909 0.001051265154378 + 29 -0.001726118773370 0.000442944475772 0.003263543117122 + 29 0.000485375224432 0.000789573948596 0.001993566009418 + 29 -0.000662945356360 -0.000657667229838 -0.001055488129492 + 29 0.000924115480969 0.001257220060560 0.003060337497741 + 29 0.002134339450253 -0.001920738588784 -0.000117190984118 + 29 0.000350583921286 -0.000000630238774 0.002453292821016 + 29 -0.001108329906966 0.000773360423565 0.001068808799246 + 29 0.000708794139671 0.000706042307142 0.000120420573314 + 29 0.000885661848130 0.000619214815308 0.002322664494564 + 29 0.001518649734149 -0.002017483894368 0.001081767027787 + 29 0.000483174202156 -0.000599782476604 0.002645572692887 + 29 0.001263464940854 -0.001486482471058 0.002886844626220 + 29 0.000575909301556 -0.002150387225627 0.002264613765439 + 29 0.000898325316531 0.001886573127303 -0.000987559405535 + 29 -0.001150690237071 0.000112745019359 0.001301691681393 + 29 -0.000538723181022 0.000155668097913 -0.001568814039251 + 29 -0.000661578716183 0.002896618038875 0.000850069512419 + 29 0.000515467780634 -0.001511777688863 0.001534648755766 + 29 0.002046357288856 0.001341461671862 -0.000944943193680 + 29 0.000515094614075 0.001223786702468 0.000852021731016 + 29 0.001642599118966 0.001377964017980 -0.002205858885396 + 29 0.001643728459870 0.000199214286958 -0.002016260937392 + 29 0.000168128524638 -0.001650883465203 0.001040600550569 + 29 -0.000273254928528 0.000826627287458 0.001134770678232 + 29 -0.000085461603504 -0.001308679643321 -0.000865416482919 + 29 -0.000308835565168 -0.000287379536164 -0.000104089826380 + 29 0.002356046933931 -0.001772503317515 0.001731164963714 + 29 0.000971952500254 0.001275233103181 -0.000281404592237 + 29 -0.000985604816467 -0.000446066955996 0.003307839203759 + 29 -0.001893663458112 -0.000228427147128 0.006404719902165 + 29 -0.001369912182746 0.000206314689542 0.002594596687172 + 29 0.000830383429905 -0.000929599435635 0.000546621277585 + 29 0.000936482648321 -0.000283561243579 0.003070855297298 + 29 -0.000001195764657 0.001106848769519 -0.000660245492663 + 29 -0.000801343570717 -0.001092626498114 0.004789690322880 + 29 0.001758000545485 -0.001890871931594 0.001431029462571 + 29 0.001528880305697 0.000110450055562 0.002276223980677 + 29 0.001296462610042 0.000156636114579 0.002650271457692 + 29 0.000787296316671 -0.000198829144830 -0.000872564217451 + 29 0.001246959322727 -0.001343615590965 -0.002215213207135 + 29 -0.001833117390929 0.001134433108851 0.000207674435700 + 29 -0.000003838583955 -0.000299897268489 -0.001920638732108 + 29 0.000881957043788 0.000560475712156 -0.000624332128780 + 29 -0.001308352101779 0.002617947981372 0.000089611090495 + 29 0.000443040728137 0.001018384730818 -0.000373098001057 + 29 0.002362795584607 0.000717414962048 -0.001968121698924 + 29 0.001441511516957 0.002627426399414 -0.000955322352205 + 29 0.000914621171443 0.000147849042850 0.002814377951028 + 29 -0.000655109747256 -0.000885550333001 0.002221391312387 + 29 0.000811184763200 0.000016809577921 0.000377297507464 + 29 0.001153806643746 0.001823103566377 -0.000700230653840 + 29 -0.000791184349020 -0.000688727547244 -0.002308353584737 + 29 -0.000926303344717 -0.000415537039082 0.000329520762928 + 29 0.001763160740221 0.000740520634958 0.001621886865345 + 29 -0.000595761396596 -0.000083790039418 0.001140718470265 + 29 -0.001555333820178 0.002048625740805 0.000016171527793 + 29 -0.000585642064562 -0.001008994310200 -0.000815704042218 + 29 0.001567050007389 -0.001206104316415 0.001027973017718 + 29 -0.001187567399501 0.000374219957665 0.000246105341639 + 29 -0.002777011604497 -0.000258762480889 0.000139901058260 + 29 0.001375248806382 0.000397132966889 0.000409188531657 + 29 -0.001079316131670 -0.003565551380301 -0.001969943623431 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459054E+06 + 29 0.1661597732E+03 -0.1678738712E+04 0.1899759354E+02 + 29 0.1662317736E+03 -0.1678737463E+04 0.1899913215E+02 + 29 0.1661786726E+03 -0.1678611267E+04 0.1899957390E+02 + 29 0.1661977438E+03 -0.1678359247E+04 0.1900213216E+02 + 29 0.1662207763E+03 -0.1678466473E+04 0.1900056667E+02 + 29 0.1662464867E+03 -0.1678183173E+04 0.1900360086E+02 + 29 0.1661690676E+03 -0.1678644667E+04 0.1900233476E+02 + 29 0.1661789362E+03 -0.1678982654E+04 0.1899347313E+02 + 29 0.1662599921E+03 -0.1678580175E+04 0.1899946709E+02 + 29 0.1661843874E+03 -0.1679089736E+04 0.1899460871E+02 + 29 0.1662066945E+03 -0.1678299057E+04 0.1900206381E+02 + 29 0.1662547432E+03 -0.1678516137E+04 0.1900120760E+02 + 29 0.1661740365E+03 -0.1678373185E+04 0.1900040733E+02 + 29 0.1662550981E+03 -0.1678231652E+04 0.1900289315E+02 + 29 0.1662446146E+03 -0.1678751251E+04 0.1899733417E+02 + 29 0.1662350655E+03 -0.1678354434E+04 0.1900224617E+02 + 29 0.1662449079E+03 -0.1678477964E+04 0.1900078121E+02 + 29 0.1661355330E+03 -0.1678647845E+04 0.1900213514E+02 + 29 0.1661879194E+03 -0.1678717194E+04 0.1899707538E+02 + 29 0.1662175935E+03 -0.1678563400E+04 0.1899701962E+02 + 29 0.1662019687E+03 -0.1678461140E+04 0.1899928827E+02 + 29 0.1662323660E+03 -0.1678836073E+04 0.1899646568E+02 + 29 0.1661998874E+03 -0.1678789953E+04 0.1899907506E+02 + 29 0.1662002896E+03 -0.1678513043E+04 0.1900030430E+02 + 29 0.1661738149E+03 -0.1679091835E+04 0.1899296885E+02 + 29 0.1662662003E+03 -0.1678117550E+04 0.1900432616E+02 + 29 0.1662350546E+03 -0.1678228232E+04 0.1900004161E+02 + 29 0.1662646565E+03 -0.1678602785E+04 0.1899863366E+02 + 29 0.1662700598E+03 -0.1678014649E+04 0.1900629760E+02 + 29 0.1661620245E+03 -0.1678648158E+04 0.1899626930E+02 + 29 0.1662687670E+03 -0.1678263546E+04 0.1900164821E+02 + 29 0.1661560035E+03 -0.1678503774E+04 0.1900080440E+02 + 29 0.1661586665E+03 -0.1678543220E+04 0.1900099173E+02 + 29 0.1662916543E+03 -0.1678170274E+04 0.1900655507E+02 + 29 0.1662330750E+03 -0.1678492528E+04 0.1899746760E+02 + 29 0.1661771258E+03 -0.1678599945E+04 0.1899718125E+02 + 29 0.1662784298E+03 -0.1678549718E+04 0.1899799728E+02 + 29 0.1662814395E+03 -0.1678434026E+04 0.1900166910E+02 + 29 0.1661929997E+03 -0.1678478189E+04 0.1899712136E+02 + 29 0.1661949109E+03 -0.1678477107E+04 0.1900026227E+02 + 29 0.1661927977E+03 -0.1678504889E+04 0.1900273675E+02 + 29 0.1661944538E+03 -0.1678501946E+04 0.1899860159E+02 + 29 0.1661905384E+03 -0.1678487920E+04 0.1899820183E+02 + 29 0.1662493652E+03 -0.1678305996E+04 0.1900195147E+02 + 29 0.1661934874E+03 -0.1678680300E+04 0.1899798421E+02 + 29 0.1662202387E+03 -0.1678436745E+04 0.1900062108E+02 + 29 0.1661974235E+03 -0.1678404679E+04 0.1900120256E+02 + 29 0.1661529817E+03 -0.1678891409E+04 0.1899557265E+02 + 29 0.1662481679E+03 -0.1678022037E+04 0.1900299609E+02 + 29 0.1662350765E+03 -0.1678428544E+04 0.1899933512E+02 + 29 0.1663081773E+03 -0.1678331330E+04 0.1899972297E+02 + 29 0.1662926502E+03 -0.1678068280E+04 0.1900364360E+02 + 29 0.1662627555E+03 -0.1678275345E+04 0.1899991281E+02 + 29 0.1661855822E+03 -0.1678418320E+04 0.1900032335E+02 + 29 0.1661802533E+03 -0.1678421446E+04 0.1900020770E+02 + 29 0.1662521317E+03 -0.1678110193E+04 0.1900308100E+02 + 29 0.1662399328E+03 -0.1678215734E+04 0.1900111486E+02 + 29 0.1661580774E+03 -0.1678504007E+04 0.1899924538E+02 + 29 0.1662010254E+03 -0.1678701267E+04 0.1899826077E+02 + 29 0.1661776152E+03 -0.1678404378E+04 0.1900211534E+02 + 29 0.1662061236E+03 -0.1678426400E+04 0.1899946960E+02 + 29 0.1661870923E+03 -0.1678634663E+04 0.1899685727E+02 + 29 0.1662225551E+03 -0.1678222574E+04 0.1900484825E+02 + 29 0.1662150552E+03 -0.1678659402E+04 0.1899732062E+02 + 29 0.1662410689E+03 -0.1678362547E+04 0.1900057392E+02 + 29 0.1662238752E+03 -0.1678465019E+04 0.1899817134E+02 + 29 0.1662351513E+03 -0.1678002204E+04 0.1900522597E+02 + 29 0.1662072402E+03 -0.1678336341E+04 0.1899947135E+02 + 29 0.1661815510E+03 -0.1678555641E+04 0.1899870042E+02 + 29 0.1662363182E+03 -0.1678084743E+04 0.1900419983E+02 + 29 0.1662404462E+03 -0.1678590095E+04 0.1899825888E+02 + 29 0.1661853887E+03 -0.1678452915E+04 0.1899901945E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6000000000E+02, Etot,Ep,Ek (eV) = -0.3576779433E+06 -0.3576783601E+06 0.4167831234E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6000000000E+02 0.44783E+02 0.30000E+03 0.30736E+03 0.10000E+03 0.18442E+05 + TOTAL MOMENTUM + 0.70345E+00 -0.65362E+00 0.29681E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1816800174E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725000E+03 -0.185871E+01 0.293773E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.185872E+01 0.725330E+03 -0.335692E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.293756E+00 -0.335686E+00 0.726239E+03 + Pressure Internal(Hartree/bohr^3) + -0.4618900110E-02 0.1184167209E-04 -0.1871543657E-05 + 0.1184167209E-04 -0.4621003773E-02 0.2138638598E-05 + -0.1871543657E-05 0.2138638598E-05 -0.4626792811E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998344280763841 0.998606464074004 0.999102129432858 1 1 1 + 29 0.156176710321613 0.172508067166198 0.986103331312543 1 1 1 + 29 0.158745219193944 0.987660142473895 0.243144551323289 1 1 1 + 29 0.007568904182648 0.167208454239951 0.261550828666089 1 1 1 + 29 0.980328137655725 0.998936973866327 0.481577268637308 1 1 1 + 29 0.164130850722966 0.155768711715763 0.501442358331091 1 1 1 + 29 0.174679752734901 0.992007615777633 0.737868480358621 1 1 1 + 29 0.002892389406168 0.161496188289104 0.733426140867423 1 1 1 + 29 0.996057973336321 0.317038853008964 0.016144826892922 1 1 1 + 29 0.151348120780865 0.485160147037464 0.020633995988044 1 1 1 + 29 0.169536058213198 0.335309675031694 0.282944212242441 1 1 1 + 29 0.005800392897579 0.510398175994355 0.262965563524634 1 1 1 + 29 0.000369759079359 0.333355298516288 0.504475803806852 1 1 1 + 29 0.162681998094785 0.499717262637663 0.527864176426645 1 1 1 + 29 0.186539805150248 0.332349950426489 0.738938030816969 1 1 1 + 29 0.990762234746255 0.489409447963510 0.762138429632446 1 1 1 + 29 0.994521234025687 0.678890476434490 0.995274093401433 1 1 1 + 29 0.162720673951579 0.827966710370490 0.995770850342405 1 1 1 + 29 0.174481642014283 0.667815628498143 0.275298578332737 1 1 1 + 29 0.997391781310496 0.825192495940979 0.264922226489190 1 1 1 + 29 0.997974354532191 0.659851420075424 0.520074981921828 1 1 1 + 29 0.180972255050838 0.830054634601664 0.504709153465941 1 1 1 + 29 0.155419064202215 0.654181021551139 0.769405271013901 1 1 1 + 29 0.999217516502516 0.849116312732252 0.728096425240656 1 1 1 + 29 0.335813105285721 0.011716939681466 0.015787770881795 1 1 1 + 29 0.506541858038847 0.159275517605807 0.972774048454688 1 1 1 + 29 0.506335750034832 0.999940113146504 0.239434980315053 1 1 1 + 29 0.325473568160739 0.164525161681465 0.271080633574697 1 1 1 + 29 0.344047152685188 0.008875468966235 0.494888183827346 1 1 1 + 29 0.511208530809430 0.175518597528840 0.494008760006031 1 1 1 + 29 0.513695276904566 0.994938288590590 0.722415857641513 1 1 1 + 29 0.342962391799666 0.157356964113510 0.744665715944968 1 1 1 + 29 0.327629977031493 0.316782405989859 0.018586106385317 1 1 1 + 29 0.501395152693944 0.493870637792185 0.016124933733296 1 1 1 + 29 0.505558952100251 0.328656067914307 0.224943194162118 1 1 1 + 29 0.331595718203990 0.502829159894024 0.258470656133636 1 1 1 + 29 0.346147579022429 0.337417172629373 0.498966875543550 1 1 1 + 29 0.493824291452916 0.491303446894029 0.507086417357562 1 1 1 + 29 0.502889679726391 0.337663812298352 0.773144546191628 1 1 1 + 29 0.334711581155384 0.494646867326656 0.791336910403810 1 1 1 + 29 0.338610695902351 0.676106525130990 0.028009634201649 1 1 1 + 29 0.506912735608190 0.830011033685114 0.016654266233628 1 1 1 + 29 0.497246093805832 0.667200762276378 0.271841642803107 1 1 1 + 29 0.333694295952641 0.842441141730078 0.263922842968083 1 1 1 + 29 0.338839172676995 0.654540455397649 0.530151767283134 1 1 1 + 29 0.500234865134646 0.836116424630586 0.500262821145578 1 1 1 + 29 0.495237746645945 0.660414618489445 0.772440777566099 1 1 1 + 29 0.348248725338449 0.834090640321318 0.766348880953044 1 1 1 + 29 0.661410532664130 0.002363590120863 0.980873086315032 1 1 1 + 29 0.837572312860625 0.157453521764377 0.002055248313986 1 1 1 + 29 0.819631995520409 0.008186969074334 0.233507132232457 1 1 1 + 29 0.652978384003433 0.164757057467901 0.240444074050222 1 1 1 + 29 0.676762397508152 0.007914103297832 0.489704463033755 1 1 1 + 29 0.824809250755858 0.175280339376211 0.502679197792853 1 1 1 + 29 0.822700180269206 0.992473624303642 0.741266450722349 1 1 1 + 29 0.677416209466501 0.180656692604446 0.755066690161995 1 1 1 + 29 0.679468754549293 0.332650767140530 0.995910790946462 1 1 1 + 29 0.847396214361946 0.499495354080313 0.020365131004905 1 1 1 + 29 0.819071923683761 0.323257653279916 0.254023161603054 1 1 1 + 29 0.659854466672354 0.507251670751765 0.238165194079814 1 1 1 + 29 0.662477500019086 0.346320411884032 0.513500223874733 1 1 1 + 29 0.836766120469263 0.495599411708693 0.478525572996149 1 1 1 + 29 0.834966114004378 0.340597530299202 0.756956611085797 1 1 1 + 29 0.668374854533767 0.511364610392843 0.740557399788834 1 1 1 + 29 0.674905608263570 0.665051065264927 0.989533723859415 1 1 1 + 29 0.831068207427788 0.842551470674011 0.016421312975101 1 1 1 + 29 0.828379933330044 0.673810484167716 0.240667181256465 1 1 1 + 29 0.664490931075038 0.838531515866979 0.266208171423754 1 1 1 + 29 0.673052520310208 0.660734462942090 0.494758889088736 1 1 1 + 29 0.834849827367917 0.821966946640616 0.497008203833550 1 1 1 + 29 0.832983121509253 0.673164936743130 0.764434792953217 1 1 1 + 29 0.664366032705429 0.831790468423393 0.755164831526303 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001655719236159 -0.001393535925996 -0.000897870567142 1 1 1 + 29 0.156176710321613 0.172508067166198 -0.013896668687457 1 1 1 + 29 0.158745219193943 -0.012339857526106 0.243144551323290 1 1 1 + 29 0.007568904182648 0.167208454239951 0.261550828666089 1 1 1 + 29 -0.019671862344277 -0.001063026133673 0.481577268637307 1 1 1 + 29 0.164130850722965 0.155768711715762 0.501442358331090 1 1 1 + 29 0.174679752734901 -0.007992384222366 0.737868480358621 1 1 1 + 29 0.002892389406168 0.161496188289105 0.733426140867424 1 1 1 + 29 -0.003942026663679 0.317038853008964 0.016144826892923 1 1 1 + 29 0.151348120780866 0.485160147037464 0.020633995988044 1 1 1 + 29 0.169536058213198 0.335309675031694 0.282944212242441 1 1 1 + 29 0.005800392897579 0.510398175994356 0.262965563524634 1 1 1 + 29 0.000369759079359 0.333355298516288 0.504475803806852 1 1 1 + 29 0.162681998094785 0.499717262637663 0.527864176426646 1 1 1 + 29 0.186539805150249 0.332349950426491 0.738938030816969 1 1 1 + 29 -0.009237765253745 0.489409447963509 0.762138429632446 1 1 1 + 29 -0.005478765974312 0.678890476434490 -0.004725906598566 1 1 1 + 29 0.162720673951579 0.827966710370490 -0.004229149657596 1 1 1 + 29 0.174481642014282 0.667815628498143 0.275298578332737 1 1 1 + 29 -0.002608218689505 0.825192495940979 0.264922226489189 1 1 1 + 29 -0.002025645467808 0.659851420075426 0.520074981921827 1 1 1 + 29 0.180972255050838 0.830054634601665 0.504709153465940 1 1 1 + 29 0.155419064202214 0.654181021551138 0.769405271013901 1 1 1 + 29 -0.000782483497485 0.849116312732252 0.728096425240657 1 1 1 + 29 0.335813105285721 0.011716939681465 0.015787770881795 1 1 1 + 29 0.506541858038847 0.159275517605807 -0.027225951545311 1 1 1 + 29 0.506335750034832 -0.000059886853496 0.239434980315054 1 1 1 + 29 0.325473568160739 0.164525161681464 0.271080633574697 1 1 1 + 29 0.344047152685188 0.008875468966236 0.494888183827345 1 1 1 + 29 0.511208530809430 0.175518597528840 0.494008760006032 1 1 1 + 29 0.513695276904566 -0.005061711409410 0.722415857641513 1 1 1 + 29 0.342962391799665 0.157356964113510 0.744665715944969 1 1 1 + 29 0.327629977031493 0.316782405989858 0.018586106385316 1 1 1 + 29 0.501395152693946 0.493870637792185 0.016124933733296 1 1 1 + 29 0.505558952100251 0.328656067914307 0.224943194162118 1 1 1 + 29 0.331595718203990 0.502829159894024 0.258470656133635 1 1 1 + 29 0.346147579022428 0.337417172629372 0.498966875543550 1 1 1 + 29 0.493824291452917 0.491303446894029 0.507086417357563 1 1 1 + 29 0.502889679726391 0.337663812298353 0.773144546191628 1 1 1 + 29 0.334711581155384 0.494646867326655 0.791336910403809 1 1 1 + 29 0.338610695902352 0.676106525130990 0.028009634201649 1 1 1 + 29 0.506912735608190 0.830011033685113 0.016654266233628 1 1 1 + 29 0.497246093805832 0.667200762276377 0.271841642803107 1 1 1 + 29 0.333694295952640 0.842441141730078 0.263922842968083 1 1 1 + 29 0.338839172676995 0.654540455397648 0.530151767283134 1 1 1 + 29 0.500234865134647 0.836116424630586 0.500262821145578 1 1 1 + 29 0.495237746645945 0.660414618489446 0.772440777566098 1 1 1 + 29 0.348248725338448 0.834090640321318 0.766348880953043 1 1 1 + 29 0.661410532664128 0.002363590120863 -0.019126913684967 1 1 1 + 29 0.837572312860625 0.157453521764376 0.002055248313986 1 1 1 + 29 0.819631995520410 0.008186969074335 0.233507132232457 1 1 1 + 29 0.652978384003433 0.164757057467901 0.240444074050222 1 1 1 + 29 0.676762397508153 0.007914103297832 0.489704463033755 1 1 1 + 29 0.824809250755859 0.175280339376211 0.502679197792854 1 1 1 + 29 0.822700180269206 -0.007526375696357 0.741266450722350 1 1 1 + 29 0.677416209466502 0.180656692604447 0.755066690161994 1 1 1 + 29 0.679468754549293 0.332650767140530 -0.004089209053538 1 1 1 + 29 0.847396214361947 0.499495354080313 0.020365131004906 1 1 1 + 29 0.819071923683762 0.323257653279916 0.254023161603055 1 1 1 + 29 0.659854466672354 0.507251670751765 0.238165194079815 1 1 1 + 29 0.662477500019086 0.346320411884033 0.513500223874734 1 1 1 + 29 0.836766120469263 0.495599411708693 0.478525572996149 1 1 1 + 29 0.834966114004378 0.340597530299203 0.756956611085798 1 1 1 + 29 0.668374854533767 0.511364610392843 0.740557399788834 1 1 1 + 29 0.674905608263570 0.665051065264927 -0.010466276140585 1 1 1 + 29 0.831068207427789 0.842551470674010 0.016421312975101 1 1 1 + 29 0.828379933330044 0.673810484167716 0.240667181256465 1 1 1 + 29 0.664490931075037 0.838531515866979 0.266208171423754 1 1 1 + 29 0.673052520310208 0.660734462942090 0.494758889088735 1 1 1 + 29 0.834849827367917 0.821966946640616 0.497008203833549 1 1 1 + 29 0.832983121509253 0.673164936743130 0.764434792953217 1 1 1 + 29 0.664366032705428 0.831790468423392 0.755164831526303 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.214982389088976 0.057418749459695 0.144041031202956 + 29 -0.694188730764653 0.890652736251057 -0.339668440852250 + 29 -0.246750198787929 -0.643756571324139 -0.409044499550911 + 29 0.613659950112475 0.210072089707425 0.298794873774010 + 29 -0.552699415280217 -0.285756347791800 -0.233050360643058 + 29 -0.157312750269322 -0.125690822221031 -0.276126790691513 + 29 0.047963614808556 -0.417844116266531 -0.698871460768981 + 29 0.550266748943292 0.057137564335139 -0.498738028689730 + 29 0.176121869575248 -0.906650383910559 0.343717727585690 + 29 -0.732751454347458 -0.410508979858283 0.560980529015543 + 29 0.129979024436640 0.023475894720782 0.703074352178199 + 29 0.075775794449075 0.347293444787575 0.042363668066985 + 29 0.178122432511451 0.051847692741791 -0.026917707983505 + 29 -0.496480699013013 -0.091104860478265 0.623186635732695 + 29 0.954249368192049 0.532318820782185 -0.465537780951651 + 29 -0.553457331025499 -0.460575430753406 0.067225302470238 + 29 -0.150570220330167 0.479691733660563 -0.421889661576063 + 29 -0.319871213129139 -0.362563610347123 -0.101510515439975 + 29 0.295151747521578 0.043613806980112 0.484204018796296 + 29 -0.446180966676281 -0.076144324647867 0.394382306399026 + 29 -0.081871292816144 -0.395992774974962 0.227073503384903 + 29 0.453135450662882 -0.029687689862913 -0.515006616990821 + 29 -0.803559163734576 -0.470426752282134 0.048420496097623 + 29 -0.213424940706621 0.883402781620157 -0.807323049166190 + 29 0.400673781124305 0.599342099752742 0.549099411075629 + 29 0.311511828556742 -0.333913709214247 -0.807762415275745 + 29 0.404642076152425 -0.272442348987399 -0.598183369538249 + 29 -0.461795696673959 -0.149911112977263 0.733723584241455 + 29 0.306254369472287 0.749583579294432 -0.206318408361790 + 29 0.325982422313406 0.159016707657316 -0.483171370442443 + 29 0.412048343411939 -0.716079054381057 -0.777619548239450 + 29 0.390485733872761 -0.507892280457422 0.009391161658340 + 29 -0.084491791488070 -0.487581216949925 0.350687081011164 + 29 0.133962110713163 -0.786216154320532 0.397058825533028 + 29 0.298709011460086 0.027634453398430 -0.991655286772184 + 29 0.043580051326790 0.361945927194014 0.212755920829436 + 29 0.312846510293659 0.475467037265979 -0.292574478220394 + 29 -0.615706018959962 -0.705514985816505 0.003554029153188 + 29 0.203620540814968 0.095881351486633 0.650048884532683 + 29 0.299651261078660 -0.425806378442299 0.448899871051188 + 29 0.482051737309025 0.547329930464932 0.601900770060310 + 29 0.131468709038965 -0.110356915054714 0.287604331034940 + 29 -0.108837502697716 -0.034574804967358 0.342247295234296 + 29 -0.280965613907165 0.377551307207058 0.587737808837569 + 29 0.461183183021234 -0.508176154056239 0.198859206475600 + 29 -0.126007941058806 0.530322258169524 -0.069046337511250 + 29 -0.484040574081647 -0.181382321066008 0.356969704890668 + 29 0.674122892241547 -0.136820293301451 0.163442730180498 + 29 -0.295868915735328 0.220078872784642 -0.494794277704757 + 29 0.141126982369089 -0.498314572942703 0.508272457324439 + 29 -0.763831721998200 0.171350353449822 -0.718661979868819 + 29 -0.964733045503366 -0.219195256779972 0.235768134030748 + 29 0.558664655298267 0.369768731049973 -0.329861239467387 + 29 -0.462382055927426 0.137091850731018 0.146301735598760 + 29 -0.625582185680755 -0.584860197946160 -0.275135187921414 + 29 0.462758887138509 0.818254324605623 0.488307529284284 + 29 0.472808852322192 -0.502346894739891 -0.212232392450450 + 29 0.635675505609332 0.128374276163270 0.236317688869969 + 29 -0.687080514403699 -0.357724526860705 0.070470091510875 + 29 -0.645508338369390 0.557053983873078 -0.614007770443709 + 29 -0.174606724493991 0.376121625126576 0.557922850871578 + 29 0.353878276304422 -0.257504514992166 -0.655162234972577 + 29 -0.077072441351241 0.335375357856134 0.262093321535527 + 29 -0.171968850203775 0.668885445962436 -0.657425114357401 + 29 0.594343963940171 -0.092114008880966 -0.745327318176657 + 29 0.134797708723721 0.251841487084907 0.771340885771314 + 29 -0.235708303869061 0.601583812341135 -0.374176924811650 + 29 -0.166353524539011 0.478433416016059 0.540175226146111 + 29 0.477079177266533 -0.325610680321836 -0.361360269795801 + 29 0.561132042781808 -0.509710929611999 -0.267177760560146 + 29 -0.359949543576686 0.226802289727241 0.558928380967097 + 29 -0.032609548997936 0.545744646231281 0.523653356646517 + Velocity (bohr/fs) + 29 0.000813365752234 -0.000139821302329 -0.002004705273965 + 29 -0.000836338866110 -0.002522388370759 -0.000687881555941 + 29 0.000251128644496 -0.001137112961446 -0.000673417639731 + 29 -0.000870663367775 0.001178612999004 -0.000059803906217 + 29 -0.003039404115842 -0.000278269556767 -0.000785838784378 + 29 0.001041215111805 -0.001860712486660 0.001886891939969 + 29 0.000714799220053 -0.000557998587080 0.001036890954005 + 29 -0.001573126841931 -0.002296931694032 -0.000234673224909 + 29 -0.000930853134120 -0.001408237361130 0.002215233484076 + 29 -0.000716676266142 -0.001630459429309 0.000862195306015 + 29 -0.001716101609852 0.000424173596011 0.002972940508903 + 29 0.000449627069844 0.000668789450340 0.001925432326342 + 29 -0.000694801494415 -0.000654462871989 -0.001019917792244 + 29 0.001039016056110 0.001249113525849 0.002798398003353 + 29 0.001804836379804 -0.002017445126525 0.000017919060360 + 29 0.000498121961146 0.000130672382682 0.002365788648414 + 29 -0.001035124045471 0.000615525714901 0.001158356309114 + 29 0.000779711203454 0.000789419989338 0.000145888883836 + 29 0.000777119857366 0.000589799067794 0.002119931811051 + 29 0.001603025888536 -0.001939349928172 0.000939282185886 + 29 0.000493080476338 -0.000471348335729 0.002506955224546 + 29 0.001099041232791 -0.001436848925267 0.002951689794669 + 29 0.000787385298457 -0.001957598071600 0.002186101221675 + 29 0.000934069057717 0.001584199841908 -0.000731185002893 + 29 -0.001232189835693 -0.000060509227092 0.001110440638975 + 29 -0.000612662085831 0.000246821506520 -0.001296414684306 + 29 -0.000758346509271 0.002894114079541 0.000996171768128 + 29 0.000632292531225 -0.001428090150883 0.001284432382159 + 29 0.001902251425653 0.001093201470310 -0.000860776941736 + 29 0.000406792896909 0.001144008309396 0.000965348694247 + 29 0.001479497056074 0.001542467143558 -0.001924218967003 + 29 0.001487294913793 0.000338047091053 -0.001963185294757 + 29 0.000188437852455 -0.001465657502012 0.000911441632057 + 29 -0.000304020604249 0.001025767918191 0.000989651680671 + 29 -0.000167987226285 -0.001279938149848 -0.000560367978042 + 29 -0.000312452965415 -0.000381341322750 -0.000162616409325 + 29 0.002201434307573 -0.001858512335376 0.001766319372962 + 29 0.001119176014185 0.001439970699586 -0.000275425887044 + 29 -0.001016261503786 -0.000461923489526 0.003032125264520 + 29 -0.001925579926504 -0.000102148353804 0.006098202066938 + 29 -0.001468714953411 0.000045421250723 0.002351580517662 + 29 0.000769524197443 -0.000873015062892 0.000448664958293 + 29 0.000942294020668 -0.000266004561656 0.002888878557336 + 29 0.000077736488529 0.000968998413137 -0.000809030271028 + 29 -0.000910073003780 -0.000917832063710 0.004599180934827 + 29 0.001745390611987 -0.001988428967600 0.001410830391606 + 29 0.001623842793239 0.000159350861238 0.002111422869674 + 29 0.001068915640854 0.000190671294378 0.002529641779213 + 29 0.000850043547489 -0.000255355961586 -0.000707453430896 + 29 0.001172701996643 -0.001165471486009 -0.002297550962325 + 29 -0.001566176082233 0.001053960687648 0.000405946469743 + 29 0.000269406976725 -0.000229997730582 -0.001933231157830 + 29 0.000699153547233 0.000440024358439 -0.000513400024920 + 29 -0.001141152069036 0.002506694558471 0.000045893255482 + 29 0.000608418573426 0.001156248325430 -0.000284549322200 + 29 0.002167096300344 0.000465655078897 -0.002052410535938 + 29 0.001267342365903 0.002696529081221 -0.000869016857134 + 29 0.000708786466443 0.000107841955341 0.002668836058955 + 29 -0.000442259356397 -0.000759186186790 0.002141005974764 + 29 0.000971786129906 -0.000141029449957 0.000540531840283 + 29 0.001172424637187 0.001665361257253 -0.000839541205274 + 29 -0.000869639827652 -0.000597303833523 -0.002059250913777 + 29 -0.000880123958616 -0.000499943851636 0.000246130015496 + 29 0.001762474698889 0.000530750987818 0.001762758374481 + 29 -0.000748093850462 -0.000055442906199 0.001319533952122 + 29 -0.001550542818107 0.001920633445330 -0.000202832626880 + 29 -0.000502780118283 -0.001151952028333 -0.000687591428267 + 29 0.001571645360226 -0.001308548202488 0.000846774619495 + 29 -0.001289869234354 0.000456758708691 0.000340872681407 + 29 -0.002859425656554 -0.000106886870262 0.000211442912496 + 29 0.001439021896332 0.000321755090725 0.000238977029905 + 29 -0.001040343865984 -0.003621570735560 -0.002063944643590 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 + 29 0.1661604791E+03 -0.1678736748E+04 0.1899759521E+02 + 29 0.1662313018E+03 -0.1678734566E+04 0.1899906320E+02 + 29 0.1661788020E+03 -0.1678611268E+04 0.1899955279E+02 + 29 0.1661976009E+03 -0.1678358683E+04 0.1900214333E+02 + 29 0.1662206679E+03 -0.1678465647E+04 0.1900054941E+02 + 29 0.1662456889E+03 -0.1678185215E+04 0.1900360856E+02 + 29 0.1661696758E+03 -0.1678641605E+04 0.1900236699E+02 + 29 0.1661789450E+03 -0.1678977709E+04 0.1899342353E+02 + 29 0.1662606959E+03 -0.1678586268E+04 0.1899948856E+02 + 29 0.1661848115E+03 -0.1679085811E+04 0.1899459618E+02 + 29 0.1662061354E+03 -0.1678303101E+04 0.1900205403E+02 + 29 0.1662552869E+03 -0.1678514694E+04 0.1900120279E+02 + 29 0.1661739494E+03 -0.1678376560E+04 0.1900041604E+02 + 29 0.1662556099E+03 -0.1678234489E+04 0.1900292025E+02 + 29 0.1662449857E+03 -0.1678758356E+04 0.1899731478E+02 + 29 0.1662339465E+03 -0.1678356331E+04 0.1900221358E+02 + 29 0.1662448249E+03 -0.1678481053E+04 0.1900078181E+02 + 29 0.1661358527E+03 -0.1678646154E+04 0.1900215991E+02 + 29 0.1661885774E+03 -0.1678716661E+04 0.1899707528E+02 + 29 0.1662167755E+03 -0.1678569411E+04 0.1899697743E+02 + 29 0.1662018908E+03 -0.1678463922E+04 0.1899928192E+02 + 29 0.1662322678E+03 -0.1678833753E+04 0.1899641475E+02 + 29 0.1662009178E+03 -0.1678789579E+04 0.1899916096E+02 + 29 0.1662007669E+03 -0.1678510556E+04 0.1900024789E+02 + 29 0.1661741566E+03 -0.1679089191E+04 0.1899297505E+02 + 29 0.1662662048E+03 -0.1678117071E+04 0.1900433596E+02 + 29 0.1662338690E+03 -0.1678234882E+04 0.1900001399E+02 + 29 0.1662657671E+03 -0.1678603485E+04 0.1899868111E+02 + 29 0.1662716124E+03 -0.1678016688E+04 0.1900636235E+02 + 29 0.1661624883E+03 -0.1678643268E+04 0.1899627078E+02 + 29 0.1662683479E+03 -0.1678257882E+04 0.1900160853E+02 + 29 0.1661570484E+03 -0.1678503744E+04 0.1900088612E+02 + 29 0.1661588037E+03 -0.1678546550E+04 0.1900101139E+02 + 29 0.1662921549E+03 -0.1678168895E+04 0.1900657709E+02 + 29 0.1662329377E+03 -0.1678493130E+04 0.1899741573E+02 + 29 0.1661765738E+03 -0.1678604912E+04 0.1899716587E+02 + 29 0.1662778949E+03 -0.1678552367E+04 0.1899799998E+02 + 29 0.1662801786E+03 -0.1678437974E+04 0.1900163718E+02 + 29 0.1661930657E+03 -0.1678480201E+04 0.1899706076E+02 + 29 0.1661956599E+03 -0.1678479205E+04 0.1900027227E+02 + 29 0.1661930514E+03 -0.1678508574E+04 0.1900277692E+02 + 29 0.1661938357E+03 -0.1678505302E+04 0.1899856993E+02 + 29 0.1661905391E+03 -0.1678478536E+04 0.1899815043E+02 + 29 0.1662489992E+03 -0.1678308695E+04 0.1900194420E+02 + 29 0.1661935434E+03 -0.1678682128E+04 0.1899796902E+02 + 29 0.1662199085E+03 -0.1678437069E+04 0.1900060801E+02 + 29 0.1661978381E+03 -0.1678402188E+04 0.1900120890E+02 + 29 0.1661529210E+03 -0.1678888420E+04 0.1899552286E+02 + 29 0.1662469684E+03 -0.1678026104E+04 0.1900301643E+02 + 29 0.1662353441E+03 -0.1678430489E+04 0.1899936724E+02 + 29 0.1663090420E+03 -0.1678332219E+04 0.1899975920E+02 + 29 0.1662928225E+03 -0.1678071803E+04 0.1900367644E+02 + 29 0.1662634914E+03 -0.1678278303E+04 0.1899992069E+02 + 29 0.1661878240E+03 -0.1678413530E+04 0.1900039366E+02 + 29 0.1661802220E+03 -0.1678418669E+04 0.1900020275E+02 + 29 0.1662523688E+03 -0.1678111149E+04 0.1900310356E+02 + 29 0.1662390665E+03 -0.1678219811E+04 0.1900109743E+02 + 29 0.1661586571E+03 -0.1678501694E+04 0.1899924197E+02 + 29 0.1662022472E+03 -0.1678699290E+04 0.1899828008E+02 + 29 0.1661780122E+03 -0.1678399980E+04 0.1900212609E+02 + 29 0.1662062483E+03 -0.1678426002E+04 0.1899946750E+02 + 29 0.1661879708E+03 -0.1678636788E+04 0.1899684720E+02 + 29 0.1662229310E+03 -0.1678220874E+04 0.1900488270E+02 + 29 0.1662145613E+03 -0.1678661826E+04 0.1899728962E+02 + 29 0.1662413962E+03 -0.1678358968E+04 0.1900057803E+02 + 29 0.1662233106E+03 -0.1678469025E+04 0.1899812042E+02 + 29 0.1662353991E+03 -0.1678002679E+04 0.1900525974E+02 + 29 0.1662074306E+03 -0.1678337517E+04 0.1899949930E+02 + 29 0.1661821898E+03 -0.1678548029E+04 0.1899874795E+02 + 29 0.1662356143E+03 -0.1678085959E+04 0.1900420260E+02 + 29 0.1662402554E+03 -0.1678591829E+04 0.1899825320E+02 + 29 0.1661844945E+03 -0.1678449307E+04 0.1899899783E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6100000000E+02, Etot,Ep,Ek (eV) = -0.3576779599E+06 -0.3576783598E+06 0.3998475967E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6100000000E+02 0.42963E+02 0.30000E+03 0.30303E+03 0.10000E+03 0.18485E+05 + TOTAL MOMENTUM + 0.69130E+00 -0.64197E+00 0.29145E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7597792975E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.724935E+03 -0.184560E+01 0.296473E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.184559E+01 0.725268E+03 -0.331160E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.296464E+00 -0.331138E+00 0.726164E+03 + Pressure Internal(Hartree/bohr^3) + -0.4618487285E-02 0.1175810295E-04 -0.1888769432E-05 + 0.1175810295E-04 -0.4620604012E-02 0.2109715817E-05 + -0.1888769432E-05 0.2109715817E-05 -0.4626313035E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998385042400992 0.998599313968228 0.998955475738818 1 1 1 + 29 0.156141193243785 0.172380093224409 0.986057088080790 1 1 1 + 29 0.158759064926695 0.987609755289488 0.243100082516769 1 1 1 + 29 0.007522590903934 0.167263875186292 0.261543366736315 1 1 1 + 29 0.980185294896824 0.998925539336332 0.481522815553846 1 1 1 + 29 0.164182207125097 0.155679777714880 0.501581866705421 1 1 1 + 29 0.174713919285766 0.991983602413955 0.737950878621717 1 1 1 + 29 0.002812612819078 0.161384921351144 0.733414378035768 1 1 1 + 29 0.996011812414218 0.316977216408294 0.016301610368537 1 1 1 + 29 0.151318649025610 0.485084317176764 0.020690539969064 1 1 1 + 29 0.169452317591589 0.335329984870475 0.283152088048116 1 1 1 + 29 0.005821565838216 0.510428029998517 0.263104523797747 1 1 1 + 29 0.000334977851129 0.333323346767451 0.504402242306775 1 1 1 + 29 0.162735618508134 0.499778191151621 0.528060252479889 1 1 1 + 29 0.186620252052129 0.332248853032231 0.738944208053102 1 1 1 + 29 0.990790145596628 0.489418973788933 0.762309011793006 1 1 1 + 29 0.994472323156104 0.678916834301296 0.995362382564645 1 1 1 + 29 0.162760544138697 0.828007347519190 0.995782476982987 1 1 1 + 29 0.174517089253747 0.667843791973932 0.275446989209120 1 1 1 + 29 0.997472273689869 0.825099420052124 0.264986098000603 1 1 1 + 29 0.997998726530239 0.659831436421356 0.520254109201747 1 1 1 + 29 0.181022136687690 0.829985488644086 0.504928258875027 1 1 1 + 29 0.155462684881658 0.654089820168593 0.769563040637320 1 1 1 + 29 0.999264093329163 0.849186605098013 0.728051948827956 1 1 1 + 29 0.335750830327340 0.011709830749957 0.015862412757040 1 1 1 + 29 0.506510109348100 0.159289764554036 0.972688653126798 1 1 1 + 29 0.506296318681722 0.000081709296675 0.239513375010459 1 1 1 + 29 0.325507314573678 0.164457278628590 0.271165937456076 1 1 1 + 29 0.344136829871734 0.008922997108731 0.494828024892942 1 1 1 + 29 0.511225887762208 0.175572704968150 0.494083717481562 1 1 1 + 29 0.513763809398636 0.995017744024332 0.722284692328980 1 1 1 + 29 0.343031451361168 0.157376830099960 0.744523479792038 1 1 1 + 29 0.327639662937553 0.316715069334119 0.018648420219527 1 1 1 + 29 0.501379542166422 0.493925643461357 0.016192424019748 1 1 1 + 29 0.505548756318381 0.328594095106448 0.224913017381977 1 1 1 + 29 0.331580332268519 0.502808224087985 0.258456652295373 1 1 1 + 29 0.346251651017265 0.337324143846813 0.499097826682022 1 1 1 + 29 0.493882614168314 0.491377881235029 0.507066438834686 1 1 1 + 29 0.502839204172457 0.337640846272660 0.773357262891429 1 1 1 + 29 0.334616543799256 0.494644912455151 0.791773724389125 1 1 1 + 29 0.338536435735259 0.676104892690517 0.028173583087023 1 1 1 + 29 0.506948960063197 0.829969666429881 0.016683735553571 1 1 1 + 29 0.497292336760551 0.667188164456809 0.272047214658254 1 1 1 + 29 0.333700011543881 0.842485274689632 0.263858107104959 1 1 1 + 29 0.338792022714739 0.654499704946345 0.530482670753841 1 1 1 + 29 0.500319991719062 0.836016741732387 0.500365691250526 1 1 1 + 29 0.495319508378219 0.660423577517818 0.772589906079348 1 1 1 + 29 0.348295608589546 0.834100799709653 0.766530317766866 1 1 1 + 29 0.661453629901509 0.002349726728239 0.980827052111287 1 1 1 + 29 0.837627930294737 0.157400749408996 0.001883574177345 1 1 1 + 29 0.819561737540570 0.008236643931088 0.233544056567935 1 1 1 + 29 0.652998129357425 0.164747487770304 0.240301633691591 1 1 1 + 29 0.676792240025442 0.007932758272389 0.489670749738924 1 1 1 + 29 0.824757401141630 0.175400373785854 0.502680986970465 1 1 1 + 29 0.822733918904315 0.992533520859870 0.741248732929132 1 1 1 + 29 0.677517576434726 0.180673450633291 0.754912973855694 1 1 1 + 29 0.679526622217288 0.332784432919798 0.995850097420846 1 1 1 + 29 0.847425983675323 0.499499662267470 0.020555881813086 1 1 1 + 29 0.819055378251530 0.323223508925435 0.254177435130812 1 1 1 + 29 0.659905883477222 0.507240970808269 0.238210765600361 1 1 1 + 29 0.662535310458442 0.346398166680140 0.513433591498681 1 1 1 + 29 0.836721671986357 0.495572380694149 0.478383347533533 1 1 1 + 29 0.834924171022257 0.340571055498662 0.756971683968262 1 1 1 + 29 0.668461126909552 0.511385554263995 0.740691917548820 1 1 1 + 29 0.674865346118716 0.665049032868338 0.989637072881876 1 1 1 + 29 0.830992424277671 0.842642415363790 0.016398542210601 1 1 1 + 29 0.828357312444506 0.673750678116914 0.240621320755819 1 1 1 + 29 0.664567953313317 0.838465011868885 0.266263817008432 1 1 1 + 29 0.672986927366904 0.660758785057330 0.494787356665325 1 1 1 + 29 0.834707888143501 0.821965349388856 0.497026313249194 1 1 1 + 29 0.833055095192458 0.673178882200111 0.764446236458830 1 1 1 + 29 0.664316045560808 0.831611849724202 0.755009909629789 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001614957599008 -0.001400686031772 -0.001044524261182 1 1 1 + 29 0.156141193243785 0.172380093224409 -0.013942911919210 1 1 1 + 29 0.158759064926694 -0.012390244710513 0.243100082516770 1 1 1 + 29 0.007522590903933 0.167263875186292 0.261543366736315 1 1 1 + 29 -0.019814705103177 -0.001074460663668 0.481522815553845 1 1 1 + 29 0.164182207125097 0.155679777714880 0.501581866705421 1 1 1 + 29 0.174713919285765 -0.008016397586045 0.737950878621718 1 1 1 + 29 0.002812612819078 0.161384921351144 0.733414378035769 1 1 1 + 29 -0.003988187585781 0.316977216408294 0.016301610368538 1 1 1 + 29 0.151318649025610 0.485084317176764 0.020690539969064 1 1 1 + 29 0.169452317591589 0.335329984870475 0.283152088048116 1 1 1 + 29 0.005821565838216 0.510428029998517 0.263104523797746 1 1 1 + 29 0.000334977851129 0.333323346767452 0.504402242306775 1 1 1 + 29 0.162735618508134 0.499778191151621 0.528060252479890 1 1 1 + 29 0.186620252052129 0.332248853032233 0.738944208053102 1 1 1 + 29 -0.009209854403372 0.489418973788932 0.762309011793006 1 1 1 + 29 -0.005527676843895 0.678916834301295 -0.004637617435354 1 1 1 + 29 0.162760544138697 0.828007347519191 -0.004217523017014 1 1 1 + 29 0.174517089253747 0.667843791973932 0.275446989209120 1 1 1 + 29 -0.002527726310132 0.825099420052124 0.264986098000602 1 1 1 + 29 -0.002001273469760 0.659831436421357 0.520254109201746 1 1 1 + 29 0.181022136687690 0.829985488644087 0.504928258875025 1 1 1 + 29 0.155462684881657 0.654089820168593 0.769563040637320 1 1 1 + 29 -0.000735906670838 0.849186605098013 0.728051948827956 1 1 1 + 29 0.335750830327340 0.011709830749957 0.015862412757041 1 1 1 + 29 0.506510109348100 0.159289764554036 -0.027311346873201 1 1 1 + 29 0.506296318681722 0.000081709296674 0.239513375010459 1 1 1 + 29 0.325507314573678 0.164457278628590 0.271165937456076 1 1 1 + 29 0.344136829871734 0.008922997108732 0.494828024892941 1 1 1 + 29 0.511225887762207 0.175572704968149 0.494083717481562 1 1 1 + 29 0.513763809398637 -0.004982255975668 0.722284692328980 1 1 1 + 29 0.343031451361167 0.157376830099961 0.744523479792039 1 1 1 + 29 0.327639662937553 0.316715069334119 0.018648420219527 1 1 1 + 29 0.501379542166423 0.493925643461357 0.016192424019748 1 1 1 + 29 0.505548756318381 0.328594095106448 0.224913017381977 1 1 1 + 29 0.331580332268519 0.502808224087984 0.258456652295372 1 1 1 + 29 0.346251651017264 0.337324143846813 0.499097826682021 1 1 1 + 29 0.493882614168315 0.491377881235029 0.507066438834687 1 1 1 + 29 0.502839204172458 0.337640846272660 0.773357262891429 1 1 1 + 29 0.334616543799257 0.494644912455150 0.791773724389124 1 1 1 + 29 0.338536435735259 0.676104892690517 0.028173583087023 1 1 1 + 29 0.506948960063197 0.829969666429880 0.016683735553570 1 1 1 + 29 0.497292336760551 0.667188164456809 0.272047214658254 1 1 1 + 29 0.333700011543881 0.842485274689632 0.263858107104958 1 1 1 + 29 0.338792022714738 0.654499704946343 0.530482670753841 1 1 1 + 29 0.500319991719062 0.836016741732387 0.500365691250526 1 1 1 + 29 0.495319508378219 0.660423577517818 0.772589906079347 1 1 1 + 29 0.348295608589546 0.834100799709653 0.766530317766866 1 1 1 + 29 0.661453629901508 0.002349726728239 -0.019172947888713 1 1 1 + 29 0.837627930294737 0.157400749408995 0.001883574177344 1 1 1 + 29 0.819561737540571 0.008236643931088 0.233544056567935 1 1 1 + 29 0.652998129357425 0.164747487770304 0.240301633691591 1 1 1 + 29 0.676792240025443 0.007932758272390 0.489670749738924 1 1 1 + 29 0.824757401141631 0.175400373785854 0.502680986970465 1 1 1 + 29 0.822733918904314 -0.007466479140129 0.741248732929132 1 1 1 + 29 0.677517576434727 0.180673450633292 0.754912973855693 1 1 1 + 29 0.679526622217288 0.332784432919799 -0.004149902579154 1 1 1 + 29 0.847425983675324 0.499499662267470 0.020555881813086 1 1 1 + 29 0.819055378251530 0.323223508925435 0.254177435130812 1 1 1 + 29 0.659905883477221 0.507240970808269 0.238210765600362 1 1 1 + 29 0.662535310458442 0.346398166680141 0.513433591498682 1 1 1 + 29 0.836721671986357 0.495572380694149 0.478383347533533 1 1 1 + 29 0.834924171022258 0.340571055498663 0.756971683968264 1 1 1 + 29 0.668461126909552 0.511385554263995 0.740691917548820 1 1 1 + 29 0.674865346118715 0.665049032868339 -0.010362927118124 1 1 1 + 29 0.830992424277671 0.842642415363789 0.016398542210601 1 1 1 + 29 0.828357312444506 0.673750678116913 0.240621320755819 1 1 1 + 29 0.664567953313316 0.838465011868884 0.266263817008432 1 1 1 + 29 0.672986927366905 0.660758785057330 0.494787356665325 1 1 1 + 29 0.834707888143501 0.821965349388856 0.497026313249194 1 1 1 + 29 0.833055095192458 0.673178882200111 0.764446236458830 1 1 1 + 29 0.664316045560807 0.831611849724201 0.755009909629789 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.210437038750649 0.060933417582118 0.134782090042813 + 29 -0.695695359194407 0.882838765579020 -0.340069506199061 + 29 -0.238812987191038 -0.647399135322086 -0.416856095363520 + 29 0.607567773001312 0.220804994310011 0.292441173721057 + 29 -0.557729366029850 -0.287074847334814 -0.227725057719970 + 29 -0.148697154527481 -0.128309588415600 -0.266103552353462 + 29 0.043871547005535 -0.419614772795623 -0.696578009564788 + 29 0.545967241814910 0.050335885474222 -0.495042543173870 + 29 0.173176187761964 -0.910459728222003 0.350878165186095 + 29 -0.730051079322482 -0.409143494460622 0.556820436415110 + 29 0.116295266717201 0.026127092170006 0.705573073118347 + 29 0.071671999500088 0.344822690010853 0.043075277197735 + 29 0.175778483684886 0.046712803789426 -0.039782126600459 + 29 -0.492792296191802 -0.081664800666707 0.626295483497289 + 29 0.959172170360055 0.528454001893697 -0.463322304019153 + 29 -0.547110585546782 -0.452932338188375 0.071216268711347 + 29 -0.155626281537411 0.477320975151404 -0.418821024622905 + 29 -0.316324279583612 -0.356482953404737 -0.100977960243091 + 29 0.294674717009842 0.046898119274238 0.483137790107389 + 29 -0.437265623614466 -0.078328194971549 0.390326743875743 + 29 -0.078663074802865 -0.397606442001030 0.229672700977508 + 29 0.448656053109035 -0.034998644398854 -0.508909894681337 + 29 -0.799502357884702 -0.479014501141945 0.044546068791389 + 29 -0.207893054516516 0.887994470206641 -0.804913975214793 + 29 0.395756404413520 0.595171587089628 0.555496830397233 + 29 0.304156412162181 -0.325945944899647 -0.809448958064173 + 29 0.396305087615019 -0.257121402733316 -0.591255465473555 + 29 -0.455039945730141 -0.159702217515385 0.738319034262673 + 29 0.309536895497040 0.761644812537659 -0.212946577527627 + 29 0.316297864643489 0.158294700051523 -0.476743019599224 + 29 0.410009831490684 -0.708414929831667 -0.780633063025638 + 29 0.393330409691867 -0.501615198003706 0.000146656236409 + 29 -0.076562739392873 -0.483995219631753 0.346283724514272 + 29 0.129647705430778 -0.783426441332781 0.391630293977354 + 29 0.295795745783408 0.023160411206441 -0.988955863899698 + 29 0.042765489799372 0.363287686191195 0.204071761372753 + 29 0.315308145693791 0.464386572811552 -0.284287128514998 + 29 -0.611587072152171 -0.696529355944095 -0.003167771924735 + 29 0.196289282786553 0.087253380570918 0.661686762922285 + 29 0.293159788887804 -0.426856554261256 0.457346311141021 + 29 0.473442505480988 0.546679976589942 0.604352952094235 + 29 0.129721232875892 -0.116408025678761 0.279628118872999 + 29 -0.098394691367615 -0.035100282777546 0.351203773120002 + 29 -0.283552597678941 0.379227506374913 0.579561731389517 + 29 0.455517380034564 -0.506165721640554 0.205471784446763 + 29 -0.114804154375491 0.522423223006466 -0.063327683778524 + 29 -0.473835530311079 -0.176181138843480 0.359989667130645 + 29 0.671513244990563 -0.138039403401449 0.167217213621147 + 29 -0.286894972855550 0.219216081896540 -0.491074850455552 + 29 0.146570000786789 -0.501705173076213 0.500332221673528 + 29 -0.770208030415858 0.171053093815514 -0.711421920624244 + 29 -0.961511017474330 -0.223371795952326 0.233710086245007 + 29 0.559380295895552 0.368428718074334 -0.329860564836612 + 29 -0.465646909219015 0.146989019579300 0.147465074566856 + 29 -0.618028838871077 -0.575238054894788 -0.274529185671825 + 29 0.477429773913018 0.816364913705631 0.474506575674567 + 29 0.474423359046705 -0.492416857114232 -0.215455985886523 + 29 0.633896211135290 0.131638350963790 0.242134724001688 + 29 -0.686362278405376 -0.356445929788841 0.084865949895644 + 29 -0.637788630806026 0.557935035193886 -0.611623314358732 + 29 -0.162029754855496 0.377222876567903 0.549961689129043 + 29 0.348676264909691 -0.264054215166191 -0.664076433155000 + 29 -0.088454341778791 0.326881597998558 0.261986766433588 + 29 -0.168324173137838 0.670402584106672 -0.652116099847778 + 29 0.586856095240524 -0.093393570400134 -0.742931984512503 + 29 0.127733670850068 0.259292761409053 0.767184522382065 + 29 -0.238580538243759 0.591762746666034 -0.379185816059376 + 29 -0.154664067851521 0.469181771573728 0.544725318966926 + 29 0.470695942999900 -0.317913375650948 -0.365152116633413 + 29 0.545883294896628 -0.507382100652835 -0.267283011473884 + 29 -0.354175496280948 0.226730303256120 0.554692653019885 + 29 -0.038080360193076 0.527966455926529 0.513776063764780 + Velocity (bohr/fs) + 29 0.000859204357219 -0.000154130282367 -0.002008252550440 + 29 -0.000623678194460 -0.002729115310108 -0.000578856801617 + 29 0.000315640788193 -0.000933073447320 -0.000543873037982 + 29 -0.001028612160896 0.001096133986686 -0.000142784487548 + 29 -0.002826809237999 -0.000191818806891 -0.000706180744128 + 29 0.001065974702350 -0.001791099590926 0.001930009559578 + 29 0.000688873248578 -0.000428888773939 0.001216616396570 + 29 -0.001700657535631 -0.002270856438420 -0.000089160112446 + 29 -0.000963754102310 -0.001124540317117 0.002076597212849 + 29 -0.000495803079608 -0.001484572126096 0.000687751754342 + 29 -0.001720217498239 0.000409484419224 0.002719143876989 + 29 0.000420568807763 0.000558348604928 0.001878618936520 + 29 -0.000732606840864 -0.000656692189031 -0.000992071873167 + 29 0.001160956242475 0.001251186964040 0.002570372791667 + 29 0.001500305983416 -0.002131934522622 0.000149654500682 + 29 0.000645623689413 0.000258195089291 0.002303511386643 + 29 -0.000972954582904 0.000468382930329 0.001257026412615 + 29 0.000856122232679 0.000877435334598 0.000172050462822 + 29 0.000679271328039 0.000566311782508 0.001944234512500 + 29 0.001699765817780 -0.001882471305839 0.000810807131088 + 29 0.000507026354894 -0.000350034237837 0.002396882272728 + 29 0.000951043936685 -0.001401782654470 0.003044118687915 + 29 0.001001119610863 -0.001787368463627 0.002133524413849 + 29 0.000977151356541 0.001303833787330 -0.000488805167241 + 29 -0.001323235151899 -0.000229246406602 0.000933404911178 + 29 -0.000689162338262 0.000336191306695 -0.001043150985471 + 29 -0.000858565302271 0.002917296382292 0.001147341356097 + 29 0.000751256974321 -0.001358359772016 0.001052023376409 + 29 0.001780454049756 0.000858664345003 -0.000785671309905 + 29 0.000308154426290 0.001078298215226 0.001084441243998 + 29 0.001335985723562 0.001717219287099 -0.001668034293513 + 29 0.001349080138106 0.000475484618212 -0.001929195236990 + 29 0.000207942606436 -0.001301138005846 0.000795941768619 + 29 -0.000336024862904 0.001230459041247 0.000859703895738 + 29 -0.000249484746104 -0.001264115184938 -0.000268691056289 + 29 -0.000319103355646 -0.000477583526013 -0.000218949890663 + 29 0.002072492578392 -0.001958671880805 0.001816531437495 + 29 0.001273512800551 0.001613376520551 -0.000270521910654 + 29 -0.001054820326453 -0.000479643475552 0.002791041202391 + 29 -0.001975192159587 0.000020915718947 0.005859564301653 + 29 -0.001578116248894 -0.000110934307241 0.002137745884195 + 29 0.000718535394616 -0.000825057241487 0.000359942318860 + 29 0.000954791188520 -0.000251309436897 0.002738276439717 + 29 0.000156595670616 0.000843959236668 -0.000960421646795 + 29 -0.001024016957912 -0.000757095807174 0.004458890596417 + 29 0.001748202595748 -0.002102299519021 0.001404249070507 + 29 0.001730789731849 0.000207317413295 0.001971476186797 + 29 0.000858358380349 0.000226315764980 0.002437086326995 + 29 0.000917591793955 -0.000313213939462 -0.000554552958377 + 29 0.001110685635731 -0.001002312826444 -0.002399580348390 + 29 -0.001319880168638 0.000986304461356 0.000601955772730 + 29 0.000538414769991 -0.000162936025445 -0.001965171137451 + 29 0.000527610784653 0.000327150821616 -0.000410362453126 + 29 -0.000988666353433 0.002421174506743 0.000003301504895 + 29 0.000774271222414 0.001300364408610 -0.000201279186125 + 29 0.001994410253359 0.000224873835156 -0.002152343394653 + 29 0.001109854496120 0.002789407291184 -0.000792565298097 + 29 0.000515527377880 0.000068933758313 0.002552762512878 + 29 -0.000239031364361 -0.000643982286905 0.002080373877587 + 29 0.001136738783401 -0.000297010711820 0.000705050505287 + 29 0.001199176119350 0.001528272714863 -0.000981936088368 + 29 -0.000953866152105 -0.000512398565298 -0.001834616197777 + 29 -0.000840744507820 -0.000585097152993 0.000167188971541 + 29 0.001779122513456 0.000330785609764 0.001917201209819 + 29 -0.000902558620005 -0.000028070670263 0.001507365539340 + 29 -0.001559950807069 0.001813384427469 -0.000417916248295 + 29 -0.000426297160526 -0.001300872448143 -0.000568104500097 + 29 0.001588988521911 -0.001419713029665 0.000677286233268 + 29 -0.001401393104043 0.000540026237552 0.000438025306222 + 29 -0.002965330056042 0.000039639902286 0.000283621452346 + 29 0.001514641813205 0.000251482350087 0.000076348450059 + 29 -0.001011562909094 -0.003709018196839 -0.002174278059103 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459080E+06 + 29 0.1661611674E+03 -0.1678734482E+04 0.1899759847E+02 + 29 0.1662307887E+03 -0.1678737716E+04 0.1899903718E+02 + 29 0.1661790102E+03 -0.1678617597E+04 0.1899956528E+02 + 29 0.1661973897E+03 -0.1678358934E+04 0.1900215322E+02 + 29 0.1662204981E+03 -0.1678466584E+04 0.1900053808E+02 + 29 0.1662449047E+03 -0.1678193630E+04 0.1900365026E+02 + 29 0.1661702267E+03 -0.1678638029E+04 0.1900238979E+02 + 29 0.1661790958E+03 -0.1678983000E+04 0.1899344908E+02 + 29 0.1662610530E+03 -0.1678585199E+04 0.1899945779E+02 + 29 0.1661851360E+03 -0.1679080315E+04 0.1899458090E+02 + 29 0.1662056727E+03 -0.1678311902E+04 0.1900207300E+02 + 29 0.1662558520E+03 -0.1678517840E+04 0.1900121876E+02 + 29 0.1661738109E+03 -0.1678380146E+04 0.1900042631E+02 + 29 0.1662558966E+03 -0.1678233679E+04 0.1900291491E+02 + 29 0.1662450640E+03 -0.1678756781E+04 0.1899724958E+02 + 29 0.1662328554E+03 -0.1678360498E+04 0.1900220261E+02 + 29 0.1662446317E+03 -0.1678482604E+04 0.1900077172E+02 + 29 0.1661362597E+03 -0.1678646665E+04 0.1900220566E+02 + 29 0.1661891728E+03 -0.1678715964E+04 0.1899708628E+02 + 29 0.1662159332E+03 -0.1678578151E+04 0.1899694903E+02 + 29 0.1662015941E+03 -0.1678457414E+04 0.1899921033E+02 + 29 0.1662321398E+03 -0.1678837335E+04 0.1899640349E+02 + 29 0.1662018556E+03 -0.1678787048E+04 0.1899923098E+02 + 29 0.1662012126E+03 -0.1678512941E+04 0.1900022672E+02 + 29 0.1661745350E+03 -0.1679089485E+04 0.1899300857E+02 + 29 0.1662661243E+03 -0.1678118761E+04 0.1900435430E+02 + 29 0.1662324069E+03 -0.1678231485E+04 0.1899991587E+02 + 29 0.1662667227E+03 -0.1678604961E+04 0.1899872927E+02 + 29 0.1662729116E+03 -0.1678017976E+04 0.1900641176E+02 + 29 0.1661630211E+03 -0.1678641565E+04 0.1899630332E+02 + 29 0.1662678658E+03 -0.1678259246E+04 0.1900160740E+02 + 29 0.1661581343E+03 -0.1678504668E+04 0.1900097845E+02 + 29 0.1661587323E+03 -0.1678540294E+04 0.1900096969E+02 + 29 0.1662923827E+03 -0.1678164863E+04 0.1900656580E+02 + 29 0.1662326440E+03 -0.1678492661E+04 0.1899736898E+02 + 29 0.1661760093E+03 -0.1678609615E+04 0.1899715469E+02 + 29 0.1662771642E+03 -0.1678552646E+04 0.1899798372E+02 + 29 0.1662788945E+03 -0.1678447045E+04 0.1900164326E+02 + 29 0.1661931039E+03 -0.1678481800E+04 0.1899700363E+02 + 29 0.1661966391E+03 -0.1678489599E+04 0.1900034170E+02 + 29 0.1661929416E+03 -0.1678500231E+04 0.1900274342E+02 + 29 0.1661932407E+03 -0.1678511124E+04 0.1899854915E+02 + 29 0.1661908145E+03 -0.1678480727E+04 0.1899817846E+02 + 29 0.1662484865E+03 -0.1678307445E+04 0.1900191615E+02 + 29 0.1661934301E+03 -0.1678679392E+04 0.1899794569E+02 + 29 0.1662194492E+03 -0.1678437826E+04 0.1900059488E+02 + 29 0.1661980949E+03 -0.1678394634E+04 0.1900118079E+02 + 29 0.1661531847E+03 -0.1678898814E+04 0.1899556808E+02 + 29 0.1662455443E+03 -0.1678025804E+04 0.1900298717E+02 + 29 0.1662355671E+03 -0.1678433527E+04 0.1899940899E+02 + 29 0.1663096242E+03 -0.1678330525E+04 0.1899977677E+02 + 29 0.1662927503E+03 -0.1678072376E+04 0.1900366972E+02 + 29 0.1662639171E+03 -0.1678274401E+04 0.1899987382E+02 + 29 0.1661900271E+03 -0.1678409763E+04 0.1900046327E+02 + 29 0.1661802342E+03 -0.1678418418E+04 0.1900021288E+02 + 29 0.1662525407E+03 -0.1678115316E+04 0.1900314416E+02 + 29 0.1662380050E+03 -0.1678221434E+04 0.1900105100E+02 + 29 0.1661593203E+03 -0.1678500214E+04 0.1899924427E+02 + 29 0.1662034004E+03 -0.1678692611E+04 0.1899828079E+02 + 29 0.1661782599E+03 -0.1678391990E+04 0.1900211448E+02 + 29 0.1662063538E+03 -0.1678424892E+04 0.1899946121E+02 + 29 0.1661888718E+03 -0.1678640492E+04 0.1899684992E+02 + 29 0.1662232381E+03 -0.1678219167E+04 0.1900491398E+02 + 29 0.1662138732E+03 -0.1678660008E+04 0.1899723131E+02 + 29 0.1662415568E+03 -0.1678354636E+04 0.1900057330E+02 + 29 0.1662225648E+03 -0.1678469014E+04 0.1899804827E+02 + 29 0.1662355512E+03 -0.1678001842E+04 0.1900527759E+02 + 29 0.1662076697E+03 -0.1678340917E+04 0.1899953782E+02 + 29 0.1661828242E+03 -0.1678540848E+04 0.1899879682E+02 + 29 0.1662347562E+03 -0.1678086258E+04 0.1900418752E+02 + 29 0.1662399761E+03 -0.1678592511E+04 0.1899823856E+02 + 29 0.1661836090E+03 -0.1678449751E+04 0.1899900523E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6200000000E+02, Etot,Ep,Ek (eV) = -0.3576779658E+06 -0.3576783633E+06 0.3974504053E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6200000000E+02 0.42706E+02 0.30000E+03 0.29883E+03 0.10000E+03 0.18527E+05 + TOTAL MOMENTUM + 0.68657E+00 -0.63727E+00 0.28922E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2983008203E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.724926E+03 -0.183195E+01 0.299721E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.183195E+01 0.725251E+03 -0.323855E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.299701E+00 -0.323837E+00 0.726150E+03 + Pressure Internal(Hartree/bohr^3) + -0.4618423940E-02 0.1167113725E-04 -0.1909428230E-05 + 0.1167113725E-04 -0.4620496977E-02 0.2063188094E-05 + -0.1909428230E-05 0.2063188094E-05 -0.4626224112E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998428205991743 0.998591408960555 0.998807886768299 1 1 1 + 29 0.156115790781148 0.172241493070704 0.986018519087274 1 1 1 + 29 0.158776050305147 0.987569001872643 0.243064864805853 1 1 1 + 29 0.007468431565977 0.167315522242889 0.261529908345054 1 1 1 + 29 0.980052021028126 0.998918237419114 0.481473801320029 1 1 1 + 29 0.164234972832078 0.155593760971973 0.501725137085840 1 1 1 + 29 0.174747040387595 0.991965722847512 0.738046735055818 1 1 1 + 29 0.002726272847213 0.161274375931515 0.733413077416289 1 1 1 + 29 0.995963835914882 0.316929010336955 0.016449083196240 1 1 1 + 29 0.151299691805732 0.485015137235113 0.020734763149380 1 1 1 + 29 0.169368031079296 0.335349672586311 0.283342612403571 1 1 1 + 29 0.005841473151355 0.510452714281461 0.263240812691604 1 1 1 + 29 0.000298199623725 0.333291154240060 0.504330448646551 1 1 1 + 29 0.162795397795816 0.499839475880906 0.528240779129809 1 1 1 + 29 0.186686351801836 0.332141707661914 0.738959957710095 1 1 1 + 29 0.990825297875320 0.489434667902782 0.762475932666166 1 1 1 + 29 0.994426197921154 0.678936227068600 0.995458268843405 1 1 1 + 29 0.162804298124204 0.828052416360928 0.995796058619425 1 1 1 + 29 0.174547991772095 0.667870944611255 0.275583441281554 1 1 1 + 29 0.997557810768375 0.825008620205209 0.265041023326093 1 1 1 + 29 0.998023879772641 0.659817229486262 0.520426165355609 1 1 1 + 29 0.181065150970720 0.829917711496286 0.505155167884681 1 1 1 + 29 0.155516851405914 0.654006435255814 0.769717868106481 1 1 1 + 29 0.999312962538843 0.849243668403610 0.728024807089429 1 1 1 + 29 0.335683854530930 0.011694547387062 0.015924530348685 1 1 1 + 29 0.506474542148496 0.159308356047321 0.972621209348155 1 1 1 + 29 0.506251887228439 0.000225068363134 0.239603085057508 1 1 1 + 29 0.325546949321173 0.164392480029561 0.271234772635238 1 1 1 + 29 0.344221063595484 0.008959341446908 0.494773069809617 1 1 1 + 29 0.511238630668955 0.175623923372103 0.494167648827620 1 1 1 + 29 0.513825773107688 0.995106022865697 0.722171462654940 1 1 1 + 29 0.343094167036950 0.157403408425171 0.744383056502129 1 1 1 + 29 0.327650288416659 0.316655313636620 0.018702725197418 1 1 1 + 29 0.501362330510301 0.493990826376649 0.016250894765915 1 1 1 + 29 0.505534582968509 0.328532591870338 0.224903826418091 1 1 1 + 29 0.331564548876668 0.502782510565577 0.258438576304225 1 1 1 + 29 0.346350015626136 0.337225853785841 0.499233027851091 1 1 1 + 29 0.493948685435702 0.491461038031737 0.507046781362680 1 1 1 + 29 0.502786647152651 0.337616961758479 0.773553480516201 1 1 1 + 29 0.334518648646663 0.494648910328958 0.792195434802495 1 1 1 + 29 0.338456548911905 0.676095689307196 0.028322849810403 1 1 1 + 29 0.506982920595314 0.829930443873805 0.016707003817338 1 1 1 + 29 0.497339355749189 0.667176214912776 0.272242846205411 1 1 1 + 29 0.333709591879895 0.842523577847496 0.263782125096522 1 1 1 + 29 0.338739148909837 0.654466503912620 0.530805069503406 1 1 1 + 29 0.500405625792496 0.835911076549226 0.500468567174941 1 1 1 + 29 0.495406806452817 0.660434868807094 0.772729631876873 1 1 1 + 29 0.348332567933155 0.834112746356970 0.766705954954747 1 1 1 + 29 0.661500161050882 0.002332996059007 0.980791835010222 1 1 1 + 29 0.837680802237247 0.157355618009955 0.001703669566891 1 1 1 + 29 0.819503072473145 0.008283309166193 0.233595328844221 1 1 1 + 29 0.653030975196550 0.164741142228465 0.240156143534873 1 1 1 + 29 0.676813933391290 0.007946058684268 0.489644338055143 1 1 1 + 29 0.824712679959478 0.175516834478407 0.502679681518666 1 1 1 + 29 0.822775809411741 0.992600641093572 0.741236959947380 1 1 1 + 29 0.677611019157160 0.180678657795504 0.754751335773250 1 1 1 + 29 0.679577162741991 0.332923230426657 0.995794666843894 1 1 1 + 29 0.847446569963980 0.499502087381102 0.020739153507011 1 1 1 + 29 0.819048575615795 0.323194750479507 0.254327971251068 1 1 1 + 29 0.659965500864232 0.507222659386228 0.238268495798156 1 1 1 + 29 0.662594632955232 0.346469690265610 0.513356353776819 1 1 1 + 29 0.836672948881467 0.495549361722322 0.478256770968058 1 1 1 + 29 0.834883991894739 0.340540379271630 0.756981107072848 1 1 1 + 29 0.668548635382470 0.511396920817543 0.740838301905627 1 1 1 + 29 0.674817448284816 0.665048323382417 0.989754578180084 1 1 1 + 29 0.830915834798508 0.842728598152555 0.016360081238867 1 1 1 + 29 0.828338293543129 0.673683417753581 0.240583944423617 1 1 1 + 29 0.664646140045656 0.838392841361237 0.266307405210811 1 1 1 + 29 0.672915635255275 0.660787211539881 0.494823067139061 1 1 1 + 29 0.834560180325668 0.821970818580749 0.497049759130888 1 1 1 + 29 0.833131068453766 0.673189500996520 0.764445979281040 1 1 1 + 29 0.664267225422890 0.831428179528039 0.754846263341508 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001571794008257 -0.001408591039445 -0.001192113231701 1 1 1 + 29 0.156115790781148 0.172241493070704 -0.013981480912726 1 1 1 + 29 0.158776050305147 -0.012430998127358 0.243064864805853 1 1 1 + 29 0.007468431565976 0.167315522242889 0.261529908345054 1 1 1 + 29 -0.019947978971875 -0.001081762580886 0.481473801320028 1 1 1 + 29 0.164234972832077 0.155593760971972 0.501725137085840 1 1 1 + 29 0.174747040387595 -0.008034277152488 0.738046735055818 1 1 1 + 29 0.002726272847213 0.161274375931515 0.733413077416289 1 1 1 + 29 -0.004036164085117 0.316929010336955 0.016449083196241 1 1 1 + 29 0.151299691805732 0.485015137235113 0.020734763149380 1 1 1 + 29 0.169368031079296 0.335349672586311 0.283342612403571 1 1 1 + 29 0.005841473151355 0.510452714281462 0.263240812691603 1 1 1 + 29 0.000298199623725 0.333291154240060 0.504330448646550 1 1 1 + 29 0.162795397795816 0.499839475880907 0.528240779129810 1 1 1 + 29 0.186686351801837 0.332141707661916 0.738959957710096 1 1 1 + 29 -0.009174702124680 0.489434667902782 0.762475932666166 1 1 1 + 29 -0.005573802078845 0.678936227068600 -0.004541731156594 1 1 1 + 29 0.162804298124205 0.828052416360929 -0.004203941380575 1 1 1 + 29 0.174547991772094 0.667870944611255 0.275583441281554 1 1 1 + 29 -0.002442189231626 0.825008620205209 0.265041023326092 1 1 1 + 29 -0.001976120227358 0.659817229486264 0.520426165355608 1 1 1 + 29 0.181065150970720 0.829917711496287 0.505155167884680 1 1 1 + 29 0.155516851405913 0.654006435255814 0.769717868106481 1 1 1 + 29 -0.000687037461157 0.849243668403610 0.728024807089430 1 1 1 + 29 0.335683854530929 0.011694547387061 0.015924530348685 1 1 1 + 29 0.506474542148496 0.159308356047320 -0.027378790651845 1 1 1 + 29 0.506251887228439 0.000225068363133 0.239603085057509 1 1 1 + 29 0.325546949321173 0.164392480029561 0.271234772635238 1 1 1 + 29 0.344221063595484 0.008959341446909 0.494773069809617 1 1 1 + 29 0.511238630668954 0.175623923372102 0.494167648827620 1 1 1 + 29 0.513825773107688 -0.004893977134303 0.722171462654940 1 1 1 + 29 0.343094167036949 0.157403408425171 0.744383056502130 1 1 1 + 29 0.327650288416659 0.316655313636620 0.018702725197418 1 1 1 + 29 0.501362330510302 0.493990826376650 0.016250894765916 1 1 1 + 29 0.505534582968509 0.328532591870339 0.224903826418091 1 1 1 + 29 0.331564548876668 0.502782510565577 0.258438576304224 1 1 1 + 29 0.346350015626135 0.337225853785841 0.499233027851091 1 1 1 + 29 0.493948685435703 0.491461038031737 0.507046781362680 1 1 1 + 29 0.502786647152651 0.337616961758479 0.773553480516201 1 1 1 + 29 0.334518648646663 0.494648910328957 0.792195434802495 1 1 1 + 29 0.338456548911906 0.676095689307196 0.028322849810403 1 1 1 + 29 0.506982920595314 0.829930443873805 0.016707003817338 1 1 1 + 29 0.497339355749189 0.667176214912775 0.272242846205411 1 1 1 + 29 0.333709591879895 0.842523577847496 0.263782125096522 1 1 1 + 29 0.338739148909837 0.654466503912618 0.530805069503406 1 1 1 + 29 0.500405625792496 0.835911076549226 0.500468567174941 1 1 1 + 29 0.495406806452817 0.660434868807094 0.772729631876872 1 1 1 + 29 0.348332567933154 0.834112746356971 0.766705954954747 1 1 1 + 29 0.661500161050880 0.002332996059007 -0.019208164989777 1 1 1 + 29 0.837680802237247 0.157355618009954 0.001703669566890 1 1 1 + 29 0.819503072473146 0.008283309166193 0.233595328844221 1 1 1 + 29 0.653030975196549 0.164741142228466 0.240156143534873 1 1 1 + 29 0.676813933391291 0.007946058684268 0.489644338055143 1 1 1 + 29 0.824712679959478 0.175516834478407 0.502679681518667 1 1 1 + 29 0.822775809411740 -0.007399358906427 0.741236959947381 1 1 1 + 29 0.677611019157160 0.180678657795505 0.754751335773249 1 1 1 + 29 0.679577162741991 0.332923230426658 -0.004205333156106 1 1 1 + 29 0.847446569963981 0.499502087381102 0.020739153507012 1 1 1 + 29 0.819048575615795 0.323194750479507 0.254327971251068 1 1 1 + 29 0.659965500864231 0.507222659386228 0.238268495798156 1 1 1 + 29 0.662594632955232 0.346469690265611 0.513356353776820 1 1 1 + 29 0.836672948881467 0.495549361722322 0.478256770968058 1 1 1 + 29 0.834883991894740 0.340540379271631 0.756981107072849 1 1 1 + 29 0.668548635382470 0.511396920817543 0.740838301905627 1 1 1 + 29 0.674817448284815 0.665048323382418 -0.010245421819915 1 1 1 + 29 0.830915834798509 0.842728598152554 0.016360081238867 1 1 1 + 29 0.828338293543129 0.673683417753580 0.240583944423617 1 1 1 + 29 0.664646140045655 0.838392841361237 0.266307405210810 1 1 1 + 29 0.672915635255275 0.660787211539881 0.494823067139060 1 1 1 + 29 0.834560180325668 0.821970818580749 0.497049759130888 1 1 1 + 29 0.833131068453766 0.673189500996520 0.764445979281040 1 1 1 + 29 0.664267225422890 0.831428179528038 0.754846263341508 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.205769386918467 0.063196524189900 0.125086165138232 + 29 -0.695911513314849 0.873263764953490 -0.341008991979991 + 29 -0.230924832452120 -0.650392863532997 -0.425469804234697 + 29 0.600331129650767 0.232089205947277 0.286835372420584 + 29 -0.563066934029312 -0.287590613756683 -0.222785581551249 + 29 -0.140686066269079 -0.129844697232260 -0.257643355621091 + 29 0.039592555794751 -0.422014138822203 -0.693427494860732 + 29 0.542400519019430 0.044175998452002 -0.491375757827648 + 29 0.169541852096679 -0.913123706989221 0.357216333938086 + 29 -0.726905818875421 -0.406706446006662 0.550565072633396 + 29 0.102306450993113 0.030886532674792 0.706927857745497 + 29 0.068214252807630 0.343481915647258 0.044493922489797 + 29 0.173682874269756 0.041513615231829 -0.051974890614400 + 29 -0.488762112558068 -0.069810404471904 0.628968323701679 + 29 0.963766223347566 0.523317905613193 -0.462795372828861 + 29 -0.540811990742415 -0.445323840978569 0.076829750555621 + 29 -0.161222570315004 0.474849084597640 -0.414635284383493 + 29 -0.311613916071424 -0.351425790097896 -0.099997079757255 + 29 0.293669526800328 0.049166399542442 0.482344412771290 + 29 -0.427423814959743 -0.081873432086203 0.386074198479276 + 29 -0.076988078294859 -0.399214340991697 0.231966220843843 + 29 0.444286987991257 -0.040433876008356 -0.501742439896447 + 29 -0.795442013486483 -0.484908835016946 0.038492447554369 + 29 -0.201038286494591 0.892239482245206 -0.802583418065201 + 29 0.389479075772688 0.590764895386037 0.561471622162765 + 29 0.296855264038551 -0.318407278210671 -0.811155446651762 + 29 0.386935271700220 -0.241603152342152 -0.583717621693582 + 29 -0.448937765660911 -0.169484771745055 0.741401376911208 + 29 0.313993686088437 0.772698136314980 -0.219499874362457 + 29 0.305551883408114 0.157797835189449 -0.469991891859252 + 29 0.408725453881957 -0.700061619630343 -0.784555148250607 + 29 0.396201177717992 -0.496295842348348 -0.009465899536940 + 29 -0.069345230608828 -0.480291770531500 0.341719919360882 + 29 0.124503482824094 -0.779584766426864 0.385031033710759 + 29 0.291896625884616 0.018425333858514 -0.986480921082487 + 29 0.041912282693010 0.364562629682223 0.194824436815930 + 29 0.318553770896335 0.451177101200804 -0.275933375968723 + 29 -0.606379518422829 -0.687012454898443 -0.009893494290036 + 29 0.189212090084337 0.078481151528148 0.673062654156203 + 29 0.285766940267040 -0.426978950568766 0.467661885411081 + 29 0.464884414687275 0.544658149467564 0.607706240074028 + 29 0.128501406515579 -0.121876128458787 0.271306995655205 + 29 -0.088234726559163 -0.036005609514144 0.361562879002205 + 29 -0.286137628846461 0.380015603303011 0.569727221924983 + 29 0.448387140535304 -0.503427550048999 0.212652838158961 + 29 -0.104242924810998 0.514222892388268 -0.059028038134120 + 29 -0.463916732537921 -0.171047785881124 0.364160985606623 + 29 0.668223094691806 -0.138980006091155 0.171578932937223 + 29 -0.277077145063084 0.219311946506076 -0.486881975520087 + 29 0.152210374215356 -0.505728429719365 0.491810345127257 + 29 -0.776147252841105 0.172017773974341 -0.703881744918133 + 29 -0.957602830096289 -0.226715989784103 0.230604692481072 + 29 0.559398059247289 0.366850705121341 -0.330016729981934 + 29 -0.470099337884638 0.158517973799431 0.149478116726799 + 29 -0.610274103468441 -0.565131850662461 -0.272179255394603 + 29 0.490852683444400 0.814256666330721 0.460696071025921 + 29 0.476269295552081 -0.481427032092749 -0.218175080938500 + 29 0.631087631876251 0.134651070108180 0.249339045896960 + 29 -0.686402230152582 -0.355320549888747 0.100234207823137 + 29 -0.629476223548692 0.558799107561169 -0.609296510729162 + 29 -0.149703199296462 0.378092796662632 0.540661615512061 + 29 0.342336777501423 -0.270434642272289 -0.673885703022334 + 29 -0.100339162181101 0.317621737040925 0.261459907102078 + 29 -0.165333823983496 0.671547386526120 -0.646546970203290 + 29 0.577993266917555 -0.093171945774438 -0.740371966260452 + 29 0.120443563735833 0.266800040987840 0.763504713574339 + 29 -0.241200160816321 0.580793077149323 -0.385381051882655 + 29 -0.142159174483046 0.459122419453297 0.548994881884519 + 29 0.464188051400736 -0.308985300026349 -0.368868655344451 + 29 0.530004714141200 -0.504181517828245 -0.267031427646552 + 29 -0.346925613708231 0.227571090021436 0.549138312125869 + 29 -0.043198579991497 0.508948821962055 0.500716709409708 + Velocity (bohr/fs) + 29 0.000912185532585 -0.000170704406278 -0.002030192569621 + 29 -0.000420068078302 -0.002959441987461 -0.000477135175040 + 29 0.000380386963362 -0.000740529596761 -0.000419370608380 + 29 -0.001193460349593 0.001023109335612 -0.000224494373668 + 29 -0.002645227982094 -0.000108235315039 -0.000636448324626 + 29 0.001099265159755 -0.001740647089071 0.001990255532980 + 29 0.000671730389517 -0.000305356278745 0.001406068382539 + 29 -0.001843335508516 -0.002267175945067 0.000052494368650 + 29 -0.001005440922754 -0.000855400749879 0.001959677984113 + 29 -0.000283820981731 -0.001356733471863 0.000524277787965 + 29 -0.001738439822253 0.000398236586750 0.002496686905304 + 29 0.000397392860616 0.000455749445127 0.001851884142523 + 29 -0.000777006983892 -0.000664331044562 -0.000971448862507 + 29 0.001292453393115 0.001263365628198 0.002371514318793 + 29 0.001214122347898 -0.002266117837069 0.000280883175374 + 29 0.000796223628503 0.000384620230419 0.002264917173862 + 29 -0.000920305982193 0.000328752880621 0.001366630115706 + 29 0.000939387596124 0.000971968827508 0.000199471705808 + 29 0.000590043307428 0.000548295735292 0.001791531103411 + 29 0.001810482270768 -0.001845326673489 0.000693706310016 + 29 0.000525434429245 -0.000233502606202 0.002312762405175 + 29 0.000816225375811 -0.001380391635954 0.003165520805434 + 29 0.001221492713093 -0.001636075174147 0.002105507758933 + 29 0.001028200026054 0.001039532680594 -0.000255360679221 + 29 -0.001425445962353 -0.000397006140704 0.000766701985189 + 29 -0.000769843069811 0.000425738095310 -0.000803637368688 + 29 -0.000964008072796 0.002966493330279 0.001306585097267 + 29 0.000874767836390 -0.001301030648787 0.000832577847508 + 29 0.001677862277082 0.000632875665129 -0.000717918970079 + 29 0.000216946772812 0.001024960357778 0.001211541111636 + 29 0.001208859349998 0.001905522085536 -0.001431711033494 + 29 0.001226028466272 0.000614507832042 -0.001913261169977 + 29 0.000227221954485 -0.001153473039958 0.000691587270580 + 29 -0.000369804951249 0.001444532353300 0.000742195758686 + 29 -0.000331589809745 -0.001260490512916 0.000015673546301 + 29 -0.000328790259060 -0.000577993576949 -0.000274303186676 + 29 0.001966213792759 -0.002074699646631 0.001882849164304 + 29 0.001437946208079 0.001798901617863 -0.000266607594051 + 29 -0.001101932488329 -0.000499699935882 0.002579152340241 + 29 -0.002042982484512 0.000142788201627 0.005683010183347 + 29 -0.001700277794914 -0.000266069483976 0.001948336816414 + 29 0.000676191403804 -0.000784756605553 0.000278477852072 + 29 0.000974237549648 -0.000239244759863 0.002615681187598 + 29 0.000236830935545 0.000729059696007 -0.001117409395343 + 29 -0.001145452828548 -0.000607073511016 0.004365382402943 + 29 0.001766276750855 -0.002234545352698 0.001411107423783 + 29 0.001851713555881 0.000255374431486 0.001853057865991 + 29 0.000660385335189 0.000264194588661 0.002370218932638 + 29 0.000991249813301 -0.000373517957363 -0.000410585220887 + 29 0.001059576903233 -0.000850743134566 -0.002523215572182 + 29 -0.001088883716602 0.000929807145206 0.000799675780601 + 29 0.000808620641730 -0.000097375880930 -0.002016656888137 + 29 0.000363720657625 0.000219587931584 -0.000312946258324 + 29 -0.000847445561526 0.002359185259683 -0.000039162822313 + 29 0.000943960687858 0.001453504400318 -0.000121619726035 + 29 0.001840926847714 -0.000009877872001 -0.002269712069576 + 29 0.000965580274951 0.002907476639271 -0.000724591471373 + 29 0.000330832915415 0.000030353717271 0.002463198763413 + 29 -0.000041025619484 -0.000537381774240 0.002038172796752 + 29 0.001309253182696 -0.000454367086269 0.000874208704521 + 29 0.001234652610269 0.001408754890900 -0.001130376455872 + 29 -0.001045406391225 -0.000432130662325 -0.001629507389605 + 29 -0.000807398374260 -0.000672781417662 0.000091112130435 + 29 0.001813342910681 0.000136489409715 0.002088295714529 + 29 -0.001062208241067 -0.000001194122300 0.001707951115875 + 29 -0.001583613150409 0.001724469282119 -0.000633520248580 + 29 -0.000354499892434 -0.001458608629447 -0.000454532039267 + 29 0.001619383600647 -0.001541641080050 0.000515844536666 + 29 -0.001524400208967 0.000625535574951 0.000539616660964 + 29 -0.003096652058072 0.000183913278207 0.000357839320783 + 29 0.001603379313482 0.000184649783119 -0.000081989762863 + 29 -0.000992289904452 -0.003829141183116 -0.002302812912539 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459079E+06 + 29 0.1661619256E+03 -0.1678735680E+04 0.1899761472E+02 + 29 0.1662301993E+03 -0.1678745227E+04 0.1899903401E+02 + 29 0.1661790348E+03 -0.1678617426E+04 0.1899952723E+02 + 29 0.1661971929E+03 -0.1678360429E+04 0.1900216714E+02 + 29 0.1662203312E+03 -0.1678469393E+04 0.1900055608E+02 + 29 0.1662439048E+03 -0.1678195820E+04 0.1900363119E+02 + 29 0.1661707787E+03 -0.1678632760E+04 0.1900239768E+02 + 29 0.1661791683E+03 -0.1678985737E+04 0.1899345244E+02 + 29 0.1662611628E+03 -0.1678584893E+04 0.1899944342E+02 + 29 0.1661856561E+03 -0.1679082813E+04 0.1899463456E+02 + 29 0.1662050273E+03 -0.1678314381E+04 0.1900205986E+02 + 29 0.1662561267E+03 -0.1678515495E+04 0.1900119789E+02 + 29 0.1661736151E+03 -0.1678380102E+04 0.1900040903E+02 + 29 0.1662560877E+03 -0.1678235640E+04 0.1900293856E+02 + 29 0.1662452022E+03 -0.1678763758E+04 0.1899725966E+02 + 29 0.1662316126E+03 -0.1678361931E+04 0.1900217879E+02 + 29 0.1662443167E+03 -0.1678483933E+04 0.1900076400E+02 + 29 0.1661366649E+03 -0.1678647785E+04 0.1900223167E+02 + 29 0.1661897197E+03 -0.1678715675E+04 0.1899710209E+02 + 29 0.1662149378E+03 -0.1678583045E+04 0.1899689859E+02 + 29 0.1662013590E+03 -0.1678455792E+04 0.1899919070E+02 + 29 0.1662318781E+03 -0.1678841970E+04 0.1899639911E+02 + 29 0.1662026712E+03 -0.1678782727E+04 0.1899927457E+02 + 29 0.1662016019E+03 -0.1678518638E+04 0.1900022870E+02 + 29 0.1661749834E+03 -0.1679094273E+04 0.1899305370E+02 + 29 0.1662659105E+03 -0.1678121080E+04 0.1900437438E+02 + 29 0.1662309659E+03 -0.1678232831E+04 0.1899984340E+02 + 29 0.1662675078E+03 -0.1678605200E+04 0.1899875365E+02 + 29 0.1662739942E+03 -0.1678014816E+04 0.1900641083E+02 + 29 0.1661634981E+03 -0.1678638640E+04 0.1899632648E+02 + 29 0.1662672954E+03 -0.1678263150E+04 0.1900161612E+02 + 29 0.1661590206E+03 -0.1678495660E+04 0.1900099616E+02 + 29 0.1661587603E+03 -0.1678537155E+04 0.1900095622E+02 + 29 0.1662923041E+03 -0.1678159149E+04 0.1900654666E+02 + 29 0.1662322756E+03 -0.1678496725E+04 0.1899736314E+02 + 29 0.1661754261E+03 -0.1678614537E+04 0.1899713827E+02 + 29 0.1662763772E+03 -0.1678557033E+04 0.1899800031E+02 + 29 0.1662773716E+03 -0.1678452793E+04 0.1900160520E+02 + 29 0.1661931448E+03 -0.1678485542E+04 0.1899697544E+02 + 29 0.1661971392E+03 -0.1678481381E+04 0.1900029883E+02 + 29 0.1661929189E+03 -0.1678498572E+04 0.1900276305E+02 + 29 0.1661925184E+03 -0.1678513080E+04 0.1899851214E+02 + 29 0.1661911509E+03 -0.1678487193E+04 0.1899823694E+02 + 29 0.1662478966E+03 -0.1678309409E+04 0.1900190597E+02 + 29 0.1661935587E+03 -0.1678689214E+04 0.1899800717E+02 + 29 0.1662189955E+03 -0.1678441040E+04 0.1900058756E+02 + 29 0.1661984260E+03 -0.1678392646E+04 0.1900119817E+02 + 29 0.1661531772E+03 -0.1678900896E+04 0.1899555270E+02 + 29 0.1662441077E+03 -0.1678026813E+04 0.1900297864E+02 + 29 0.1662355196E+03 -0.1678429508E+04 0.1899939521E+02 + 29 0.1663100091E+03 -0.1678330731E+04 0.1899980494E+02 + 29 0.1662923973E+03 -0.1678070397E+04 0.1900364702E+02 + 29 0.1662642406E+03 -0.1678273428E+04 0.1899985597E+02 + 29 0.1661921887E+03 -0.1678403691E+04 0.1900050565E+02 + 29 0.1661801527E+03 -0.1678415160E+04 0.1900020880E+02 + 29 0.1662525381E+03 -0.1678118203E+04 0.1900317222E+02 + 29 0.1662367659E+03 -0.1678220915E+04 0.1900100236E+02 + 29 0.1661598843E+03 -0.1678494618E+04 0.1899923183E+02 + 29 0.1662046337E+03 -0.1678689560E+04 0.1899831594E+02 + 29 0.1661785811E+03 -0.1678389721E+04 0.1900213987E+02 + 29 0.1662064301E+03 -0.1678424253E+04 0.1899946635E+02 + 29 0.1661896536E+03 -0.1678639739E+04 0.1899683130E+02 + 29 0.1662234885E+03 -0.1678217961E+04 0.1900493661E+02 + 29 0.1662132530E+03 -0.1678662654E+04 0.1899720975E+02 + 29 0.1662416119E+03 -0.1678353298E+04 0.1900057544E+02 + 29 0.1662217930E+03 -0.1678473541E+04 0.1899802555E+02 + 29 0.1662356331E+03 -0.1678001239E+04 0.1900528764E+02 + 29 0.1662076211E+03 -0.1678335425E+04 0.1899951768E+02 + 29 0.1661834303E+03 -0.1678535016E+04 0.1899884755E+02 + 29 0.1662336984E+03 -0.1678081456E+04 0.1900414959E+02 + 29 0.1662394814E+03 -0.1678590686E+04 0.1899821302E+02 + 29 0.1661827274E+03 -0.1678453431E+04 0.1899902185E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6300000000E+02, Etot,Ep,Ek (eV) = -0.3576779618E+06 -0.3576783710E+06 0.4091501655E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6300000000E+02 0.43963E+02 0.30000E+03 0.29478E+03 0.10000E+03 0.18571E+05 + TOTAL MOMENTUM + 0.68915E+00 -0.63937E+00 0.29007E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1351211195E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.724997E+03 -0.181640E+01 0.295596E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.181642E+01 0.725303E+03 -0.323275E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.295557E+00 -0.323303E+00 0.726230E+03 + Pressure Internal(Hartree/bohr^3) + -0.4618877289E-02 0.1157216303E-04 -0.1883087982E-05 + 0.1157216303E-04 -0.4620831312E-02 0.2059639856E-05 + -0.1883087982E-05 0.2059639856E-05 -0.4626732217E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998474142951123 0.998582639886075 0.998658017708030 1 1 1 + 29 0.156100161791814 0.172091020552520 0.985987179594417 1 1 1 + 29 0.158796220402732 0.987537421765109 0.243038637530118 1 1 1 + 29 0.007406015963959 0.167363810562803 0.261510474460324 1 1 1 + 29 0.979926914052132 0.998914967116352 0.481429564958718 1 1 1 + 29 0.164289581257853 0.155509754613571 0.501873473275392 1 1 1 + 29 0.174779532634265 0.991953775792670 0.738156891754896 1 1 1 + 29 0.002632559308014 0.161163467911320 0.733422069361094 1 1 1 + 29 0.995913602854714 0.316893662487876 0.016588736803170 1 1 1 + 29 0.151290925931231 0.484951794028341 0.020767355656761 1 1 1 + 29 0.169282510091910 0.335368883863820 0.283517895499813 1 1 1 + 29 0.005860382417995 0.510472546738623 0.263375856585841 1 1 1 + 29 0.000259081284864 0.333258456172912 0.504259908387335 1 1 1 + 29 0.162861862900564 0.499901594306426 0.528407720000858 1 1 1 + 29 0.186738845216851 0.332027502946387 0.738985362255653 1 1 1 + 29 0.990867919208237 0.489456542762456 0.762640861004020 1 1 1 + 29 0.994382429415881 0.678948946258210 0.995562617315337 1 1 1 + 29 0.162852301734723 0.828102287588011 0.995811703008979 1 1 1 + 29 0.174574723563232 0.667897348459870 0.275709479241883 1 1 1 + 29 0.997649118159074 0.824919172047848 0.265087737872608 1 1 1 + 29 0.998050049967227 0.659808628330319 0.520592968559730 1 1 1 + 29 0.181101864031983 0.829850654611134 0.505392061964100 1 1 1 + 29 0.155581997969653 0.653930011453300 0.769871533635055 1 1 1 + 29 0.999364525954646 0.849288144675665 0.728014534108821 1 1 1 + 29 0.335611595473366 0.011671051944245 0.015974747747390 1 1 1 + 29 0.506434912539355 0.159331349842499 0.972570906469296 1 1 1 + 29 0.506202156204300 0.000371470730335 0.239704812136131 1 1 1 + 29 0.325592760234319 0.164330196426119 0.271287924390076 1 1 1 + 29 0.344300720271867 0.008984815201556 0.494722837450972 1 1 1 + 29 0.511247078710887 0.175672821148990 0.494261229033263 1 1 1 + 29 0.513881888483721 0.995203871802117 0.722074922107645 1 1 1 + 29 0.343151207492918 0.157436854057739 0.744243154216760 1 1 1 + 29 0.327661857546460 0.316602400278593 0.018749749615912 1 1 1 + 29 0.501343420321227 0.494066742637744 0.016301168427614 1 1 1 + 29 0.505516367255618 0.328470972787442 0.224915313825323 1 1 1 + 29 0.331548216660550 0.502751766773284 0.258416462174018 1 1 1 + 29 0.346443707045727 0.337121491126213 0.499373696376880 1 1 1 + 29 0.494023070022547 0.491553594528057 0.507027376249636 1 1 1 + 29 0.502731569500113 0.337592036532101 0.773735152943688 1 1 1 + 29 0.334416989150805 0.494658859735460 0.792606382848910 1 1 1 + 29 0.338370355829922 0.676078903528720 0.028459047846078 1 1 1 + 29 0.507015009155098 0.829893012895292 0.016724537335005 1 1 1 + 29 0.497387498433840 0.667164795483110 0.272430456813149 1 1 1 + 29 0.333723144739806 0.842556487855893 0.263694387464124 1 1 1 + 29 0.338680137058228 0.654440407158922 0.531122274145484 1 1 1 + 29 0.500492518277051 0.835798475586844 0.500572442689670 1 1 1 + 29 0.495500380241036 0.660448522007202 0.772861410838060 1 1 1 + 29 0.348360113774689 0.834126605735237 0.766877595491546 1 1 1 + 29 0.661550453300398 0.002313242203660 0.980766894334580 1 1 1 + 29 0.837731427753983 0.157317650435594 0.001513879820964 1 1 1 + 29 0.819455377447462 0.008327465726867 0.233661222784838 1 1 1 + 29 0.653077113885738 0.164737976279220 0.240006158870287 1 1 1 + 29 0.676827767568394 0.007954207204440 0.489624897744814 1 1 1 + 29 0.824674624268899 0.175630814520758 0.502675248945324 1 1 1 + 29 0.822826123191255 0.992675496408768 0.741230913553398 1 1 1 + 29 0.677697394672379 0.180672485781517 0.754580422110222 1 1 1 + 29 0.679620938264430 0.333068429715184 0.995743932342998 1 1 1 + 29 0.847458298806085 0.499502627160916 0.020916782677649 1 1 1 + 29 0.819051370946946 0.323171018494482 0.254476062401742 1 1 1 + 29 0.660033768841187 0.507196589094351 0.238338852168914 1 1 1 + 29 0.662655908980196 0.346535771181960 0.513267971961084 1 1 1 + 29 0.836619558675807 0.495530170991883 0.478144596753671 1 1 1 + 29 0.834845305882709 0.340505339487730 0.756985033458013 1 1 1 + 29 0.668638250800631 0.511398886290275 0.740997888686850 1 1 1 + 29 0.674761591635388 0.665048916228740 0.989887317013005 1 1 1 + 29 0.830837739953205 0.842810858247645 0.016305720628833 1 1 1 + 29 0.828322685568384 0.673608203996610 0.240554724016498 1 1 1 + 29 0.664726131627416 0.838314427296526 0.266339397080178 1 1 1 + 29 0.672838026850084 0.660819886184089 0.494866419760990 1 1 1 + 29 0.834405413052545 0.821983313688529 0.497078742846904 1 1 1 + 29 0.833211710238187 0.673196918440185 0.764434223552384 1 1 1 + 29 0.664219120567791 0.831237826486872 0.754672508043118 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001525857048877 -0.001417360113925 -0.001341982291970 1 1 1 + 29 0.156100161791814 0.172091020552520 -0.014012820405583 1 1 1 + 29 0.158796220402732 -0.012462578234892 0.243038637530119 1 1 1 + 29 0.007406015963958 0.167363810562803 0.261510474460324 1 1 1 + 29 -0.020073085947870 -0.001085032883649 0.481429564958717 1 1 1 + 29 0.164289581257852 0.155509754613571 0.501873473275391 1 1 1 + 29 0.174779532634264 -0.008046224207330 0.738156891754897 1 1 1 + 29 0.002632559308014 0.161163467911320 0.733422069361094 1 1 1 + 29 -0.004086397145285 0.316893662487876 0.016588736803171 1 1 1 + 29 0.151290925931231 0.484951794028341 0.020767355656761 1 1 1 + 29 0.169282510091910 0.335368883863820 0.283517895499813 1 1 1 + 29 0.005860382417995 0.510472546738623 0.263375856585840 1 1 1 + 29 0.000259081284864 0.333258456172913 0.504259908387334 1 1 1 + 29 0.162861862900564 0.499901594306426 0.528407720000858 1 1 1 + 29 0.186738845216852 0.332027502946388 0.738985362255654 1 1 1 + 29 -0.009132080791763 0.489456542762455 0.762640861004020 1 1 1 + 29 -0.005617570584119 0.678948946258210 -0.004437382684662 1 1 1 + 29 0.162852301734724 0.828102287588011 -0.004188296991022 1 1 1 + 29 0.174574723563231 0.667897348459870 0.275709479241884 1 1 1 + 29 -0.002350881840927 0.824919172047848 0.265087737872607 1 1 1 + 29 -0.001949950032772 0.659808628330321 0.520592968559730 1 1 1 + 29 0.181101864031983 0.829850654611134 0.505392061964099 1 1 1 + 29 0.155581997969652 0.653930011453300 0.769871533635055 1 1 1 + 29 -0.000635474045354 0.849288144675665 0.728014534108822 1 1 1 + 29 0.335611595473365 0.011671051944244 0.015974747747390 1 1 1 + 29 0.506434912539354 0.159331349842498 -0.027429093530703 1 1 1 + 29 0.506202156204301 0.000371470730335 0.239704812136132 1 1 1 + 29 0.325592760234319 0.164330196426118 0.271287924390076 1 1 1 + 29 0.344300720271867 0.008984815201557 0.494722837450971 1 1 1 + 29 0.511247078710886 0.175672821148989 0.494261229033264 1 1 1 + 29 0.513881888483721 -0.004796128197884 0.722074922107645 1 1 1 + 29 0.343151207492917 0.157436854057740 0.744243154216761 1 1 1 + 29 0.327661857546460 0.316602400278592 0.018749749615912 1 1 1 + 29 0.501343420321227 0.494066742637745 0.016301168427614 1 1 1 + 29 0.505516367255619 0.328470972787443 0.224915313825323 1 1 1 + 29 0.331548216660550 0.502751766773284 0.258416462174017 1 1 1 + 29 0.346443707045727 0.337121491126213 0.499373696376880 1 1 1 + 29 0.494023070022548 0.491553594528057 0.507027376249636 1 1 1 + 29 0.502731569500113 0.337592036532101 0.773735152943688 1 1 1 + 29 0.334416989150806 0.494658859735459 0.792606382848909 1 1 1 + 29 0.338370355829922 0.676078903528720 0.028459047846078 1 1 1 + 29 0.507015009155098 0.829893012895291 0.016724537335005 1 1 1 + 29 0.497387498433841 0.667164795483110 0.272430456813149 1 1 1 + 29 0.333723144739806 0.842556487855893 0.263694387464124 1 1 1 + 29 0.338680137058228 0.654440407158920 0.531122274145484 1 1 1 + 29 0.500492518277051 0.835798475586844 0.500572442689670 1 1 1 + 29 0.495500380241036 0.660448522007203 0.772861410838059 1 1 1 + 29 0.348360113774688 0.834126605735237 0.766877595491545 1 1 1 + 29 0.661550453300396 0.002313242203660 -0.019233105665420 1 1 1 + 29 0.837731427753983 0.157317650435593 0.001513879820963 1 1 1 + 29 0.819455377447463 0.008327465726867 0.233661222784838 1 1 1 + 29 0.653077113885737 0.164737976279220 0.240006158870287 1 1 1 + 29 0.676827767568394 0.007954207204441 0.489624897744814 1 1 1 + 29 0.824674624268900 0.175630814520758 0.502675248945325 1 1 1 + 29 0.822826123191255 -0.007324503591231 0.741230913553398 1 1 1 + 29 0.677697394672379 0.180672485781518 0.754580422110221 1 1 1 + 29 0.679620938264430 0.333068429715184 -0.004256067657002 1 1 1 + 29 0.847458298806086 0.499502627160916 0.020916782677649 1 1 1 + 29 0.819051370946947 0.323171018494482 0.254476062401742 1 1 1 + 29 0.660033768841187 0.507196589094350 0.238338852168915 1 1 1 + 29 0.662655908980196 0.346535771181960 0.513267971961085 1 1 1 + 29 0.836619558675807 0.495530170991883 0.478144596753671 1 1 1 + 29 0.834845305882709 0.340505339487731 0.756985033458014 1 1 1 + 29 0.668638250800631 0.511398886290275 0.740997888686850 1 1 1 + 29 0.674761591635388 0.665048916228741 -0.010112682986994 1 1 1 + 29 0.830837739953205 0.842810858247644 0.016305720628833 1 1 1 + 29 0.828322685568384 0.673608203996609 0.240554724016498 1 1 1 + 29 0.664726131627416 0.838314427296525 0.266339397080178 1 1 1 + 29 0.672838026850084 0.660819886184089 0.494866419760990 1 1 1 + 29 0.834405413052545 0.821983313688529 0.497078742846904 1 1 1 + 29 0.833211710238187 0.673196918440185 0.764434223552384 1 1 1 + 29 0.664219120567791 0.831237826486871 0.754672508043118 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.200053311413048 0.066253627390133 0.113430000718039 + 29 -0.695110951088656 0.862583803195598 -0.341350347672500 + 29 -0.223523122012499 -0.652724186355260 -0.432314503881903 + 29 0.591909333323771 0.242146500066222 0.281057520438470 + 29 -0.568563303057536 -0.286773100566392 -0.219029762804877 + 29 -0.131993532322958 -0.131794096620034 -0.247875588120681 + 29 0.035876554631955 -0.423039789204854 -0.690057336363391 + 29 0.536779672341161 0.036677934309312 -0.487156477649903 + 29 0.164023675364450 -0.914744793167265 0.363841729465918 + 29 -0.723233998996065 -0.404832885116492 0.544475384614438 + 29 0.088625527682384 0.034489550115606 0.707762804862451 + 29 0.063917931448985 0.341386025514576 0.046062522187132 + 29 0.170497181677018 0.036370401900326 -0.064753992843168 + 29 -0.482665104220100 -0.058009044822137 0.631419351462604 + 29 0.968203891200875 0.517322849307075 -0.460870276541806 + 29 -0.533440793216134 -0.437710809313256 0.082387091503665 + 29 -0.165809265715276 0.471662324179096 -0.410583326219319 + 29 -0.307268410267269 -0.344888403513185 -0.099945731089017 + 29 0.292363700942822 0.052016231357829 0.480978254112425 + 29 -0.416896147704602 -0.084956227156432 0.381213807057434 + 29 -0.074278411391805 -0.400471767912842 0.234862900515618 + 29 0.439418897998497 -0.045555120176168 -0.494097194713931 + 29 -0.790244787726450 -0.491789167819470 0.034342760760651 + 29 -0.194085695078606 0.894958079806042 -0.799381172967315 + 29 0.383426252665551 0.586075416424447 0.566143638696871 + 29 0.288866743871993 -0.310992670730287 -0.812370051218997 + 29 0.378048319352513 -0.225989608035730 -0.574892561580892 + 29 -0.442748106462418 -0.178246185790375 0.743352153461655 + 29 0.317437669680372 0.782158332957066 -0.225203755629386 + 29 0.295200379714610 0.156955290704373 -0.462286267578163 + 29 0.406252171792013 -0.690616321565937 -0.787573059512151 + 29 0.398761494699846 -0.488994611976792 -0.018578094772360 + 29 -0.061612383797962 -0.475486348958823 0.336929301910670 + 29 0.119248231709470 -0.774434839125555 0.378014805194675 + 29 0.287955227986802 0.013050561023349 -0.982124518682403 + 29 0.040823199787333 0.365127413917072 0.185031087678326 + 29 0.321751616823963 0.437540069558674 -0.266854275222579 + 29 -0.599991078095600 -0.676220322590698 -0.016413549609697 + 29 0.181991223298636 0.068671052640676 0.682274054771617 + 29 0.277824497750399 -0.426913874152929 0.478007884403665 + 29 0.455041300482261 0.541872940508577 0.610793440214301 + 29 0.127825548307959 -0.127789575542463 0.263306354072107 + 29 -0.077144378243612 -0.036444301526594 0.372275342669490 + 29 -0.287534883105089 0.381382133371645 0.559166653420753 + 29 0.439112458625707 -0.501420568271958 0.220819310012559 + 29 -0.093370465310354 0.504850161904340 -0.054224320852204 + 29 -0.452351265194061 -0.165462496339983 0.367669506011449 + 29 0.663841707211191 -0.140040069596564 0.174548545820906 + 29 -0.267161880557154 0.219101266524750 -0.482519740745576 + 29 0.157692359193097 -0.508349065189193 0.481526684096550 + 29 -0.780608795422456 0.172436460382070 -0.695473583065582 + 29 -0.952675157397082 -0.229962969337772 0.226817588832744 + 29 0.559294487481946 0.365324647620576 -0.329168453529091 + 29 -0.471958994902765 0.169047047794929 0.151109908137990 + 29 -0.601848285646768 -0.554778341112363 -0.270274011882521 + 29 0.503480364957749 0.810654072600624 0.446795446244535 + 29 0.477809025387215 -0.470180380865283 -0.221067226351172 + 29 0.627542395440810 0.137409273901943 0.256103692813675 + 29 -0.684901548735606 -0.354497727198744 0.114300159484428 + 29 -0.619912796705628 0.558516798841345 -0.606366039581398 + 29 -0.137038413876137 0.379249096031299 0.530546609686360 + 29 0.335744633537619 -0.276260206188555 -0.682099886555265 + 29 -0.110911427745176 0.308200645911491 0.260589656360802 + 29 -0.160965928425356 0.672139084963652 -0.639707532824686 + 29 0.568480548919003 -0.093620015795111 -0.735728080354559 + 29 0.112318766390882 0.273286421578107 0.757914950334060 + 29 -0.243868629864701 0.568724408532711 -0.390141945109182 + 29 -0.129991854977480 0.449371846302684 0.552438962614483 + 29 0.456411970280158 -0.300017333936844 -0.371375820964651 + 29 0.511791617430986 -0.500855581125446 -0.265801491829207 + 29 -0.338813208249605 0.227820299542979 0.542314328201081 + 29 -0.049279049262209 0.488987160025775 0.487609275669079 + Velocity (bohr/fs) + 29 0.000973218434877 -0.000189813514341 -0.002070527215018 + 29 -0.000221463734856 -0.003217686265994 -0.000380520595552 + 29 0.000446817514579 -0.000555512691942 -0.000297378756248 + 29 -0.001368324457035 0.000958028615145 -0.000306758739658 + 29 -0.002490540172040 -0.000026035252539 -0.000574870560000 + 29 0.001141727225622 -0.001708255479256 0.002068833284607 + 29 0.000662893911421 -0.000184852888055 0.001609045251131 + 29 -0.002003896824476 -0.002285565980424 0.000193244717316 + 29 -0.001056370658654 -0.000595331796195 0.001861932293913 + 29 -0.000076315743742 -0.001244186341902 0.000368510860755 + 29 -0.001771066067472 0.000390033201464 0.002300885787249 + 29 0.000379595573691 0.000358710545773 0.001844405613765 + 29 -0.000828779355508 -0.000677505927008 -0.000957579662198 + 29 0.001435887240098 0.001285504726353 0.002197509191897 + 29 0.000940167953615 -0.002422404932092 0.000414432707756 + 29 0.000952948775514 0.000512641894118 0.002248807580016 + 29 -0.000876068093390 0.000193742181721 0.001489278607478 + 29 0.001031113738107 0.001074917558128 0.000228794997214 + 29 0.000507605976988 0.000535396034225 0.001658474994407 + 29 0.001937201198340 -0.001826869774015 0.000585536350827 + 29 0.000548737807624 -0.000119302911334 0.002252598639886 + 29 0.000691694753370 -0.001372160782019 0.003318057900513 + 29 0.001452970136773 -0.001500632905051 0.002101333072842 + 29 0.001088042347582 0.000785857332189 -0.000025956542139 + 29 -0.001540753898248 -0.000567278207422 0.000606979009941 + 29 -0.000856298296438 0.000517440878540 -0.000572773361196 + 29 -0.001076799300465 0.003042538400222 0.001476955230557 + 29 0.001005496788403 -0.001254956153500 0.000621738773018 + 29 0.001592152055867 0.000411367739714 -0.000656169613062 + 29 0.000131280028800 0.000982799300284 0.001349108379065 + 29 0.001095376444243 0.002111024545522 -0.001210108031701 + 29 0.001115472560456 0.000757908182862 -0.001914947664751 + 29 0.000246716495886 -0.001019594740690 0.000596146421282 + 29 -0.000405931481378 0.001672126221542 0.000634780165863 + 29 -0.000415892358720 -0.001268778575599 0.000298565600666 + 29 -0.000341659774167 -0.000684560695005 -0.000329699527629 + 29 0.001880090008439 -0.002208586814770 0.001966460735441 + 29 0.001615570897107 0.002000142287674 -0.000263624332022 + 29 -0.001158558209926 -0.000522335301204 0.002392125440188 + 29 -0.002130061494008 0.000265900362548 0.005564116060458 + 29 -0.001837530371502 -0.000422974936621 0.001779085843961 + 29 0.000641382965171 -0.000751229576539 0.000202497634655 + 29 0.001000909383070 -0.000229550038943 0.002518059056188 + 29 0.000319962560500 0.000621841655649 -0.001282944794278 + 29 -0.001276388967041 -0.000464512585074 0.004316143428180 + 29 0.001799946129520 -0.002387639322650 0.001431594925295 + 29 0.001988893007945 0.000304486467114 0.001753445891424 + 29 0.000470969848072 0.000305072898112 0.002327568983451 + 29 0.001072406293988 -0.000437624148598 -0.000272530160283 + 29 0.001018216155961 -0.000707584104778 -0.002670600674862 + 29 -0.000868465171183 0.000883094425989 0.001003121313847 + 29 0.001085501227165 -0.000032052082803 -0.002088403082117 + 29 0.000204075787599 0.000115046475418 -0.000219170786030 + 29 -0.000714624247258 0.002319169363929 -0.000082467696580 + 29 0.001120936018794 0.001618753113583 -0.000044044477184 + 29 0.001703562798102 -0.000243371255624 -0.002406879290276 + 29 0.000831384876411 0.003052887640943 -0.000663646719965 + 29 0.000150983861527 -0.000008644679606 0.002397936495236 + 29 0.000155877958994 -0.000437001934954 0.002013437902593 + 29 0.001492674205669 -0.000616258171107 0.001051484297086 + 29 0.001279539542959 0.001304150150903 -0.001287662436414 + 29 -0.001145954864766 -0.000354873631956 -0.001439550229578 + 29 -0.000779458392263 -0.000764708216515 0.000016377303953 + 29 0.001865642292902 -0.000056160975504 0.002279340856703 + 29 -0.001230104578675 0.000025640199858 0.001925136614263 + 29 -0.001621786956432 0.001652022546336 -0.000854007353955 + 29 -0.000285865249717 -0.001628126507252 -0.000344464368707 + 29 0.001663323557902 -0.001676777287732 0.000359133826530 + 29 -0.001661224240585 0.000714904601184 0.000647585568814 + 29 -0.003255586375102 0.000328864401074 0.000435464704257 + 29 0.001706694912295 0.000119771708013 -0.000239052402320 + 29 -0.000981967336942 -0.003983962019127 -0.002451693152930 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459055E+06 + 29 0.1661626825E+03 -0.1678735310E+04 0.1899760452E+02 + 29 0.1662293207E+03 -0.1678747418E+04 0.1899900674E+02 + 29 0.1661790516E+03 -0.1678616227E+04 0.1899948820E+02 + 29 0.1661968937E+03 -0.1678359922E+04 0.1900217565E+02 + 29 0.1662200781E+03 -0.1678470927E+04 0.1900058739E+02 + 29 0.1662426323E+03 -0.1678192111E+04 0.1900356309E+02 + 29 0.1661713371E+03 -0.1678629150E+04 0.1900241947E+02 + 29 0.1661791001E+03 -0.1678981832E+04 0.1899341194E+02 + 29 0.1662612830E+03 -0.1678594865E+04 0.1899951432E+02 + 29 0.1661860952E+03 -0.1679086753E+04 0.1899473499E+02 + 29 0.1662043649E+03 -0.1678316636E+04 0.1900205193E+02 + 29 0.1662563170E+03 -0.1678516287E+04 0.1900119105E+02 + 29 0.1661734447E+03 -0.1678382827E+04 0.1900039609E+02 + 29 0.1662560208E+03 -0.1678233793E+04 0.1900293906E+02 + 29 0.1662452331E+03 -0.1678773205E+04 0.1899728373E+02 + 29 0.1662303725E+03 -0.1678368217E+04 0.1900217987E+02 + 29 0.1662439577E+03 -0.1678487919E+04 0.1900078198E+02 + 29 0.1661369458E+03 -0.1678641026E+04 0.1900218184E+02 + 29 0.1661902758E+03 -0.1678717185E+04 0.1899712770E+02 + 29 0.1662138099E+03 -0.1678585594E+04 0.1899684706E+02 + 29 0.1662012995E+03 -0.1678463435E+04 0.1899925752E+02 + 29 0.1662314834E+03 -0.1678844514E+04 0.1899638614E+02 + 29 0.1662033248E+03 -0.1678777353E+04 0.1899931342E+02 + 29 0.1662018215E+03 -0.1678523567E+04 0.1900024046E+02 + 29 0.1661751725E+03 -0.1679086461E+04 0.1899301524E+02 + 29 0.1662654908E+03 -0.1678119754E+04 0.1900436974E+02 + 29 0.1662294901E+03 -0.1678238899E+04 0.1899980004E+02 + 29 0.1662680463E+03 -0.1678599448E+04 0.1899872893E+02 + 29 0.1662748919E+03 -0.1678012523E+04 0.1900640152E+02 + 29 0.1661639751E+03 -0.1678633890E+04 0.1899634433E+02 + 29 0.1662664756E+03 -0.1678264302E+04 0.1900161750E+02 + 29 0.1661599858E+03 -0.1678488698E+04 0.1900101468E+02 + 29 0.1661589868E+03 -0.1678542729E+04 0.1900102089E+02 + 29 0.1662921390E+03 -0.1678163281E+04 0.1900659500E+02 + 29 0.1662317246E+03 -0.1678503329E+04 0.1899738053E+02 + 29 0.1661747794E+03 -0.1678617884E+04 0.1899709156E+02 + 29 0.1662753474E+03 -0.1678556298E+04 0.1899798350E+02 + 29 0.1662755663E+03 -0.1678454508E+04 0.1900152341E+02 + 29 0.1661932086E+03 -0.1678492725E+04 0.1899697030E+02 + 29 0.1661977281E+03 -0.1678480337E+04 0.1900031255E+02 + 29 0.1661930111E+03 -0.1678502622E+04 0.1900280987E+02 + 29 0.1661917662E+03 -0.1678514902E+04 0.1899847346E+02 + 29 0.1661912179E+03 -0.1678482129E+04 0.1899821502E+02 + 29 0.1662473611E+03 -0.1678316301E+04 0.1900191966E+02 + 29 0.1661935554E+03 -0.1678691404E+04 0.1899801148E+02 + 29 0.1662184529E+03 -0.1678442603E+04 0.1900055897E+02 + 29 0.1661987080E+03 -0.1678392004E+04 0.1900123826E+02 + 29 0.1661531168E+03 -0.1678901091E+04 0.1899553165E+02 + 29 0.1662425491E+03 -0.1678028095E+04 0.1900299076E+02 + 29 0.1662353393E+03 -0.1678424734E+04 0.1899935352E+02 + 29 0.1663100895E+03 -0.1678327489E+04 0.1899981081E+02 + 29 0.1662918465E+03 -0.1678067236E+04 0.1900361509E+02 + 29 0.1662644963E+03 -0.1678277454E+04 0.1899987687E+02 + 29 0.1661942965E+03 -0.1678394882E+04 0.1900051945E+02 + 29 0.1661800401E+03 -0.1678412777E+04 0.1900021955E+02 + 29 0.1662521476E+03 -0.1678110223E+04 0.1900311320E+02 + 29 0.1662354604E+03 -0.1678224316E+04 0.1900099669E+02 + 29 0.1661604525E+03 -0.1678492691E+04 0.1899926258E+02 + 29 0.1662059972E+03 -0.1678690621E+04 0.1899837357E+02 + 29 0.1661789145E+03 -0.1678392765E+04 0.1900219969E+02 + 29 0.1662064870E+03 -0.1678423202E+04 0.1899947710E+02 + 29 0.1661903077E+03 -0.1678637240E+04 0.1899680253E+02 + 29 0.1662235322E+03 -0.1678213124E+04 0.1900492247E+02 + 29 0.1662126581E+03 -0.1678670221E+04 0.1899722162E+02 + 29 0.1662414595E+03 -0.1678350823E+04 0.1900056646E+02 + 29 0.1662210262E+03 -0.1678481539E+04 0.1899804191E+02 + 29 0.1662355449E+03 -0.1677997480E+04 0.1900527326E+02 + 29 0.1662075006E+03 -0.1678330575E+04 0.1899949611E+02 + 29 0.1661839644E+03 -0.1678526934E+04 0.1899888373E+02 + 29 0.1662326841E+03 -0.1678083399E+04 0.1900416468E+02 + 29 0.1662388933E+03 -0.1678591251E+04 0.1899821150E+02 + 29 0.1661815639E+03 -0.1678447394E+04 0.1899895825E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6400000000E+02, Etot,Ep,Ek (eV) = -0.3576779505E+06 -0.3576783860E+06 0.4354500814E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6400000000E+02 0.46789E+02 0.30000E+03 0.29091E+03 0.10000E+03 0.18618E+05 + TOTAL MOMENTUM + 0.69899E+00 -0.64818E+00 0.29399E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2392500494E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725055E+03 -0.179536E+01 0.279841E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.179537E+01 0.725356E+03 -0.327879E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.279837E+00 -0.327877E+00 0.726317E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619251527E-02 0.1143808963E-04 -0.1782823571E-05 + 0.1143808963E-04 -0.4621166090E-02 0.2088875939E-05 + -0.1782823571E-05 0.2088875939E-05 -0.4627290277E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998523266894462 0.998572868576017 0.998504522930679 1 1 1 + 29 0.156094158903041 0.171927199639598 0.985962767012477 1 1 1 + 29 0.158819694028657 0.987514741147532 0.243021294279434 1 1 1 + 29 0.007334777954992 0.167409099451995 0.261484963507908 1 1 1 + 29 0.979808752930721 0.998915694377881 0.481389574009250 1 1 1 + 29 0.164346493141227 0.155426903972441 0.502028252736801 1 1 1 + 29 0.174811789771052 0.991947667001281 0.738282484742538 1 1 1 + 29 0.002530538534890 0.161051129065717 0.733441390716698 1 1 1 + 29 0.995860652965589 0.316870860207513 0.016721884694318 1 1 1 + 29 0.151292237524933 0.484893609043113 0.020788755614735 1 1 1 + 29 0.169195038939900 0.335387769797474 0.283679727287781 1 1 1 + 29 0.005878550848005 0.510487751994552 0.263511046263546 1 1 1 + 29 0.000217247074054 0.333224977601074 0.504190148611350 1 1 1 + 29 0.162935650726047 0.499965039922192 0.528562747765055 1 1 1 + 29 0.186778184437938 0.331905094799536 0.739020678426900 1 1 1 + 29 0.990918378901736 0.489484741143773 0.762805417298192 1 1 1 + 29 0.994340626356933 0.678955151192958 0.995676470888938 1 1 1 + 29 0.162905014057275 0.828157410912781 0.995829580578412 1 1 1 + 29 0.174597573120607 0.667923240404781 0.275826433180066 1 1 1 + 29 0.997747030462601 0.824830177336019 0.265126813338011 1 1 1 + 29 0.998077478748451 0.659805576354712 0.520756205435766 1 1 1 + 29 0.181132713529448 0.829783683165194 0.505641314007679 1 1 1 + 29 0.155658772939534 0.653859858173535 0.770025745472434 1 1 1 + 29 0.999419239078674 0.849320428465616 0.728021004059854 1 1 1 + 29 0.335533358556761 0.011639137443561 0.016013462037423 1 1 1 + 29 0.506390901635597 0.159358898037952 0.972537289309008 1 1 1 + 29 0.506146708873938 0.000522253903931 0.239819481540242 1 1 1 + 29 0.325645163071511 0.164269899876382 0.271325866854532 1 1 1 + 29 0.344376579979343 0.008999522548381 0.494676930946769 1 1 1 + 29 0.511251453687508 0.175719920103492 0.494365313795396 1 1 1 + 29 0.513932766018915 0.995312221075439 0.721994163359491 1 1 1 + 29 0.343203122873333 0.157477438502550 0.744102487443096 1 1 1 + 29 0.327674386904701 0.316555722842833 0.018790069746590 1 1 1 + 29 0.501322680405372 0.494154154384406 0.016343899748301 1 1 1 + 29 0.505493959916543 0.328408661586627 0.224947570835331 1 1 1 + 29 0.331531176629091 0.502715644839137 0.258390270291516 1 1 1 + 29 0.346533656879723 0.337010126001799 0.499521144361178 1 1 1 + 29 0.494106489298003 0.491656405612764 0.507008156374575 1 1 1 + 29 0.502673482846118 0.337565941696101 0.773903963402076 1 1 1 + 29 0.334310590967922 0.494674882636501 0.793010662725518 1 1 1 + 29 0.338277064749225 0.676054374451392 0.028583513039151 1 1 1 + 29 0.507045568857485 0.829857066141596 0.016736672811357 1 1 1 + 29 0.497437121416263 0.667153793190026 0.272611780288043 1 1 1 + 29 0.333740844812174 0.842584317376275 0.263594154103713 1 1 1 + 29 0.338614475267128 0.654421131790515 0.531437450389101 1 1 1 + 29 0.500581438845133 0.835677859481768 0.500678317680660 1 1 1 + 29 0.495601075239732 0.660464610083453 0.772986538461255 1 1 1 + 29 0.348378570780313 0.834142544914057 0.767046979334442 1 1 1 + 29 0.661604910310385 0.002290250314448 0.980751905182355 1 1 1 + 29 0.837780258375232 0.157286503429569 0.001312385809015 1 1 1 + 29 0.819418243538351 0.008369567040389 0.233742301426450 1 1 1 + 29 0.653137003527764 0.164738011482257 0.239850160609900 1 1 1 + 29 0.676833866869630 0.007957296060602 0.489612226189980 1 1 1 + 29 0.824642877720212 0.175743363616567 0.502667598742486 1 1 1 + 29 0.822885298901478 0.992758755784727 0.741230506759261 1 1 1 + 29 0.677777417790419 0.180654886059965 0.754398691223163 1 1 1 + 29 0.679658369790713 0.333221426848599 0.995697432470768 1 1 1 + 29 0.847461317590678 0.499501242996103 0.021090487801140 1 1 1 + 29 0.819063801282474 0.323152065510811 0.254622970633113 1 1 1 + 29 0.660111300565893 0.507162465234582 0.238422554295550 1 1 1 + 29 0.662719614336245 0.346597075533073 0.513167691577436 1 1 1 + 29 0.836561015629881 0.495514698786853 0.478045854888847 1 1 1 + 29 0.834807856860974 0.340465684988442 0.756983506597829 1 1 1 + 29 0.668730865428838 0.511391435190845 0.741172260128691 1 1 1 + 29 0.674697295554969 0.665050827836153 0.990036640075725 1 1 1 + 29 0.830757423771167 0.842889962496817 0.016234956127556 1 1 1 + 29 0.828310371128469 0.673524387498939 0.240533475136348 1 1 1 + 29 0.664808608237032 0.838229059052026 0.266360023797538 1 1 1 + 29 0.672753372118584 0.660857041163233 0.494917948308416 1 1 1 + 29 0.834242184931616 0.822002941016698 0.497113561356173 1 1 1 + 29 0.833297773022046 0.673201199918649 0.764410954455656 1 1 1 + 29 0.664171309955052 0.831039038701720 0.754487052876587 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001476733105538 -0.001427131423983 -0.001495477069321 1 1 1 + 29 0.156094158903040 0.171927199639599 -0.014037232987523 1 1 1 + 29 0.158819694028657 -0.012485258852469 0.243021294279435 1 1 1 + 29 0.007334777954991 0.167409099451995 0.261484963507908 1 1 1 + 29 -0.020191247069281 -0.001084305622119 0.481389574009249 1 1 1 + 29 0.164346493141226 0.155426903972440 0.502028252736801 1 1 1 + 29 0.174811789771051 -0.008052332998718 0.738282484742539 1 1 1 + 29 0.002530538534890 0.161051129065717 0.733441390716699 1 1 1 + 29 -0.004139347034411 0.316870860207513 0.016721884694319 1 1 1 + 29 0.151292237524934 0.484893609043113 0.020788755614734 1 1 1 + 29 0.169195038939900 0.335387769797475 0.283679727287781 1 1 1 + 29 0.005878550848005 0.510487751994553 0.263511046263546 1 1 1 + 29 0.000217247074054 0.333224977601075 0.504190148611349 1 1 1 + 29 0.162935650726047 0.499965039922192 0.528562747765055 1 1 1 + 29 0.186778184437939 0.331905094799537 0.739020678426900 1 1 1 + 29 -0.009081621098264 0.489484741143773 0.762805417298193 1 1 1 + 29 -0.005659373643066 0.678955151192958 -0.004323529111061 1 1 1 + 29 0.162905014057276 0.828157410912781 -0.004170419421588 1 1 1 + 29 0.174597573120606 0.667923240404781 0.275826433180066 1 1 1 + 29 -0.002252969537400 0.824830177336019 0.265126813338010 1 1 1 + 29 -0.001922521251548 0.659805576354714 0.520756205435765 1 1 1 + 29 0.181132713529448 0.829783683165195 0.505641314007678 1 1 1 + 29 0.155658772939533 0.653859858173535 0.770025745472434 1 1 1 + 29 -0.000580760921327 0.849320428465616 0.728021004059855 1 1 1 + 29 0.335533358556761 0.011639137443561 0.016013462037423 1 1 1 + 29 0.506390901635596 0.159358898037952 -0.027462710690991 1 1 1 + 29 0.506146708873939 0.000522253903930 0.239819481540242 1 1 1 + 29 0.325645163071510 0.164269899876381 0.271325866854532 1 1 1 + 29 0.344376579979343 0.008999522548382 0.494676930946769 1 1 1 + 29 0.511251453687507 0.175719920103492 0.494365313795397 1 1 1 + 29 0.513932766018915 -0.004687778924561 0.721994163359491 1 1 1 + 29 0.343203122873332 0.157477438502551 0.744102487443097 1 1 1 + 29 0.327674386904700 0.316555722842833 0.018790069746590 1 1 1 + 29 0.501322680405373 0.494154154384406 0.016343899748301 1 1 1 + 29 0.505493959916543 0.328408661586628 0.224947570835331 1 1 1 + 29 0.331531176629091 0.502715644839137 0.258390270291515 1 1 1 + 29 0.346533656879723 0.337010126001798 0.499521144361178 1 1 1 + 29 0.494106489298004 0.491656405612764 0.507008156374575 1 1 1 + 29 0.502673482846118 0.337565941696102 0.773903963402076 1 1 1 + 29 0.334310590967923 0.494674882636500 0.793010662725517 1 1 1 + 29 0.338277064749225 0.676054374451392 0.028583513039151 1 1 1 + 29 0.507045568857485 0.829857066141596 0.016736672811356 1 1 1 + 29 0.497437121416264 0.667153793190026 0.272611780288043 1 1 1 + 29 0.333740844812173 0.842584317376275 0.263594154103713 1 1 1 + 29 0.338614475267128 0.654421131790513 0.531437450389101 1 1 1 + 29 0.500581438845133 0.835677859481768 0.500678317680659 1 1 1 + 29 0.495601075239732 0.660464610083454 0.772986538461255 1 1 1 + 29 0.348378570780313 0.834142544914057 0.767046979334442 1 1 1 + 29 0.661604910310383 0.002290250314448 -0.019248094817645 1 1 1 + 29 0.837780258375232 0.157286503429568 0.001312385809015 1 1 1 + 29 0.819418243538352 0.008369567040389 0.233742301426450 1 1 1 + 29 0.653137003527763 0.164738011482257 0.239850160609901 1 1 1 + 29 0.676833866869631 0.007957296060602 0.489612226189980 1 1 1 + 29 0.824642877720212 0.175743363616567 0.502667598742486 1 1 1 + 29 0.822885298901477 -0.007241244215273 0.741230506759261 1 1 1 + 29 0.677777417790420 0.180654886059966 0.754398691223161 1 1 1 + 29 0.679658369790714 0.333221426848599 -0.004302567529231 1 1 1 + 29 0.847461317590678 0.499501242996103 0.021090487801140 1 1 1 + 29 0.819063801282475 0.323152065510811 0.254622970633113 1 1 1 + 29 0.660111300565893 0.507162465234582 0.238422554295551 1 1 1 + 29 0.662719614336246 0.346597075533073 0.513167691577437 1 1 1 + 29 0.836561015629880 0.495514698786853 0.478045854888847 1 1 1 + 29 0.834807856860974 0.340465684988442 0.756983506597831 1 1 1 + 29 0.668730865428838 0.511391435190845 0.741172260128691 1 1 1 + 29 0.674697295554969 0.665050827836153 -0.009963359924274 1 1 1 + 29 0.830757423771167 0.842889962496816 0.016234956127556 1 1 1 + 29 0.828310371128468 0.673524387498939 0.240533475136348 1 1 1 + 29 0.664808608237031 0.838229059052026 0.266360023797538 1 1 1 + 29 0.672753372118584 0.660857041163233 0.494917948308415 1 1 1 + 29 0.834242184931616 0.822002941016698 0.497113561356173 1 1 1 + 29 0.833297773022046 0.673201199918649 0.764410954455656 1 1 1 + 29 0.664171309955051 0.831039038701719 0.754487052876587 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.194667342410826 0.069401159710755 0.103420598999755 + 29 -0.693349552739522 0.850704597422873 -0.341678164110940 + 29 -0.216065684049154 -0.654610379140005 -0.439586673019939 + 29 0.583899038435517 0.251022605975670 0.275221380974582 + 29 -0.574228056862029 -0.285661965839423 -0.214453181683743 + 29 -0.123230446349372 -0.134887614461430 -0.236099407811156 + 29 0.032149278401343 -0.424398421137829 -0.685457525657206 + 29 0.530263809148107 0.029285786263365 -0.482726780312081 + 29 0.157389892334842 -0.914961561733231 0.369936970298340 + 29 -0.718560453546489 -0.402886477616914 0.537753523404726 + 29 0.074736047562065 0.038449326144704 0.709838254788455 + 29 0.060631900062122 0.339378829961266 0.048636889115439 + 29 0.166969422349384 0.031237190693191 -0.076408021675886 + 29 -0.477676342278988 -0.046043647371159 0.633422930466495 + 29 0.971522775583603 0.509391411924881 -0.458327003338130 + 29 -0.525511567636588 -0.428969014048168 0.087552711056703 + 29 -0.171434426532357 0.468442184148526 -0.405995748514501 + 29 -0.302507904216389 -0.338150711963214 -0.100349216433122 + 29 0.291382054684642 0.054957354255317 0.479559038356109 + 29 -0.405795465128027 -0.089048317400370 0.376191697158416 + 29 -0.072193722840730 -0.402035996253274 0.238521991164544 + 29 0.434053333957641 -0.050611855897478 -0.484955216014230 + 29 -0.783605338713918 -0.499446993879801 0.030596186783548 + 29 -0.186919154027726 0.897528116152808 -0.795226408214541 + 29 0.376105946355984 0.581511563977016 0.570464439429732 + 29 0.280519288270501 -0.302528661356325 -0.814164416870683 + 29 0.368840766261887 -0.208945000163967 -0.566452137129079 + 29 -0.435034453727592 -0.186704862796219 0.745544652493122 + 29 0.321661400938070 0.791328534333306 -0.230509585890551 + 29 0.284076335878031 0.156542116238947 -0.453629298659914 + 29 0.404416249371395 -0.679525298774318 -0.790689243554611 + 29 0.400349950972115 -0.482548510816651 -0.029461304395151 + 29 -0.054116179080702 -0.472056931922941 0.332421625855934 + 29 0.113106359075960 -0.768446470319335 0.369582685334681 + 29 0.284244069228820 0.007317744227135 -0.977565518851218 + 29 0.039445552374986 0.365430439970948 0.175021200277498 + 29 0.324911907194293 0.422757706945131 -0.257855002134248 + 29 -0.593131608703329 -0.665201274819561 -0.023008504859000 + 29 0.174510356275284 0.059570745051886 0.691698957787511 + 29 0.271869332087794 -0.427556896718597 0.488130739008585 + 29 0.444802833103379 0.539089978543040 0.612256461678685 + 29 0.127483840514352 -0.133963693391304 0.255642452884193 + 29 -0.065666127779889 -0.036643369007368 0.382475574680169 + 29 -0.287768084975394 0.382922133474753 0.548238963089699 + 29 0.431127143348815 -0.497930879316673 0.228450267862432 + 29 -0.082109885042877 0.494902478771051 -0.050161375488759 + 29 -0.441045567098834 -0.161130465883440 0.371624487804900 + 29 0.659238965847268 -0.140284910725489 0.178379665711310 + 29 -0.257068535528027 0.218464986914579 -0.478008703373102 + 29 0.163412123144361 -0.511081407863347 0.470616454311184 + 29 -0.785309898122044 0.172972750599652 -0.685492507520193 + 29 -0.946729375903687 -0.233325116615956 0.222049858842102 + 29 0.558296558372186 0.363981480119105 -0.328450603706936 + 29 -0.472837267163073 0.180063654570792 0.152431288673084 + 29 -0.592945994981262 -0.542501486184363 -0.268350664184505 + 29 0.516753222166377 0.806765740626586 0.431218054022681 + 29 0.479562197095313 -0.458445739305274 -0.223070566229884 + 29 0.624124569615463 0.138483147444333 0.263022138576873 + 29 -0.683805007915223 -0.352540693355481 0.129516441510374 + 29 -0.608625089501676 0.558278777997267 -0.602431977327287 + 29 -0.123985089937885 0.379782432513737 0.520526264890180 + 29 0.328436621838955 -0.282536003608378 -0.690931287666816 + 29 -0.122447776099804 0.297636264734994 0.258729045516269 + 29 -0.157908122116044 0.671760707218225 -0.632764575693924 + 29 0.558451484192264 -0.094302372242511 -0.731358917992623 + 29 0.103611849515631 0.282244206875771 0.750761203274644 + 29 -0.246682621298567 0.556245559568131 -0.395033174428621 + 29 -0.117299518205658 0.437802803575525 0.557238759747482 + 29 0.448977550834600 -0.290300753711999 -0.374287124186541 + 29 0.492897989311060 -0.498230937903043 -0.264443256115512 + 29 -0.330205248602747 0.228678273710877 0.535512064086132 + 29 -0.054981195391297 0.466495836389600 0.474684545426179 + Velocity (bohr/fs) + 29 0.001043471378610 -0.000211989652931 -0.002130016506872 + 29 -0.000023927972462 -0.003508926282287 -0.000287040899904 + 29 0.000516390022969 -0.000374239129808 -0.000175487321353 + 29 -0.001556772361623 0.000899828551215 -0.000391280546078 + 29 -0.002359357305889 0.000056292805875 -0.000520079045800 + 29 0.001194123734659 -0.001692975246862 0.002166882850050 + 29 0.000662086316197 -0.000064964067822 0.001829613434886 + 29 -0.002185281121359 -0.002326186636832 0.000335963088612 + 29 -0.001117166367164 -0.000339148806840 0.001781275422366 + 29 0.000130898144651 -0.001144445687760 0.000217207473363 + 29 -0.001818755554765 0.000384803965707 0.002127429479416 + 29 0.000366769682950 0.000265261107155 0.001855818610450 + 29 -0.000888797599799 -0.000696487939981 -0.000950217223779 + 29 0.001594132332362 0.001318022080512 0.002044710950190 + 29 0.000672784842421 -0.002603657489304 0.000552839067206 + 29 0.001118867275034 0.000644798697575 0.002254854384222 + 29 -0.000839274827685 0.000060589616625 0.001627485070001 + 29 0.001133216825808 0.001188198597276 0.000260838034064 + 29 0.000430195506605 0.000527228360703 0.001542297384556 + 29 0.002082384101441 -0.001826589417887 0.000484102717309 + 29 0.000577359212369 -0.000005012079601 0.002214867556681 + 29 0.000574940679343 -0.001376937375526 0.003504610685445 + 29 0.001700062520439 -0.001377873878287 0.002120539903109 + 29 0.001157876254128 0.000537642317972 0.000204014687884 + 29 -0.001671420808753 -0.000743641167855 0.000451065247493 + 29 -0.000950189238380 0.000613096878145 -0.000345629534911 + 29 -0.001199328397505 0.003146750901225 0.001661903034351 + 29 0.001145962074336 -0.001219315252032 0.000415141390217 + 29 0.001521500567746 0.000189690317543 -0.000599273145192 + 29 0.000049395518102 0.000950887910109 0.001499756077304 + 29 0.000993185416492 0.002337645557967 -0.000998606928000 + 29 0.001015224204620 0.000908547998142 -0.001934059866469 + 29 0.000266788609725 -0.000896602638856 0.000507575687582 + 29 -0.000445014966042 0.001917726888429 0.000535433110988 + 29 -0.000504198355464 -0.001288981054700 0.000585683969303 + 29 -0.000357901700593 -0.000799394894464 -0.000386190544422 + 29 0.001812263028441 -0.002362893469615 0.002069001262321 + 29 0.001809883218820 0.002221106549359 -0.000261516580726 + 29 -0.001225812175446 -0.000547964344742 0.002226211972454 + 29 -0.002238436405729 0.000392937019306 0.005500261822051 + 29 -0.001992501223102 -0.000584862854972 0.001626631833084 + 29 0.000613231588873 -0.000723641804992 0.000130295703576 + 29 0.001035153255843 -0.000222116095024 0.002443298930303 + 29 0.000407411818918 0.000519905466359 -0.001460351131405 + 29 -0.001419449974775 -0.000326485987273 0.004309968056798 + 29 0.001849778931779 -0.002564524604406 0.001466147792616 + 29 0.002144991755041 0.000355801636156 0.001670516542137 + 29 0.000286271803157 0.000349713120174 0.002308256502698 + 29 0.001162714918552 -0.000506779453723 -0.000137499405188 + 29 0.000985687815181 -0.000569964052482 -0.002844458675582 + 29 -0.000654099255623 0.000845217323110 0.001216233868146 + 29 0.001374617476062 0.000034428985758 -0.002181647958313 + 29 0.000045427731952 0.000011270947799 -0.000127166213362 + 29 -0.000587880098343 0.002300294013739 -0.000127432931715 + 29 0.001308760761196 0.001799265230230 0.000033155027016 + 29 0.001579376059938 -0.000480301414494 -0.002566442370741 + 29 0.000704412820436 0.003228549495087 -0.000608523937476 + 29 -0.000027752318377 -0.000048612049153 0.002355575792255 + 29 0.000355693835375 -0.000340822633116 0.002005612003820 + 29 0.001690429992328 -0.000785951170394 0.001240386909631 + 29 0.001334648534312 0.001212257692795 -0.001456996278602 + 29 -0.001257478476819 -0.000278989087734 -0.001260813946888 + 29 -0.000756355871082 -0.000862618112203 -0.000058410039545 + 29 0.001937080543485 -0.000251037222907 0.002494144311082 + 29 -0.001409612462489 0.000053132428007 0.002163231546541 + 29 -0.001675038694154 0.001594256122790 -0.001083537738122 + 29 -0.000218899182610 -0.001812765690217 -0.000235740157036 + 29 0.001721670092969 -0.001827731276864 0.000203738180370 + 29 -0.001814597592871 0.000809895436174 0.000764098529897 + 29 -0.003444992320181 0.000477645850285 0.000517977068920 + 29 0.001826545527029 0.000055464653030 -0.000397985196164 + 29 -0.000980266742664 -0.004176169423254 -0.002624039290689 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661632911E+03 -0.1678729299E+04 0.1899757341E+02 + 29 0.1662282948E+03 -0.1678748088E+04 0.1899896814E+02 + 29 0.1661792364E+03 -0.1678624111E+04 0.1899952572E+02 + 29 0.1661965507E+03 -0.1678359953E+04 0.1900219277E+02 + 29 0.1662196810E+03 -0.1678471017E+04 0.1900059529E+02 + 29 0.1662411967E+03 -0.1678189018E+04 0.1900350419E+02 + 29 0.1661721104E+03 -0.1678632288E+04 0.1900249450E+02 + 29 0.1661791539E+03 -0.1678981664E+04 0.1899340658E+02 + 29 0.1662610740E+03 -0.1678597439E+04 0.1899951545E+02 + 29 0.1661864563E+03 -0.1679089777E+04 0.1899484931E+02 + 29 0.1662036834E+03 -0.1678321325E+04 0.1900204484E+02 + 29 0.1662563561E+03 -0.1678514642E+04 0.1900115495E+02 + 29 0.1661731638E+03 -0.1678381616E+04 0.1900036088E+02 + 29 0.1662558602E+03 -0.1678234167E+04 0.1900293535E+02 + 29 0.1662449398E+03 -0.1678770949E+04 0.1899719983E+02 + 29 0.1662289246E+03 -0.1678371121E+04 0.1900215105E+02 + 29 0.1662433721E+03 -0.1678487898E+04 0.1900076109E+02 + 29 0.1661371979E+03 -0.1678632471E+04 0.1900214294E+02 + 29 0.1661907722E+03 -0.1678714565E+04 0.1899711507E+02 + 29 0.1662126924E+03 -0.1678592769E+04 0.1899682377E+02 + 29 0.1662012088E+03 -0.1678471370E+04 0.1899932678E+02 + 29 0.1662310867E+03 -0.1678851429E+04 0.1899639267E+02 + 29 0.1662040338E+03 -0.1678776769E+04 0.1899939590E+02 + 29 0.1662017594E+03 -0.1678520340E+04 0.1900018485E+02 + 29 0.1661752483E+03 -0.1679075556E+04 0.1899299252E+02 + 29 0.1662649879E+03 -0.1678121305E+04 0.1900437516E+02 + 29 0.1662277911E+03 -0.1678243099E+04 0.1899976220E+02 + 29 0.1662684491E+03 -0.1678595566E+04 0.1899872482E+02 + 29 0.1662756799E+03 -0.1678012206E+04 0.1900642473E+02 + 29 0.1661645273E+03 -0.1678632232E+04 0.1899638988E+02 + 29 0.1662655785E+03 -0.1678270215E+04 0.1900165970E+02 + 29 0.1661609999E+03 -0.1678480693E+04 0.1900103080E+02 + 29 0.1661592064E+03 -0.1678545593E+04 0.1900107433E+02 + 29 0.1662917189E+03 -0.1678167276E+04 0.1900662014E+02 + 29 0.1662310549E+03 -0.1678508499E+04 0.1899737745E+02 + 29 0.1661740211E+03 -0.1678615842E+04 0.1899701005E+02 + 29 0.1662741386E+03 -0.1678555024E+04 0.1899796246E+02 + 29 0.1662735801E+03 -0.1678457660E+04 0.1900146430E+02 + 29 0.1661931046E+03 -0.1678497521E+04 0.1899694291E+02 + 29 0.1661985007E+03 -0.1678483934E+04 0.1900032435E+02 + 29 0.1661928910E+03 -0.1678497594E+04 0.1900278490E+02 + 29 0.1661910941E+03 -0.1678520965E+04 0.1899845546E+02 + 29 0.1661914445E+03 -0.1678483926E+04 0.1899822785E+02 + 29 0.1662465115E+03 -0.1678316076E+04 0.1900187797E+02 + 29 0.1661932582E+03 -0.1678682404E+04 0.1899793265E+02 + 29 0.1662177828E+03 -0.1678442452E+04 0.1900053031E+02 + 29 0.1661991638E+03 -0.1678394755E+04 0.1900129138E+02 + 29 0.1661530506E+03 -0.1678902517E+04 0.1899552139E+02 + 29 0.1662410140E+03 -0.1678035538E+04 0.1900304338E+02 + 29 0.1662351310E+03 -0.1678421614E+04 0.1899932914E+02 + 29 0.1663100031E+03 -0.1678326606E+04 0.1899984393E+02 + 29 0.1662912043E+03 -0.1678067011E+04 0.1900359818E+02 + 29 0.1662645697E+03 -0.1678280964E+04 0.1899988821E+02 + 29 0.1661963896E+03 -0.1678383134E+04 0.1900051886E+02 + 29 0.1661800605E+03 -0.1678417387E+04 0.1900027618E+02 + 29 0.1662515133E+03 -0.1678099764E+04 0.1900303266E+02 + 29 0.1662340476E+03 -0.1678228774E+04 0.1900099613E+02 + 29 0.1661612776E+03 -0.1678497538E+04 0.1899934524E+02 + 29 0.1662072596E+03 -0.1678685139E+04 0.1899839470E+02 + 29 0.1661790620E+03 -0.1678385602E+04 0.1900219091E+02 + 29 0.1662065664E+03 -0.1678422332E+04 0.1899947716E+02 + 29 0.1661910528E+03 -0.1678637510E+04 0.1899679380E+02 + 29 0.1662235259E+03 -0.1678211346E+04 0.1900494457E+02 + 29 0.1662118219E+03 -0.1678673396E+04 0.1899719353E+02 + 29 0.1662410706E+03 -0.1678346777E+04 0.1900055979E+02 + 29 0.1662201344E+03 -0.1678488163E+04 0.1899803604E+02 + 29 0.1662354334E+03 -0.1677998129E+04 0.1900529862E+02 + 29 0.1662075003E+03 -0.1678331219E+04 0.1899951554E+02 + 29 0.1661844334E+03 -0.1678518151E+04 0.1899893033E+02 + 29 0.1662317487E+03 -0.1678093191E+04 0.1900422041E+02 + 29 0.1662383651E+03 -0.1678599932E+04 0.1899826636E+02 + 29 0.1661803150E+03 -0.1678440749E+04 0.1899890282E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6500000000E+02, Etot,Ep,Ek (eV) = -0.3576779298E+06 -0.3576784077E+06 0.4778304914E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6500000000E+02 0.51343E+02 0.30000E+03 0.28722E+03 0.10000E+03 0.18670E+05 + TOTAL MOMENTUM + 0.71637E+00 -0.66400E+00 0.30109E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.3415063269E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725050E+03 -0.177378E+01 0.264254E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.177379E+01 0.725352E+03 -0.325568E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.264259E+00 -0.325575E+00 0.726331E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619218037E-02 0.1130057837E-04 -0.1683550659E-05 + 0.1130057837E-04 -0.4621138591E-02 0.2074182137E-05 + -0.1683550659E-05 0.2074182137E-05 -0.4627378841E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998576062986122 0.998561934006365 0.998345946824180 1 1 1 + 29 0.156097824650766 0.171748289647933 0.985945124940359 1 1 1 + 29 0.158846658287559 0.987500868328196 0.243012926704262 1 1 1 + 29 0.007253959763055 0.167451700426688 0.261453147549733 1 1 1 + 29 0.979696466160486 0.998920465460496 0.481353367648992 1 1 1 + 29 0.164406216112747 0.155344394930545 0.502190945484660 1 1 1 + 29 0.174844201260451 0.991947430491589 0.738424950279272 1 1 1 + 29 0.002419114135546 0.160936259931972 0.733471291654755 1 1 1 + 29 0.995804484734586 0.316860536463557 0.016849713276191 1 1 1 + 29 0.151303711278062 0.484840011427550 0.020799178944502 1 1 1 + 29 0.169104864941696 0.335406469210631 0.283829587355640 1 1 1 + 29 0.005896206284072 0.510498455854943 0.263647754457130 1 1 1 + 29 0.000172268858251 0.333190427402143 0.504120691095864 1 1 1 + 29 0.163017568199664 0.500030330809726 0.528707292680875 1 1 1 + 29 0.186804558811007 0.331773193275919 0.739066359269420 1 1 1 + 29 0.990977203462859 0.489519522837589 0.762971222012194 1 1 1 + 29 0.994300454077059 0.678954864289096 0.995801061807485 1 1 1 + 29 0.162962987567527 0.828218343710970 0.995849918654524 1 1 1 + 29 0.174616742483912 0.667948844968617 0.275935442799633 1 1 1 + 29 0.997852512966878 0.824740761732800 0.265158664253872 1 1 1 + 29 0.998106442957335 0.659808138780400 0.520917471057150 1 1 1 + 29 0.181158020794269 0.829716163614656 0.505905526038500 1 1 1 + 29 0.155748049895117 0.653795428984841 0.770182216092054 1 1 1 + 29 0.999477620372725 0.849340658357390 0.728044424508149 1 1 1 + 29 0.335448341098767 0.011598417528573 0.016040833775364 1 1 1 + 29 0.506342103745154 0.159391233473770 0.972520267934761 1 1 1 + 29 0.506085012989109 0.000678826512738 0.239948299239227 1 1 1 + 29 0.325704690946669 0.164211101014678 0.271348747177200 1 1 1 + 29 0.344449331335185 0.009003343015734 0.494635037333233 1 1 1 + 29 0.511251903369269 0.175765698185261 0.494480959820839 1 1 1 + 29 0.513978896887100 0.995432199020255 0.721928615191415 1 1 1 + 29 0.343250368513132 0.157525595584979 0.743959793139509 1 1 1 + 29 0.327687915860084 0.316514825502508 0.018824115045914 1 1 1 + 29 0.501299953924501 0.494254054715100 0.016379615277040 1 1 1 + 29 0.505467120179858 0.328345072837619 0.225001122979086 1 1 1 + 29 0.331513258965879 0.502673686667502 0.258359881004744 1 1 1 + 29 0.346620718044853 0.336890697843273 0.499676827855222 1 1 1 + 29 0.494199848576121 0.491770538913776 0.506989061189529 1 1 1 + 29 0.502611839508103 0.337538514656619 0.774061317522996 1 1 1 + 29 0.334198352088503 0.494697239470239 0.793412231800164 1 1 1 + 29 0.338175740243373 0.676021777627741 0.028697367329618 1 1 1 + 29 0.507074905944106 0.829822331897611 0.016743627090998 1 1 1 + 29 0.497488606004425 0.667143100513183 0.272788427023346 1 1 1 + 29 0.333762938286323 0.842607269108176 0.263480429935232 1 1 1 + 29 0.338541493685660 0.654408517962983 0.531753731947108 1 1 1 + 29 0.500673193604935 0.835547988182210 0.500787249493289 1 1 1 + 29 0.495709890189492 0.660483274580156 0.773106159914938 1 1 1 + 29 0.348388075089963 0.834160763618413 0.767215780498388 1 1 1 + 29 0.661664020330239 0.002263743021680 0.980746749156940 1 1 1 + 29 0.837827703836568 0.157261979760415 0.001097135288656 1 1 1 + 29 0.819391488949519 0.008410021493052 0.233839414445314 1 1 1 + 29 0.653211378288330 0.164741339096356 0.239686523409996 1 1 1 + 29 0.676832204677188 0.007955308083121 0.489606266493614 1 1 1 + 29 0.824617203661658 0.175855493463751 0.502656578616947 1 1 1 + 29 0.822953955104350 0.992851237860808 0.741235771130112 1 1 1 + 29 0.677851658667162 0.180625572815835 0.754204410029375 1 1 1 + 29 0.679689741090060 0.333383775094350 0.995654776882277 1 1 1 + 29 0.847455588125833 0.499497879027088 0.021261900481710 1 1 1 + 29 0.819086112990565 0.323137728980837 0.254769906655377 1 1 1 + 29 0.660198879918994 0.507119822091022 0.238520582516053 1 1 1 + 29 0.662786269455929 0.346654177253282 0.513054505955088 1 1 1 + 29 0.836496735709126 0.495502921008636 0.477959873620537 1 1 1 + 29 0.834771429570974 0.340421084116678 0.756976475743738 1 1 1 + 29 0.668827453227105 0.511374366477783 0.741363308305477 1 1 1 + 29 0.674623909132104 0.665054105886102 0.990204254266084 1 1 1 + 29 0.830674132205227 0.842966575637853 0.016146970413269 1 1 1 + 29 0.828301304807196 0.673431143900492 0.240520185486431 1 1 1 + 29 0.664894294051159 0.838135905451532 0.266369246968110 1 1 1 + 29 0.672660787824686 0.660898991919898 0.494978368613407 1 1 1 + 29 0.834068926834482 0.822029967274604 0.497154632193860 1 1 1 + 29 0.833390116266238 0.673202335895319 0.764375914336692 1 1 1 + 29 0.664123373983104 0.830829923268338 0.754288057378974 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001423937013878 -0.001438065993635 -0.001654053175821 1 1 1 + 29 0.156097824650766 0.171748289647933 -0.014054875059641 1 1 1 + 29 0.158846658287559 -0.012499131671804 0.243012926704262 1 1 1 + 29 0.007253959763054 0.167451700426688 0.261453147549733 1 1 1 + 29 -0.020303533839515 -0.001079534539504 0.481353367648992 1 1 1 + 29 0.164406216112746 0.155344394930545 0.502190945484660 1 1 1 + 29 0.174844201260451 -0.008052569508410 0.738424950279273 1 1 1 + 29 0.002419114135546 0.160936259931972 0.733471291654755 1 1 1 + 29 -0.004195515265414 0.316860536463557 0.016849713276191 1 1 1 + 29 0.151303711278063 0.484840011427551 0.020799178944502 1 1 1 + 29 0.169104864941695 0.335406469210632 0.283829587355641 1 1 1 + 29 0.005896206284072 0.510498455854943 0.263647754457129 1 1 1 + 29 0.000172268858250 0.333190427402144 0.504120691095864 1 1 1 + 29 0.163017568199663 0.500030330809726 0.528707292680875 1 1 1 + 29 0.186804558811007 0.331773193275921 0.739066359269420 1 1 1 + 29 -0.009022796537140 0.489519522837589 0.762971222012195 1 1 1 + 29 -0.005699545922940 0.678954864289096 -0.004198938192514 1 1 1 + 29 0.162962987567528 0.828218343710971 -0.004150081345477 1 1 1 + 29 0.174616742483912 0.667948844968617 0.275935442799633 1 1 1 + 29 -0.002147487033123 0.824740761732800 0.265158664253871 1 1 1 + 29 -0.001893557042664 0.659808138780402 0.520917471057149 1 1 1 + 29 0.181158020794270 0.829716163614656 0.505905526038499 1 1 1 + 29 0.155748049895116 0.653795428984840 0.770182216092054 1 1 1 + 29 -0.000522379627275 0.849340658357390 0.728044424508150 1 1 1 + 29 0.335448341098766 0.011598417528573 0.016040833775365 1 1 1 + 29 0.506342103745153 0.159391233473769 -0.027479732065238 1 1 1 + 29 0.506085012989110 0.000678826512738 0.239948299239227 1 1 1 + 29 0.325704690946668 0.164211101014677 0.271348747177200 1 1 1 + 29 0.344449331335185 0.009003343015735 0.494635037333233 1 1 1 + 29 0.511251903369269 0.175765698185260 0.494480959820840 1 1 1 + 29 0.513978896887100 -0.004567800979745 0.721928615191415 1 1 1 + 29 0.343250368513131 0.157525595584980 0.743959793139510 1 1 1 + 29 0.327687915860083 0.316514825502507 0.018824115045914 1 1 1 + 29 0.501299953924502 0.494254054715100 0.016379615277040 1 1 1 + 29 0.505467120179859 0.328345072837620 0.225001122979087 1 1 1 + 29 0.331513258965879 0.502673686667502 0.258359881004743 1 1 1 + 29 0.346620718044853 0.336890697843272 0.499676827855221 1 1 1 + 29 0.494199848576122 0.491770538913776 0.506989061189530 1 1 1 + 29 0.502611839508103 0.337538514656619 0.774061317522996 1 1 1 + 29 0.334198352088503 0.494697239470238 0.793412231800163 1 1 1 + 29 0.338175740243373 0.676021777627741 0.028697367329618 1 1 1 + 29 0.507074905944106 0.829822331897610 0.016743627090998 1 1 1 + 29 0.497488606004425 0.667143100513183 0.272788427023347 1 1 1 + 29 0.333762938286322 0.842607269108176 0.263480429935232 1 1 1 + 29 0.338541493685660 0.654408517962981 0.531753731947108 1 1 1 + 29 0.500673193604935 0.835547988182210 0.500787249493289 1 1 1 + 29 0.495709890189492 0.660483274580157 0.773106159914937 1 1 1 + 29 0.348388075089963 0.834160763618413 0.767215780498387 1 1 1 + 29 0.661664020330238 0.002263743021680 -0.019253250843059 1 1 1 + 29 0.837827703836568 0.157261979760414 0.001097135288655 1 1 1 + 29 0.819391488949520 0.008410021493053 0.233839414445314 1 1 1 + 29 0.653211378288330 0.164741339096356 0.239686523409996 1 1 1 + 29 0.676832204677189 0.007955308083121 0.489606266493614 1 1 1 + 29 0.824617203661658 0.175855493463751 0.502656578616948 1 1 1 + 29 0.822953955104349 -0.007148762139191 0.741235771130112 1 1 1 + 29 0.677851658667162 0.180625572815835 0.754204410029374 1 1 1 + 29 0.679689741090061 0.333383775094350 -0.004345223117723 1 1 1 + 29 0.847455588125833 0.499497879027088 0.021261900481710 1 1 1 + 29 0.819086112990566 0.323137728980837 0.254769906655377 1 1 1 + 29 0.660198879918993 0.507119822091022 0.238520582516053 1 1 1 + 29 0.662786269455929 0.346654177253282 0.513054505955088 1 1 1 + 29 0.836496735709125 0.495502921008636 0.477959873620537 1 1 1 + 29 0.834771429570974 0.340421084116679 0.756976475743740 1 1 1 + 29 0.668827453227105 0.511374366477783 0.741363308305477 1 1 1 + 29 0.674623909132103 0.665054105886103 -0.009795745733915 1 1 1 + 29 0.830674132205227 0.842966575637852 0.016146970413268 1 1 1 + 29 0.828301304807196 0.673431143900492 0.240520185486431 1 1 1 + 29 0.664894294051158 0.838135905451532 0.266369246968109 1 1 1 + 29 0.672660787824686 0.660898991919898 0.494978368613407 1 1 1 + 29 0.834068926834481 0.822029967274604 0.497154632193860 1 1 1 + 29 0.833390116266238 0.673202335895320 0.764375914336692 1 1 1 + 29 0.664123373983103 0.830829923268337 0.754288057378974 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.188667794659066 0.072432508290565 0.092422398174850 + 29 -0.690472412471640 0.837490659329901 -0.343250562667255 + 29 -0.208052816632134 -0.656598642914791 -0.447052447868805 + 29 0.574846656331482 0.260857805349334 0.268865547201207 + 29 -0.579668446757141 -0.282764824432101 -0.210671953509592 + 29 -0.114274865223510 -0.137021882305535 -0.224503866888330 + 29 0.028805835628662 -0.425972428903297 -0.681471877640063 + 29 0.523917107763642 0.021740044256482 -0.478165630844945 + 29 0.150001068286659 -0.914129768137671 0.375932711165228 + 29 -0.712941420884865 -0.400488704031713 0.529579433326833 + 29 0.060519074840615 0.043730120814133 0.709797312192767 + 29 0.056150150399198 0.337361950816192 0.049712413317089 + 29 0.162941487757317 0.025325396337564 -0.089407128093803 + 29 -0.472007471110566 -0.033015971825268 0.633361946333550 + 29 0.975975899986164 0.501409083161740 -0.455634573812223 + 29 -0.517178743275579 -0.419663542636544 0.092398758495906 + 29 -0.177191343252600 0.465494304153871 -0.400798751261511 + 29 -0.297531831086373 -0.331776626807107 -0.100398149882353 + 29 0.289242247653087 0.058050270638036 0.476789955511337 + 29 -0.393182238068148 -0.092465258973205 0.368990641521909 + 29 -0.070676550841647 -0.402259307361199 0.239746765609829 + 29 0.428192605355838 -0.055961376304497 -0.476257130935272 + 29 -0.777254378742843 -0.506606513181311 0.025643098402427 + 29 -0.178741459995744 0.898400012250520 -0.790253792439382 + 29 0.368476689089999 0.575847326569854 0.576039986520063 + 29 0.271629148849399 -0.294191582748553 -0.814155635330706 + 29 0.356474405465413 -0.192497360059808 -0.555673424347724 + 29 -0.426687449420395 -0.195610374222599 0.746038710501479 + 29 0.325482385534306 0.800542490894818 -0.236946167197102 + 29 0.271548883717162 0.156544819398241 -0.443893664252625 + 29 0.401179727417754 -0.667688355543463 -0.792175867460081 + 29 0.402198149534999 -0.474341024438889 -0.039951246144451 + 29 -0.046142662233672 -0.467554714528815 0.326686628099000 + 29 0.106701145285107 -0.760680233063659 0.359584865025740 + 29 0.279758442168053 0.000761332204634 -0.971643818926885 + 29 0.037849571497412 0.365764113118623 0.162933578989926 + 29 0.327063919167163 0.406440905538372 -0.248055436113470 + 29 -0.584901384706089 -0.652393117812060 -0.029270107967556 + 29 0.166695180220869 0.049949491158372 0.701215051227936 + 29 0.262530929738005 -0.424629723053038 0.497231139187427 + 29 0.434073680361917 0.536906481206946 0.614099629544981 + 29 0.126446357101333 -0.140124407558969 0.246596360250822 + 29 -0.053681631255868 -0.036330636517521 0.392973190075377 + 29 -0.288556182948704 0.383683900082455 0.535643218018730 + 29 0.420659426328384 -0.493922994824245 0.235216395593431 + 29 -0.069693648672635 0.483395547421749 -0.046128480608811 + 29 -0.427437483360769 -0.155289377128056 0.375650828130890 + 29 0.652657576828947 -0.140836674735303 0.182021318238108 + 29 -0.246142626592144 0.218613885952354 -0.473449883682525 + 29 0.168613935309066 -0.512038738098989 0.458962290557089 + 29 -0.788864657497643 0.173052887538420 -0.675126286980062 + 29 -0.939406443549440 -0.236390208901451 0.217784371126876 + 29 0.556812819782748 0.361709135597738 -0.327213648001834 + 29 -0.475126270165318 0.191878805847345 0.154384874562532 + 29 -0.583600879693387 -0.529708505432241 -0.265366349206764 + 29 0.530585677009782 0.800476701382245 0.414306593042748 + 29 0.480902860132347 -0.444799231015434 -0.223618427135437 + 29 0.620242328880434 0.141216011385430 0.270731569200078 + 29 -0.682781998274794 -0.351334639217717 0.145205810195105 + 29 -0.596050562440362 0.556991295098692 -0.597855490153884 + 29 -0.110907141964447 0.380499535968297 0.509682277497706 + 29 0.319664019325747 -0.289377334783440 -0.700592056117224 + 29 -0.133788923091691 0.287975441190572 0.257125602415149 + 29 -0.154659957201885 0.672001539746123 -0.626293698872351 + 29 0.546412222637769 -0.094146187038754 -0.727090159099600 + 29 0.095934455840441 0.289305581534547 0.743570150711012 + 29 -0.249636835075705 0.541725521651535 -0.401354640598600 + 29 -0.103606162393315 0.425757642941140 0.560168519268713 + 29 0.441180893693349 -0.279486647284300 -0.378201685544112 + 29 0.472832181506959 -0.493828608472549 -0.262543700631256 + 29 -0.320716257611711 0.229234537163626 0.526380739246796 + 29 -0.060339255741490 0.443609383657190 0.458629756076522 + Velocity (bohr/fs) + 29 0.001124399202208 -0.000237717251733 -0.002210030687685 + 29 0.000176424447720 -0.003839020808318 -0.000194539415313 + 29 0.000590476514183 -0.000192912825219 -0.000050996126003 + 29 -0.001762719706126 0.000847292244539 -0.000479757044081 + 29 -0.002248941866428 0.000140191848717 -0.000470944150212 + 29 0.001257524972520 -0.001694488657278 0.002286233097754 + 29 0.000669267798586 0.000056937236012 0.002072395943461 + 29 -0.002391264727816 -0.002389923468627 0.000483620513311 + 29 -0.001188851548160 -0.000081775961553 0.001716107672830 + 29 0.000341922781735 -0.001055507479282 0.000067489658129 + 29 -0.001882435255502 0.000382189360024 0.001972812502702 + 29 0.000358694063001 0.000173421126964 0.001886476270114 + 29 -0.000958222816734 -0.000721566091271 -0.000949149958097 + 29 0.001770628418389 0.001361417061144 0.001910284988627 + 29 0.000406298062848 -0.002813473077911 0.000698933685910 + 29 0.001297359575608 0.000783634273397 0.002283325878181 + 29 -0.000808976910028 -0.000073551396863 0.001784041162579 + 29 0.001247783451357 0.001314244312853 0.000296302786854 + 29 0.000356305532679 0.000523586244160 0.001440781130139 + 29 0.002248820421496 -0.001844463796817 0.000387624157476 + 29 0.000612084631387 0.000111650743422 0.002199054923119 + 29 0.000463664021900 -0.001394804962845 0.003729042330501 + 29 0.001967866800761 -0.001265159035546 0.002163722103565 + 29 0.001239008002408 0.000289891246068 0.000439167568913 + 29 -0.001820007588668 -0.000929697441524 0.000295514474181 + 29 -0.001053370063834 0.000714586977000 -0.000117565735362 + 29 -0.001333685966077 0.003281238131037 0.001865078817108 + 29 0.001298833738876 -0.001193328156946 0.000208615051629 + 29 0.001464377517700 -0.000036857077300 -0.000545909476225 + 29 -0.000030085520340 0.000928452928036 0.001666393084558 + 29 0.000900262029139 0.002589867159013 -0.000792954848844 + 29 0.000923277032887 0.001069489159079 -0.001970813747317 + 29 0.000287806456109 -0.000781881370775 0.000424163529817 + 29 -0.000487707047167 0.002186194186454 0.000442522857290 + 29 -0.000598300876631 -0.001321366396498 0.000882892548898 + 29 -0.000377791474323 -0.000924921893937 -0.000444613270763 + 29 0.001761479081046 -0.002540510327520 0.002192559968305 + 29 0.002024760087980 0.002466205460809 -0.000260258231434 + 29 -0.001305038077058 -0.000577135530031 0.002077866968696 + 29 -0.002370234668787 0.000526189899160 0.005490373693087 + 29 -0.002168362416642 -0.000755260487087 0.001487952507746 + 29 0.000591209965319 -0.000701366788354 0.000060525376796 + 29 0.001077548523869 -0.000216898691689 0.002389866961864 + 29 0.000500959812623 0.000421183124286 -0.001653093437617 + 29 -0.001577501442670 -0.000190373926250 0.004347007830018 + 29 0.001916612693279 -0.002768673223875 0.001515631430274 + 29 0.002323036319521 0.000410361618599 0.001602462703514 + 29 0.000102715570085 0.000399000341779 0.002311819727400 + 29 0.001263936260450 -0.000582515082417 -0.000002676517215 + 29 0.000961345528770 -0.000435207850671 -0.003048311736463 + 29 -0.000441366909990 0.000815440841803 0.001443247286668 + 29 0.001681771507641 0.000103465635971 -0.002298340059800 + 29 -0.000115386840285 -0.000093826868173 -0.000035042635878 + 29 -0.000464470515030 0.002301988599662 -0.000175068580249 + 29 0.001511287328517 0.001998519421200 0.000111453914462 + 29 0.001465545861483 -0.000725304379534 -0.002751358649321 + 29 0.000582009810256 0.003437879508783 -0.000558399620119 + 29 -0.000209107195649 -0.000090401669527 0.002335113912485 + 29 0.000562736146510 -0.000246872396415 0.002014287397277 + 29 0.001906282871607 -0.000966920643915 0.001444704975646 + 29 0.001401073113421 0.001131218691766 -0.001641863901720 + 29 -0.001382032531671 -0.000202702537315 -0.001089294071081 + 29 -0.000737465049729 -0.000968537319353 -0.000134726842052 + 29 0.002029371399090 -0.000452231138856 0.002737355261135 + 29 -0.001604172679284 0.000081781862869 0.002427381223362 + 29 -0.001744573458700 0.001549871121248 -0.001326753111803 + 29 -0.000152133854465 -0.002016087316983 -0.000125812511330 + 29 0.001795435416441 -0.001997378717384 0.000046423387213 + 29 -0.001987789051731 0.000912240281839 0.000891862779031 + 29 -0.003668636316911 0.000633259564559 0.000607038555085 + 29 0.001965288945826 -0.000009681519491 -0.000561809787006 + 29 -0.000987258978567 -0.004409441856276 -0.002823097373433 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459069E+06 + 29 0.1661639328E+03 -0.1678721538E+04 0.1899756508E+02 + 29 0.1662271743E+03 -0.1678748127E+04 0.1899890623E+02 + 29 0.1661792713E+03 -0.1678627517E+04 0.1899953891E+02 + 29 0.1661962517E+03 -0.1678365069E+04 0.1900224385E+02 + 29 0.1662193793E+03 -0.1678476435E+04 0.1900061940E+02 + 29 0.1662397972E+03 -0.1678196657E+04 0.1900352456E+02 + 29 0.1661726666E+03 -0.1678620919E+04 0.1900247108E+02 + 29 0.1661790395E+03 -0.1678978920E+04 0.1899340828E+02 + 29 0.1662606482E+03 -0.1678596711E+04 0.1899946145E+02 + 29 0.1661866576E+03 -0.1679077452E+04 0.1899480847E+02 + 29 0.1662028351E+03 -0.1678323592E+04 0.1900202168E+02 + 29 0.1662563259E+03 -0.1678513139E+04 0.1900113535E+02 + 29 0.1661729302E+03 -0.1678385288E+04 0.1900038589E+02 + 29 0.1662558277E+03 -0.1678242176E+04 0.1900299220E+02 + 29 0.1662444220E+03 -0.1678766813E+04 0.1899710458E+02 + 29 0.1662272977E+03 -0.1678370822E+04 0.1900210274E+02 + 29 0.1662426873E+03 -0.1678487122E+04 0.1900071732E+02 + 29 0.1661375699E+03 -0.1678625526E+04 0.1900215279E+02 + 29 0.1661911781E+03 -0.1678709856E+04 0.1899709220E+02 + 29 0.1662114980E+03 -0.1678602799E+04 0.1899681027E+02 + 29 0.1662010197E+03 -0.1678474430E+04 0.1899934070E+02 + 29 0.1662304357E+03 -0.1678852867E+04 0.1899636031E+02 + 29 0.1662045371E+03 -0.1678762161E+04 0.1899937127E+02 + 29 0.1662017589E+03 -0.1678520583E+04 0.1900012459E+02 + 29 0.1661754963E+03 -0.1679072529E+04 0.1899304718E+02 + 29 0.1662644213E+03 -0.1678124941E+04 0.1900438489E+02 + 29 0.1662260972E+03 -0.1678253412E+04 0.1899978189E+02 + 29 0.1662687732E+03 -0.1678596256E+04 0.1899876737E+02 + 29 0.1662764482E+03 -0.1678020412E+04 0.1900651008E+02 + 29 0.1661650905E+03 -0.1678627288E+04 0.1899641288E+02 + 29 0.1662644693E+03 -0.1678273366E+04 0.1900165045E+02 + 29 0.1661620402E+03 -0.1678470211E+04 0.1900106196E+02 + 29 0.1661593757E+03 -0.1678541295E+04 0.1900105259E+02 + 29 0.1662909121E+03 -0.1678163658E+04 0.1900658438E+02 + 29 0.1662300517E+03 -0.1678506465E+04 0.1899730437E+02 + 29 0.1661733558E+03 -0.1678621995E+04 0.1899702447E+02 + 29 0.1662728785E+03 -0.1678558823E+04 0.1899798852E+02 + 29 0.1662713494E+03 -0.1678461011E+04 0.1900142064E+02 + 29 0.1661928039E+03 -0.1678495917E+04 0.1899687870E+02 + 29 0.1661992243E+03 -0.1678481267E+04 0.1900028475E+02 + 29 0.1661927362E+03 -0.1678491192E+04 0.1900275711E+02 + 29 0.1661903345E+03 -0.1678524970E+04 0.1899844532E+02 + 29 0.1661916035E+03 -0.1678480644E+04 0.1899822293E+02 + 29 0.1662455076E+03 -0.1678317477E+04 0.1900185712E+02 + 29 0.1661932121E+03 -0.1678684778E+04 0.1899792869E+02 + 29 0.1662169826E+03 -0.1678441914E+04 0.1900052213E+02 + 29 0.1661995280E+03 -0.1678391458E+04 0.1900129283E+02 + 29 0.1661528969E+03 -0.1678895878E+04 0.1899545690E+02 + 29 0.1662394028E+03 -0.1678045610E+04 0.1900311139E+02 + 29 0.1662348224E+03 -0.1678421082E+04 0.1899936050E+02 + 29 0.1663098130E+03 -0.1678330442E+04 0.1899991057E+02 + 29 0.1662905363E+03 -0.1678074768E+04 0.1900364832E+02 + 29 0.1662645144E+03 -0.1678283567E+04 0.1899988786E+02 + 29 0.1661986887E+03 -0.1678376620E+04 0.1900058222E+02 + 29 0.1661798976E+03 -0.1678414174E+04 0.1900027244E+02 + 29 0.1662510934E+03 -0.1678106181E+04 0.1900308207E+02 + 29 0.1662325837E+03 -0.1678238456E+04 0.1900102720E+02 + 29 0.1661620953E+03 -0.1678497132E+04 0.1899937498E+02 + 29 0.1662083326E+03 -0.1678667737E+04 0.1899834454E+02 + 29 0.1661791359E+03 -0.1678377343E+04 0.1900217866E+02 + 29 0.1662066765E+03 -0.1678423488E+04 0.1899948383E+02 + 29 0.1661918236E+03 -0.1678636577E+04 0.1899678489E+02 + 29 0.1662234011E+03 -0.1678208526E+04 0.1900497324E+02 + 29 0.1662107699E+03 -0.1678671860E+04 0.1899714097E+02 + 29 0.1662407632E+03 -0.1678347765E+04 0.1900058896E+02 + 29 0.1662189809E+03 -0.1678489296E+04 0.1899796516E+02 + 29 0.1662352628E+03 -0.1677999135E+04 0.1900533210E+02 + 29 0.1662075363E+03 -0.1678331692E+04 0.1899956476E+02 + 29 0.1661849558E+03 -0.1678507714E+04 0.1899898791E+02 + 29 0.1662304010E+03 -0.1678090901E+04 0.1900418742E+02 + 29 0.1662376243E+03 -0.1678603755E+04 0.1899828330E+02 + 29 0.1661793411E+03 -0.1678448373E+04 0.1899898874E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6600000000E+02, Etot,Ep,Ek (eV) = -0.3576778950E+06 -0.3576784338E+06 0.5388359955E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6600000000E+02 0.57898E+02 0.30000E+03 0.28375E+03 0.10000E+03 0.18727E+05 + TOTAL MOMENTUM + 0.74175E+00 -0.68726E+00 0.31156E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.4410669699E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725061E+03 -0.174701E+01 0.257622E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.174703E+01 0.725351E+03 -0.324822E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.257646E+00 -0.324805E+00 0.726340E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619284160E-02 0.1113007378E-04 -0.1641358980E-05 + 0.1113007378E-04 -0.4621132377E-02 0.2069353090E-05 + -0.1641358980E-05 0.2069353090E-05 -0.4627437529E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998633086346369 0.998549650862733 0.998180744207326 1 1 1 + 29 0.156111390181855 0.171552244587867 0.985934266175867 1 1 1 + 29 0.158877365545165 0.987495899457952 0.243013823134049 1 1 1 + 29 0.007162614090403 0.167491854019695 0.261414677097806 1 1 1 + 29 0.979589100015050 0.998929386838670 0.481320578724896 1 1 1 + 29 0.164469314913930 0.155261404196881 0.502363195431399 1 1 1 + 29 0.174877156788990 0.991953228029820 0.738586099401192 1 1 1 + 29 0.002296985023594 0.160817706554468 0.733512243141174 1 1 1 + 29 0.995744538488487 0.316862873194307 0.016973301633703 1 1 1 + 29 0.151325632935043 0.484790518207908 0.020798643131442 1 1 1 + 29 0.169011182523421 0.335425098022148 0.283968752556570 1 1 1 + 29 0.005913584299936 0.510504689940679 0.263787422913779 1 1 1 + 29 0.000123657978356 0.333154502637643 0.504051094179475 1 1 1 + 29 0.163108587030215 0.500098008778074 0.528842612491958 1 1 1 + 29 0.186817867346362 0.331630304430808 0.739123075130165 1 1 1 + 29 0.991045091298223 0.489561278272429 0.763139934072985 1 1 1 + 29 0.994261614026890 0.678947967468464 0.995937840368216 1 1 1 + 29 0.163026884380963 0.828285772432272 0.995872990173848 1 1 1 + 29 0.174632373286094 0.667974378785391 0.276037513631368 1 1 1 + 29 0.997966671516812 0.824650029571033 0.265183601895540 1 1 1 + 29 0.998137260717887 0.659816481221438 0.521078376163782 1 1 1 + 29 0.181177999339554 0.829647453331309 0.506187634279079 1 1 1 + 29 0.155850973408071 0.653736290786093 0.770342739794859 1 1 1 + 29 0.999540252309087 0.849348741984242 0.728085343942369 1 1 1 + 29 0.335355599416180 0.011548334405577 0.016056756141761 1 1 1 + 29 0.506288019560584 0.159428691355130 0.972520065437902 1 1 1 + 29 0.506016448498866 0.000842730628230 0.240092723374267 1 1 1 + 29 0.325772019448713 0.164153348171361 0.271356429830633 1 1 1 + 29 0.344519604926411 0.008995922737904 0.494596952929150 1 1 1 + 29 0.511248515251277 0.175810601590529 0.494609447340025 1 1 1 + 29 0.514020694116355 0.995565171977002 0.721877992163287 1 1 1 + 29 0.343293298833536 0.157581894920734 0.743813755000317 1 1 1 + 29 0.327702496803039 0.316479356919212 0.018852211474731 1 1 1 + 29 0.501275046326207 0.494367678768671 0.016408731194572 1 1 1 + 29 0.505435524198856 0.328279604457142 0.225076918280112 1 1 1 + 29 0.331494277943496 0.502625308226260 0.258325132590942 1 1 1 + 29 0.346705699573143 0.336761995754832 0.499842363551196 1 1 1 + 29 0.494304246502623 0.491897278544251 0.506970027457005 1 1 1 + 29 0.502546020494615 0.337509573186181 0.774208379588770 1 1 1 + 29 0.334079091450930 0.494726275314663 0.793815025395676 1 1 1 + 29 0.338065281984114 0.675980608574846 0.028801504294228 1 1 1 + 29 0.507103312009763 0.829788564032976 0.016745540031771 1 1 1 + 29 0.497542364988175 0.667132608814056 0.272961905776439 1 1 1 + 29 0.333789773281655 0.842625454100467 0.263351969012891 1 1 1 + 29 0.338460401568502 0.654402538073802 0.532074305186390 1 1 1 + 29 0.500768633353170 0.835407444690153 0.500900364013456 1 1 1 + 29 0.495827964919900 0.660504689877133 0.773221305938130 1 1 1 + 29 0.348388602953572 0.834181515058076 0.767385670577116 1 1 1 + 29 0.661728358270056 0.002233356386603 0.980751513061407 1 1 1 + 29 0.837874152464498 0.157243996918063 0.000865795411917 1 1 1 + 29 0.819375135474907 0.008449210699095 0.233953743179980 1 1 1 + 29 0.653301261226311 0.164748116914039 0.239513444194812 1 1 1 + 29 0.676822597100377 0.007948132041972 0.489607092297510 1 1 1 + 29 0.824597513140366 0.175968197577508 0.502641950464511 1 1 1 + 29 0.823032905503978 0.992953950077849 0.741246835223087 1 1 1 + 29 0.677920556848982 0.180584045979974 0.753995605693207 1 1 1 + 29 0.679715214368904 0.333557202650144 0.995615624594918 1 1 1 + 29 0.847440894205842 0.499492413514742 0.021432591739190 1 1 1 + 29 0.819118763412523 0.323127953619579 0.254918072147128 1 1 1 + 29 0.660297486165927 0.507068026626885 0.238634209606602 1 1 1 + 29 0.662856456376951 0.346707561040776 0.512927151660511 1 1 1 + 29 0.836426033272326 0.495494900941476 0.477886268759272 1 1 1 + 29 0.834735829055010 0.340371088480943 0.756963768552940 1 1 1 + 29 0.668929073017679 0.511347266024141 0.741573294103808 1 1 1 + 29 0.674540616891326 0.665058815425737 0.990392261560065 1 1 1 + 29 0.830587032240587 0.843041337557140 0.016040581257045 1 1 1 + 29 0.828295512298543 0.673327477359094 0.240515043078129 1 1 1 + 29 0.664983967427061 0.838033976170818 0.266366825017598 1 1 1 + 29 0.672559225854748 0.660946139170028 0.495048609929365 1 1 1 + 29 0.833883871239486 0.822064791130215 0.497202495039080 1 1 1 + 29 0.833489721712908 0.673200254329963 0.764328646976118 1 1 1 + 29 0.664074884913391 0.830608370939841 0.754073457324016 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001366913653631 -0.001450349137267 -0.001819255792674 1 1 1 + 29 0.156111390181855 0.171552244587868 -0.014065733824133 1 1 1 + 29 0.158877365545165 -0.012504100542048 0.243013823134050 1 1 1 + 29 0.007162614090402 0.167491854019695 0.261414677097806 1 1 1 + 29 -0.020410899984951 -0.001070613161330 0.481320578724896 1 1 1 + 29 0.164469314913930 0.155261404196880 0.502363195431399 1 1 1 + 29 0.174877156788989 -0.008046771970180 0.738586099401192 1 1 1 + 29 0.002296985023594 0.160817706554469 0.733512243141174 1 1 1 + 29 -0.004255461511513 0.316862873194307 0.016973301633704 1 1 1 + 29 0.151325632935043 0.484790518207909 0.020798643131442 1 1 1 + 29 0.169011182523421 0.335425098022148 0.283968752556570 1 1 1 + 29 0.005913584299936 0.510504689940680 0.263787422913778 1 1 1 + 29 0.000123657978356 0.333154502637643 0.504051094179474 1 1 1 + 29 0.163108587030215 0.500098008778074 0.528842612491959 1 1 1 + 29 0.186817867346363 0.331630304430809 0.739123075130165 1 1 1 + 29 -0.008954908701777 0.489561278272429 0.763139934072985 1 1 1 + 29 -0.005738385973109 0.678947967468464 -0.004062159631783 1 1 1 + 29 0.163026884380964 0.828285772432272 -0.004127009826152 1 1 1 + 29 0.174632373286093 0.667974378785391 0.276037513631368 1 1 1 + 29 -0.002033328483189 0.824650029571033 0.265183601895539 1 1 1 + 29 -0.001862739282113 0.659816481221440 0.521078376163782 1 1 1 + 29 0.181177999339554 0.829647453331310 0.506187634279078 1 1 1 + 29 0.155850973408070 0.653736290786092 0.770342739794860 1 1 1 + 29 -0.000459747690914 0.849348741984243 0.728085343942370 1 1 1 + 29 0.335355599416180 0.011548334405576 0.016056756141761 1 1 1 + 29 0.506288019560584 0.159428691355129 -0.027479934562098 1 1 1 + 29 0.506016448498866 0.000842730628229 0.240092723374268 1 1 1 + 29 0.325772019448713 0.164153348171360 0.271356429830633 1 1 1 + 29 0.344519604926411 0.008995922737905 0.494596952929150 1 1 1 + 29 0.511248515251276 0.175810601590528 0.494609447340026 1 1 1 + 29 0.514020694116355 -0.004434828022998 0.721877992163287 1 1 1 + 29 0.343293298833535 0.157581894920734 0.743813755000318 1 1 1 + 29 0.327702496803038 0.316479356919212 0.018852211474730 1 1 1 + 29 0.501275046326208 0.494367678768671 0.016408731194573 1 1 1 + 29 0.505435524198857 0.328279604457143 0.225076918280112 1 1 1 + 29 0.331494277943496 0.502625308226260 0.258325132590941 1 1 1 + 29 0.346705699573143 0.336761995754831 0.499842363551195 1 1 1 + 29 0.494304246502624 0.491897278544251 0.506970027457006 1 1 1 + 29 0.502546020494616 0.337509573186181 0.774208379588770 1 1 1 + 29 0.334079091450930 0.494726275314662 0.793815025395675 1 1 1 + 29 0.338065281984115 0.675980608574846 0.028801504294228 1 1 1 + 29 0.507103312009762 0.829788564032975 0.016745540031770 1 1 1 + 29 0.497542364988175 0.667132608814055 0.272961905776439 1 1 1 + 29 0.333789773281654 0.842625454100466 0.263351969012892 1 1 1 + 29 0.338460401568502 0.654402538073800 0.532074305186390 1 1 1 + 29 0.500768633353170 0.835407444690153 0.500900364013456 1 1 1 + 29 0.495827964919900 0.660504689877134 0.773221305938130 1 1 1 + 29 0.348388602953572 0.834181515058076 0.767385670577116 1 1 1 + 29 0.661728358270055 0.002233356386604 -0.019248486938592 1 1 1 + 29 0.837874152464498 0.157243996918062 0.000865795411916 1 1 1 + 29 0.819375135474908 0.008449210699095 0.233953743179980 1 1 1 + 29 0.653301261226310 0.164748116914039 0.239513444194812 1 1 1 + 29 0.676822597100378 0.007948132041972 0.489607092297510 1 1 1 + 29 0.824597513140366 0.175968197577508 0.502641950464511 1 1 1 + 29 0.823032905503978 -0.007046049922150 0.741246835223087 1 1 1 + 29 0.677920556848983 0.180584045979975 0.753995605693206 1 1 1 + 29 0.679715214368904 0.333557202650144 -0.004384375405081 1 1 1 + 29 0.847440894205842 0.499492413514742 0.021432591739190 1 1 1 + 29 0.819118763412523 0.323127953619579 0.254918072147129 1 1 1 + 29 0.660297486165926 0.507068026626884 0.238634209606603 1 1 1 + 29 0.662856456376951 0.346707561040776 0.512927151660511 1 1 1 + 29 0.836426033272326 0.495494900941475 0.477886268759272 1 1 1 + 29 0.834735829055011 0.340371088480944 0.756963768552941 1 1 1 + 29 0.668929073017679 0.511347266024141 0.741573294103808 1 1 1 + 29 0.674540616891325 0.665058815425737 -0.009607738439934 1 1 1 + 29 0.830587032240588 0.843041337557140 0.016040581257045 1 1 1 + 29 0.828295512298543 0.673327477359094 0.240515043078129 1 1 1 + 29 0.664983967427060 0.838033976170818 0.266366825017598 1 1 1 + 29 0.672559225854748 0.660946139170029 0.495048609929365 1 1 1 + 29 0.833883871239486 0.822064791130215 0.497202495039079 1 1 1 + 29 0.833489721712908 0.673200254329963 0.764328646976118 1 1 1 + 29 0.664074884913390 0.830608370939840 0.754073457324016 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.181329305071663 0.074764204079142 0.080136445364263 + 29 -0.686575971631655 0.822592448829769 -0.343351894430072 + 29 -0.200737619835309 -0.657097807840697 -0.453982612988005 + 29 0.565004307438209 0.270357496668872 0.262830469184955 + 29 -0.584694866417377 -0.279396665249214 -0.208107810473178 + 29 -0.105810877545104 -0.139705984751826 -0.212002286050596 + 29 0.026489703133139 -0.427045967181864 -0.676173709158068 + 29 0.515663744721564 0.013767263263286 -0.473345154450011 + 29 0.141636171138208 -0.912011621213618 0.380658399685676 + 29 -0.706919998703276 -0.397893184399172 0.520571081002334 + 29 0.047331692450711 0.049146407494659 0.709543361219283 + 29 0.053662324451678 0.335532347190669 0.051581696010516 + 29 0.159105746179862 0.019170051653679 -0.102217762028505 + 29 -0.464656815656743 -0.018802434489313 0.634330315044594 + 29 0.978254784075394 0.491806306847747 -0.452808111461470 + 29 -0.508827559811113 -0.410560206026286 0.097854489332802 + 29 -0.183430080667454 0.462102136753992 -0.394547482431115 + 29 -0.291442372882292 -0.325111440969243 -0.101197711389773 + 29 0.287190437109362 0.059524644848866 0.474616314678196 + 29 -0.379183395911662 -0.097191207717463 0.363299521824575 + 29 -0.069390203149503 -0.402725916135064 0.242730758880380 + 29 0.422440000471891 -0.061489714112524 -0.465268619756545 + 29 -0.768996246772147 -0.513445606401251 0.021048494489952 + 29 -0.169987452702508 0.898450247715475 -0.784682090053910 + 29 0.359938812906068 0.570966995391561 0.579747637671587 + 29 0.263610208726174 -0.285434836926919 -0.814499617803842 + 29 0.344532416977030 -0.175650354955135 -0.544278267971115 + 29 -0.418826516048386 -0.202897721321436 0.745325555247147 + 29 0.329514155363622 0.807682411101256 -0.242986189313803 + 29 0.258971658244871 0.155886377882069 -0.433324498414620 + 29 0.399203064113835 -0.652813803819875 -0.794020808439160 + 29 0.403179519521616 -0.466116512262364 -0.050459734155441 + 29 -0.039386717965671 -0.463008978902554 0.321732935121891 + 29 0.100203739936941 -0.751931882026657 0.349313295676986 + 29 0.274679245118924 -0.006047205721351 -0.964749256652935 + 29 0.035361363799775 0.365545558227596 0.151663078783630 + 29 0.329771950164274 0.388978693593343 -0.237458844666913 + 29 -0.575966081640866 -0.639501882428584 -0.035194449661208 + 29 0.159125150287651 0.040852780867524 0.709085372552380 + 29 0.254915200078826 -0.423419173227001 0.508914909613987 + 29 0.422690944815997 0.532309480239298 0.617545263598987 + 29 0.126046675411712 -0.146866974970431 0.238277297458252 + 29 -0.042002733256967 -0.035101134790682 0.404371862608823 + 29 -0.288596656858097 0.384509160301978 0.523473057570531 + 29 0.410850440562940 -0.490271316666667 0.243979276928948 + 29 -0.058831569801093 0.471378730245235 -0.043121556745847 + 29 -0.414157513057851 -0.149847640187502 0.380776948122232 + 29 0.645015685625634 -0.140600661108364 0.186289081714115 + 29 -0.235351233397647 0.218542724119437 -0.469768356913259 + 29 0.174401764758484 -0.514150845816237 0.445747885898363 + 29 -0.791397713841559 0.174475071201797 -0.663516789889552 + 29 -0.931520191395890 -0.238234426344022 0.211760727294267 + 29 0.555039417807447 0.358958556197394 -0.325828140032849 + 29 -0.475779315709199 0.204482078226232 0.155397732921565 + 29 -0.573370622385860 -0.516290726531790 -0.262450745253190 + 29 0.543689965168998 0.794443304532276 0.397798037665751 + 29 0.482469357887713 -0.430384949256560 -0.224974344632337 + 29 0.615163784048008 0.142517430565193 0.278686994958684 + 29 -0.681439383766123 -0.350003856094484 0.160312259903909 + 29 -0.582512867090085 0.555343342490685 -0.593313956370900 + 29 -0.097389510651461 0.382559482480959 0.498040839552956 + 29 0.311034274350355 -0.295257947786809 -0.709271530614396 + 29 -0.144413651763113 0.278100342087916 0.255622039742622 + 29 -0.150557990773391 0.669991046095411 -0.617916439018233 + 29 0.533808067953382 -0.094822951172944 -0.721280449609398 + 29 0.086019586653801 0.297000249271387 0.736412040473527 + 29 -0.252242547672696 0.526585526100342 -0.406326806427615 + 29 -0.090851944949628 0.413382273337973 0.564298724189557 + 29 0.432846825475748 -0.268325240314091 -0.380007203307467 + 29 0.451319034921879 -0.490679888203705 -0.260249625094172 + 29 -0.310193487142537 0.230375590662639 0.516307259149838 + 29 -0.067393701479429 0.417791089050143 0.441824160403759 + Velocity (bohr/fs) + 29 0.001217468476266 -0.000267460706057 -0.002312001747392 + 29 0.000383542478022 -0.004214702296854 -0.000101084782208 + 29 0.000670657351037 -0.000007873600041 0.000078743467185 + 29 -0.001990331446780 0.000799196462139 -0.000574029851660 + 29 -0.002157133154637 0.000227113454613 -0.000426183200772 + 29 0.001333339105097 -0.001712971725251 0.002429376397255 + 29 0.000684450058189 0.000183418538404 0.002342555456616 + 29 -0.002626079555250 -0.002478141221932 0.000639302001830 + 29 -0.001272723062649 0.000181918961417 0.001665302990527 + 29 0.000561039684684 -0.000975651361550 -0.000083441168037 + 29 -0.001963579847168 0.000381912228562 0.001834194527034 + 29 0.000355128711807 0.000081233549161 0.001937235330416 + 29 -0.001038519909223 -0.000753130482137 -0.000954158338960 + 29 0.001968858641043 0.001416281196459 0.001791628546356 + 29 0.000135182911632 -0.003056189754697 0.000855809948870 + 29 0.001492186590741 0.000932036848226 0.002334888927365 + 29 -0.000784449089310 -0.000211495046740 0.001962111190394 + 29 0.001377100578637 0.001455782979545 0.000336021608484 + 29 0.000284551214673 0.000524616915579 0.001351976106204 + 29 0.002439684536935 -0.001880866171357 0.000294209649518 + 29 0.000653794407300 0.000233022280525 0.002205038209178 + 29 0.000355618655517 -0.001426123239560 0.003996025041273 + 29 0.002261922585393 -0.001160232948075 0.002232083324466 + 29 0.001332955014955 0.000037702272444 0.000684297169822 + 29 -0.001989558294015 -0.001129383086820 0.000137087757353 + 29 -0.001168089593952 0.000824014417172 0.000116061441616 + 29 -0.001482339504773 0.003448974463242 0.002090423377342 + 29 0.001467368047792 -0.001176624412019 -0.000001810285636 + 29 0.001419655077617 -0.000272867573769 -0.000494827531621 + 29 -0.000108563419954 0.000915109818278 0.001852325252174 + 29 0.000814720036035 0.002872584335151 -0.000588990401296 + 29 0.000837805638751 0.001243912719702 -0.002026091477192 + 29 0.000310289492597 -0.000673225699698 0.000344259952231 + 29 -0.000534850881905 0.002482925775415 0.000354429945195 + 29 -0.000700011640163 -0.001366504308252 0.001196195699789 + 29 -0.000401602990994 -0.001063796256401 -0.000505978111091 + 29 0.001726810645827 -0.002744873749223 0.002339601724537 + 29 0.002264543615206 0.002740450763701 -0.000259891632751 + 29 -0.001397935588545 -0.000610440595441 0.001944218472350 + 29 -0.002528110178542 0.000668249539243 0.005534277696284 + 29 -0.002368749639586 -0.000937559573275 0.001359883916442 + 29 0.000574898050955 -0.000683846912898 -0.000008141914474 + 29 0.001128952456423 -0.000214008707629 0.002356523023133 + 29 0.000602603979263 0.000323694345362 -0.001865112629300 + 29 -0.001753673772192 -0.000053339276252 0.004428098373552 + 29 0.002001962300729 -0.003004222671457 0.001581316941525 + 29 0.002526583419360 0.000469155732613 0.001547733391901 + 29 -0.000083118779998 0.000453940612068 0.002338384269247 + 29 0.001378127207233 -0.000666559518957 0.000134898772042 + 29 0.000944681246995 -0.000300550226570 -0.003286269763631 + 29 -0.000226053074621 0.000793048671955 0.001688774195777 + 29 0.002013275611469 0.000176334708426 -0.002440887995243 + 29 -0.000281677239950 -0.000202272491875 0.000059055158516 + 29 -0.000341817734749 0.002324117435740 -0.000226365748845 + 29 0.001732662172712 0.002220625547117 0.000192364284918 + 29 0.001359667749107 -0.000983292288977 -0.002965483042185 + 29 0.000461621224281 0.003685063144195 -0.000512325829557 + 29 -0.000396687224562 -0.000134955150003 0.002336053977145 + 29 0.000781403973352 -0.000153085202997 0.002039679418873 + 29 0.002144532869292 -0.001162867054372 0.001668757881809 + 29 0.001480153980186 0.001059148658333 -0.001845991800070 + 29 -0.001522103872711 -0.000124414235185 -0.000921362460038 + 29 -0.000722482146972 -0.001084810188191 -0.000214246328970 + 29 0.002144428032364 -0.000663815166936 0.003014061476665 + 29 -0.001817572429073 0.000112204446966 0.002723116161696 + 29 -0.001831744005856 0.001518144877493 -0.001588861839287 + 29 -0.000084167312420 -0.002242060361539 -0.000012297843009 + 29 0.001886198148384 -0.002189252869990 -0.000116086329515 + 29 -0.002184422103207 0.001023891448661 0.001033514638974 + 29 -0.003930984371392 0.000798956307844 0.000704434217841 + 29 0.002125655749421 -0.000077100710209 -0.000733515729113 + 29 -0.001002916820827 -0.004688369538898 -0.003052609349940 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 + 29 0.1661648854E+03 -0.1678726889E+04 0.1899765693E+02 + 29 0.1662258282E+03 -0.1678747112E+04 0.1899884658E+02 + 29 0.1661791439E+03 -0.1678627565E+04 0.1899951293E+02 + 29 0.1661957253E+03 -0.1678364152E+04 0.1900224520E+02 + 29 0.1662189215E+03 -0.1678477113E+04 0.1900061677E+02 + 29 0.1662381866E+03 -0.1678204678E+04 0.1900353885E+02 + 29 0.1661733300E+03 -0.1678614310E+04 0.1900250100E+02 + 29 0.1661788593E+03 -0.1678972013E+04 0.1899339808E+02 + 29 0.1662597610E+03 -0.1678587194E+04 0.1899935108E+02 + 29 0.1661867917E+03 -0.1679057693E+04 0.1899472802E+02 + 29 0.1662019752E+03 -0.1678330546E+04 0.1900202123E+02 + 29 0.1662561625E+03 -0.1678513440E+04 0.1900113484E+02 + 29 0.1661727006E+03 -0.1678391091E+04 0.1900041237E+02 + 29 0.1662553381E+03 -0.1678237099E+04 0.1900294468E+02 + 29 0.1662440460E+03 -0.1678778182E+04 0.1899713996E+02 + 29 0.1662256755E+03 -0.1678377216E+04 0.1900208194E+02 + 29 0.1662419153E+03 -0.1678487547E+04 0.1900069273E+02 + 29 0.1661381775E+03 -0.1678631769E+04 0.1900225300E+02 + 29 0.1661916393E+03 -0.1678709595E+04 0.1899711378E+02 + 29 0.1662101841E+03 -0.1678611623E+04 0.1899677084E+02 + 29 0.1662006259E+03 -0.1678469061E+04 0.1899927661E+02 + 29 0.1662294293E+03 -0.1678844344E+04 0.1899627193E+02 + 29 0.1662049892E+03 -0.1678749870E+04 0.1899941437E+02 + 29 0.1662016775E+03 -0.1678523021E+04 0.1900009070E+02 + 29 0.1661758949E+03 -0.1679079095E+04 0.1899316237E+02 + 29 0.1662636802E+03 -0.1678128299E+04 0.1900437860E+02 + 29 0.1662243900E+03 -0.1678267243E+04 0.1899979037E+02 + 29 0.1662689891E+03 -0.1678602790E+04 0.1899884539E+02 + 29 0.1662768672E+03 -0.1678022036E+04 0.1900651324E+02 + 29 0.1661654704E+03 -0.1678615243E+04 0.1899639011E+02 + 29 0.1662630637E+03 -0.1678271423E+04 0.1900158056E+02 + 29 0.1661633048E+03 -0.1678467527E+04 0.1900114500E+02 + 29 0.1661594957E+03 -0.1678534926E+04 0.1900101378E+02 + 29 0.1662897363E+03 -0.1678155982E+04 0.1900653971E+02 + 29 0.1662288601E+03 -0.1678506249E+04 0.1899723744E+02 + 29 0.1661727134E+03 -0.1678633337E+04 0.1899707964E+02 + 29 0.1662714478E+03 -0.1678565206E+04 0.1899801790E+02 + 29 0.1662691956E+03 -0.1678474999E+04 0.1900142169E+02 + 29 0.1661925249E+03 -0.1678500995E+04 0.1899685492E+02 + 29 0.1661998337E+03 -0.1678478767E+04 0.1900029728E+02 + 29 0.1661926424E+03 -0.1678488542E+04 0.1900278871E+02 + 29 0.1661894325E+03 -0.1678526950E+04 0.1899841880E+02 + 29 0.1661917216E+03 -0.1678480114E+04 0.1899825391E+02 + 29 0.1662444419E+03 -0.1678322048E+04 0.1900185481E+02 + 29 0.1661932668E+03 -0.1678695339E+04 0.1899799445E+02 + 29 0.1662161575E+03 -0.1678444685E+04 0.1900052810E+02 + 29 0.1661998230E+03 -0.1678386673E+04 0.1900131064E+02 + 29 0.1661527397E+03 -0.1678893856E+04 0.1899542933E+02 + 29 0.1662373852E+03 -0.1678046877E+04 0.1900309046E+02 + 29 0.1662344829E+03 -0.1678422861E+04 0.1899940851E+02 + 29 0.1663094160E+03 -0.1678334239E+04 0.1899992615E+02 + 29 0.1662896014E+03 -0.1678082202E+04 0.1900367815E+02 + 29 0.1662641934E+03 -0.1678281908E+04 0.1899983611E+02 + 29 0.1662010809E+03 -0.1678372680E+04 0.1900067035E+02 + 29 0.1661796736E+03 -0.1678409049E+04 0.1900025858E+02 + 29 0.1662506516E+03 -0.1678115929E+04 0.1900312661E+02 + 29 0.1662306889E+03 -0.1678237613E+04 0.1900097146E+02 + 29 0.1661626686E+03 -0.1678485644E+04 0.1899930769E+02 + 29 0.1662098925E+03 -0.1678667817E+04 0.1899840712E+02 + 29 0.1661792844E+03 -0.1678373352E+04 0.1900220795E+02 + 29 0.1662066199E+03 -0.1678419327E+04 0.1899945820E+02 + 29 0.1661925528E+03 -0.1678636357E+04 0.1899678209E+02 + 29 0.1662234177E+03 -0.1678214200E+04 0.1900502760E+02 + 29 0.1662094990E+03 -0.1678668536E+04 0.1899708193E+02 + 29 0.1662402543E+03 -0.1678344524E+04 0.1900056843E+02 + 29 0.1662176473E+03 -0.1678489368E+04 0.1899787269E+02 + 29 0.1662350544E+03 -0.1678001928E+04 0.1900535680E+02 + 29 0.1662074968E+03 -0.1678333011E+04 0.1899958200E+02 + 29 0.1661855510E+03 -0.1678499990E+04 0.1899906544E+02 + 29 0.1662289221E+03 -0.1678089916E+04 0.1900413960E+02 + 29 0.1662366602E+03 -0.1678601421E+04 0.1899824816E+02 + 29 0.1661782753E+03 -0.1678451236E+04 0.1899902657E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6700000000E+02, Etot,Ep,Ek (eV) = -0.3576778441E+06 -0.3576784664E+06 0.6222479114E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6700000000E+02 0.66860E+02 0.30000E+03 0.28051E+03 0.10000E+03 0.18794E+05 + TOTAL MOMENTUM + 0.77567E+00 -0.71840E+00 0.32561E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.5369419120E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725163E+03 -0.171187E+01 0.260991E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.171188E+01 0.725421E+03 -0.322499E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.260988E+00 -0.322478E+00 0.726429E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619937342E-02 0.1090618567E-04 -0.1662734942E-05 + 0.1090618567E-04 -0.4621580898E-02 0.2054541774E-05 + -0.1662734942E-05 0.2054541774E-05 -0.4628001300E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998694964469880 0.998535813022194 0.998007251683104 1 1 1 + 29 0.156135282515681 0.171336669662313 0.985930316593173 1 1 1 + 29 0.158912156619291 0.987500099369701 0.243024462175529 1 1 1 + 29 0.007059578251907 0.167529752258841 0.261369055432670 1 1 1 + 29 0.979485794313330 0.998942646015690 0.481290934227619 1 1 1 + 29 0.164536433856400 0.155177101169977 0.502546835346128 1 1 1 + 29 0.174911046627755 0.991965343675207 0.738768121365432 1 1 1 + 29 0.002162643630007 0.160694237510864 0.733564945771558 1 1 1 + 29 0.995680186928514 0.316878303194161 0.017093670717808 1 1 1 + 29 0.151358504032254 0.484744726500852 0.020786955286708 1 1 1 + 29 0.168913096068943 0.335443767860680 0.284098286449313 1 1 1 + 29 0.005930889178605 0.510506389357710 0.263931548443995 1 1 1 + 29 0.000070844007812 0.333116874506495 0.503980912311706 1 1 1 + 29 0.163209852614655 0.500168648917308 0.528969756099835 1 1 1 + 29 0.186817761164156 0.331474716967445 0.739191730572315 1 1 1 + 29 0.991122934710232 0.489610548245090 0.763313269995308 1 1 1 + 29 0.994223842515881 0.678934209072674 0.996088499966727 1 1 1 + 29 0.163097479182937 0.828360519676650 0.995899143914071 1 1 1 + 29 0.174644532576460 0.668000080570099 0.276133499630056 1 1 1 + 29 0.998090779597184 0.824557070916254 0.265201764298611 1 1 1 + 29 0.998170294405332 0.659830896408580 0.521240496646631 1 1 1 + 29 0.181192751538118 0.829576884304751 0.506490921039443 1 1 1 + 29 0.155968955780396 0.653682117287889 0.770509203637511 1 1 1 + 29 0.999607800605028 0.849344340470087 0.728144670161826 1 1 1 + 29 0.335254035095947 0.011488118718073 0.016060916354181 1 1 1 + 29 0.506228024745499 0.159471709099012 0.972537270277595 1 1 1 + 29 0.505940243436561 0.001015663309023 0.240254534406001 1 1 1 + 29 0.325847998343536 0.164096188480068 0.271348481980623 1 1 1 + 29 0.344587978945734 0.008976693981264 0.494562547906779 1 1 1 + 29 0.511241300752474 0.175855070450183 0.494752314962897 1 1 1 + 29 0.514058464796265 0.995712743893759 0.721842331438695 1 1 1 + 29 0.343332191028860 0.157647079689842 0.743662982231182 1 1 1 + 29 0.327718219627108 0.316449076338436 0.018874547176088 1 1 1 + 29 0.501247718844343 0.494496544409505 0.016431537253493 1 1 1 + 29 0.505398755023564 0.328211616084545 0.225176358863640 1 1 1 + 29 0.331474037259164 0.502569793256077 0.258285758081649 1 1 1 + 29 0.346789363354329 0.336622625554033 0.500019566236387 1 1 1 + 29 0.494421010438733 0.492038179241491 0.506950988539576 1 1 1 + 29 0.502475313085516 0.337478897266962 0.774346134500542 1 1 1 + 29 0.333951449554932 0.494762502648125 0.794222972089269 1 1 1 + 29 0.337944401319788 0.675930212854979 0.028896582609384 1 1 1 + 29 0.507131052146329 0.829755545435216 0.016742434346713 1 1 1 + 29 0.497598862758318 0.667122199805386 0.273133644278769 1 1 1 + 29 0.333821790329435 0.842638882031794 0.263207201514962 1 1 1 + 29 0.338370224845763 0.654403308695382 0.532402423240277 1 1 1 + 29 0.500868711018835 0.835254587129009 0.501018903455142 1 1 1 + 29 0.495956643615356 0.660529093682505 0.773332894077275 1 1 1 + 29 0.348379957470113 0.834205096768195 0.767558340529259 1 1 1 + 29 0.661798612209160 0.002198644896051 0.980766511061826 1 1 1 + 29 0.837919964132531 0.157232627158208 0.000615715409774 1 1 1 + 29 0.819369411954094 0.008487472914281 0.234086810285359 1 1 1 + 29 0.653408000592796 0.164758560452702 0.239328947164723 1 1 1 + 29 0.676804695265303 0.007935553568013 0.489614917739344 1 1 1 + 29 0.824583820755547 0.176082473477546 0.502623417318810 1 1 1 + 29 0.823123171890824 0.993068110558188 0.741263951406659 1 1 1 + 29 0.677984447742147 0.180529541654120 0.753769983585510 1 1 1 + 29 0.679734824350589 0.333743668992326 0.995579724054435 1 1 1 + 29 0.847416846507049 0.499484698917797 0.021604119138007 1 1 1 + 29 0.819162427156934 0.323122778238266 0.255068708120083 1 1 1 + 29 0.660408321185932 0.507006253139650 0.238765046079645 1 1 1 + 29 0.662930825563841 0.346757616766872 0.512784078627836 1 1 1 + 29 0.836348082653685 0.495490770355496 0.477824899246605 1 1 1 + 29 0.834700869880158 0.340315138424049 0.756945089871865 1 1 1 + 29 0.669036884255366 0.511309536373490 0.741804851214430 1 1 1 + 29 0.674446399765030 0.665065064096100 0.990603175336793 1 1 1 + 29 0.830495238801080 0.843114842046398 0.015914211166692 1 1 1 + 29 0.828293084784644 0.673212177817297 0.240518383922190 1 1 1 + 29 0.665078505603964 0.837922096700309 0.266352240979340 1 1 1 + 29 0.672447450860084 0.660998988112675 0.495129772645366 1 1 1 + 29 0.833685015559981 0.822107995652597 0.497257827810844 1 1 1 + 29 0.833597713939190 0.673194806017527 0.764268458443273 1 1 1 + 29 0.664025426232992 0.830372043573342 0.753840867425251 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001305035530120 -0.001464186977806 -0.001992748316896 1 1 1 + 29 0.156135282515680 0.171336669662313 -0.014069683406827 1 1 1 + 29 0.158912156619291 -0.012499900630300 0.243024462175530 1 1 1 + 29 0.007059578251906 0.167529752258842 0.261369055432671 1 1 1 + 29 -0.020514205686671 -0.001057353984310 0.481290934227619 1 1 1 + 29 0.164536433856400 0.155177101169976 0.502546835346128 1 1 1 + 29 0.174911046627754 -0.008034656324792 0.738768121365432 1 1 1 + 29 0.002162643630007 0.160694237510864 0.733564945771559 1 1 1 + 29 -0.004319813071486 0.316878303194161 0.017093670717809 1 1 1 + 29 0.151358504032254 0.484744726500852 0.020786955286708 1 1 1 + 29 0.168913096068943 0.335443767860680 0.284098286449313 1 1 1 + 29 0.005930889178605 0.510506389357711 0.263931548443994 1 1 1 + 29 0.000070844007812 0.333116874506496 0.503980912311705 1 1 1 + 29 0.163209852614655 0.500168648917308 0.528969756099836 1 1 1 + 29 0.186817761164157 0.331474716967447 0.739191730572315 1 1 1 + 29 -0.008877065289768 0.489610548245089 0.763313269995308 1 1 1 + 29 -0.005776157484118 0.678934209072673 -0.003911500033272 1 1 1 + 29 0.163097479182938 0.828360519676650 -0.004100856085929 1 1 1 + 29 0.174644532576460 0.668000080570099 0.276133499630056 1 1 1 + 29 -0.001909220402817 0.824557070916254 0.265201764298610 1 1 1 + 29 -0.001829705594667 0.659830896408581 0.521240496646631 1 1 1 + 29 0.181192751538118 0.829576884304751 0.506490921039441 1 1 1 + 29 0.155968955780395 0.653682117287888 0.770509203637511 1 1 1 + 29 -0.000392199394973 0.849344340470087 0.728144670161827 1 1 1 + 29 0.335254035095947 0.011488118718072 0.016060916354181 1 1 1 + 29 0.506228024745499 0.159471709099011 -0.027462729722405 1 1 1 + 29 0.505940243436562 0.001015663309022 0.240254534406002 1 1 1 + 29 0.325847998343535 0.164096188480068 0.271348481980623 1 1 1 + 29 0.344587978945734 0.008976693981265 0.494562547906778 1 1 1 + 29 0.511241300752473 0.175855070450182 0.494752314962898 1 1 1 + 29 0.514058464796266 -0.004287256106241 0.721842331438695 1 1 1 + 29 0.343332191028860 0.157647079689843 0.743662982231183 1 1 1 + 29 0.327718219627108 0.316449076338436 0.018874547176088 1 1 1 + 29 0.501247718844344 0.494496544409505 0.016431537253494 1 1 1 + 29 0.505398755023565 0.328211616084545 0.225176358863640 1 1 1 + 29 0.331474037259164 0.502569793256077 0.258285758081648 1 1 1 + 29 0.346789363354329 0.336622625554032 0.500019566236386 1 1 1 + 29 0.494421010438734 0.492038179241490 0.506950988539577 1 1 1 + 29 0.502475313085517 0.337478897266963 0.774346134500542 1 1 1 + 29 0.333951449554932 0.494762502648124 0.794222972089268 1 1 1 + 29 0.337944401319788 0.675930212854979 0.028896582609384 1 1 1 + 29 0.507131052146329 0.829755545435215 0.016742434346713 1 1 1 + 29 0.497598862758319 0.667122199805386 0.273133644278770 1 1 1 + 29 0.333821790329434 0.842638882031794 0.263207201514962 1 1 1 + 29 0.338370224845763 0.654403308695380 0.532402423240277 1 1 1 + 29 0.500868711018835 0.835254587129009 0.501018903455142 1 1 1 + 29 0.495956643615356 0.660529093682506 0.773332894077274 1 1 1 + 29 0.348379957470113 0.834205096768195 0.767558340529259 1 1 1 + 29 0.661798612209158 0.002198644896051 -0.019233488938173 1 1 1 + 29 0.837919964132531 0.157232627158207 0.000615715409773 1 1 1 + 29 0.819369411954095 0.008487472914281 0.234086810285360 1 1 1 + 29 0.653408000592795 0.164758560452703 0.239328947164723 1 1 1 + 29 0.676804695265303 0.007935553568013 0.489614917739344 1 1 1 + 29 0.824583820755547 0.176082473477545 0.502623417318810 1 1 1 + 29 0.823123171890823 -0.006931889441811 0.741263951406659 1 1 1 + 29 0.677984447742147 0.180529541654120 0.753769983585509 1 1 1 + 29 0.679734824350590 0.333743668992326 -0.004420275945565 1 1 1 + 29 0.847416846507050 0.499484698917797 0.021604119138007 1 1 1 + 29 0.819162427156934 0.323122778238266 0.255068708120083 1 1 1 + 29 0.660408321185931 0.507006253139650 0.238765046079646 1 1 1 + 29 0.662930825563841 0.346757616766872 0.512784078627837 1 1 1 + 29 0.836348082653685 0.495490770355495 0.477824899246605 1 1 1 + 29 0.834700869880158 0.340315138424050 0.756945089871866 1 1 1 + 29 0.669036884255366 0.511309536373490 0.741804851214430 1 1 1 + 29 0.674446399765029 0.665065064096100 -0.009396824663206 1 1 1 + 29 0.830495238801080 0.843114842046397 0.015914211166692 1 1 1 + 29 0.828293084784644 0.673212177817296 0.240518383922190 1 1 1 + 29 0.665078505603964 0.837922096700309 0.266352240979340 1 1 1 + 29 0.672447450860084 0.660998988112676 0.495129772645366 1 1 1 + 29 0.833685015559981 0.822107995652597 0.497257827810844 1 1 1 + 29 0.833597713939190 0.673194806017527 0.764268458443273 1 1 1 + 29 0.664025426232991 0.830372043573341 0.753840867425250 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.173802230800111 0.078446802288429 0.067590548124935 + 29 -0.680865437102577 0.806193911740845 -0.345112035247922 + 29 -0.192383929828944 -0.657447599710230 -0.460561342986037 + 29 0.553305921911990 0.278713944611910 0.256731494455615 + 29 -0.590994861958133 -0.274589846144054 -0.205430164669893 + 29 -0.096123857900580 -0.143074841949892 -0.198311116688085 + 29 0.023791480716978 -0.426687900862018 -0.669716344454771 + 29 0.505144960096274 0.004199097971017 -0.466892973481583 + 29 0.131149932346299 -0.909264378735315 0.386842064633442 + 29 -0.699833564132246 -0.395229776974952 0.511378206513442 + 29 0.032822990452464 0.054931374549918 0.709048164603250 + 29 0.050013648954764 0.333180280968573 0.053719000178684 + 29 0.153637049795252 0.013207815795370 -0.114590588738173 + 29 -0.457296946970585 -0.005476961118228 0.633199530677494 + 29 0.981244815320828 0.481151079800137 -0.449390826813696 + 29 -0.499017011423844 -0.400853703222406 0.103549587689689 + 29 -0.189675304952794 0.458200086569569 -0.388035906203442 + 29 -0.285945405077360 -0.317247191933462 -0.102644819127089 + 29 0.284624259982333 0.061893615881264 0.471044095662242 + 29 -0.364626232522607 -0.102247960000787 0.356028685373251 + 29 -0.068387724198414 -0.402780155359817 0.246391947579418 + 29 0.415975983988361 -0.067070133006165 -0.452918406981948 + 29 -0.759199614992855 -0.521583124833289 0.017372551172250 + 29 -0.160651054654981 0.897349450030045 -0.777613305362596 + 29 0.349512576184414 0.564597105442113 0.583462816543448 + 29 0.254180059195769 -0.275308417152749 -0.812957284678837 + 29 0.332426764072324 -0.157818031496174 -0.532592257224982 + 29 -0.409303155392152 -0.210502142953055 0.743849593520747 + 29 0.333016409183656 0.814553879516241 -0.249032749925456 + 29 0.246586246667784 0.155943623132112 -0.421270831341265 + 29 0.395129274658564 -0.637035320790308 -0.795133706870220 + 29 0.403887733711302 -0.456415864482023 -0.061543582385528 + 29 -0.031422142703753 -0.458722334388160 0.316795111166129 + 29 0.091953148662009 -0.741609992159531 0.337701247635514 + 29 0.269544520590792 -0.014741531624886 -0.956639860820906 + 29 0.033583630006031 0.365597972138031 0.139570323688132 + 29 0.332477934211578 0.369968870079585 -0.226329945900042 + 29 -0.565356393911921 -0.624947041271977 -0.041620920716429 + 29 0.150164418525868 0.029969300453383 0.716819139923755 + 29 0.246007912494671 -0.420184156044209 0.519640026726858 + 29 0.410380090710838 0.528106236766312 0.617963942786408 + 29 0.125563892779772 -0.153530724334360 0.230147361819309 + 29 -0.029671947815429 -0.033465110614653 0.415822786435221 + 29 -0.286562711455905 0.385489117307538 0.510266008135801 + 29 0.397682483075997 -0.486571229111384 0.252256481847248 + 29 -0.045827935594899 0.458315148458781 -0.040108494164864 + 29 -0.399332748853615 -0.145122563517440 0.385179561430570 + 29 0.637173040664429 -0.140655038229039 0.189976189502640 + 29 -0.223572730972798 0.217360539431601 -0.463612676528838 + 29 0.180816762053789 -0.514900155110404 0.431629190303143 + 29 -0.793944239263923 0.174851963910512 -0.649975218133234 + 29 -0.921787536527947 -0.240480652115000 0.204556550534720 + 29 0.552772147454237 0.356189700304745 -0.323370231997192 + 29 -0.474956505052106 0.217098638181483 0.157388288782570 + 29 -0.561185709328045 -0.499902488062945 -0.258912289535010 + 29 0.557271463134091 0.786647167731691 0.378599666638020 + 29 0.483920331254325 -0.414988799626798 -0.225663843125380 + 29 0.609486685561428 0.142523044494092 0.287123806999904 + 29 -0.679231700208554 -0.348553232421022 0.176395076663924 + 29 -0.567236824903543 0.553204478340443 -0.587546054339180 + 29 -0.083224374765638 0.383652970645589 0.485103542928909 + 29 0.301751473203502 -0.301578388549280 -0.718430119157321 + 29 -0.154937320055221 0.267587430869413 0.253503947137952 + 29 -0.147889177924174 0.668217446897031 -0.609867598913958 + 29 0.520795379971668 -0.096071800565348 -0.714151671875647 + 29 0.076078724540368 0.306100044216702 0.726403140348601 + 29 -0.254750224007246 0.510010180720662 -0.411391172036396 + 29 -0.077020608836175 0.399600469343017 0.567621284284986 + 29 0.423208593862410 -0.255719363257178 -0.382268470114187 + 29 0.427681522558687 -0.487490932239400 -0.257558583608064 + 29 -0.298385077098373 0.231818401404679 0.506361132448717 + 29 -0.073546708244670 0.389349224518690 0.425956807743410 + Velocity (bohr/fs) + 29 0.001324475322956 -0.000301999422308 -0.002437947490225 + 29 0.000601442869081 -0.004643732110384 -0.000004646957624 + 29 0.000758575379641 0.000184613620590 0.000216457470602 + 29 -0.002244152897827 0.000754693125504 -0.000676138517595 + 29 -0.002081950375290 0.000318625771189 -0.000384739075857 + 29 0.001423098073481 -0.001748745403678 0.002599137023626 + 29 0.000707943474738 0.000316932755603 0.002645648383663 + 29 -0.002894270729238 -0.002592544337850 0.000806067248126 + 29 -0.001370141982634 0.000457302886534 0.001627818920690 + 29 0.000792712484983 -0.000903304292906 -0.000238590273905 + 29 -0.002063898516222 0.000383868885542 0.001708813365239 + 29 0.000355936341369 -0.000013202098799 0.002009159731461 + 29 -0.001131237556717 -0.000791847467028 -0.000965386610532 + 29 0.002192906367463 0.001483719125446 0.001686488180421 + 29 -0.000146176542839 -0.003336759737284 0.001026759685778 + 29 0.001707335857448 0.001093106458368 0.002410649777753 + 29 -0.000765094648655 -0.000356041054606 0.002165409120933 + 29 0.001523911786184 0.001615674019441 0.000381080100342 + 29 0.000213500281661 0.000530465915392 0.001274224713022 + 29 0.002658833594773 -0.001936438240494 0.000201954259023 + 29 0.000703493272918 0.000361698729159 0.002232734620333 + 29 0.000248662850239 -0.001471583713066 0.004310948097411 + 29 0.002588122919206 -0.001060723450980 0.002327116932290 + 29 0.001441577358721 -0.000224039097569 0.000944346858552 + 29 -0.002183365743545 -0.001346905743223 -0.000027371065441 + 29 -0.001296731240018 0.000943438969006 0.000360042061575 + 29 -0.001648504140776 0.003653447243567 0.002342679949900 + 29 0.001655033991789 -0.001169046446322 -0.000220352248735 + 29 0.001386490925659 -0.000523154501336 -0.000444966288462 + 29 -0.000187624549995 0.000910637380487 0.002061235761263 + 29 0.000734937335885 0.003191361129670 -0.000382427475909 + 29 0.000757195932436 0.001435349301198 -0.002101040141992 + 29 0.000334671542236 -0.000568372130402 0.000266115189662 + 29 -0.000587162568408 0.002814009946620 0.000269630948364 + 29 -0.000811420111198 -0.001425085788922 0.001532011338786 + 29 -0.000429829973907 -0.001219032817247 -0.000571522010138 + 29 0.001707540794712 -0.002980007965214 0.002513158172708 + 29 0.002534108271002 0.003049541977233 -0.000260344363362 + 29 -0.001506356777524 -0.000648361799192 0.001822726730179 + 29 -0.002715616172364 0.000822144141938 0.005632993143691 + 29 -0.002597793986911 -0.001135406550379 0.001239968684165 + 29 0.000563915732121 -0.000670621315724 -0.000077226495512 + 29 0.001190384311388 -0.000213602194523 0.002342483720202 + 29 0.000714157453061 0.000225335511684 -0.002100880050399 + 29 -0.001951377665003 0.000087556752396 0.004555014283344 + 29 0.002107606899435 -0.003276102161469 0.001664846197233 + 29 0.002759873803017 0.000533587077859 0.001505173272942 + 29 -0.000274963189515 0.000515673832764 0.002388650824000 + 29 0.001507606209091 -0.000760568759109 0.000277908832574 + 29 0.000935177472181 -0.000163144819604 -0.003563195137303 + 29 -0.000003680490806 0.000777570341169 0.001957627960075 + 29 0.002375955179998 0.000254514601472 -0.002612048571733 + 29 -0.000456895967477 -0.000316306694396 0.000156955294720 + 29 -0.000217762296097 0.002367092812529 -0.000282460502764 + 29 0.001977245681098 0.002469853117899 0.000277523540373 + 29 0.001259480774875 -0.001259584272562 -0.003213126947200 + 29 0.000340672677773 0.003975279778613 -0.000469324292577 + 29 -0.000594233191286 -0.000182856923681 0.002358409316777 + 29 0.001016255248943 -0.000057512011644 0.002082277091334 + 29 0.002409921143705 -0.001377936624482 0.001917251919079 + 29 0.001573406750370 0.000994515170270 -0.002073474663258 + 29 -0.001680647764286 -0.000042470264742 -0.000753474910851 + 29 -0.000711152604075 -0.001213788354660 -0.000298597332624 + 29 0.002284926457295 -0.000890067793890 0.003330114200468 + 29 -0.002054256505168 0.000145269062066 0.003056508604088 + 29 -0.001938137740772 0.001498141100554 -0.001875114964426 + 29 -0.000013588101864 -0.002495247693638 0.000107105814187 + 29 0.001995894912567 -0.002407254743915 -0.000287373367811 + 29 -0.002408524816258 0.001146947070240 0.001191952508843 + 29 -0.004237225395761 0.000978486859324 0.000812167020566 + 29 0.002310803445751 -0.000148381392953 -0.000916622566863 + 29 -0.001027473906384 -0.005018227826623 -0.003317588589386 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 + 29 0.1661657771E+03 -0.1678725478E+04 0.1899768000E+02 + 29 0.1662244281E+03 -0.1678755118E+04 0.1899886696E+02 + 29 0.1661789692E+03 -0.1678624261E+04 0.1899945335E+02 + 29 0.1661951295E+03 -0.1678364737E+04 0.1900225253E+02 + 29 0.1662185153E+03 -0.1678480183E+04 0.1900064385E+02 + 29 0.1662364770E+03 -0.1678212446E+04 0.1900354289E+02 + 29 0.1661741355E+03 -0.1678612012E+04 0.1900257032E+02 + 29 0.1661787562E+03 -0.1678971368E+04 0.1899343995E+02 + 29 0.1662588788E+03 -0.1678590570E+04 0.1899936847E+02 + 29 0.1661871573E+03 -0.1679055686E+04 0.1899483463E+02 + 29 0.1662012312E+03 -0.1678344148E+04 0.1900204750E+02 + 29 0.1662559105E+03 -0.1678517226E+04 0.1900112728E+02 + 29 0.1661723492E+03 -0.1678393995E+04 0.1900040780E+02 + 29 0.1662548865E+03 -0.1678242007E+04 0.1900294158E+02 + 29 0.1662434616E+03 -0.1678787570E+04 0.1899717095E+02 + 29 0.1662239190E+03 -0.1678383359E+04 0.1900206215E+02 + 29 0.1662411618E+03 -0.1678496671E+04 0.1900074809E+02 + 29 0.1661387476E+03 -0.1678631834E+04 0.1900229295E+02 + 29 0.1661920637E+03 -0.1678708947E+04 0.1899715174E+02 + 29 0.1662085947E+03 -0.1678614959E+04 0.1899670041E+02 + 29 0.1662001831E+03 -0.1678464829E+04 0.1899922617E+02 + 29 0.1662286241E+03 -0.1678850906E+04 0.1899629048E+02 + 29 0.1662055603E+03 -0.1678745771E+04 0.1899955622E+02 + 29 0.1662013757E+03 -0.1678522990E+04 0.1900007247E+02 + 29 0.1661761314E+03 -0.1679074604E+04 0.1899320742E+02 + 29 0.1662627751E+03 -0.1678130824E+04 0.1900436000E+02 + 29 0.1662222123E+03 -0.1678267996E+04 0.1899966626E+02 + 29 0.1662688101E+03 -0.1678598364E+04 0.1899884603E+02 + 29 0.1662770756E+03 -0.1678017856E+04 0.1900647598E+02 + 29 0.1661661503E+03 -0.1678613436E+04 0.1899647730E+02 + 29 0.1662612835E+03 -0.1678262251E+04 0.1900148757E+02 + 29 0.1661647057E+03 -0.1678463778E+04 0.1900121580E+02 + 29 0.1661597244E+03 -0.1678533645E+04 0.1900104338E+02 + 29 0.1662886032E+03 -0.1678161274E+04 0.1900656229E+02 + 29 0.1662274336E+03 -0.1678506554E+04 0.1899720342E+02 + 29 0.1661719168E+03 -0.1678637860E+04 0.1899706162E+02 + 29 0.1662697053E+03 -0.1678564696E+04 0.1899798824E+02 + 29 0.1662667658E+03 -0.1678484689E+04 0.1900138640E+02 + 29 0.1661922200E+03 -0.1678505162E+04 0.1899681138E+02 + 29 0.1662005341E+03 -0.1678484813E+04 0.1900039992E+02 + 29 0.1661924679E+03 -0.1678486105E+04 0.1900282378E+02 + 29 0.1661886632E+03 -0.1678536615E+04 0.1899840771E+02 + 29 0.1661918496E+03 -0.1678480683E+04 0.1899828431E+02 + 29 0.1662431785E+03 -0.1678323854E+04 0.1900182756E+02 + 29 0.1661929369E+03 -0.1678689081E+04 0.1899797684E+02 + 29 0.1662153515E+03 -0.1678450941E+04 0.1900053150E+02 + 29 0.1662001504E+03 -0.1678384866E+04 0.1900134660E+02 + 29 0.1661527189E+03 -0.1678901385E+04 0.1899549774E+02 + 29 0.1662352323E+03 -0.1678047607E+04 0.1900304149E+02 + 29 0.1662340567E+03 -0.1678422211E+04 0.1899941858E+02 + 29 0.1663085137E+03 -0.1678327381E+04 0.1899985786E+02 + 29 0.1662882622E+03 -0.1678079153E+04 0.1900359026E+02 + 29 0.1662637730E+03 -0.1678282093E+04 0.1899979411E+02 + 29 0.1662035211E+03 -0.1678366280E+04 0.1900073237E+02 + 29 0.1661795635E+03 -0.1678407893E+04 0.1900028009E+02 + 29 0.1662497611E+03 -0.1678111776E+04 0.1900306310E+02 + 29 0.1662288010E+03 -0.1678241733E+04 0.1900092233E+02 + 29 0.1661634169E+03 -0.1678478942E+04 0.1899931004E+02 + 29 0.1662112543E+03 -0.1678658746E+04 0.1899842293E+02 + 29 0.1661793151E+03 -0.1678367452E+04 0.1900223322E+02 + 29 0.1662065922E+03 -0.1678418651E+04 0.1899947194E+02 + 29 0.1661933339E+03 -0.1678639797E+04 0.1899680169E+02 + 29 0.1662231390E+03 -0.1678211814E+04 0.1900500767E+02 + 29 0.1662084926E+03 -0.1678676489E+04 0.1899708957E+02 + 29 0.1662394164E+03 -0.1678336620E+04 0.1900051359E+02 + 29 0.1662162596E+03 -0.1678492720E+04 0.1899782484E+02 + 29 0.1662347244E+03 -0.1678002969E+04 0.1900534294E+02 + 29 0.1662072678E+03 -0.1678329680E+04 0.1899953908E+02 + 29 0.1661860125E+03 -0.1678488541E+04 0.1899911801E+02 + 29 0.1662273680E+03 -0.1678092211E+04 0.1900410627E+02 + 29 0.1662355283E+03 -0.1678597029E+04 0.1899818659E+02 + 29 0.1661768997E+03 -0.1678444239E+04 0.1899895450E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6800000000E+02, Etot,Ep,Ek (eV) = -0.3576777709E+06 -0.3576785042E+06 0.7333365120E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6800000000E+02 0.78796E+02 0.30000E+03 0.27755E+03 0.10000E+03 0.18873E+05 + TOTAL MOMENTUM + 0.81892E+00 -0.75817E+00 0.34357E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.6279082106E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725310E+03 -0.168124E+01 0.256427E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.168127E+01 0.725538E+03 -0.316241E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.256427E+00 -0.316232E+00 0.726590E+03 + Pressure Internal(Hartree/bohr^3) + -0.4620872404E-02 0.1071110816E-04 -0.1633668087E-05 + 0.1071110816E-04 -0.4622323619E-02 0.2014709421E-05 + -0.1633668087E-05 0.2014709421E-05 -0.4629028696E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998762426538252 0.998520159438806 0.997823631555938 1 1 1 + 29 0.156170123428708 0.171098765997666 0.985933585485506 1 1 1 + 29 0.158951443395813 0.987513927699549 0.243045530011064 1 1 1 + 29 0.006943463788854 0.167565552753052 0.261315635744499 1 1 1 + 29 0.979385789423782 0.998960501890548 0.481264221813181 1 1 1 + 29 0.164608286002861 0.155090632373392 0.502743919264686 1 1 1 + 29 0.174946290236233 0.991984177752108 0.738973636258618 1 1 1 + 29 0.002014348174879 0.160564534467144 0.733630316567008 1 1 1 + 29 0.995610738768802 0.316907530608505 0.017211745953394 1 1 1 + 29 0.151403044407449 0.484702307013220 0.020763694222308 1 1 1 + 29 0.168809634766744 0.335462584319139 0.284219061012365 1 1 1 + 29 0.005948342874817 0.510503400704132 0.264081726364383 1 1 1 + 29 0.000013188209599 0.333077175637620 0.503909683516003 1 1 1 + 29 0.163322732907781 0.500242899749661 0.529089650735424 1 1 1 + 29 0.186803592635636 0.331304456801027 0.739273475774640 1 1 1 + 29 0.991211819317676 0.489668024390400 0.763493048131903 1 1 1 + 29 0.994186899544143 0.678913198667926 0.996255031364174 1 1 1 + 29 0.163175700322960 0.828443549314991 0.995928811115673 1 1 1 + 29 0.174653222423045 0.668026180855309 0.276224163166502 1 1 1 + 29 0.998226317009161 0.824460928808449 0.265213184329611 1 1 1 + 29 0.998205959585529 0.659851802516009 0.521405429056969 1 1 1 + 29 0.181202282238756 0.829503747430172 0.506819105675095 1 1 1 + 29 0.156103713726584 0.653632706995359 0.770683617890517 1 1 1 + 29 0.999681027972446 0.849326863690728 0.728223672684822 1 1 1 + 29 0.335142385217828 0.011416803795487 0.016052746804484 1 1 1 + 29 0.506161388686835 0.159520821857803 0.972572804709660 1 1 1 + 29 0.505855465626484 0.001199504030744 0.240435881154170 1 1 1 + 29 0.325933639986568 0.164039186216761 0.271324152443158 1 1 1 + 29 0.344655001184280 0.008944834656145 0.494531773883380 1 1 1 + 29 0.511230192980656 0.175899528889880 0.494911378932396 1 1 1 + 29 0.514092463619642 0.995876820864472 0.721821973856727 1 1 1 + 29 0.343367241975772 0.157722062389933 0.743505992827920 1 1 1 + 29 0.327735178787173 0.316423853159246 0.018891192257269 1 1 1 + 29 0.501217707606528 0.494642477838271 0.016448226968477 1 1 1 + 29 0.505356285853633 0.328140439260030 0.225301328622560 1 1 1 + 29 0.331452303366591 0.502506264907172 0.258241415553891 1 1 1 + 29 0.346872447605521 0.336470986329927 0.500210493128233 1 1 1 + 29 0.494551712079628 0.492195078237197 0.506931891990082 1 1 1 + 29 0.502398918867826 0.337446258122424 0.774475374172526 1 1 1 + 29 0.333813900917949 0.494806560903402 0.794640151090493 1 1 1 + 29 0.337811597248041 0.675869731687563 0.028983135976706 1 1 1 + 29 0.507158380585020 0.829723075240430 0.016734227828091 1 1 1 + 29 0.497658610668695 0.667111749724915 0.273305034812446 1 1 1 + 29 0.333859513548169 0.842647458993887 0.263044230290849 1 1 1 + 29 0.338269841912725 0.654411088332882 0.532741527607857 1 1 1 + 29 0.500974449404298 0.835087520509726 0.501144232120555 1 1 1 + 29 0.496097477383491 0.660556796740764 0.773441785017543 1 1 1 + 29 0.348361751723447 0.834231872623312 0.767735562210312 1 1 1 + 29 0.661875581908721 0.002159083874660 0.980792221386932 1 1 1 + 29 0.837965476199716 0.157228065188791 0.000343855514523 1 1 1 + 29 0.819374776060595 0.008525143481976 0.234240498212259 1 1 1 + 29 0.653533282535852 0.164772971259621 0.239130829066821 1 1 1 + 29 0.676777979423415 0.007917243457007 0.489630083244473 1 1 1 + 29 0.824576247801047 0.176199353442228 0.502600575406410 1 1 1 + 29 0.823225991272630 0.993195140888018 0.741287487110678 1 1 1 + 29 0.678043550069220 0.180461042652783 0.753524944086276 1 1 1 + 29 0.679748482387378 0.333945404257560 0.995546877567694 1 1 1 + 29 0.847382865012204 0.499474556821464 0.021778053570321 1 1 1 + 29 0.819218004709527 0.323122337346861 0.255223085891680 1 1 1 + 29 0.660532824384576 0.506933465729958 0.238915050321568 1 1 1 + 29 0.663010105695648 0.346804679334129 0.512623427303217 1 1 1 + 29 0.836261911449478 0.495490753554132 0.477775899104368 1 1 1 + 29 0.834666382223745 0.340252557304125 0.756920029758081 1 1 1 + 29 0.669152205016670 0.511260347425315 0.742061092104513 1 1 1 + 29 0.674340010714714 0.665073001517419 0.990839981576995 1 1 1 + 29 0.830397765515158 0.843187636890963 0.015765912799546 1 1 1 + 29 0.828294185367288 0.673083806669353 0.240530732030183 1 1 1 + 29 0.665178874366054 0.837798898336529 0.266324730318787 1 1 1 + 29 0.672324023992931 0.661058143034180 0.495223208161062 1 1 1 + 29 0.833470089618764 0.822160344196359 0.497321461964843 1 1 1 + 29 0.833715380700960 0.673185764307005 0.764194379311828 1 1 1 + 29 0.663974548070640 0.830118321379265 0.753587494085627 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001237573461748 -0.001479840561194 -0.002176368444062 1 1 1 + 29 0.156170123428708 0.171098765997666 -0.014066414514494 1 1 1 + 29 0.158951443395813 -0.012486072300451 0.243045530011064 1 1 1 + 29 0.006943463788853 0.167565552753053 0.261315635744499 1 1 1 + 29 -0.020614210576220 -0.001039498109452 0.481264221813181 1 1 1 + 29 0.164608286002860 0.155090632373392 0.502743919264685 1 1 1 + 29 0.174946290236233 -0.008015822247891 0.738973636258619 1 1 1 + 29 0.002014348174879 0.160564534467144 0.733630316567009 1 1 1 + 29 -0.004389261231198 0.316907530608505 0.017211745953395 1 1 1 + 29 0.151403044407450 0.484702307013220 0.020763694222308 1 1 1 + 29 0.168809634766744 0.335462584319139 0.284219061012365 1 1 1 + 29 0.005948342874817 0.510503400704133 0.264081726364383 1 1 1 + 29 0.000013188209599 0.333077175637621 0.503909683516002 1 1 1 + 29 0.163322732907781 0.500242899749661 0.529089650735424 1 1 1 + 29 0.186803592635636 0.331304456801028 0.739273475774640 1 1 1 + 29 -0.008788180682323 0.489668024390400 0.763493048131903 1 1 1 + 29 -0.005813100455856 0.678913198667926 -0.003744968635825 1 1 1 + 29 0.163175700322961 0.828443549314992 -0.004071188884327 1 1 1 + 29 0.174653222423045 0.668026180855309 0.276224163166502 1 1 1 + 29 -0.001773682990840 0.824460928808449 0.265213184329610 1 1 1 + 29 -0.001794040414470 0.659851802516011 0.521405429056968 1 1 1 + 29 0.181202282238757 0.829503747430172 0.506819105675094 1 1 1 + 29 0.156103713726583 0.653632706995359 0.770683617890518 1 1 1 + 29 -0.000318972027555 0.849326863690728 0.728223672684822 1 1 1 + 29 0.335142385217828 0.011416803795487 0.016052746804485 1 1 1 + 29 0.506161388686835 0.159520821857802 -0.027427195290339 1 1 1 + 29 0.505855465626484 0.001199504030744 0.240435881154170 1 1 1 + 29 0.325933639986568 0.164039186216761 0.271324152443158 1 1 1 + 29 0.344655001184280 0.008944834656146 0.494531773883379 1 1 1 + 29 0.511230192980655 0.175899528889880 0.494911378932397 1 1 1 + 29 0.514092463619642 -0.004123179135529 0.721821973856727 1 1 1 + 29 0.343367241975772 0.157722062389934 0.743505992827921 1 1 1 + 29 0.327735178787172 0.316423853159245 0.018891192257268 1 1 1 + 29 0.501217707606529 0.494642477838271 0.016448226968478 1 1 1 + 29 0.505356285853633 0.328140439260031 0.225301328622560 1 1 1 + 29 0.331452303366591 0.502506264907172 0.258241415553890 1 1 1 + 29 0.346872447605521 0.336470986329926 0.500210493128232 1 1 1 + 29 0.494551712079629 0.492195078237197 0.506931891990082 1 1 1 + 29 0.502398918867826 0.337446258122425 0.774475374172526 1 1 1 + 29 0.333813900917950 0.494806560903401 0.794640151090492 1 1 1 + 29 0.337811597248041 0.675869731687564 0.028983135976706 1 1 1 + 29 0.507158380585020 0.829723075240429 0.016734227828091 1 1 1 + 29 0.497658610668695 0.667111749724914 0.273305034812446 1 1 1 + 29 0.333859513548168 0.842647458993887 0.263044230290849 1 1 1 + 29 0.338269841912724 0.654411088332880 0.532741527607857 1 1 1 + 29 0.500974449404298 0.835087520509726 0.501144232120555 1 1 1 + 29 0.496097477383491 0.660556796740765 0.773441785017542 1 1 1 + 29 0.348361751723446 0.834231872623312 0.767735562210312 1 1 1 + 29 0.661875581908720 0.002159083874660 -0.019207778613067 1 1 1 + 29 0.837965476199716 0.157228065188790 0.000343855514523 1 1 1 + 29 0.819374776060596 0.008525143481976 0.234240498212259 1 1 1 + 29 0.653533282535851 0.164772971259621 0.239130829066821 1 1 1 + 29 0.676777979423416 0.007917243457007 0.489630083244473 1 1 1 + 29 0.824576247801047 0.176199353442228 0.502600575406410 1 1 1 + 29 0.823225991272629 -0.006804859111982 0.741287487110678 1 1 1 + 29 0.678043550069220 0.180461042652784 0.753524944086275 1 1 1 + 29 0.679748482387378 0.333945404257561 -0.004453122432306 1 1 1 + 29 0.847382865012204 0.499474556821464 0.021778053570321 1 1 1 + 29 0.819218004709528 0.323122337346861 0.255223085891680 1 1 1 + 29 0.660532824384576 0.506933465729958 0.238915050321568 1 1 1 + 29 0.663010105695648 0.346804679334129 0.512623427303218 1 1 1 + 29 0.836261911449478 0.495490753554132 0.477775899104368 1 1 1 + 29 0.834666382223745 0.340252557304125 0.756920029758083 1 1 1 + 29 0.669152205016670 0.511260347425315 0.742061092104514 1 1 1 + 29 0.674340010714713 0.665073001517420 -0.009160018423004 1 1 1 + 29 0.830397765515159 0.843187636890963 0.015765912799545 1 1 1 + 29 0.828294185367288 0.673083806669352 0.240530732030183 1 1 1 + 29 0.665178874366053 0.837798898336529 0.266324730318787 1 1 1 + 29 0.672324023992931 0.661058143034181 0.495223208161061 1 1 1 + 29 0.833470089618764 0.822160344196359 0.497321461964843 1 1 1 + 29 0.833715380700960 0.673185764307005 0.764194379311828 1 1 1 + 29 0.663974548070639 0.830118321379264 0.753587494085627 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.165982382155570 0.081030332496597 0.054950525614401 + 29 -0.673582808686510 0.785996858573062 -0.346730862962169 + 29 -0.184698246990940 -0.657026832509502 -0.467635166525104 + 29 0.540359852135554 0.287034766060083 0.251081109245558 + 29 -0.598536926344083 -0.268289307329284 -0.203436696194668 + 29 -0.085528379067411 -0.146827964067345 -0.183458679519814 + 29 0.021545285403467 -0.426526757098078 -0.662221404398278 + 29 0.494995849189793 -0.004814838200021 -0.461204482932388 + 29 0.119071574952797 -0.904689511427895 0.393164760121035 + 29 -0.691270528552465 -0.392122744814876 0.499436391985875 + 29 0.018444471565635 0.061951921057284 0.708353132271938 + 29 0.046406787835027 0.331337405027302 0.056520454648317 + 29 0.147829095943721 0.007049244203748 -0.128096395711700 + 29 -0.448535072230280 0.009661059413184 0.632072581858207 + 29 0.983460717271333 0.467955132657026 -0.445373031408379 + 29 -0.488594747636122 -0.389084487486650 0.109757142265810 + 29 -0.196539901195029 0.454178674172516 -0.380510393933455 + 29 -0.279350224512239 -0.309295089367886 -0.103786569748279 + 29 0.281820675309507 0.064624161562877 0.468437957185936 + 29 -0.348412277914302 -0.108377706897439 0.346965499133827 + 29 -0.067499625835433 -0.401655972271254 0.250111102563311 + 29 0.409034593040789 -0.072642521563650 -0.440531241153426 + 29 -0.748447961758688 -0.527901303817270 0.012892494204112 + 29 -0.150944310314556 0.896335413589285 -0.770448842853984 + 29 0.339630091881733 0.558930723171920 0.586764227715444 + 29 0.243991932545555 -0.265876051160398 -0.811593269547867 + 29 0.318397334284569 -0.138545797712012 -0.518455575077531 + 29 -0.399348122556512 -0.217913824394062 0.741633325617218 + 29 0.338107235963228 0.820165617864187 -0.255153497572097 + 29 0.232968965952092 0.156458840499044 -0.408222663545283 + 29 0.392543117588493 -0.618477648321962 -0.797149170237537 + 29 0.404305226674526 -0.446354593713698 -0.074706878967663 + 29 -0.023500337794221 -0.454836453776831 0.310927086546860 + 29 0.083379341668902 -0.729022993411265 0.326260942171882 + 29 0.264083038237863 -0.022940402257429 -0.948283053983457 + 29 0.030640540436290 0.364226042252861 0.126361825045777 + 29 0.336154259435306 0.349259165914670 -0.215521319892829 + 29 -0.553699856058833 -0.609695841155179 -0.047761642997559 + 29 0.140268570064266 0.020118734186611 0.723802765155450 + 29 0.235800997159795 -0.414415239277941 0.533502094187240 + 29 0.396586124015759 0.522562860767583 0.619399672800983 + 29 0.126595964782104 -0.161331402590222 0.221679030520968 + 29 -0.016763249397546 -0.032041738117963 0.427937392778931 + 29 -0.284160147984899 0.385495541632771 0.494096707548263 + 29 0.385100340090220 -0.480781187089225 0.261656601996210 + 29 -0.030730307989659 0.443003238820465 -0.036842015119243 + 29 -0.383279262946169 -0.138796150337390 0.391304406030434 + 29 0.627657296517526 -0.139588233865491 0.194712404638049 + 29 -0.211456667383108 0.215964852393803 -0.458217526102603 + 29 0.187003298531370 -0.515283110975730 0.416027808894531 + 29 -0.796690960977451 0.177382345414897 -0.635334378662961 + 29 -0.910825567683679 -0.243397292673801 0.196237430595670 + 29 0.549067381895785 0.352761460487989 -0.321290144837691 + 29 -0.474621021653638 0.231571110874838 0.159279015524995 + 29 -0.548841392245727 -0.484308239428899 -0.253335556097827 + 29 0.571522593654868 0.776465429762683 0.357101454213686 + 29 0.484901947645665 -0.398432392848959 -0.223174530695970 + 29 0.602998147845225 0.142919658043607 0.297320252346979 + 29 -0.676849111824797 -0.346597771687958 0.193681732927139 + 29 -0.549713498683233 0.550558802314075 -0.580423479677008 + 29 -0.068057161799363 0.384186570438583 0.471330554997078 + 29 0.290759685811769 -0.308405968358610 -0.728330000540321 + 29 -0.165365355998519 0.255926904908493 0.250154603249300 + 29 -0.143706163056946 0.664943408295984 -0.599783856717711 + 29 0.504541356285613 -0.095403125091205 -0.706113820241421 + 29 0.064442819788236 0.315118873892782 0.715628832082451 + 29 -0.258398824902058 0.491691277152862 -0.417512840029437 + 29 -0.062664112675444 0.384072627012089 0.570977297207937 + 29 0.413229584927938 -0.241005373514693 -0.385163913580693 + 29 0.401954158448220 -0.482508600041665 -0.253769295237481 + 29 -0.285560372710426 0.233450417642289 0.494381756807786 + 29 -0.079644616538503 0.359888594322612 0.404561488320018 + Velocity (bohr/fs) + 29 0.001447645463023 -0.000342172749568 -0.002590527635061 + 29 0.000834302583574 -0.005134675488669 0.000097089170012 + 29 0.000856020174628 0.000388581575809 0.000365236750696 + 29 -0.002529205001729 0.000712930160628 -0.000788307295220 + 29 -0.002021460439232 0.000416238170574 -0.000345691473364 + 29 0.001528397658529 -0.001802495383472 0.002798826770528 + 29 0.000740320990335 0.000460201871179 0.002987979613595 + 29 -0.003201405813280 -0.002735498476286 0.000987363935775 + 29 -0.001482628274744 0.000749950623101 0.001602644846914 + 29 0.001041529455172 -0.000837071853645 -0.000400770425891 + 29 -0.002185333060962 0.000387817928409 0.001594142543328 + 29 0.000361360857920 -0.000111894732834 0.002103764442961 + 29 -0.001238096741421 -0.000838524367754 -0.000982875010556 + 29 0.002447440182731 0.001564967233471 0.001593012669740 + 29 -0.000443881765025 -0.003660785773055 0.001215319098030 + 29 0.001947134173336 0.001269873028148 0.002512212566974 + 29 -0.000750372693558 -0.000510190051319 0.002398186893849 + 29 0.001691331106364 0.001797185440046 0.000432538810106 + 29 0.000141774096368 0.000541083191768 0.001206030825359 + 29 0.002910653263998 -0.002012231420761 0.000109460719519 + 29 0.000762341579570 0.000500246824720 0.002282731623453 + 29 0.000140758639259 -0.001532182419106 0.004680520481322 + 29 0.002953183561704 -0.000964532809427 0.002451055037405 + 29 0.001567052959787 -0.000500828299065 0.001224669323847 + 29 -0.002405428478503 -0.001586854102310 -0.000201397917198 + 29 -0.001441720293425 0.001075275911523 0.000619401258104 + 29 -0.001835406641683 0.003898718399807 0.002626885531076 + 29 0.001865563901824 -0.001170391430777 -0.000451502430009 + 29 0.001364053183720 -0.000793012628103 -0.000395189624054 + 29 -0.000268673581346 0.000914827403436 0.002297250645285 + 29 0.000659368010990 0.003552535672812 -0.000168791351833 + 29 0.000679829563405 0.001647633191958 -0.002196879818536 + 29 0.000361233964643 -0.000465054125419 0.000188258471204 + 29 -0.000645407333301 0.003186077270221 0.000186625659212 + 29 -0.000934858797140 -0.001498160472146 0.001897367435082 + 29 -0.000463014078880 -0.001393885313212 -0.000642260138107 + 29 0.001703184431100 -0.003250461057859 0.002716961295192 + 29 0.002838901907888 0.003399814879007 -0.000261532079293 + 29 -0.001632286825440 -0.000691519534838 0.001710917917170 + 29 -0.002936480631033 0.000990544254634 0.005788540513733 + 29 -0.002860092729827 -0.001352944392980 0.001125970552980 + 29 0.000557856273258 -0.000661205726707 -0.000148096435189 + 29 0.001262909899511 -0.000215730682240 0.002347343013140 + 29 0.000837698269184 0.000124108785808 -0.002364861812470 + 29 -0.002174444916580 0.000234996294774 0.004730577598115 + 29 0.002235181481012 -0.003589736432174 0.001768049067216 + 29 0.003027525046273 0.000604883733859 0.001473751510043 + 29 -0.000476597619205 0.000585440277455 0.002463734436631 + 29 0.001654921816304 -0.000866414999561 0.000429140191273 + 29 0.000932551760876 -0.000020275241178 -0.003884759061523 + 29 0.000230610281855 0.000768546253730 0.002255123331330 + 29 0.002777216272162 0.000339891588097 -0.002815255293764 + 29 -0.000644540276611 -0.000438273723922 0.000260652187669 + 29 -0.000089789283799 0.002431554752683 -0.000344728972900 + 29 0.002249983059385 0.002751222314288 0.000368352390209 + 29 0.001162564721380 -0.001559518877547 -0.003498870981658 + 29 0.000216644215913 0.004314533581671 -0.000429051060252 + 29 -0.000805766647412 -0.000235026539253 0.002402376086719 + 29 0.001272243116352 0.000041794946550 0.002142610473609 + 29 0.002707552235775 -0.001616683408203 0.002195221072948 + 29 0.001682522396197 0.000936191969240 -0.002328878610308 + 29 -0.001860727223804 0.000045111233388 -0.000581764696764 + 29 -0.000703171294896 -0.001357937000146 -0.000389322692446 + 29 0.002453985826822 -0.001135714311582 0.003692183539048 + 29 -0.002318757811965 0.000181511877139 0.003434530658632 + 29 -0.002065791344463 0.001489220742345 -0.002191161889983 + 29 0.000061311376362 -0.002780596558172 0.000235213712675 + 29 0.002126611930997 -0.002655606483456 -0.000471083258976 + 29 -0.002664725340878 0.001283458351731 0.001370855118093 + 29 -0.004593322541776 0.001175474151374 0.000932359465070 + 29 0.002524389285818 -0.000225159042036 -0.001114728698237 + 29 -0.001061581588987 -0.005405564792375 -0.003623074437735 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459057E+06 + 29 0.1661666978E+03 -0.1678724201E+04 0.1899768228E+02 + 29 0.1662228581E+03 -0.1678764768E+04 0.1899888290E+02 + 29 0.1661788769E+03 -0.1678627813E+04 0.1899944928E+02 + 29 0.1661944327E+03 -0.1678363591E+04 0.1900225086E+02 + 29 0.1662180533E+03 -0.1678485720E+04 0.1900069851E+02 + 29 0.1662344644E+03 -0.1678213558E+04 0.1900347622E+02 + 29 0.1661749499E+03 -0.1678607514E+04 0.1900260381E+02 + 29 0.1661786613E+03 -0.1678972711E+04 0.1899348635E+02 + 29 0.1662581023E+03 -0.1678608066E+04 0.1899948304E+02 + 29 0.1661877376E+03 -0.1679067845E+04 0.1899506863E+02 + 29 0.1662001582E+03 -0.1678347958E+04 0.1900202909E+02 + 29 0.1662554589E+03 -0.1678518796E+04 0.1900108378E+02 + 29 0.1661719560E+03 -0.1678392759E+04 0.1900037306E+02 + 29 0.1662544813E+03 -0.1678254155E+04 0.1900303041E+02 + 29 0.1662425731E+03 -0.1678787010E+04 0.1899712576E+02 + 29 0.1662217160E+03 -0.1678380363E+04 0.1900199737E+02 + 29 0.1662402096E+03 -0.1678501115E+04 0.1900075393E+02 + 29 0.1661390821E+03 -0.1678619511E+04 0.1900223100E+02 + 29 0.1661925180E+03 -0.1678709101E+04 0.1899718186E+02 + 29 0.1662068498E+03 -0.1678617690E+04 0.1899664013E+02 + 29 0.1661998248E+03 -0.1678467947E+04 0.1899926954E+02 + 29 0.1662277324E+03 -0.1678860650E+04 0.1899631639E+02 + 29 0.1662060681E+03 -0.1678743498E+04 0.1899966897E+02 + 29 0.1662011011E+03 -0.1678528340E+04 0.1900009249E+02 + 29 0.1661763431E+03 -0.1679067345E+04 0.1899324277E+02 + 29 0.1662617946E+03 -0.1678135764E+04 0.1900436398E+02 + 29 0.1662196815E+03 -0.1678258991E+04 0.1899949034E+02 + 29 0.1662685490E+03 -0.1678595586E+04 0.1899885249E+02 + 29 0.1662771182E+03 -0.1678015245E+04 0.1900645634E+02 + 29 0.1661669560E+03 -0.1678613196E+04 0.1899657646E+02 + 29 0.1662596178E+03 -0.1678269056E+04 0.1900151774E+02 + 29 0.1661660625E+03 -0.1678454092E+04 0.1900125722E+02 + 29 0.1661600577E+03 -0.1678534355E+04 0.1900110749E+02 + 29 0.1662870926E+03 -0.1678161977E+04 0.1900652383E+02 + 29 0.1662258635E+03 -0.1678509073E+04 0.1899720649E+02 + 29 0.1661708782E+03 -0.1678633689E+04 0.1899695181E+02 + 29 0.1662678878E+03 -0.1678567826E+04 0.1899799171E+02 + 29 0.1662637329E+03 -0.1678481669E+04 0.1900124363E+02 + 29 0.1661917375E+03 -0.1678503416E+04 0.1899674188E+02 + 29 0.1662011924E+03 -0.1678480451E+04 0.1900042553E+02 + 29 0.1661923559E+03 -0.1678488990E+04 0.1900286727E+02 + 29 0.1661877856E+03 -0.1678539461E+04 0.1899834846E+02 + 29 0.1661921214E+03 -0.1678484947E+04 0.1899832213E+02 + 29 0.1662417463E+03 -0.1678325892E+04 0.1900177754E+02 + 29 0.1661929000E+03 -0.1678698101E+04 0.1899806273E+02 + 29 0.1662142859E+03 -0.1678448665E+04 0.1900045135E+02 + 29 0.1662003977E+03 -0.1678380819E+04 0.1900134651E+02 + 29 0.1661525891E+03 -0.1678905421E+04 0.1899554320E+02 + 29 0.1662330367E+03 -0.1678050441E+04 0.1900302571E+02 + 29 0.1662333569E+03 -0.1678416522E+04 0.1899936864E+02 + 29 0.1663073463E+03 -0.1678319514E+04 0.1899984091E+02 + 29 0.1662866634E+03 -0.1678073314E+04 0.1900348947E+02 + 29 0.1662633001E+03 -0.1678286854E+04 0.1899980414E+02 + 29 0.1662060811E+03 -0.1678357244E+04 0.1900076647E+02 + 29 0.1661793342E+03 -0.1678403091E+04 0.1900028493E+02 + 29 0.1662486753E+03 -0.1678106242E+04 0.1900301679E+02 + 29 0.1662267114E+03 -0.1678245474E+04 0.1900088432E+02 + 29 0.1661643505E+03 -0.1678479216E+04 0.1899939341E+02 + 29 0.1662127236E+03 -0.1678650725E+04 0.1899847285E+02 + 29 0.1661792922E+03 -0.1678359453E+04 0.1900223054E+02 + 29 0.1662067756E+03 -0.1678423015E+04 0.1899951739E+02 + 29 0.1661940682E+03 -0.1678639612E+04 0.1899680184E+02 + 29 0.1662226537E+03 -0.1678203727E+04 0.1900496323E+02 + 29 0.1662073681E+03 -0.1678685997E+04 0.1899709738E+02 + 29 0.1662384590E+03 -0.1678331432E+04 0.1900048194E+02 + 29 0.1662149756E+03 -0.1678504109E+04 0.1899785996E+02 + 29 0.1662341438E+03 -0.1678000939E+04 0.1900532395E+02 + 29 0.1662068784E+03 -0.1678319936E+04 0.1899950671E+02 + 29 0.1661865868E+03 -0.1678479572E+04 0.1899919349E+02 + 29 0.1662255120E+03 -0.1678086733E+04 0.1900404887E+02 + 29 0.1662343319E+03 -0.1678594309E+04 0.1899814911E+02 + 29 0.1661754778E+03 -0.1678436223E+04 0.1899889737E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6900000000E+02, Etot,Ep,Ek (eV) = -0.3576776701E+06 -0.3576785494E+06 0.8792073362E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6900000000E+02 0.94470E+02 0.30000E+03 0.27489E+03 0.10000E+03 0.18968E+05 + TOTAL MOMENTUM + 0.87250E+00 -0.80749E+00 0.36585E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7124289526E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725388E+03 -0.165032E+01 0.234801E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.165033E+01 0.725589E+03 -0.317101E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.234795E+00 -0.317130E+00 0.726699E+03 + Pressure Internal(Hartree/bohr^3) + -0.4621371524E-02 0.1051404171E-04 -0.1495873079E-05 + 0.1051404171E-04 -0.4622652230E-02 0.2020310598E-05 + -0.1495873079E-05 0.2020310598E-05 -0.4629723964E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998836315400666 0.998502402606539 0.997627835415315 1 1 1 + 29 0.156216745449636 0.170835309917718 0.985944536557488 1 1 1 + 29 0.158995740101259 0.987538041233804 0.243077955820196 1 1 1 + 29 0.006812621735085 0.167599364152336 0.261253597636438 1 1 1 + 29 0.979288414967399 0.998983288323729 0.481240303241540 1 1 1 + 29 0.164685669589293 0.155001101999809 0.502956759715623 1 1 1 + 29 0.174983333015366 0.992010278684850 0.739205749614549 1 1 1 + 29 0.001850052112893 0.160427138096220 0.733709557986611 1 1 1 + 29 0.995535420207658 0.316951529837926 0.017328398777906 1 1 1 + 29 0.151460201002741 0.484662993169958 0.020728257275857 1 1 1 + 29 0.168699715880124 0.335481635160758 0.284331769237115 1 1 1 + 29 0.005966173158641 0.510495463737425 0.264239671948431 1 1 1 + 29 0.999949953823529 0.333034999349286 0.503836957557794 1 1 1 + 29 0.163448825454834 0.500321455374932 0.529203073403041 1 1 1 + 29 0.186774419681557 0.331117270693724 0.739369729768350 1 1 1 + 29 0.991313056694374 0.489734541128080 0.763681216008758 1 1 1 + 29 0.994150574660333 0.678884393119477 0.996439745445992 1 1 1 + 29 0.163262624055945 0.828536000373570 0.995962494815557 1 1 1 + 29 0.174658375676166 0.668052912989875 0.276310138438461 1 1 1 + 29 0.998374981467440 0.824360592709714 0.265217796236316 1 1 1 + 29 0.998244730926291 0.659879741485708 0.521574832208704 1 1 1 + 29 0.181206495486608 0.829427279020442 0.507176443783265 1 1 1 + 29 0.156257310391998 0.653587938420295 0.770868192339986 1 1 1 + 29 0.999760810717043 0.849295438616667 0.728324038819331 1 1 1 + 29 0.335019164360634 0.011333175183823 0.016031419025124 1 1 1 + 29 0.506087252359847 0.159576701139416 0.972627989600729 1 1 1 + 29 0.505761030746854 0.001396341789189 0.240639275757771 1 1 1 + 29 0.326030155647032 0.163981909174569 0.271282353611802 1 1 1 + 29 0.344721167763082 0.008899262679215 0.494504667276517 1 1 1 + 29 0.511215066939175 0.175944395984843 0.495088777023449 1 1 1 + 29 0.514122846776843 0.996059620416241 0.721817609762740 1 1 1 + 29 0.343398570915385 0.157807957813130 0.743341220776006 1 1 1 + 29 0.327753491217036 0.316403667545211 0.018902120063386 1 1 1 + 29 0.501184700011605 0.494807639217732 0.016458870994363 1 1 1 + 29 0.505307473584494 0.328065332769595 0.225454252857550 1 1 1 + 29 0.331428827660068 0.502433691571332 0.258191690779972 1 1 1 + 29 0.346955665609118 0.336305244187016 0.500417500348495 1 1 1 + 29 0.494698206366423 0.492370143807346 0.506912683784943 1 1 1 + 29 0.502315933411433 0.337411375948793 0.774596720551754 1 1 1 + 29 0.333664725850108 0.494859221324039 0.795070778693584 1 1 1 + 29 0.337665136278851 0.675798108721658 0.029061495555716 1 1 1 + 29 0.507185522322545 0.829690984016486 0.016720743708886 1 1 1 + 29 0.497722175747827 0.667101135440172 0.273477443014290 1 1 1 + 29 0.333903584824766 0.842651000256070 0.262860836924760 1 1 1 + 29 0.338157907796630 0.654426254192636 0.533095277496094 1 1 1 + 29 0.501086958504760 0.834904078251716 0.501277857101987 1 1 1 + 29 0.496252257074727 0.660588155711836 0.773548744041591 1 1 1 + 29 0.348333421547606 0.834262260300462 0.767919186293696 1 1 1 + 29 0.661960202007965 0.002114046443072 0.980829364191639 1 1 1 + 29 0.838011020308074 0.157230647444055 0.000046742215111 1 1 1 + 29 0.819391929192480 0.008562515271744 0.234417102256075 1 1 1 + 29 0.653679173414519 0.164791748131296 0.238916616625579 1 1 1 + 29 0.676741761093674 0.007892759665502 0.489653093622472 1 1 1 + 29 0.824575053554486 0.176319895233304 0.502572927303369 1 1 1 + 29 0.823342864631774 0.993336745279088 0.741317901377017 1 1 1 + 29 0.678097962832452 0.180377267184611 0.753257528689693 1 1 1 + 29 0.679755977915016 0.334164948479087 0.995516883979012 1 1 1 + 29 0.847338169877642 0.499461750467412 0.021955978178734 1 1 1 + 29 0.819286651459966 0.323126859178487 0.255382521127989 1 1 1 + 29 0.660672691875063 0.506848397013705 0.239086564590082 1 1 1 + 29 0.663095110337181 0.346849028379470 0.512442984242855 1 1 1 + 29 0.836166397612879 0.495495175104442 0.477739692284521 1 1 1 + 29 0.834632210861376 0.340182546802813 0.756888068529597 1 1 1 + 29 0.669276496225020 0.511198643009646 0.742345619233816 1 1 1 + 29 0.674219991722896 0.665082787270342 0.991106206760380 1 1 1 + 29 0.830293530898968 0.843260252468668 0.015593287176086 1 1 1 + 29 0.828299071347196 0.672940674937845 0.240552834011735 1 1 1 + 29 0.665286152146950 0.837662798095903 0.266283244744936 1 1 1 + 29 0.672187261872627 0.661124307493197 0.495330552102626 1 1 1 + 29 0.833236514574580 0.822222771244864 0.497394383909952 1 1 1 + 29 0.833844200240104 0.673172821048845 0.764105192011926 1 1 1 + 29 0.663921771332990 0.829844233667989 0.753310221327335 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001163684599335 -0.001497597393461 -0.002372164584685 1 1 1 + 29 0.156216745449635 0.170835309917719 -0.014055463442512 1 1 1 + 29 0.158995740101259 -0.012461958766197 0.243077955820196 1 1 1 + 29 0.006812621735084 0.167599364152336 0.261253597636438 1 1 1 + 29 -0.020711585032602 -0.001016711676271 0.481240303241539 1 1 1 + 29 0.164685669589292 0.155001101999808 0.502956759715622 1 1 1 + 29 0.174983333015366 -0.007989721315149 0.739205749614549 1 1 1 + 29 0.001850052112893 0.160427138096220 0.733709557986611 1 1 1 + 29 -0.004464579792342 0.316951529837926 0.017328398777907 1 1 1 + 29 0.151460201002741 0.484662993169958 0.020728257275857 1 1 1 + 29 0.168699715880124 0.335481635160759 0.284331769237115 1 1 1 + 29 0.005966173158641 0.510495463737426 0.264239671948431 1 1 1 + 29 -0.000050046176472 0.333034999349287 0.503836957557793 1 1 1 + 29 0.163448825454834 0.500321455374932 0.529203073403042 1 1 1 + 29 0.186774419681558 0.331117270693725 0.739369729768350 1 1 1 + 29 -0.008686943305625 0.489734541128080 0.763681216008758 1 1 1 + 29 -0.005849425339667 0.678884393119476 -0.003560254554007 1 1 1 + 29 0.163262624055946 0.828536000373570 -0.004037505184444 1 1 1 + 29 0.174658375676165 0.668052912989875 0.276310138438461 1 1 1 + 29 -0.001625018532561 0.824360592709714 0.265217796236316 1 1 1 + 29 -0.001755269073708 0.659879741485710 0.521574832208704 1 1 1 + 29 0.181206495486608 0.829427279020443 0.507176443783263 1 1 1 + 29 0.156257310391997 0.653587938420294 0.770868192339986 1 1 1 + 29 -0.000239189282958 0.849295438616667 0.728324038819332 1 1 1 + 29 0.335019164360633 0.011333175183822 0.016031419025124 1 1 1 + 29 0.506087252359847 0.159576701139415 -0.027372010399270 1 1 1 + 29 0.505761030746854 0.001396341789188 0.240639275757771 1 1 1 + 29 0.326030155647031 0.163981909174568 0.271282353611803 1 1 1 + 29 0.344721167763082 0.008899262679216 0.494504667276517 1 1 1 + 29 0.511215066939174 0.175944395984843 0.495088777023450 1 1 1 + 29 0.514122846776843 -0.003940379583759 0.721817609762740 1 1 1 + 29 0.343398570915384 0.157807957813130 0.743341220776007 1 1 1 + 29 0.327753491217036 0.316403667545211 0.018902120063386 1 1 1 + 29 0.501184700011606 0.494807639217732 0.016458870994363 1 1 1 + 29 0.505307473584495 0.328065332769595 0.225454252857551 1 1 1 + 29 0.331428827660068 0.502433691571332 0.258191690779971 1 1 1 + 29 0.346955665609118 0.336305244187015 0.500417500348494 1 1 1 + 29 0.494698206366424 0.492370143807346 0.506912683784943 1 1 1 + 29 0.502315933411433 0.337411375948793 0.774596720551754 1 1 1 + 29 0.333664725850108 0.494859221324038 0.795070778693583 1 1 1 + 29 0.337665136278851 0.675798108721658 0.029061495555716 1 1 1 + 29 0.507185522322545 0.829690984016485 0.016720743708886 1 1 1 + 29 0.497722175747827 0.667101135440172 0.273477443014291 1 1 1 + 29 0.333903584824766 0.842651000256070 0.262860836924760 1 1 1 + 29 0.338157907796630 0.654426254192634 0.533095277496094 1 1 1 + 29 0.501086958504760 0.834904078251716 0.501277857101987 1 1 1 + 29 0.496252257074727 0.660588155711837 0.773548744041591 1 1 1 + 29 0.348333421547606 0.834262260300462 0.767919186293696 1 1 1 + 29 0.661960202007964 0.002114046443072 -0.019170635808360 1 1 1 + 29 0.838011020308074 0.157230647444054 0.000046742215111 1 1 1 + 29 0.819391929192480 0.008562515271744 0.234417102256075 1 1 1 + 29 0.653679173414518 0.164791748131296 0.238916616625579 1 1 1 + 29 0.676741761093674 0.007892759665502 0.489653093622473 1 1 1 + 29 0.824575053554486 0.176319895233304 0.502572927303368 1 1 1 + 29 0.823342864631773 -0.006663254720911 0.741317901377018 1 1 1 + 29 0.678097962832453 0.180377267184612 0.753257528689692 1 1 1 + 29 0.679755977915016 0.334164948479087 -0.004483116020988 1 1 1 + 29 0.847338169877642 0.499461750467412 0.021955978178734 1 1 1 + 29 0.819286651459966 0.323126859178487 0.255382521127989 1 1 1 + 29 0.660672691875062 0.506848397013705 0.239086564590083 1 1 1 + 29 0.663095110337181 0.346849028379471 0.512442984242856 1 1 1 + 29 0.836166397612879 0.495495175104442 0.477739692284521 1 1 1 + 29 0.834632210861377 0.340182546802813 0.756888068529598 1 1 1 + 29 0.669276496225020 0.511198643009646 0.742345619233816 1 1 1 + 29 0.674219991722895 0.665082787270343 -0.008893793239620 1 1 1 + 29 0.830293530898969 0.843260252468667 0.015593287176086 1 1 1 + 29 0.828299071347195 0.672940674937844 0.240552834011735 1 1 1 + 29 0.665286152146949 0.837662798095903 0.266283244744936 1 1 1 + 29 0.672187261872627 0.661124307493198 0.495330552102626 1 1 1 + 29 0.833236514574579 0.822222771244863 0.497394383909951 1 1 1 + 29 0.833844200240104 0.673172821048845 0.764105192011926 1 1 1 + 29 0.663921771332989 0.829844233667988 0.753310221327335 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.156299409347447 0.085402581416661 0.039995266034079 + 29 -0.666998697456012 0.765437105730853 -0.348194004252703 + 29 -0.176457051584884 -0.656623328196797 -0.474532803309103 + 29 0.527151751440235 0.295201609251354 0.243206484486446 + 29 -0.604865397700585 -0.259816602803693 -0.202390664563544 + 29 -0.074378584880125 -0.151272702378435 -0.167583109156076 + 29 0.019329832377662 -0.426048501606089 -0.654063162458587 + 29 0.481161045158964 -0.016230744209944 -0.454665893184855 + 29 0.106511810280887 -0.898888398035252 0.398015872316776 + 29 -0.682330680715795 -0.389249540312088 0.487941834319555 + 29 0.003994029504015 0.069257649491261 0.705154120223182 + 29 0.042096752986384 0.328809482149738 0.058846201056711 + 29 0.140534062839622 0.000033505585328 -0.141838680917254 + 29 -0.439440752370946 0.026426837527840 0.628477666209483 + 29 0.985610056200426 0.453636797967754 -0.440803020960968 + 29 -0.478044326090599 -0.377831042072394 0.115895016517157 + 29 -0.203059809753385 0.450506113085844 -0.372630026168774 + 29 -0.272197025722708 -0.300711778594990 -0.106013458830102 + 29 0.278443822154932 0.066635966684725 0.464609042071956 + 29 -0.329718257378546 -0.114117511834120 0.338027241669428 + 29 -0.065586876648659 -0.400201202192152 0.253615670953259 + 29 0.401307200821809 -0.078408116119021 -0.425438710529441 + 29 -0.738259187699081 -0.535768626295981 0.008724139795785 + 29 -0.138579958297661 0.893150754865387 -0.761312235865815 + 29 0.327198183870672 0.551493318332717 0.589339308929776 + 29 0.233704678114760 -0.256036651526192 -0.810368006316088 + 29 0.302665649570959 -0.118964065821864 -0.502692198271484 + 29 -0.388051202282660 -0.224637784629329 0.737425765874291 + 29 0.342450264210289 0.825817758931307 -0.260004639668285 + 29 0.218381548013276 0.156805964119831 -0.393459993693402 + 29 0.389022799502835 -0.598814564989594 -0.797681723601713 + 29 0.405052825160669 -0.435145071407849 -0.087789473616247 + 29 -0.016129108240190 -0.449364684665823 0.305272037912674 + 29 0.074557687282652 -0.714223242328371 0.311731257661582 + 29 0.257933393505424 -0.033254749973061 -0.936167085484690 + 29 0.026712987929534 0.362944159722353 0.111447310211552 + 29 0.339051745752610 0.327149258720071 -0.202316154226454 + 29 -0.540167431634367 -0.591345907676115 -0.054861499484345 + 29 0.131119401976114 0.009206460125401 0.730833351634650 + 29 0.223560939846673 -0.409166089178870 0.547898519693309 + 29 0.380696749956029 0.517513474746420 0.620932237959204 + 29 0.126476632406494 -0.168808248681642 0.212465916472854 + 29 -0.001993166648806 -0.031084137362453 0.441708113038124 + 29 -0.281473213031333 0.386647958491713 0.476339914954179 + 29 0.369008044662282 -0.475120920108037 0.271419386008179 + 29 -0.015668240664104 0.426323656338335 -0.032644003544510 + 29 -0.364859175635667 -0.133341012377473 0.396440881083275 + 29 0.616115165950946 -0.139469599090462 0.199124470025391 + 29 -0.198485764438045 0.214937104918532 -0.451806872761399 + 29 0.192813920228369 -0.514968286211260 0.397379240661591 + 29 -0.797145923896919 0.178069264318587 -0.618997985421132 + 29 -0.898436644170889 -0.244625238617088 0.187143324324676 + 29 0.545674994138024 0.349014422897218 -0.317744324241715 + 29 -0.472781819869740 0.245342994402092 0.160702799771462 + 29 -0.534668868877487 -0.465319866505558 -0.248421308072031 + 29 0.584808159385052 0.766008001742209 0.337549797623048 + 29 0.486550688283264 -0.378710828767887 -0.222871306336538 + 29 0.595990247837128 0.142941078995253 0.306488902022211 + 29 -0.674133332177617 -0.345314296146416 0.209608855574950 + 29 -0.529741554012657 0.546079475651294 -0.572812457699786 + 29 -0.052320196671461 0.385333796659251 0.456824396343952 + 29 0.279123323693774 -0.314981981036268 -0.738549905046086 + 29 -0.176135216228231 0.243988920588092 0.246434330811993 + 29 -0.137798210232776 0.660871782017696 -0.589465210157122 + 29 0.487182861811072 -0.095479582883026 -0.698150030644824 + 29 0.051948659774532 0.323807427301185 0.703639060394178 + 29 -0.262717803609107 0.471351321161921 -0.423701300489798 + 29 -0.046919750167030 0.367240656396482 0.575019683666063 + 29 0.401301047034445 -0.225781396453301 -0.387297400532258 + 29 0.372805144479310 -0.478174624466975 -0.248593212709981 + 29 -0.270706200512165 0.235203813261210 0.479731483765074 + 29 -0.087957222234095 0.326131526632174 0.381599787052801 + Velocity (bohr/fs) + 29 0.001589224986795 -0.000389005466838 -0.002772524118482 + 29 0.001086945708099 -0.005697325004624 0.000206311016745 + 29 0.000965004662317 0.000608341459743 0.000528461655785 + 29 -0.002851276564040 0.000672909393914 -0.000912620949021 + 29 -0.001974263310239 0.000521441006429 -0.000307992672035 + 29 0.001651162082142 -0.001875191248817 0.003032257808811 + 29 0.000782258917097 0.000616313077320 0.003376638427405 + 29 -0.003553522617104 -0.002909712929360 0.001187023860660 + 29 -0.001612153231452 0.001065701682502 0.001589353259003 + 29 0.001312496954236 -0.000775603934738 -0.000572995100491 + 29 -0.002330323048079 0.000393524693993 0.001488124646059 + 29 0.000371677866649 -0.000216925268350 0.002223055817251 + 29 -0.001361068230417 -0.000893931653046 -0.001006609826423 + 29 0.002737619533723 0.001661072781926 0.001509576564962 + 29 -0.000764303356792 -0.004034600548390 0.001425358320293 + 29 0.002216531765965 0.001465784641861 0.002641647223587 + 29 -0.000739830182712 -0.000677259932765 0.002665202368729 + 29 0.001882665180915 0.002004040308242 0.000491652869822 + 29 0.000067981868829 0.000556718052509 0.001146015950683 + 29 0.003199779919083 -0.002109721854923 0.000015099773342 + 29 0.000831473124884 0.000651441941108 0.002356103256196 + 29 0.000029860693827 -0.001609135092837 0.005112202261267 + 29 0.003364828614781 -0.000869515515395 0.002606745561907 + 29 0.001711521361301 -0.000798342558461 0.001530934713042 + 29 -0.002660129380168 -0.001854192689626 -0.000388650873399 + 29 -0.001605934785724 0.001222284269489 0.000899789392977 + 29 -0.002046376802808 0.004189597715377 0.002948422215992 + 29 0.002103125741011 -0.001180715313263 -0.000699840564566 + 29 0.001351679446455 -0.001088213308194 -0.000344506200015 + 29 -0.000352941855329 0.000927733231781 0.002564912594152 + 29 0.000586351572223 0.003963130302507 0.000056482977113 + 29 0.000604023168798 0.001885004997109 -0.002315226939096 + 29 0.000390521006431 -0.000361277118375 0.000109194954449 + 29 -0.000710639196957 0.003606382745716 0.000104228439251 + 29 -0.001072779830260 -0.001586957040081 0.002299479298182 + 29 -0.000501524305210 -0.001591949324898 -0.000719118139843 + 29 0.001713587867134 -0.003561361045725 0.002954978677534 + 29 0.003184953540596 0.003798102303600 -0.000263286274084 + 29 -0.001778297846405 -0.000740691487926 0.001606378356588 + 29 -0.003194878931946 0.001176741068788 0.006003618483358 + 29 -0.003160627570744 -0.001594700071439 0.001015252561089 + 29 0.000556536363469 -0.000655170863476 -0.000221999786337 + 29 0.001347557458205 -0.000220365841738 0.002370705546855 + 29 0.000975781035500 0.000017789189033 -0.002661901512129 + 29 -0.002427099449083 0.000391812438796 0.004958286422854 + 29 0.002386951757739 -0.003951204187380 0.001892956561276 + 29 0.003334597172855 0.000684403223878 0.001452613096628 + 29 -0.000691713387668 0.000664724371288 0.002565115975552 + 29 0.001822921997225 -0.000986403783007 0.000591746799452 + 29 0.000936749260913 0.000131004807691 -0.004257069473110 + 29 0.000481629019414 0.000765720804690 0.002587097984456 + 29 0.003225228903416 0.000434208275534 -0.003054541174545 + 29 -0.000848469699038 -0.000570627951456 0.000372199043434 + 29 0.000044713431972 0.002518545328042 -0.000414470105894 + 29 0.002556323384179 0.003070226216024 0.000466548323112 + 29 0.001066660713015 -0.001889077891532 -0.003828576420431 + 29 0.000086802900235 0.004709333410824 -0.000390799222735 + 29 -0.001035588010944 -0.000292602294142 0.002468680220645 + 29 0.001554816723019 0.000146986049472 0.002221774585484 + 29 0.003042954336129 -0.001883913850613 0.002508338726218 + 29 0.001809423240912 0.000882905049278 -0.002617323163189 + 29 -0.002065758359879 0.000140367952978 -0.000402213105986 + 29 -0.000698174185415 -0.001520011123046 -0.000488112605877 + 29 0.002654762736376 -0.001405709676814 0.004107677413972 + 29 -0.002615961756757 0.000221550933792 0.003865168561087 + 29 -0.002216947642207 0.001491127278587 -0.002543419396778 + 29 0.000142470497078 -0.003103491547427 0.000375057084546 + 29 0.002280702686107 -0.002939038832488 -0.000671359658519 + 29 -0.002958112189007 0.001435797448029 0.001574134410047 + 29 -0.005005842070138 0.001393965920414 0.001067207459693 + 29 0.002770426238160 -0.000309169358458 -0.001331271749010 + 29 -0.001105575603480 -0.005857595292833 -0.003974385391522 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 + 29 0.1661674767E+03 -0.1678714621E+04 0.1899762575E+02 + 29 0.1662208051E+03 -0.1678758499E+04 0.1899876302E+02 + 29 0.1661788372E+03 -0.1678635533E+04 0.1899948437E+02 + 29 0.1661937353E+03 -0.1678362886E+04 0.1900227044E+02 + 29 0.1662171911E+03 -0.1678478188E+04 0.1900066442E+02 + 29 0.1662320284E+03 -0.1678206104E+04 0.1900333320E+02 + 29 0.1661758444E+03 -0.1678600439E+04 0.1900259247E+02 + 29 0.1661784505E+03 -0.1678969955E+04 0.1899350869E+02 + 29 0.1662569416E+03 -0.1678617593E+04 0.1899949388E+02 + 29 0.1661881438E+03 -0.1679067376E+04 0.1899518971E+02 + 29 0.1661989711E+03 -0.1678346374E+04 0.1900198589E+02 + 29 0.1662547368E+03 -0.1678513294E+04 0.1900099160E+02 + 29 0.1661715754E+03 -0.1678392351E+04 0.1900034488E+02 + 29 0.1662534476E+03 -0.1678246984E+04 0.1900300332E+02 + 29 0.1662415510E+03 -0.1678787803E+04 0.1899705581E+02 + 29 0.1662195349E+03 -0.1678387208E+04 0.1900199636E+02 + 29 0.1662388758E+03 -0.1678496829E+04 0.1900067584E+02 + 29 0.1661395230E+03 -0.1678609807E+04 0.1900216839E+02 + 29 0.1661929627E+03 -0.1678707835E+04 0.1899718034E+02 + 29 0.1662052138E+03 -0.1678631216E+04 0.1899664876E+02 + 29 0.1661996208E+03 -0.1678478418E+04 0.1899938710E+02 + 29 0.1662264885E+03 -0.1678861215E+04 0.1899628039E+02 + 29 0.1662065293E+03 -0.1678731840E+04 0.1899966526E+02 + 29 0.1662007475E+03 -0.1678535687E+04 0.1900007819E+02 + 29 0.1661765431E+03 -0.1679057797E+04 0.1899326161E+02 + 29 0.1662604292E+03 -0.1678135683E+04 0.1900433074E+02 + 29 0.1662173273E+03 -0.1678266951E+04 0.1899947600E+02 + 29 0.1662681608E+03 -0.1678593338E+04 0.1899885031E+02 + 29 0.1662771871E+03 -0.1678023157E+04 0.1900649411E+02 + 29 0.1661676274E+03 -0.1678603265E+04 0.1899660176E+02 + 29 0.1662580099E+03 -0.1678288598E+04 0.1900161731E+02 + 29 0.1661674824E+03 -0.1678440214E+04 0.1900127227E+02 + 29 0.1661604502E+03 -0.1678534753E+04 0.1900115033E+02 + 29 0.1662850698E+03 -0.1678156194E+04 0.1900643176E+02 + 29 0.1662242847E+03 -0.1678519944E+04 0.1899725473E+02 + 29 0.1661699902E+03 -0.1678640218E+04 0.1899692131E+02 + 29 0.1662656929E+03 -0.1678565226E+04 0.1899797303E+02 + 29 0.1662605207E+03 -0.1678485201E+04 0.1900113381E+02 + 29 0.1661914263E+03 -0.1678514098E+04 0.1899677251E+02 + 29 0.1662018872E+03 -0.1678473559E+04 0.1900037514E+02 + 29 0.1661920783E+03 -0.1678484550E+04 0.1900282840E+02 + 29 0.1661866339E+03 -0.1678536629E+04 0.1899828155E+02 + 29 0.1661922317E+03 -0.1678480106E+04 0.1899830812E+02 + 29 0.1662402825E+03 -0.1678333688E+04 0.1900176530E+02 + 29 0.1661928020E+03 -0.1678700898E+04 0.1899807359E+02 + 29 0.1662129262E+03 -0.1678441575E+04 0.1900035966E+02 + 29 0.1662006406E+03 -0.1678375195E+04 0.1900134587E+02 + 29 0.1661522360E+03 -0.1678899336E+04 0.1899548813E+02 + 29 0.1662307389E+03 -0.1678059832E+04 0.1900309192E+02 + 29 0.1662323768E+03 -0.1678403900E+04 0.1899929480E+02 + 29 0.1663063473E+03 -0.1678331697E+04 0.1899998909E+02 + 29 0.1662848733E+03 -0.1678075931E+04 0.1900348391E+02 + 29 0.1662626216E+03 -0.1678294326E+04 0.1899983529E+02 + 29 0.1662086062E+03 -0.1678340505E+04 0.1900075182E+02 + 29 0.1661791957E+03 -0.1678404786E+04 0.1900032989E+02 + 29 0.1662475604E+03 -0.1678108982E+04 0.1900303427E+02 + 29 0.1662243251E+03 -0.1678246792E+04 0.1900086491E+02 + 29 0.1661655184E+03 -0.1678486050E+04 0.1899951388E+02 + 29 0.1662146358E+03 -0.1678652610E+04 0.1899857890E+02 + 29 0.1661794376E+03 -0.1678360071E+04 0.1900227844E+02 + 29 0.1662068217E+03 -0.1678422154E+04 0.1899951606E+02 + 29 0.1661946870E+03 -0.1678631155E+04 0.1899675143E+02 + 29 0.1662221043E+03 -0.1678200432E+04 0.1900496386E+02 + 29 0.1662058449E+03 -0.1678685193E+04 0.1899704669E+02 + 29 0.1662375877E+03 -0.1678338405E+04 0.1900053838E+02 + 29 0.1662134625E+03 -0.1678516250E+04 0.1899788833E+02 + 29 0.1662333831E+03 -0.1677995893E+04 0.1900530449E+02 + 29 0.1662067388E+03 -0.1678324210E+04 0.1899960908E+02 + 29 0.1661871888E+03 -0.1678469963E+04 0.1899927239E+02 + 29 0.1662239224E+03 -0.1678098888E+04 0.1900410990E+02 + 29 0.1662331805E+03 -0.1678602888E+04 0.1899821757E+02 + 29 0.1661741632E+03 -0.1678436891E+04 0.1899894302E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7000000000E+02, Etot,Ep,Ek (eV) = -0.3576775316E+06 -0.3576786008E+06 0.1069183706E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7000000000E+02 0.11488E+03 0.30000E+03 0.27261E+03 0.10000E+03 0.19082E+05 + TOTAL MOMENTUM + 0.93739E+00 -0.86709E+00 0.39289E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7885552574E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725428E+03 -0.160844E+01 0.196504E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.160839E+01 0.725618E+03 -0.329855E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.196527E+00 -0.329827E+00 0.726780E+03 + Pressure Internal(Hartree/bohr^3) + -0.4621623584E-02 0.1024705049E-04 -0.1251979923E-05 + 0.1024705049E-04 -0.4622834285E-02 0.2101381007E-05 + -0.1251979923E-05 0.2101381007E-05 -0.4630240181E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998917576622294 0.998482182291848 0.997417624835463 1 1 1 + 29 0.156276237867734 0.170542557493127 0.985963797543445 1 1 1 + 29 0.159045653187192 0.987573317798113 0.243122917609726 1 1 1 + 29 0.006665104335528 0.167631246377231 0.261181992096071 1 1 1 + 29 0.979193049490135 0.999011408223284 0.481219119556408 1 1 1 + 29 0.164769482773576 0.154907564474092 0.503187961226443 1 1 1 + 29 0.175022659244862 0.992044346089843 0.739468109105581 1 1 1 + 29 0.001667431069202 0.160280470090307 0.733804143608432 1 1 1 + 29 0.995453350286098 0.317011571072868 0.017444489863560 1 1 1 + 29 0.151531178569979 0.484626587705597 0.020679785173493 1 1 1 + 29 0.168582134054285 0.335501002661320 0.284436981066938 1 1 1 + 29 0.005984628393057 0.510482223102537 0.264407269286004 1 1 1 + 29 0.999880312215268 0.332989904437979 0.503762276194386 1 1 1 + 29 0.163589996450867 0.500405064064881 0.529310712195759 1 1 1 + 29 0.186728976561118 0.330910573858487 0.739482204367212 1 1 1 + 29 0.991428211013395 0.489811123455833 0.763879889320677 1 1 1 + 29 0.994114672693962 0.678847080316932 0.996645321953863 1 1 1 + 29 0.163359497874263 0.828639196265442 0.996000808458440 1 1 1 + 29 0.174659859238317 0.668080531153946 0.276391985034903 1 1 1 + 29 0.998538699539945 0.824254964564357 0.265215395531098 1 1 1 + 29 0.998287133192965 0.659915400353163 0.521750455363420 1 1 1 + 29 0.181205197426471 0.829346653597038 0.507567733418553 1 1 1 + 29 0.156432209343446 0.653547819451802 0.771065348101500 1 1 1 + 29 0.999848117393548 0.849248924496423 0.728447861819178 1 1 1 + 29 0.334882686748244 0.011235785906884 0.015995833010492 1 1 1 + 29 0.506004607287700 0.159640148893754 0.972704569312942 1 1 1 + 29 0.505655685522613 0.001608518766256 0.240867646283465 1 1 1 + 29 0.326138960276759 0.163923917402336 0.271221668222883 1 1 1 + 29 0.344786960586792 0.008838596466068 0.494481324608108 1 1 1 + 29 0.511195736589036 0.175990100011072 0.495286983149404 1 1 1 + 29 0.514149706927836 0.996263726434552 0.721830245189029 1 1 1 + 29 0.343426210495762 0.157906088368728 0.743166952424112 1 1 1 + 29 0.327773303890585 0.316388583027109 0.018907182698994 1 1 1 + 29 0.501148330562971 0.494994555480350 0.016463490116783 1 1 1 + 29 0.505251554376211 0.327985510587133 0.225638062951553 1 1 1 + 29 0.331403341426810 0.502350848856203 0.258136108337393 1 1 1 + 29 0.347039738771849 0.336123303987818 0.500643218381709 1 1 1 + 29 0.494862647166603 0.492565872741750 0.506893336510628 1 1 1 + 29 0.502225310308551 0.337373947186241 0.774710611227473 1 1 1 + 29 0.333501996852186 0.494921441727222 0.795519317275256 1 1 1 + 29 0.337503037014405 0.675714047091511 0.029131808935052 1 1 1 + 29 0.507212713146036 0.829659113362550 0.016701718316417 1 1 1 + 29 0.497790167656931 0.667090236233024 0.273652199469328 1 1 1 + 29 0.333954775396505 0.842649195685794 0.262654423076563 1 1 1 + 29 0.338032893282649 0.654449339514000 0.533467616010947 1 1 1 + 29 0.501207478565615 0.834701779241603 0.501421435510896 1 1 1 + 29 0.496423021617890 0.660623612464520 0.773654504782737 1 1 1 + 29 0.348294222335776 0.834296767174384 0.768111196210366 1 1 1 + 29 0.662053546956729 0.002062784967265 0.980878876422968 1 1 1 + 29 0.838056927522068 0.157240854697572 0.999720452888703 1 1 1 + 29 0.819421795698129 0.008599897936623 0.234619351244128 1 1 1 + 29 0.653848149555673 0.164815361387514 0.238683523942741 1 1 1 + 29 0.676695146504095 0.007861535187026 0.489684587842641 1 1 1 + 29 0.824580613005965 0.176445229591015 0.502539880659949 1 1 1 + 29 0.823475555551564 0.993494875575932 0.741355808159121 1 1 1 + 29 0.678147684160140 0.180276619052558 0.752964289718588 1 1 1 + 29 0.679756956629463 0.334405158842683 0.995489649170751 1 1 1 + 29 0.847281764432824 0.499445991155241 0.022139565577955 1 1 1 + 29 0.819369795643631 0.323136687044429 0.255548441190511 1 1 1 + 29 0.660829896620986 0.506749546275710 0.239282369896277 1 1 1 + 29 0.663186752910628 0.346890874047737 0.512240148114832 1 1 1 + 29 0.836060239196771 0.495504457151724 0.477716999265407 1 1 1 + 29 0.834598222092584 0.340104164310405 0.756848550849381 1 1 1 + 29 0.669411379560918 0.511123113253749 0.742662617849411 1 1 1 + 29 0.674084624164802 0.665094630705409 0.991405994475173 1 1 1 + 29 0.830181333219000 0.843333210063115 0.015393456033094 1 1 1 + 29 0.828308094228386 0.672780824411707 0.240585655158127 1 1 1 + 29 0.665401530828395 0.837511970981591 0.266226416824813 1 1 1 + 29 0.672035234577623 0.661198314562176 0.495453723432380 1 1 1 + 29 0.832981388003615 0.822296431868967 0.497477743166470 1 1 1 + 29 0.833985847039744 0.673155581260334 0.763999428698676 1 1 1 + 29 0.663866614864694 0.829546466286678 0.753005487542219 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001082423377706 -0.001517817708152 -0.002582375164537 1 1 1 + 29 0.156276237867734 0.170542557493128 -0.014036202456554 1 1 1 + 29 0.159045653187191 -0.012426682201888 0.243122917609726 1 1 1 + 29 0.006665104335527 0.167631246377232 0.261181992096071 1 1 1 + 29 -0.020806950509866 -0.000988591776716 0.481219119556407 1 1 1 + 29 0.164769482773575 0.154907564474091 0.503187961226442 1 1 1 + 29 0.175022659244862 -0.007955653910156 0.739468109105582 1 1 1 + 29 0.001667431069202 0.160280470090307 0.733804143608433 1 1 1 + 29 -0.004546649713902 0.317011571072868 0.017444489863560 1 1 1 + 29 0.151531178569979 0.484626587705597 0.020679785173493 1 1 1 + 29 0.168582134054285 0.335501002661320 0.284436981066938 1 1 1 + 29 0.005984628393057 0.510482223102538 0.264407269286003 1 1 1 + 29 -0.000119687784732 0.332989904437980 0.503762276194385 1 1 1 + 29 0.163589996450867 0.500405064064882 0.529310712195759 1 1 1 + 29 0.186728976561119 0.330910573858488 0.739482204367213 1 1 1 + 29 -0.008571788986605 0.489811123455832 0.763879889320678 1 1 1 + 29 -0.005885327306036 0.678847080316931 -0.003354678046136 1 1 1 + 29 0.163359497874263 0.828639196265443 -0.003999191541560 1 1 1 + 29 0.174659859238316 0.668080531153946 0.276391985034903 1 1 1 + 29 -0.001461300460056 0.824254964564358 0.265215395531098 1 1 1 + 29 -0.001712866807035 0.659915400353165 0.521750455363420 1 1 1 + 29 0.181205197426471 0.829346653597038 0.507567733418552 1 1 1 + 29 0.156432209343445 0.653547819451801 0.771065348101500 1 1 1 + 29 -0.000151882606453 0.849248924496423 0.728447861819178 1 1 1 + 29 0.334882686748244 0.011235785906884 0.015995833010492 1 1 1 + 29 0.506004607287699 0.159640148893753 -0.027295430687057 1 1 1 + 29 0.505655685522613 0.001608518766255 0.240867646283465 1 1 1 + 29 0.326138960276759 0.163923917402336 0.271221668222884 1 1 1 + 29 0.344786960586793 0.008838596466069 0.494481324608107 1 1 1 + 29 0.511195736589036 0.175990100011071 0.495286983149405 1 1 1 + 29 0.514149706927836 -0.003736273565448 0.721830245189029 1 1 1 + 29 0.343426210495761 0.157906088368729 0.743166952424113 1 1 1 + 29 0.327773303890585 0.316388583027109 0.018907182698993 1 1 1 + 29 0.501148330562972 0.494994555480351 0.016463490116783 1 1 1 + 29 0.505251554376211 0.327985510587134 0.225638062951553 1 1 1 + 29 0.331403341426810 0.502350848856203 0.258136108337392 1 1 1 + 29 0.347039738771849 0.336123303987817 0.500643218381708 1 1 1 + 29 0.494862647166604 0.492565872741750 0.506893336510628 1 1 1 + 29 0.502225310308552 0.337373947186241 0.774710611227472 1 1 1 + 29 0.333501996852186 0.494921441727221 0.795519317275255 1 1 1 + 29 0.337503037014405 0.675714047091512 0.029131808935052 1 1 1 + 29 0.507212713146036 0.829659113362549 0.016701718316417 1 1 1 + 29 0.497790167656931 0.667090236233024 0.273652199469328 1 1 1 + 29 0.333954775396504 0.842649195685794 0.262654423076563 1 1 1 + 29 0.338032893282649 0.654449339513998 0.533467616010948 1 1 1 + 29 0.501207478565615 0.834701779241603 0.501421435510896 1 1 1 + 29 0.496423021617890 0.660623612464521 0.773654504782737 1 1 1 + 29 0.348294222335775 0.834296767174384 0.768111196210365 1 1 1 + 29 0.662053546956728 0.002062784967265 -0.019121123577031 1 1 1 + 29 0.838056927522068 0.157240854697571 -0.000279547111297 1 1 1 + 29 0.819421795698130 0.008599897936623 0.234619351244128 1 1 1 + 29 0.653848149555673 0.164815361387514 0.238683523942741 1 1 1 + 29 0.676695146504096 0.007861535187026 0.489684587842641 1 1 1 + 29 0.824580613005965 0.176445229591014 0.502539880659949 1 1 1 + 29 0.823475555551563 -0.006505124424067 0.741355808159121 1 1 1 + 29 0.678147684160141 0.180276619052559 0.752964289718587 1 1 1 + 29 0.679756956629464 0.334405158842683 -0.004510350829249 1 1 1 + 29 0.847281764432824 0.499445991155241 0.022139565577955 1 1 1 + 29 0.819369795643631 0.323136687044429 0.255548441190511 1 1 1 + 29 0.660829896620985 0.506749546275709 0.239282369896278 1 1 1 + 29 0.663186752910629 0.346890874047738 0.512240148114833 1 1 1 + 29 0.836060239196771 0.495504457151723 0.477716999265408 1 1 1 + 29 0.834598222092585 0.340104164310405 0.756848550849382 1 1 1 + 29 0.669411379560918 0.511123113253748 0.742662617849411 1 1 1 + 29 0.674084624164802 0.665094630705409 -0.008594005524826 1 1 1 + 29 0.830181333219000 0.843333210063114 0.015393456033094 1 1 1 + 29 0.828308094228386 0.672780824411706 0.240585655158127 1 1 1 + 29 0.665401530828394 0.837511970981591 0.266226416824813 1 1 1 + 29 0.672035234577623 0.661198314562177 0.495453723432380 1 1 1 + 29 0.832981388003615 0.822296431868967 0.497477743166470 1 1 1 + 29 0.833985847039744 0.673155581260334 0.763999428698676 1 1 1 + 29 0.663866614864693 0.829546466286676 0.753005487542218 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.145793449445997 0.088569364239007 0.023992510930488 + 29 -0.657529168453993 0.742047571722374 -0.350146470909586 + 29 -0.167585964706894 -0.655133040180647 -0.481042927247823 + 29 0.512230014610546 0.302205461143104 0.237009546094823 + 29 -0.612136206004293 -0.252396641841069 -0.202330244244200 + 29 -0.063105551138404 -0.155567476495886 -0.148805774508384 + 29 0.018671702205567 -0.425437432046961 -0.643081165834491 + 29 0.466167050252299 -0.027723309719103 -0.446320545040669 + 29 0.091291880147475 -0.891571996574141 0.402641413405722 + 29 -0.671337162264039 -0.386386107289223 0.474528088917065 + 29 -0.012219314650590 0.077157811957995 0.704738172375256 + 29 0.038861780360273 0.326192415553874 0.062754723828157 + 29 0.132609654761692 -0.007758575831490 -0.154538663709872 + 29 -0.429002502237503 0.043210357669528 0.626262733058768 + 29 0.986277161101811 0.437139711760244 -0.435663564092108 + 29 -0.465017628445580 -0.366549057683951 0.122535096807835 + 29 -0.210982366911986 0.444699402480681 -0.362776280614052 + 29 -0.263495416294892 -0.291900029521546 -0.108639336551326 + 29 0.275037001769564 0.069261498494874 0.460753807659922 + 29 -0.309931666702750 -0.122421466264332 0.327812716202733 + 29 -0.066280432073816 -0.398330121233332 0.258801709643025 + 29 0.394630339409716 -0.085571970352391 -0.407702415242484 + 29 -0.722541788398189 -0.544894984865166 0.005463113280414 + 29 -0.125759564833784 0.889257830096631 -0.752177651637951 + 29 0.312987298413860 0.545064496595002 0.591132853859703 + 29 0.222517568634887 -0.245354097239023 -0.809796327286405 + 29 0.285612896453134 -0.097341574401994 -0.486684011710123 + 29 -0.376581520981723 -0.230558286510162 0.732245812258912 + 29 0.348088747240334 0.829332484460880 -0.265972987779580 + 29 0.203360016090270 0.157121147335846 -0.376543583061531 + 29 0.384895565664902 -0.576010317461411 -0.798947595078779 + 29 0.404065815545006 -0.422447720308789 -0.101747305231432 + 29 -0.008001580572652 -0.444579964109547 0.299433524016738 + 29 0.064991735090937 -0.698857942476633 0.295648012979645 + 29 0.251144336805116 -0.043354472310663 -0.925188387668034 + 29 0.022855052777090 0.360317319519008 0.096093732164600 + 29 0.343530334961325 0.301021199622263 -0.188298498070572 + 29 -0.525869337161082 -0.573131373639936 -0.061990637361468 + 29 0.120511766009652 -0.003688726473864 0.736517221049379 + 29 0.213203988107348 -0.403798759015765 0.562349668359226 + 29 0.365643896712670 0.509823816523781 0.621508099389482 + 29 0.127559877958231 -0.177062487387178 0.202950666372871 + 29 0.012848361658500 -0.027851098423467 0.454529786920617 + 29 -0.277210416651063 0.387491219190159 0.457800675101437 + 29 0.354413324818277 -0.469448050550982 0.282100574554692 + 29 -0.000839015511106 0.408089005472134 -0.030994093370256 + 29 -0.345870001424533 -0.126915304849546 0.401673004750390 + 29 0.603699747466216 -0.138214236795242 0.204488670979729 + 29 -0.183985555022471 0.214812957274696 -0.445939695034024 + 29 0.201022658193208 -0.514882316310101 0.376576079516425 + 29 -0.797272568733581 0.179897037908048 -0.600383091592287 + 29 -0.884599165025165 -0.245582278693088 0.176745961994497 + 29 0.541414444507512 0.345644266839659 -0.314143358386249 + 29 -0.470014557902130 0.260809316473948 0.162422775858365 + 29 -0.520389243187248 -0.444068808283125 -0.243393371647678 + 29 0.599432925625779 0.752862340682229 0.314305493636096 + 29 0.488127429604626 -0.357944544565161 -0.222680771430265 + 29 0.587795782311448 0.141073765379431 0.317947014480436 + 29 -0.670900440164448 -0.343078356083588 0.228905465932338 + 29 -0.508333824867864 0.540988625953168 -0.564308772042373 + 29 -0.036604116205118 0.387483379368094 0.439949876697647 + 29 0.266266583810437 -0.322530672803113 -0.748304530929169 + 29 -0.187056803640991 0.230664455825444 0.242447942957425 + 29 -0.134372924158162 0.655248059401569 -0.577659053462673 + 29 0.469601213844515 -0.096430809326549 -0.688493272925674 + 29 0.039550424020135 0.334782352661669 0.690207120327377 + 29 -0.265595600658139 0.448192224677991 -0.428825607248266 + 29 -0.031306811890742 0.349880140776494 0.578883782970602 + 29 0.388914961343780 -0.209593165730722 -0.387291518649010 + 29 0.341406090219102 -0.473192186147156 -0.242828527815151 + 29 -0.255379375095944 0.236877248052288 0.465463598588500 + 29 -0.094917785828972 0.288408503435914 0.358486992592052 + Velocity (bohr/fs) + 29 0.001751568228188 -0.000443623572738 -0.002986861700246 + 29 0.001364283678827 -0.006342469190520 0.000325439218887 + 29 0.001087474620073 0.000848422900678 0.000709655587645 + 29 -0.003216534295711 0.000633748217504 -0.001051478572429 + 29 -0.001939066255338 0.000636160438677 -0.000270538025197 + 29 0.001793593232175 -0.001968073483372 0.003303330963531 + 29 0.000834394616581 0.000788512289365 0.003819052441472 + 29 -0.003956964197106 -0.003118127522336 0.001408747828933 + 29 -0.001760675932671 0.001410783699888 0.001587657756155 + 29 0.001610832335027 -0.000717515471210 -0.000758504513782 + 29 -0.002501250668575 0.000400814921237 0.001388319422168 + 29 0.000387091729598 -0.000330390423093 0.002369193054716 + 29 -0.001502249970502 -0.000958821122046 -0.001036882602767 + 29 0.003069051624635 0.001773424125915 0.001434436921936 + 29 -0.001114109316709 -0.004465168702760 0.001661041463346 + 29 0.002520569294347 0.001684804697594 0.002801327814228 + 29 -0.000732890618517 -0.000860465405970 0.002971493732997 + 29 0.002101437075662 0.002240246204105 0.000559905789804 + 29 -0.000009333378505 0.000577628779383 0.001093017615096 + 29 0.003531317894314 -0.002230388104125 -0.000082836969043 + 29 0.000912514662874 0.000818358600089 0.002453930336827 + 29 -0.000086339277397 -0.001703614856290 0.005613803602721 + 29 0.003830716210217 -0.000772987894583 0.002797206812987 + 29 0.001877282882394 -0.001122475768764 0.001869182631988 + 29 -0.002951880662116 -0.002154297109933 -0.000592972593657 + 29 -0.001792441175892 0.001387168098343 0.001207281015970 + 29 -0.002285065653886 0.004531280005842 0.003313417557760 + 29 0.002372241830909 -0.001200223708003 -0.000970173359544 + 29 0.001348807436173 -0.001414829239066 -0.000291710477162 + 29 -0.000441754690187 0.000949568293553 0.002868941898046 + 29 0.000514537670107 0.004430674471419 0.000298174702170 + 29 0.000528278253206 0.002151836547888 -0.002458066934527 + 29 0.000422960264135 -0.000254980525766 0.000027303963009 + 29 -0.000783897012862 0.004083016079048 0.000021572800992 + 29 -0.001227762644123 -0.001692795949066 0.002746252459057 + 29 -0.000545947998146 -0.001817148056457 -0.000803116957707 + 29 0.001738635322858 -0.003917902895175 0.003231384916724 + 29 0.003578826734936 0.004251915788369 -0.000265353138586 + 29 -0.001947101910108 -0.000796230467190 0.001506761399904 + 29 -0.003495873105671 0.001384611062016 0.006281968598107 + 29 -0.003505144802060 -0.001865337187793 0.000905424816490 + 29 0.000559858970763 -0.000652118517823 -0.000300198431240 + 29 0.001445492619117 -0.000227877866158 0.002412513140580 + 29 0.001130977634197 -0.000096059771605 -0.002997513299802 + 29 -0.002714018187908 0.000561274093928 0.005242233710409 + 29 0.002565742073243 -0.004367226639986 0.002042264590509 + 29 0.003686668643036 0.000773679570751 0.001441194358485 + 29 -0.000924276410442 0.000755139521370 0.002694569772635 + 29 0.002014486793468 -0.001123204609916 0.000769013054596 + 29 0.000947362818925 0.000293886189283 -0.004686693738244 + 29 0.000754399268213 0.000769035900049 0.002959616884723 + 29 0.003728740214918 0.000539209807339 -0.003334326793538 + 29 -0.001072868385819 -0.000716122138926 0.000493696420692 + 29 0.000188269657323 0.002629304730102 -0.000493157911421 + 29 0.002902123681540 0.003432320585034 0.000574178042817 + 29 0.000969288600086 -0.002254583837637 -0.004208382070179 + 29 -0.000051780451386 0.005166819561658 -0.000353387701059 + 29 -0.001288194809912 -0.000356468964505 0.002558159664755 + 29 0.001869768904741 0.000260251788556 0.002320672242415 + 29 0.003422177808023 -0.002184802187606 0.002862802126079 + 29 0.001956321944273 0.000833162675908 -0.002944083033037 + 29 -0.002299498777251 0.000245575732101 -0.000210737703829 + 29 -0.000695721921730 -0.001702911820254 -0.000596899141243 + 29 0.002891370708820 -0.001705345345799 0.004584754349497 + 29 -0.002951548280922 0.000266467008970 0.004356986569748 + 29 -0.002394334999897 0.001503309752183 -0.002938665487875 + 29 0.000231588812191 -0.003469554040368 0.000529588511035 + 29 0.002460825452213 -0.003262839499621 -0.000892613888953 + 29 -0.003294195738755 0.001606633682659 0.001805652689970 + 29 -0.005481893769497 0.001638472337197 0.001219152063160 + 29 0.003053351811488 -0.000402237171512 -0.001570228547261 + 29 -0.001160044345642 -0.006381742388435 -0.004378088157730 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661683377E+03 -0.1678704249E+04 0.1899761180E+02 + 29 0.1662185340E+03 -0.1678748792E+04 0.1899861566E+02 + 29 0.1661785768E+03 -0.1678638061E+04 0.1899948889E+02 + 29 0.1661931255E+03 -0.1678369084E+04 0.1900233389E+02 + 29 0.1662163162E+03 -0.1678474969E+04 0.1900066241E+02 + 29 0.1662294701E+03 -0.1678210275E+04 0.1900329649E+02 + 29 0.1661767946E+03 -0.1678592432E+04 0.1900260616E+02 + 29 0.1661782606E+03 -0.1678964640E+04 0.1899352094E+02 + 29 0.1662550773E+03 -0.1678606529E+04 0.1899932277E+02 + 29 0.1661883634E+03 -0.1679054294E+04 0.1899520746E+02 + 29 0.1661977662E+03 -0.1678350917E+04 0.1900195932E+02 + 29 0.1662538926E+03 -0.1678510389E+04 0.1900093707E+02 + 29 0.1661712052E+03 -0.1678399890E+04 0.1900037830E+02 + 29 0.1662522988E+03 -0.1678244180E+04 0.1900293534E+02 + 29 0.1662403127E+03 -0.1678791718E+04 0.1899699641E+02 + 29 0.1662172843E+03 -0.1678399843E+04 0.1900200212E+02 + 29 0.1662374129E+03 -0.1678493740E+04 0.1900061092E+02 + 29 0.1661401360E+03 -0.1678606068E+04 0.1900218252E+02 + 29 0.1661933060E+03 -0.1678702218E+04 0.1899715558E+02 + 29 0.1662033748E+03 -0.1678644990E+04 0.1899664550E+02 + 29 0.1661992359E+03 -0.1678483562E+04 0.1899943131E+02 + 29 0.1662250936E+03 -0.1678860959E+04 0.1899622236E+02 + 29 0.1662069924E+03 -0.1678722046E+04 0.1899969550E+02 + 29 0.1662001207E+03 -0.1678534318E+04 0.1899996630E+02 + 29 0.1661768130E+03 -0.1679053820E+04 0.1899334609E+02 + 29 0.1662589743E+03 -0.1678140815E+04 0.1900432024E+02 + 29 0.1662149761E+03 -0.1678289460E+04 0.1899958285E+02 + 29 0.1662674321E+03 -0.1678587231E+04 0.1899883466E+02 + 29 0.1662770048E+03 -0.1678029249E+04 0.1900651396E+02 + 29 0.1661684262E+03 -0.1678593724E+04 0.1899663468E+02 + 29 0.1662558459E+03 -0.1678293801E+04 0.1900158890E+02 + 29 0.1661690655E+03 -0.1678427225E+04 0.1900128957E+02 + 29 0.1661608584E+03 -0.1678533266E+04 0.1900115425E+02 + 29 0.1662829296E+03 -0.1678161534E+04 0.1900643165E+02 + 29 0.1662224272E+03 -0.1678528536E+04 0.1899723674E+02 + 29 0.1661689989E+03 -0.1678647025E+04 0.1899695134E+02 + 29 0.1662632290E+03 -0.1678562586E+04 0.1899796561E+02 + 29 0.1662572185E+03 -0.1678498355E+04 0.1900112467E+02 + 29 0.1661910089E+03 -0.1678528453E+04 0.1899680511E+02 + 29 0.1662028518E+03 -0.1678477509E+04 0.1900033709E+02 + 29 0.1661915326E+03 -0.1678472490E+04 0.1900275375E+02 + 29 0.1661855105E+03 -0.1678542831E+04 0.1899829339E+02 + 29 0.1661924949E+03 -0.1678480101E+04 0.1899835595E+02 + 29 0.1662385555E+03 -0.1678341482E+04 0.1900177373E+02 + 29 0.1661922046E+03 -0.1678683776E+04 0.1899792509E+02 + 29 0.1662116771E+03 -0.1678445831E+04 0.1900038982E+02 + 29 0.1662011708E+03 -0.1678379861E+04 0.1900143676E+02 + 29 0.1661519773E+03 -0.1678897358E+04 0.1899544967E+02 + 29 0.1662283354E+03 -0.1678076360E+04 0.1900322120E+02 + 29 0.1662315311E+03 -0.1678403143E+04 0.1899933514E+02 + 29 0.1663049566E+03 -0.1678337701E+04 0.1900004595E+02 + 29 0.1662830070E+03 -0.1678089331E+04 0.1900356417E+02 + 29 0.1662616052E+03 -0.1678295856E+04 0.1899979675E+02 + 29 0.1662112874E+03 -0.1678323135E+04 0.1900075953E+02 + 29 0.1661791173E+03 -0.1678407695E+04 0.1900036320E+02 + 29 0.1662461651E+03 -0.1678108665E+04 0.1900298788E+02 + 29 0.1662217293E+03 -0.1678253148E+04 0.1900087931E+02 + 29 0.1661664389E+03 -0.1678476042E+04 0.1899949305E+02 + 29 0.1662164656E+03 -0.1678643206E+04 0.1899858772E+02 + 29 0.1661795544E+03 -0.1678357573E+04 0.1900231834E+02 + 29 0.1662066657E+03 -0.1678411670E+04 0.1899943342E+02 + 29 0.1661954306E+03 -0.1678627132E+04 0.1899673258E+02 + 29 0.1662216008E+03 -0.1678203955E+04 0.1900501394E+02 + 29 0.1662040885E+03 -0.1678686448E+04 0.1899701076E+02 + 29 0.1662363118E+03 -0.1678335917E+04 0.1900052858E+02 + 29 0.1662114275E+03 -0.1678513133E+04 0.1899776844E+02 + 29 0.1662327829E+03 -0.1678003155E+04 0.1900536501E+02 + 29 0.1662067148E+03 -0.1678332462E+04 0.1899969866E+02 + 29 0.1661877589E+03 -0.1678452291E+04 0.1899931675E+02 + 29 0.1662222320E+03 -0.1678115516E+04 0.1900417027E+02 + 29 0.1662318441E+03 -0.1678611632E+04 0.1899828628E+02 + 29 0.1661729510E+03 -0.1678442873E+04 0.1899900960E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7100000000E+02, Etot,Ep,Ek (eV) = -0.3576773449E+06 -0.3576786600E+06 0.1315100416E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7100000000E+02 0.14131E+03 0.30000E+03 0.27076E+03 0.10000E+03 0.19224E+05 + TOTAL MOMENTUM + 0.10147E+01 -0.93811E+00 0.42516E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.8538153037E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725538E+03 -0.156342E+01 0.190489E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.156344E+01 0.725689E+03 -0.311131E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.190516E+00 -0.311113E+00 0.726855E+03 + Pressure Internal(Hartree/bohr^3) + -0.4622325797E-02 0.9960443417E-05 -0.1213669319E-05 + 0.9960443417E-05 -0.4623289922E-02 0.1982125732E-05 + -0.1213669319E-05 0.1982125732E-05 -0.4630717618E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999007278637062 0.998459102368206 0.997190532830074 1 1 1 + 29 0.156349907463733 0.170216248072393 0.985992183695535 1 1 1 + 29 0.159101883942849 0.987620852238592 0.243181855583309 1 1 1 + 29 0.006498669298449 0.167661221660700 0.261099652009156 1 1 1 + 29 0.979099150834113 0.999045381278895 0.481200694116747 1 1 1 + 29 0.164860734710261 0.154809006592523 0.503440396159232 1 1 1 + 29 0.175064774778117 0.992087242065870 0.739764892177356 1 1 1 + 29 0.001463829415681 0.160122790732449 0.733915810946865 1 1 1 + 29 0.995363568006385 0.317089230524263 0.017560845710815 1 1 1 + 29 0.151617427598232 0.484592959490910 0.020617205604209 1 1 1 + 29 0.168455579281585 0.335520757025969 0.284535031300573 1 1 1 + 29 0.006003955560610 0.510463215712428 0.264586542460608 1 1 1 + 29 0.999803325497723 0.332941412836633 0.503685148907683 1 1 1 + 29 0.163748382725839 0.500494551873937 0.529413087470407 1 1 1 + 29 0.186665676138817 0.330681444283885 0.739612920715575 1 1 1 + 29 0.991559078903038 0.489898987855967 0.764091354816045 1 1 1 + 29 0.994079040277572 0.678800406696200 0.996874798026886 1 1 1 + 29 0.163467736524735 0.828754661419834 0.996044469903105 1 1 1 + 29 0.174657464684193 0.668109292915001 0.276470165743627 1 1 1 + 29 0.998719658612321 0.824142893871288 0.265205668182074 1 1 1 + 29 0.998333797659469 0.659959618040074 0.521934108997518 1 1 1 + 29 0.181198068271467 0.829260996311772 0.507998353558432 1 1 1 + 29 0.156631210552137 0.653512490310409 0.771277727796775 1 1 1 + 29 0.999944044434143 0.849185878459594 0.728597703447723 1 1 1 + 29 0.334731043656382 0.011122903268549 0.015944602669294 1 1 1 + 29 0.505912299686267 0.159712096805826 0.972804746063659 1 1 1 + 29 0.505537995061872 0.001838621046342 0.241124388966686 1 1 1 + 29 0.326261700233420 0.163864760366879 0.271140311776311 1 1 1 + 29 0.344852819205973 0.008761167124748 0.494461958320226 1 1 1 + 29 0.511171949114638 0.176037079367673 0.495508815121905 1 1 1 + 29 0.514173068643119 0.996492079988676 0.721861265137912 1 1 1 + 29 0.343450133942409 0.158017989563251 0.742981338353236 1 1 1 + 29 0.327794774596387 0.316378779964356 0.018906117601542 1 1 1 + 29 0.501108187108389 0.495206165311034 0.016462029440448 1 1 1 + 29 0.505187636816626 0.327900106049132 0.225856328152825 1 1 1 + 29 0.331375539963269 0.502256327362651 0.258074107457708 1 1 1 + 29 0.347125366518809 0.335922834099835 0.500890603263798 1 1 1 + 29 0.495047520650195 0.492785155493654 0.506873833772739 1 1 1 + 29 0.502125884951551 0.337333659228772 0.774817323553047 1 1 1 + 29 0.333323508322547 0.494994367408846 0.795990513647543 1 1 1 + 29 0.337323013779850 0.675616040973760 0.029194057640181 1 1 1 + 29 0.507240167811100 0.829627333460072 0.016676792042140 1 1 1 + 29 0.497863264226354 0.667078893236372 0.273830655964598 1 1 1 + 29 0.334013974813305 0.842641624264215 0.262421974852509 1 1 1 + 29 0.337893003851939 0.654481037805435 0.533862786200568 1 1 1 + 29 0.501337389839115 0.834477811556287 0.501576862437622 1 1 1 + 29 0.496612097355334 0.660663671333335 0.773759747456563 1 1 1 + 29 0.348243206799524 0.834335966305416 0.768313694793233 1 1 1 + 29 0.662156827623996 0.002004415146868 0.980941954405251 1 1 1 + 29 0.838103488423765 0.157259332443727 0.999360569404432 1 1 1 + 29 0.819465562944424 0.008637577644001 0.234850415962868 1 1 1 + 29 0.654043120124995 0.164844378141521 0.238428442122309 1 1 1 + 29 0.676637042905415 0.007822861983781 0.489725375081328 1 1 1 + 29 0.824593429766964 0.176576530652294 0.502500724686964 1 1 1 + 29 0.823626128765613 0.993671759711369 0.741401966046798 1 1 1 + 29 0.678192571031782 0.180157206702007 0.752641384875997 1 1 1 + 29 0.679750923842095 0.334669260089632 0.995465144939587 1 1 1 + 29 0.847212434579258 0.499426957025247 0.022330515049579 1 1 1 + 29 0.819469151769188 0.323152261265219 0.255722287770356 1 1 1 + 29 0.661006716313373 0.506635147625604 0.239505703772410 1 1 1 + 29 0.663286058725969 0.346930349897654 0.512011944827335 1 1 1 + 29 0.835941953171194 0.495519144722790 0.477708838447973 1 1 1 + 29 0.834564304359388 0.340016332714544 0.756800677292978 1 1 1 + 29 0.669558710806243 0.511032191395145 0.743016867229519 1 1 1 + 29 0.673931903460980 0.665108795998699 0.991744107567992 1 1 1 + 29 0.830059829890916 0.843406984235323 0.015163040936395 1 1 1 + 29 0.828321675760891 0.672602026303982 0.240630370385438 1 1 1 + 29 0.665526343009485 0.837344326002313 0.266152558291917 1 1 1 + 29 0.671865729227905 0.661281124275821 0.495594915393805 1 1 1 + 29 0.832701449890640 0.822382695665166 0.497572878397654 1 1 1 + 29 0.834142225118123 0.673133560363744 0.763875296867106 1 1 1 + 29 0.663808544264525 0.829221338530354 0.752669231063330 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000992721362938 -0.001540897631794 -0.002809467169926 1 1 1 + 29 0.156349907463733 0.170216248072393 -0.014007816304465 1 1 1 + 29 0.159101883942848 -0.012379147761408 0.243181855583310 1 1 1 + 29 0.006498669298447 0.167661221660700 0.261099652009156 1 1 1 + 29 -0.020900849165888 -0.000954618721105 0.481200694116746 1 1 1 + 29 0.164860734710260 0.154809006592522 0.503440396159232 1 1 1 + 29 0.175064774778117 -0.007912757934129 0.739764892177357 1 1 1 + 29 0.001463829415682 0.160122790732449 0.733915810946865 1 1 1 + 29 -0.004636431993615 0.317089230524263 0.017560845710816 1 1 1 + 29 0.151617427598232 0.484592959490910 0.020617205604209 1 1 1 + 29 0.168455579281585 0.335520757025970 0.284535031300573 1 1 1 + 29 0.006003955560610 0.510463215712429 0.264586542460607 1 1 1 + 29 -0.000196674502277 0.332941412836634 0.503685148907682 1 1 1 + 29 0.163748382725839 0.500494551873938 0.529413087470407 1 1 1 + 29 0.186665676138818 0.330681444283886 0.739612920715575 1 1 1 + 29 -0.008440921096962 0.489898987855966 0.764091354816045 1 1 1 + 29 -0.005920959722427 0.678800406696199 -0.003125201973112 1 1 1 + 29 0.163467736524736 0.828754661419834 -0.003955530096895 1 1 1 + 29 0.174657464684192 0.668109292915001 0.276470165743627 1 1 1 + 29 -0.001280341387680 0.824142893871288 0.265205668182073 1 1 1 + 29 -0.001666202340530 0.659959618040076 0.521934108997518 1 1 1 + 29 0.181198068271468 0.829260996311772 0.507998353558431 1 1 1 + 29 0.156631210552136 0.653512490310408 0.771277727796775 1 1 1 + 29 -0.000055955565857 0.849185878459594 0.728597703447724 1 1 1 + 29 0.334731043656381 0.011122903268549 0.015944602669294 1 1 1 + 29 0.505912299686267 0.159712096805826 -0.027195253936340 1 1 1 + 29 0.505537995061872 0.001838621046341 0.241124388966687 1 1 1 + 29 0.326261700233420 0.163864760366878 0.271140311776312 1 1 1 + 29 0.344852819205973 0.008761167124749 0.494461958320225 1 1 1 + 29 0.511171949114637 0.176037079367672 0.495508815121906 1 1 1 + 29 0.514173068643119 -0.003507920011325 0.721861265137912 1 1 1 + 29 0.343450133942409 0.158017989563251 0.742981338353237 1 1 1 + 29 0.327794774596387 0.316378779964355 0.018906117601541 1 1 1 + 29 0.501108187108389 0.495206165311034 0.016462029440449 1 1 1 + 29 0.505187636816627 0.327900106049132 0.225856328152825 1 1 1 + 29 0.331375539963269 0.502256327362651 0.258074107457707 1 1 1 + 29 0.347125366518809 0.335922834099834 0.500890603263797 1 1 1 + 29 0.495047520650195 0.492785155493654 0.506873833772739 1 1 1 + 29 0.502125884951551 0.337333659228772 0.774817323553046 1 1 1 + 29 0.333323508322548 0.494994367408845 0.795990513647542 1 1 1 + 29 0.337323013779850 0.675616040973760 0.029194057640181 1 1 1 + 29 0.507240167811100 0.829627333460072 0.016676792042140 1 1 1 + 29 0.497863264226354 0.667078893236371 0.273830655964598 1 1 1 + 29 0.334013974813304 0.842641624264215 0.262421974852509 1 1 1 + 29 0.337893003851938 0.654481037805433 0.533862786200568 1 1 1 + 29 0.501337389839115 0.834477811556287 0.501576862437621 1 1 1 + 29 0.496612097355334 0.660663671333336 0.773759747456563 1 1 1 + 29 0.348243206799524 0.834335966305416 0.768313694793232 1 1 1 + 29 0.662156827623995 0.002004415146868 -0.019058045594749 1 1 1 + 29 0.838103488423765 0.157259332443726 -0.000639430595568 1 1 1 + 29 0.819465562944425 0.008637577644001 0.234850415962869 1 1 1 + 29 0.654043120124994 0.164844378141521 0.238428442122309 1 1 1 + 29 0.676637042905416 0.007822861983782 0.489725375081328 1 1 1 + 29 0.824593429766964 0.176576530652294 0.502500724686964 1 1 1 + 29 0.823626128765612 -0.006328240288630 0.741401966046799 1 1 1 + 29 0.678192571031783 0.180157206702007 0.752641384875996 1 1 1 + 29 0.679750923842095 0.334669260089632 -0.004534855060413 1 1 1 + 29 0.847212434579258 0.499426957025247 0.022330515049579 1 1 1 + 29 0.819469151769188 0.323152261265219 0.255722287770356 1 1 1 + 29 0.661006716313373 0.506635147625604 0.239505703772411 1 1 1 + 29 0.663286058725970 0.346930349897654 0.512011944827336 1 1 1 + 29 0.835941953171194 0.495519144722790 0.477708838447973 1 1 1 + 29 0.834564304359388 0.340016332714545 0.756800677292979 1 1 1 + 29 0.669558710806243 0.511032191395144 0.743016867229519 1 1 1 + 29 0.673931903460979 0.665108795998700 -0.008255892432008 1 1 1 + 29 0.830059829890917 0.843406984235322 0.015163040936395 1 1 1 + 29 0.828321675760891 0.672602026303982 0.240630370385438 1 1 1 + 29 0.665526343009484 0.837344326002313 0.266152558291917 1 1 1 + 29 0.671865729227905 0.661281124275822 0.495594915393805 1 1 1 + 29 0.832701449890640 0.822382695665166 0.497572878397653 1 1 1 + 29 0.834142225118123 0.673133560363744 0.763875296867106 1 1 1 + 29 0.663808544264524 0.829221338530353 0.752669231063329 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.135109589259829 0.090915897542612 0.006950423274180 + 29 -0.645111433975880 0.714365966836757 -0.353670680956842 + 29 -0.158801126399772 -0.652133644389204 -0.487225371294464 + 29 0.495326220492069 0.311115156951001 0.231047935914140 + 29 -0.620363377496296 -0.241326190662817 -0.201412029728088 + 29 -0.050284540549473 -0.161254626725579 -0.128339361046572 + 29 0.017098727402862 -0.423139740189955 -0.631799394038225 + 29 0.449130338565564 -0.040352579952807 -0.437600572577436 + 29 0.073375051501344 -0.881425140875457 0.408409712815149 + 29 -0.657791978087974 -0.383100535580622 0.458151554198542 + 29 -0.028995446146959 0.086016354731298 0.701638144297640 + 29 0.036279213978994 0.323987256038031 0.066033782543065 + 29 0.123585982396594 -0.015396983570111 -0.169679787584101 + 29 -0.417792948975657 0.061383954916288 0.622072242001051 + 29 0.988799784341975 0.419045111459127 -0.429654470380506 + 29 -0.452508485413306 -0.353229035036177 0.129446738860133 + 29 -0.219185270729982 0.439815057092562 -0.352559004590990 + 29 -0.254890756170561 -0.281249999671635 -0.111922838383265 + 29 0.269090245342906 0.072365167685748 0.456228491655433 + 29 -0.288687495597301 -0.129337724680894 0.315057931116035 + 29 -0.065947011898752 -0.395352023939896 0.262243248310638 + 29 0.385071454427364 -0.091713352984499 -0.390527023054583 + 29 -0.706036480530709 -0.553595156096963 0.001435229105770 + 29 -0.113471376300367 0.883340378155061 -0.740533073049937 + 29 0.297295540313525 0.535985076800121 0.594575478021237 + 29 0.209570782422202 -0.233230691309834 -0.804996643254081 + 29 0.266631497648353 -0.074884651815404 -0.467588362735530 + 29 -0.362566755500477 -0.238300390750057 0.725868015849603 + 29 0.353035037060774 0.832896174006274 -0.273288189475646 + 29 0.186904109062104 0.157660154148707 -0.358088318990097 + 29 0.379037871721424 -0.550262628217890 -0.796730203594036 + 29 0.403554482585708 -0.407553662935790 -0.117557889246686 + 29 0.000513496351396 -0.439362484850264 0.291883711101614 + 29 0.053636080195904 -0.681276975641610 0.278866101343610 + 29 0.243348273802360 -0.055444542316240 -0.911069194465326 + 29 0.019273711711889 0.358050404311251 0.079270207785192 + 29 0.346619651351208 0.274285715054658 -0.174220602238985 + 29 -0.509144858489249 -0.553197032793518 -0.068269084841894 + 29 0.109937711768341 -0.016785106902454 0.741755757022724 + 29 0.199499333750952 -0.393247478415147 0.577376540116374 + 29 0.348411514714979 0.502572663737492 0.621157371219804 + 29 0.128205553480881 -0.184687334449866 0.193235565757271 + 29 0.027454505032789 -0.023876698976652 0.468873108374632 + 29 -0.272646669885582 0.387999375303332 0.437657081730039 + 29 0.335365334428174 -0.461985765315962 0.293280584047450 + 29 0.017477661904420 0.386212575537309 -0.028503985398788 + 29 -0.323599955689620 -0.119280115321533 0.409316260305654 + 29 0.589442502698314 -0.136756766308377 0.209413468278142 + 29 -0.169106047545362 0.212215339820877 -0.439669253642477 + 29 0.208905353138361 -0.513018395907201 0.355550950589729 + 29 -0.797384284077300 0.182464634692763 -0.580671028458427 + 29 -0.867704607200019 -0.246689565710778 0.165495874796417 + 29 0.535272938779434 0.340482792276191 -0.309943666028836 + 29 -0.467168135986005 0.277990517120840 0.164040716742930 + 29 -0.502475591347956 -0.421177724405629 -0.235200573799128 + 29 0.614837396917179 0.736961182970757 0.286731732906032 + 29 0.489424536936695 -0.334026352261118 -0.218889216956705 + 29 0.577669048523028 0.141006799827557 0.330140465258865 + 29 -0.666388078876117 -0.341328682442836 0.246384123517346 + 29 -0.483257062315820 0.534950364497674 -0.554550958443851 + 29 -0.019726888663897 0.388345900322005 0.422423048487562 + 29 0.250340281761492 -0.329403901365610 -0.759190909295889 + 29 -0.198050444062864 0.217066386714192 0.238066699736538 + 29 -0.129240188122972 0.649686506841319 -0.564143944180529 + 29 0.448499110825068 -0.094967880188836 -0.677417549110676 + 29 0.025258008918345 0.344504953542827 0.674799756092156 + 29 -0.268119425118001 0.422836049489301 -0.434933342313170 + 29 -0.013997740122518 0.330109984555815 0.580938800450479 + 29 0.374566816426543 -0.189534491485935 -0.387905790485367 + 29 0.307846409878363 -0.467147145027246 -0.236705888055825 + 29 -0.237880282918198 0.239530821359650 0.447838036158062 + 29 -0.103220272383723 0.249209130028405 0.331218849220492 + Velocity (bohr/fs) + 29 0.001937311900615 -0.000506848161648 -0.003236681263402 + 29 0.001670833149736 -0.007080655398190 0.000457271962882 + 29 0.001225494509054 0.001113315121260 0.000912525900418 + 29 -0.003631067638381 0.000594173183244 -0.001207702263868 + 29 -0.001914171899425 0.000762122913692 -0.000232447260548 + 29 0.001957768387496 -0.002082318932744 0.003615901061943 + 29 0.000897549543026 0.000979979980444 0.004322973350342 + 29 -0.004418502017449 -0.003363934301733 0.001656410743715 + 29 -0.001929807147114 0.001791399291582 0.001596859785794 + 29 0.001941577661205 -0.000661493323514 -0.000960069696766 + 29 -0.002700428417167 0.000409348278615 0.001292244135682 + 29 0.000407646476142 -0.000454618741526 0.002544450557851 + 29 -0.001663836441684 -0.001034074558794 -0.001073579846152 + 29 0.003447467791919 0.001903387082180 0.001365751362002 + 29 -0.001500551327953 -0.004959597571299 0.001926637314243 + 29 0.002864523106132 0.001930614600674 0.002993661020380 + 29 -0.000728808724676 -0.001063207205989 0.003322267276473 + 29 0.002351370917204 0.002509754305720 0.000638811177700 + 29 -0.000091366231847 0.000603895351019 0.001045792463762 + 29 0.003910616835375 -0.002375884843597 -0.000185651450562 + 29 0.001007173507512 0.001004077743138 0.002577559710272 + 29 -0.000209877317583 -0.001816990443718 0.006193870712093 + 29 0.004358549730206 -0.000672382173451 0.003025805500133 + 29 0.002067122928685 -0.001479363935855 0.002245567798234 + 29 -0.003285354300272 -0.002492605422639 -0.000818739307104 + 29 -0.002004120074115 0.001572521572034 0.001547562460616 + 29 -0.002555130779821 0.004928985310273 0.003727946197242 + 29 0.002677377968969 -0.001228727638149 -0.001267589715615 + 29 0.001354819609499 -0.001779233411116 -0.000235117746714 + 29 -0.000536306166206 0.000980507169812 0.003214178725862 + 29 0.000442682004242 0.004962609913342 0.000560970679088 + 29 0.000451025849479 0.002452448243143 -0.002627101417967 + 29 0.000458800381854 -0.000143893610953 -0.000058769182141 + 29 -0.000865966210813 0.004624326334365 -0.000062461243356 + 29 -0.001402406036956 -0.001817005498836 0.003245947764270 + 29 -0.000597058119572 -0.002073611680357 -0.000895237634631 + 29 0.001778288302216 -0.004325455726769 0.003550799600987 + 29 0.004027202384681 0.004769184812937 -0.000267681982878 + 29 -0.002141362024972 -0.000858536994975 0.001409671348889 + 29 -0.003844495346445 0.001617317572461 0.006627448736471 + 29 -0.003899535804591 -0.002169670636181 0.000794158221847 + 29 0.000567619892005 -0.000651624219477 -0.000384013717300 + 29 0.001558137018987 -0.000238859204954 0.002472649400613 + 29 0.001305944540629 -0.000219766836621 -0.003377324553049 + 29 -0.003039838046534 0.000746462122968 0.005586645914523 + 29 0.002773884564837 -0.004844372820788 0.002218804838394 + 29 0.004089302404006 0.000873962511092 0.001438382118974 + 29 -0.001178350868811 0.000858198167016 0.002853955802489 + 29 0.002232595567600 -0.001279188649272 0.000964410790786 + 29 0.000963910262959 0.000471531299293 -0.005180779776325 + 29 0.001054495260668 0.000778048230077 0.003378971609887 + 29 0.004296551445341 0.000656996679538 -0.003659163751036 + 29 -0.001321748290037 -0.000877384862572 0.000627433897275 + 29 0.000343695525126 0.002764679248669 -0.000582400421807 + 29 0.003293132727424 0.003843314026106 0.000692792710107 + 29 0.000867505607083 -0.002662176241685 -0.004643623868891 + 29 -0.000202030858351 0.005694322792790 -0.000316448595687 + 29 -0.001568010458323 -0.000427861680930 0.002671371364385 + 29 0.002222989535673 0.000383834205381 0.002440195829999 + 29 0.003851208425651 -0.002524851453128 0.003264920235852 + 29 0.002125333958127 0.000785686978797 -0.003314566780376 + 29 -0.002565426203777 0.000363103521378 -0.000002889723795 + 29 -0.000695318639185 -0.001909577295277 -0.000717665894926 + 29 0.003168101028724 -0.002040235941382 0.005131658002576 + 29 -0.003330967882415 0.000316927716716 0.004918663274635 + 29 -0.002600570609606 0.001525266694783 -0.003383774033064 + 29 0.000330312022536 -0.003884467575539 0.000702068002749 + 29 0.002669606462571 -0.003632251388533 -0.001139112731203 + 29 -0.003678651401801 0.001798136472318 0.002069660262722 + 29 -0.006028882057058 0.001913420041143 0.001390854553347 + 29 0.003377677762402 -0.000506410362076 -0.001835535823563 + 29 -0.001225682608856 -0.006985928339956 -0.004840504370709 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661695443E+03 -0.1678707014E+04 0.1899772239E+02 + 29 0.1662164119E+03 -0.1678755035E+04 0.1899859811E+02 + 29 0.1661782760E+03 -0.1678639958E+04 0.1899946142E+02 + 29 0.1661922998E+03 -0.1678376643E+04 0.1900239368E+02 + 29 0.1662159659E+03 -0.1678493134E+04 0.1900080261E+02 + 29 0.1662268384E+03 -0.1678225211E+04 0.1900333624E+02 + 29 0.1661778294E+03 -0.1678580258E+04 0.1900264619E+02 + 29 0.1661778552E+03 -0.1678949269E+04 0.1899350770E+02 + 29 0.1662528666E+03 -0.1678595335E+04 0.1899918716E+02 + 29 0.1661881755E+03 -0.1679011296E+04 0.1899503554E+02 + 29 0.1661965298E+03 -0.1678364172E+04 0.1900197669E+02 + 29 0.1662531203E+03 -0.1678517300E+04 0.1900094789E+02 + 29 0.1661707473E+03 -0.1678405987E+04 0.1900042075E+02 + 29 0.1662512887E+03 -0.1678255664E+04 0.1900294422E+02 + 29 0.1662388187E+03 -0.1678791796E+04 0.1899694740E+02 + 29 0.1662145750E+03 -0.1678400345E+04 0.1900191146E+02 + 29 0.1662359527E+03 -0.1678496741E+04 0.1900061550E+02 + 29 0.1661408690E+03 -0.1678599093E+04 0.1900222156E+02 + 29 0.1661934828E+03 -0.1678693701E+04 0.1899715129E+02 + 29 0.1662011671E+03 -0.1678650181E+04 0.1899658198E+02 + 29 0.1661988053E+03 -0.1678484363E+04 0.1899940544E+02 + 29 0.1662236475E+03 -0.1678865241E+04 0.1899621188E+02 + 29 0.1662072900E+03 -0.1678698734E+04 0.1899968841E+02 + 29 0.1661991045E+03 -0.1678521275E+04 0.1899981616E+02 + 29 0.1661769809E+03 -0.1679041633E+04 0.1899339607E+02 + 29 0.1662574790E+03 -0.1678150879E+04 0.1900430213E+02 + 29 0.1662124167E+03 -0.1678311100E+04 0.1899958477E+02 + 29 0.1662665418E+03 -0.1678589053E+04 0.1899888257E+02 + 29 0.1662765496E+03 -0.1678031621E+04 0.1900649913E+02 + 29 0.1661694465E+03 -0.1678588525E+04 0.1899675300E+02 + 29 0.1662529648E+03 -0.1678277169E+04 0.1900140486E+02 + 29 0.1661710136E+03 -0.1678417120E+04 0.1900136585E+02 + 29 0.1661612429E+03 -0.1678527414E+04 0.1900114160E+02 + 29 0.1662805434E+03 -0.1678169452E+04 0.1900642872E+02 + 29 0.1662197928E+03 -0.1678520844E+04 0.1899710269E+02 + 29 0.1661680085E+03 -0.1678661804E+04 0.1899704535E+02 + 29 0.1662609420E+03 -0.1678576731E+04 0.1899806616E+02 + 29 0.1662535545E+03 -0.1678510078E+04 0.1900109348E+02 + 29 0.1661900435E+03 -0.1678522887E+04 0.1899668746E+02 + 29 0.1662038260E+03 -0.1678478031E+04 0.1900036997E+02 + 29 0.1661912642E+03 -0.1678470335E+04 0.1900278352E+02 + 29 0.1661844775E+03 -0.1678557478E+04 0.1899833448E+02 + 29 0.1661927280E+03 -0.1678481539E+04 0.1899842021E+02 + 29 0.1662364670E+03 -0.1678345013E+04 0.1900175104E+02 + 29 0.1661919570E+03 -0.1678684066E+04 0.1899794586E+02 + 29 0.1662106674E+03 -0.1678463694E+04 0.1900050115E+02 + 29 0.1662018056E+03 -0.1678384805E+04 0.1900153028E+02 + 29 0.1661515460E+03 -0.1678887413E+04 0.1899540679E+02 + 29 0.1662254949E+03 -0.1678084621E+04 0.1900322892E+02 + 29 0.1662311863E+03 -0.1678422214E+04 0.1899951670E+02 + 29 0.1663029505E+03 -0.1678329760E+04 0.1899994914E+02 + 29 0.1662808161E+03 -0.1678099311E+04 0.1900353612E+02 + 29 0.1662604022E+03 -0.1678293909E+04 0.1899972742E+02 + 29 0.1662145640E+03 -0.1678320855E+04 0.1900090015E+02 + 29 0.1661788588E+03 -0.1678397939E+04 0.1900034804E+02 + 29 0.1662445185E+03 -0.1678105214E+04 0.1900292219E+02 + 29 0.1662192484E+03 -0.1678271521E+04 0.1900092390E+02 + 29 0.1661675794E+03 -0.1678468799E+04 0.1899950434E+02 + 29 0.1662180989E+03 -0.1678621208E+04 0.1899853502E+02 + 29 0.1661794424E+03 -0.1678342062E+04 0.1900230254E+02 + 29 0.1662068396E+03 -0.1678415061E+04 0.1899948358E+02 + 29 0.1661963247E+03 -0.1678631523E+04 0.1899677513E+02 + 29 0.1662210035E+03 -0.1678207092E+04 0.1900505204E+02 + 29 0.1662021061E+03 -0.1678687252E+04 0.1899697075E+02 + 29 0.1662348522E+03 -0.1678327910E+04 0.1900046383E+02 + 29 0.1662092190E+03 -0.1678511482E+04 0.1899765610E+02 + 29 0.1662321671E+03 -0.1678008363E+04 0.1900536481E+02 + 29 0.1662063517E+03 -0.1678328708E+04 0.1899965737E+02 + 29 0.1661885279E+03 -0.1678438091E+04 0.1899941961E+02 + 29 0.1662197430E+03 -0.1678105304E+04 0.1900403718E+02 + 29 0.1662302474E+03 -0.1678615658E+04 0.1899829122E+02 + 29 0.1661719005E+03 -0.1678448290E+04 0.1899906607E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7200000000E+02, Etot,Ep,Ek (eV) = -0.3576770946E+06 -0.3576787260E+06 0.1631379610E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7200000000E+02 0.17529E+03 0.30000E+03 0.26943E+03 0.10000E+03 0.19399E+05 + TOTAL MOMENTUM + 0.11058E+01 -0.10217E+01 0.46310E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9051000025E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725698E+03 -0.150705E+01 0.202500E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.150706E+01 0.725793E+03 -0.296160E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.202473E+00 -0.296185E+00 0.726972E+03 + Pressure Internal(Hartree/bohr^3) + -0.4623344846E-02 0.9601279140E-05 -0.1290018721E-05 + 0.9601279140E-05 -0.4623950032E-02 0.1886881833E-05 + -0.1290018721E-05 0.1886881833E-05 -0.4631461744E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999106618249634 0.998432724379954 0.996943874976429 1 1 1 + 29 0.156439276672967 0.169851631773484 0.986030727991743 1 1 1 + 29 0.159165236139329 0.987681954359008 0.243256483129932 1 1 1 + 29 0.006310787131818 0.167689225407581 0.261005221901325 1 1 1 + 29 0.979006265848967 0.999085775678412 0.481185096479078 1 1 1 + 29 0.164960520531517 0.154704373155460 0.503717217115105 1 1 1 + 29 0.175110241541847 0.992139971894963 0.740100858470954 1 1 1 + 29 0.001236276534139 0.159952219582755 0.734046590822870 1 1 1 + 29 0.995265040967693 0.317186374643315 0.017678220662749 1 1 1 + 29 0.151720636447445 0.484562039620019 0.020539260714490 1 1 1 + 29 0.168318628016700 0.335540946598439 0.284626125572466 1 1 1 + 29 0.006024406269405 0.510437861703275 0.264779698016238 1 1 1 + 29 0.999717956144228 0.332889000119308 0.503605137366252 1 1 1 + 29 0.163926398101721 0.500590795330641 0.529510615881840 1 1 1 + 29 0.186582553744610 0.330426619573412 0.739764204379494 1 1 1 + 29 0.991707729303333 0.489999511565028 0.764318068545316 1 1 1 + 29 0.994043556015596 0.678743333253614 0.997131598953609 1 1 1 + 29 0.163588943109450 0.828884096448023 0.996094310623391 1 1 1 + 29 0.174650943781210 0.668139458867064 0.276545056651156 1 1 1 + 29 0.998920294971340 0.824023127276276 0.265188221910536 1 1 1 + 29 0.998385412524658 0.660013377602194 0.522127730247790 1 1 1 + 29 0.181184717735180 0.829169352858715 0.508474324194082 1 1 1 + 29 0.156857513773558 0.653482208839374 0.771508232282083 1 1 1 + 29 0.000049825896049 0.849104569131769 0.728776543373304 1 1 1 + 29 0.334562104025806 0.010992559101091 0.015875994941878 1 1 1 + 29 0.505809046562514 0.159793594519577 0.972931084511041 1 1 1 + 29 0.505406357533387 0.002089485926935 0.241413302108584 1 1 1 + 29 0.326400217066694 0.163804018963577 0.271036132360617 1 1 1 + 29 0.344919162997592 0.008664980034275 0.494446910654339 1 1 1 + 29 0.511143404184337 0.176085777258985 0.495757439334109 1 1 1 + 29 0.514192903548085 0.996747974661992 0.721912353916615 1 1 1 + 29 0.343470221302969 0.158145396663228 0.742782426168623 1 1 1 + 29 0.327818073331573 0.316374541982727 0.018898580711499 1 1 1 + 29 0.501063830146873 0.495445794217552 0.016454347725912 1 1 1 + 29 0.505114708512964 0.327808208379742 0.226113169139222 1 1 1 + 29 0.331345080886262 0.502148507185561 0.258005073283678 1 1 1 + 29 0.347213262980534 0.335701228848902 0.501162945433441 1 1 1 + 29 0.495255618939597 0.493031246674485 0.506854156161581 1 1 1 + 29 0.502016357603623 0.337290171708163 0.774916943438918 1 1 1 + 29 0.333126853512406 0.495079258517448 0.796489370440565 1 1 1 + 29 0.337122522862742 0.675502332050828 0.029248049094349 1 1 1 + 29 0.507268101123605 0.829595528297685 0.016645510605606 1 1 1 + 29 0.497942209647482 0.667066928508132 0.274014118734665 1 1 1 + 29 0.334082208610072 0.842627750981709 0.262160087397295 1 1 1 + 29 0.337736267875566 0.654522178799419 0.534285327888977 1 1 1 + 29 0.501478152406013 0.834229068512272 0.501746199796863 1 1 1 + 29 0.496822053070127 0.660708893154366 0.773865039361414 1 1 1 + 29 0.348179239629198 0.834380509589852 0.768528926919412 1 1 1 + 29 0.662271402171038 0.001937962576066 0.981020036283641 1 1 1 + 29 0.838150985254672 0.157286866413151 0.998962147238879 1 1 1 + 29 0.819524692655524 0.008675819373701 0.235113928001489 1 1 1 + 29 0.654267404233724 0.164879470693515 0.238147935736748 1 1 1 + 29 0.676566171171004 0.007775920546362 0.489776424726225 1 1 1 + 29 0.824614150590366 0.176715005182686 0.502454635281959 1 1 1 + 29 0.823796897287833 0.993869903643247 0.741457211547976 1 1 1 + 29 0.678232334789518 0.180016845637222 0.752284607051602 1 1 1 + 29 0.679737242590530 0.334960807134011 0.995443330900461 1 1 1 + 29 0.847128758998524 0.499404240692440 0.022530571582041 1 1 1 + 29 0.819586713507630 0.323174141334980 0.255905610258578 1 1 1 + 29 0.661205695018642 0.506503172923366 0.239760253065985 1 1 1 + 29 0.663394141607284 0.346967540868916 0.511754998229140 1 1 1 + 29 0.835809906586814 0.495539888555697 0.477716576299372 1 1 1 + 29 0.834530373354842 0.339917829007702 0.756743506796882 1 1 1 + 29 0.669720520785858 0.510924028365872 0.743413733593435 1 1 1 + 29 0.673759590498871 0.665125556304585 0.992125934389968 1 1 1 + 29 0.829927571240923 0.843482044588943 0.014898176349768 1 1 1 + 29 0.828340325859364 0.672401780607972 0.240688416162461 1 1 1 + 29 0.665662029279822 0.837157538268316 0.266059686012628 1 1 1 + 29 0.671676274181420 0.661373775542309 0.495756657573224 1 1 1 + 29 0.832393093638240 0.822483142144296 0.497681321182024 1 1 1 + 29 0.834315438625193 0.673106166068636 0.763730763122149 1 1 1 + 29 0.663747013557900 0.828864783971380 0.752296987669461 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000893381750366 -0.001567275620046 -0.003056125023571 1 1 1 + 29 0.156439276672967 0.169851631773484 -0.013969272008257 1 1 1 + 29 0.159165236139329 -0.012318045640992 0.243256483129932 1 1 1 + 29 0.006310787131816 0.167689225407581 0.261005221901325 1 1 1 + 29 -0.020993734151035 -0.000914224321588 0.481185096479077 1 1 1 + 29 0.164960520531517 0.154704373155460 0.503717217115104 1 1 1 + 29 0.175110241541847 -0.007860028105037 0.740100858470955 1 1 1 + 29 0.001236276534139 0.159952219582755 0.734046590822871 1 1 1 + 29 -0.004734959032307 0.317186374643315 0.017678220662750 1 1 1 + 29 0.151720636447446 0.484562039620019 0.020539260714489 1 1 1 + 29 0.168318628016700 0.335540946598440 0.284626125572466 1 1 1 + 29 0.006024406269405 0.510437861703276 0.264779698016237 1 1 1 + 29 -0.000282043855772 0.332889000119308 0.503605137366251 1 1 1 + 29 0.163926398101721 0.500590795330642 0.529510615881841 1 1 1 + 29 0.186582553744611 0.330426619573413 0.739764204379495 1 1 1 + 29 -0.008292270696667 0.489999511565027 0.764318068545316 1 1 1 + 29 -0.005956443984403 0.678743333253613 -0.002868401046390 1 1 1 + 29 0.163588943109451 0.828884096448023 -0.003905689376609 1 1 1 + 29 0.174650943781209 0.668139458867064 0.276545056651156 1 1 1 + 29 -0.001079705028661 0.824023127276276 0.265188221910535 1 1 1 + 29 -0.001614587475342 0.660013377602196 0.522127730247790 1 1 1 + 29 0.181184717735181 0.829169352858715 0.508474324194081 1 1 1 + 29 0.156857513773557 0.653482208839373 0.771508232282083 1 1 1 + 29 0.000049825896048 0.849104569131769 0.728776543373304 1 1 1 + 29 0.334562104025805 0.010992559101090 0.015875994941878 1 1 1 + 29 0.505809046562514 0.159793594519576 -0.027068915488958 1 1 1 + 29 0.505406357533387 0.002089485926934 0.241413302108585 1 1 1 + 29 0.326400217066694 0.163804018963577 0.271036132360618 1 1 1 + 29 0.344919162997592 0.008664980034276 0.494446910654339 1 1 1 + 29 0.511143404184336 0.176085777258984 0.495757439334110 1 1 1 + 29 0.514192903548086 -0.003252025338008 0.721912353916615 1 1 1 + 29 0.343470221302968 0.158145396663229 0.742782426168623 1 1 1 + 29 0.327818073331573 0.316374541982727 0.018898580711498 1 1 1 + 29 0.501063830146874 0.495445794217552 0.016454347725912 1 1 1 + 29 0.505114708512965 0.327808208379742 0.226113169139222 1 1 1 + 29 0.331345080886262 0.502148507185561 0.258005073283677 1 1 1 + 29 0.347213262980534 0.335701228848901 0.501162945433441 1 1 1 + 29 0.495255618939598 0.493031246674485 0.506854156161581 1 1 1 + 29 0.502016357603623 0.337290171708163 0.774916943438917 1 1 1 + 29 0.333126853512406 0.495079258517447 0.796489370440564 1 1 1 + 29 0.337122522862742 0.675502332050828 0.029248049094349 1 1 1 + 29 0.507268101123605 0.829595528297684 0.016645510605606 1 1 1 + 29 0.497942209647482 0.667066928508132 0.274014118734665 1 1 1 + 29 0.334082208610071 0.842627750981708 0.262160087397295 1 1 1 + 29 0.337736267875566 0.654522178799417 0.534285327888977 1 1 1 + 29 0.501478152406013 0.834229068512272 0.501746199796863 1 1 1 + 29 0.496822053070127 0.660708893154367 0.773865039361413 1 1 1 + 29 0.348179239629198 0.834380509589852 0.768528926919412 1 1 1 + 29 0.662271402171037 0.001937962576066 -0.018979963716358 1 1 1 + 29 0.838150985254672 0.157286866413151 -0.001037852761122 1 1 1 + 29 0.819524692655525 0.008675819373701 0.235113928001489 1 1 1 + 29 0.654267404233724 0.164879470693515 0.238147935736748 1 1 1 + 29 0.676566171171005 0.007775920546363 0.489776424726225 1 1 1 + 29 0.824614150590367 0.176715005182686 0.502454635281959 1 1 1 + 29 0.823796897287832 -0.006130096356752 0.741457211547977 1 1 1 + 29 0.678232334789519 0.180016845637223 0.752284607051601 1 1 1 + 29 0.679737242590530 0.334960807134012 -0.004556669099539 1 1 1 + 29 0.847128758998525 0.499404240692440 0.022530571582041 1 1 1 + 29 0.819586713507631 0.323174141334981 0.255905610258578 1 1 1 + 29 0.661205695018641 0.506503172923365 0.239760253065986 1 1 1 + 29 0.663394141607285 0.346967540868916 0.511754998229141 1 1 1 + 29 0.835809906586814 0.495539888555697 0.477716576299373 1 1 1 + 29 0.834530373354842 0.339917829007703 0.756743506796884 1 1 1 + 29 0.669720520785858 0.510924028365872 0.743413733593435 1 1 1 + 29 0.673759590498871 0.665125556304585 -0.007874065610031 1 1 1 + 29 0.829927571240923 0.843482044588942 0.014898176349768 1 1 1 + 29 0.828340325859364 0.672401780607972 0.240688416162460 1 1 1 + 29 0.665662029279821 0.837157538268316 0.266059686012628 1 1 1 + 29 0.671676274181421 0.661373775542310 0.495756657573224 1 1 1 + 29 0.832393093638240 0.822483142144296 0.497681321182024 1 1 1 + 29 0.834315438625193 0.673106166068635 0.763730763122149 1 1 1 + 29 0.663747013557899 0.828864783971379 0.752296987669461 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.123201308150175 0.095717260783334 -0.011107677407915 + 29 -0.633257514122603 0.682516301161339 -0.354958656170096 + 29 -0.150096176152688 -0.648987560745649 -0.495392405203124 + 29 0.477072970399281 0.318444619507402 0.222393475790428 + 29 -0.629884724804993 -0.228756187345439 -0.202685798626654 + 29 -0.037260871192258 -0.166122022265506 -0.108711156571278 + 29 0.016129449883499 -0.420657021789439 -0.618103546621512 + 29 0.428215776102177 -0.056116750799086 -0.428850384141437 + 29 0.055955746868523 -0.871777484576974 0.412968446883515 + 29 -0.645280677908002 -0.377806735535015 0.440281396412010 + 29 -0.045510362113391 0.096188869763554 0.697124269345720 + 29 0.032171699054139 0.321111333444384 0.069444052169838 + 29 0.113292067678116 -0.023790866214968 -0.185611210882849 + 29 -0.405571054623486 0.080900776773890 0.617327533080660 + 29 0.987752795276824 0.397542690467510 -0.423685811313776 + 29 -0.438451016979524 -0.338149633735286 0.136736274652271 + 29 -0.227567501327764 0.433952214448377 -0.339886528869259 + 29 -0.245734699776165 -0.270353824552382 -0.114915254841297 + 29 0.263839877285732 0.073974583150042 0.451612562726539 + 29 -0.264240870014291 -0.138853920664237 0.304506838332031 + 29 -0.067088578695693 -0.392443352657045 0.267321671461187 + 29 0.374793186150779 -0.098401573554927 -0.370066868953309 + 29 -0.688750316447652 -0.561673862197218 -0.003064456382176 + 29 -0.097559931669200 0.876511006618011 -0.727840518243640 + 29 0.279565577440476 0.527760983371757 0.594855858206449 + 29 0.197755600857448 -0.220007837512593 -0.801170210253838 + 29 0.245608124822196 -0.051070719908409 -0.446414554725369 + 29 -0.348172031659976 -0.244579581529447 0.717825940654528 + 29 0.358311382427819 0.835572173174754 -0.279581381177350 + 29 0.169254292920270 0.159178816912187 -0.337319709098552 + 29 0.376534895815778 -0.521577536272901 -0.796535167955806 + 29 0.403121101392958 -0.392291272946542 -0.134532123072761 + 29 0.009338650529133 -0.434553878239382 0.285493366887510 + 29 0.041741317570267 -0.658332229866673 0.260870035594090 + 29 0.234518954874477 -0.069339764141193 -0.895227060888433 + 29 0.014039308052688 0.355670707435084 0.060736475094617 + 29 0.351985163078254 0.243972829086445 -0.157649153126906 + 29 -0.489745096983300 -0.529365078098328 -0.073830244694706 + 29 0.096338728470665 -0.028959666116483 0.746718632208690 + 29 0.184267548749184 -0.383526340066897 0.598000160548946 + 29 0.327898889139199 0.493604294390187 0.621476799502322 + 29 0.129456590461975 -0.194780935595147 0.183769380247819 + 29 0.044787812116296 -0.020543037987138 0.485376381118813 + 29 -0.266528053530093 0.386563160517635 0.415539433153129 + 29 0.314369862074829 -0.453686337899837 0.306285553343631 + 29 0.036297099194599 0.362875265032309 -0.025570951611924 + 29 -0.299858918513062 -0.112906061917081 0.418167112593500 + 29 0.573310777822048 -0.134246215234391 0.216117505309489 + 29 -0.152514187181008 0.209725001457596 -0.432315697287812 + 29 0.216108895512885 -0.510572726832636 0.329639318430889 + 29 -0.795694081869985 0.185776379012268 -0.557599356697263 + 29 -0.850062157552448 -0.248199551773727 0.151635191363006 + 29 0.529018557772813 0.335569397371222 -0.304459282849965 + 29 -0.462328247002111 0.297190214792910 0.165858169880083 + 29 -0.483134470945005 -0.395763680602077 -0.227504941680914 + 29 0.629934622357725 0.720373055861638 0.258850342738026 + 29 0.490673813039311 -0.308072356118575 -0.216282334424680 + 29 0.567865101115671 0.138033210974175 0.341964703877556 + 29 -0.662598705191150 -0.340238006303581 0.267780928763508 + 29 -0.455861157381799 0.527830201339730 -0.542601485139137 + 29 -0.000598892210754 0.391297934563790 0.402525823552217 + 29 0.234665723140610 -0.336592338759739 -0.772295450798132 + 29 -0.209861014705716 0.202891185782197 0.233629818672826 + 29 -0.123027353481384 0.641530889464465 -0.548976303373198 + 29 0.425177509143791 -0.095841497807678 -0.666066219310484 + 29 0.009371380779649 0.356562438942631 0.657919028245871 + 29 -0.272438652782882 0.397189494477027 -0.442021338347079 + 29 0.003327143344458 0.308536035731707 0.584445026650649 + 29 0.358405950570635 -0.169181285675809 -0.389176457589245 + 29 0.267979489857141 -0.461534734925477 -0.230181906659437 + 29 -0.219122612537044 0.242638124221380 0.428526891330032 + 29 -0.111945301004638 0.204878049653758 0.300360211223998 + Velocity (bohr/fs) + 29 0.002148809792226 -0.000580022583661 -0.003524734877250 + 29 0.002011431342164 -0.007921511230762 0.000604251791095 + 29 0.001381087009963 0.001407598477764 0.001141169691215 + 29 -0.004100644295769 0.000552820253353 -0.001383369468815 + 29 -0.001897531239235 0.000900543144108 -0.000192620364350 + 29 0.002145499624964 -0.002218977930912 0.003973924667719 + 29 0.000972621541315 0.001193836031380 0.004895847533693 + 29 -0.004944064438937 -0.003649503482912 0.001933992021055 + 29 -0.002121306562493 0.002213909892102 0.001616189386536 + 29 0.002310025439128 -0.000606460699713 -0.001180337821814 + 29 -0.002930111602160 0.000418552150859 0.001197877752167 + 29 0.000433745942992 -0.000591841126574 0.002751084869665 + 29 -0.001847731352748 -0.001120429973023 -0.001116087050140 + 29 0.003878334730685 0.002051825441182 0.001301823323535 + 29 -0.001930592995858 -0.005524314483775 0.002226355067222 + 29 0.003253527698373 0.002206415295194 0.003220772343299 + 29 -0.000726859522799 -0.001288977638224 0.003722348075277 + 29 0.002636111943148 0.002816261088488 0.000729780426341 + 29 -0.000179380739619 0.000635825546727 0.001003015429043 + 29 0.004342263756607 -0.002547596261060 -0.000295058357037 + 29 0.001116939282201 0.001211690607111 0.002728088567014 + 29 -0.000342470437568 -0.001950555267517 0.006860279987063 + 29 0.004956309431166 -0.000565215579737 0.003295918468586 + 29 0.002283113162542 -0.001875040782096 0.002665900401350 + 29 -0.003664821225940 -0.002874333048713 -0.001070011720998 + 29 -0.002243908189950 0.001780696271307 0.001926290496375 + 29 -0.002859785475438 0.005387472822119 0.004197412018753 + 29 0.003022683135470 -0.001265951672802 -0.001596998828981 + 29 0.001369051376664 -0.002187960553032 -0.000173233891806 + 29 -0.000637513205592 0.001020475780835 0.003605063169728 + 29 0.000368933236088 0.005565847962238 0.000849772067314 + 29 0.000370362923195 0.002791045703631 -0.002823631623458 + 29 0.000498243909813 -0.000025761047547 -0.000150537270585 + 29 -0.000957494328237 0.005237521416882 -0.000148917700403 + 29 -0.001599099178750 -0.001960362201527 0.003806144889605 + 29 -0.000655301518976 -0.002365514422006 -0.000996064649177 + 29 0.001832198327063 -0.004788906080369 0.003917226608066 + 29 0.004536079878070 0.005356778260552 -0.000270261092780 + 29 -0.002363261004576 -0.000928253745810 0.001312333831096 + 29 -0.004244894181500 0.001877973027132 0.007042401234077 + 29 -0.004348684619993 -0.002512470007490 0.000678765605851 + 29 0.000579631786688 -0.000652874350116 -0.000474762024825 + 29 0.001686279494428 -0.000253506035229 0.002550177592446 + 29 0.001503221995335 -0.000355444640413 -0.003806406221809 + 29 -0.003408328612471 0.000950262267933 0.005995061924585 + 29 0.003013226019196 -0.005388697307127 0.002424801745732 + 29 0.004547455925345 0.000986706162119 0.001442662306732 + 29 -0.001457698697278 0.000975352950110 0.003044726842100 + 29 0.002479917161885 -0.001456510865672 0.001181102560589 + 29 0.000986187315969 0.000666983508871 -0.005745532312166 + 29 0.001387285627597 0.000792256533972 0.003850921738495 + 29 0.004937183796298 0.000789758369728 -0.004033046896877 + 29 -0.001599129984940 -0.001056952118093 0.000775469416442 + 29 0.000513645013074 0.002925061076938 -0.000683783278553 + 29 0.003734549080117 0.004308523627089 0.000823923936702 + 29 0.000758334396021 -0.003118011396318 -0.005139546088347 + 29 -0.000366928684964 0.006298419997794 -0.000279456950667 + 29 -0.001879531184752 -0.000507839588744 0.002808905919438 + 29 0.002620419706612 0.000520208542006 0.002580781173790 + 29 0.004335431705537 -0.002909310382707 0.003720536236285 + 29 0.002317936588875 0.000738923185820 -0.003733817910683 + 29 -0.002866917871588 0.000495295498619 0.000226363186377 + 29 -0.000696203299749 -0.002142826154906 -0.000852362942009 + 29 0.003488466205346 -0.002415706315152 0.005756159584850 + 29 -0.003758984218926 0.000373789162880 0.005558690645503 + 29 -0.002837702718698 0.001556240909807 -0.003885292788612 + 29 0.000440781021477 -0.004353809817040 0.000896106431019 + 29 0.002909305318410 -0.004051916916574 -0.001415355163568 + 29 -0.004116591239720 0.002012268248154 0.002370705967675 + 29 -0.006652886561396 0.002223249752720 0.001584872035940 + 29 0.003747416815525 -0.000623835134709 -0.002130578823291 + 29 -0.001302755106370 -0.007677046991024 -0.005366873806926 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459066E+06 + 29 0.1661710103E+03 -0.1678712778E+04 0.1899782868E+02 + 29 0.1662141812E+03 -0.1678772848E+04 0.1899866785E+02 + 29 0.1661776849E+03 -0.1678633055E+04 0.1899936767E+02 + 29 0.1661910801E+03 -0.1678373343E+04 0.1900237420E+02 + 29 0.1662151959E+03 -0.1678498693E+04 0.1900083675E+02 + 29 0.1662240307E+03 -0.1678241937E+04 0.1900334808E+02 + 29 0.1661790138E+03 -0.1678572271E+04 0.1900270473E+02 + 29 0.1661775477E+03 -0.1678940906E+04 0.1899357466E+02 + 29 0.1662508738E+03 -0.1678614861E+04 0.1899929647E+02 + 29 0.1661887267E+03 -0.1679009162E+04 0.1899522046E+02 + 29 0.1661953215E+03 -0.1678386079E+04 0.1900202970E+02 + 29 0.1662519668E+03 -0.1678520469E+04 0.1900090663E+02 + 29 0.1661701964E+03 -0.1678410169E+04 0.1900042749E+02 + 29 0.1662497355E+03 -0.1678257065E+04 0.1900292816E+02 + 29 0.1662373170E+03 -0.1678805323E+04 0.1899699373E+02 + 29 0.1662116082E+03 -0.1678399685E+04 0.1900181700E+02 + 29 0.1662345455E+03 -0.1678514185E+04 0.1900070587E+02 + 29 0.1661418162E+03 -0.1678600188E+04 0.1900229647E+02 + 29 0.1661941132E+03 -0.1678704607E+04 0.1899728323E+02 + 29 0.1661989471E+03 -0.1678663204E+04 0.1899655156E+02 + 29 0.1661981775E+03 -0.1678481867E+04 0.1899936674E+02 + 29 0.1662218047E+03 -0.1678863474E+04 0.1899616769E+02 + 29 0.1662077430E+03 -0.1678690883E+04 0.1899986975E+02 + 29 0.1661983699E+03 -0.1678535616E+04 0.1899989688E+02 + 29 0.1661772285E+03 -0.1679030850E+04 0.1899348018E+02 + 29 0.1662555123E+03 -0.1678150098E+04 0.1900420316E+02 + 29 0.1662089422E+03 -0.1678297334E+04 0.1899929671E+02 + 29 0.1662656121E+03 -0.1678598362E+04 0.1899897789E+02 + 29 0.1662756714E+03 -0.1678029509E+04 0.1900643839E+02 + 29 0.1661705274E+03 -0.1678579313E+04 0.1899685886E+02 + 29 0.1662501623E+03 -0.1678279794E+04 0.1900133897E+02 + 29 0.1661735057E+03 -0.1678422288E+04 0.1900156070E+02 + 29 0.1661616391E+03 -0.1678523151E+04 0.1900117396E+02 + 29 0.1662774114E+03 -0.1678157981E+04 0.1900626955E+02 + 29 0.1662171224E+03 -0.1678523322E+04 0.1899706595E+02 + 29 0.1661668542E+03 -0.1678670003E+04 0.1899702816E+02 + 29 0.1662583207E+03 -0.1678587280E+04 0.1899810764E+02 + 29 0.1662493379E+03 -0.1678514096E+04 0.1900093764E+02 + 29 0.1661890103E+03 -0.1678516409E+04 0.1899656614E+02 + 29 0.1662049099E+03 -0.1678473430E+04 0.1900047203E+02 + 29 0.1661911051E+03 -0.1678471949E+04 0.1900285888E+02 + 29 0.1661833192E+03 -0.1678564348E+04 0.1899827386E+02 + 29 0.1661928189E+03 -0.1678477830E+04 0.1899842655E+02 + 29 0.1662341168E+03 -0.1678342238E+04 0.1900165339E+02 + 29 0.1661921217E+03 -0.1678702242E+04 0.1899813926E+02 + 29 0.1662091654E+03 -0.1678460736E+04 0.1900040222E+02 + 29 0.1662018600E+03 -0.1678361716E+04 0.1900141891E+02 + 29 0.1661513965E+03 -0.1678895351E+04 0.1899550996E+02 + 29 0.1662220861E+03 -0.1678075076E+04 0.1900306791E+02 + 29 0.1662300472E+03 -0.1678410615E+04 0.1899945560E+02 + 29 0.1663005470E+03 -0.1678321221E+04 0.1899985652E+02 + 29 0.1662779780E+03 -0.1678092847E+04 0.1900335343E+02 + 29 0.1662592611E+03 -0.1678305776E+04 0.1899973720E+02 + 29 0.1662183265E+03 -0.1678326455E+04 0.1900108592E+02 + 29 0.1661788000E+03 -0.1678392217E+04 0.1900037088E+02 + 29 0.1662430698E+03 -0.1678117804E+04 0.1900296417E+02 + 29 0.1662161758E+03 -0.1678271222E+04 0.1900081287E+02 + 29 0.1661687606E+03 -0.1678458340E+04 0.1899951230E+02 + 29 0.1662201102E+03 -0.1678607245E+04 0.1899858220E+02 + 29 0.1661793670E+03 -0.1678326357E+04 0.1900229108E+02 + 29 0.1662071166E+03 -0.1678422455E+04 0.1899957085E+02 + 29 0.1661972363E+03 -0.1678634756E+04 0.1899681670E+02 + 29 0.1662200754E+03 -0.1678200082E+04 0.1900498657E+02 + 29 0.1662000145E+03 -0.1678685445E+04 0.1899690774E+02 + 29 0.1662333616E+03 -0.1678324203E+04 0.1900041702E+02 + 29 0.1662073308E+03 -0.1678534172E+04 0.1899771713E+02 + 29 0.1662312101E+03 -0.1678008369E+04 0.1900531676E+02 + 29 0.1662056889E+03 -0.1678313852E+04 0.1899955696E+02 + 29 0.1661896013E+03 -0.1678430503E+04 0.1899958488E+02 + 29 0.1662171974E+03 -0.1678102712E+04 0.1900393092E+02 + 29 0.1662280956E+03 -0.1678603728E+04 0.1899815538E+02 + 29 0.1661704201E+03 -0.1678433985E+04 0.1899898827E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7300000000E+02, Etot,Ep,Ek (eV) = -0.3576767632E+06 -0.3576787978E+06 0.2034509134E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7300000000E+02 0.21861E+03 0.30000E+03 0.26874E+03 0.10000E+03 0.19618E+05 + TOTAL MOMENTUM + 0.12111E+01 -0.11183E+01 0.50700E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9385717205E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725891E+03 -0.144908E+01 0.171886E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.144905E+01 0.725944E+03 -0.321178E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.171864E+00 -0.321196E+00 0.727238E+03 + Pressure Internal(Hartree/bohr^3) + -0.4624574385E-02 0.9231844175E-05 -0.1094999888E-05 + 0.9231844175E-05 -0.4624914608E-02 0.2046249109E-05 + -0.1094999888E-05 0.2046249109E-05 -0.4633153525E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999216884950992 0.998402523886390 0.996674800803998 1 1 1 + 29 0.156546113154380 0.169443541816197 0.986080596586528 1 1 1 + 29 0.159236602501197 0.987758156866244 0.243348829207551 1 1 1 + 29 0.006098670685877 0.167715146682816 0.260897240206904 1 1 1 + 29 0.978914055564136 0.999133225037637 0.481172510297472 1 1 1 + 29 0.165070018132903 0.154592555705864 0.504021852720287 1 1 1 + 29 0.175159649446345 0.992203695169760 0.740481242613869 1 1 1 + 29 0.000981559125113 0.159766798789610 0.734198788719142 1 1 1 + 29 0.995156644503483 0.317305187047513 0.017797323249089 1 1 1 + 29 0.151842759742161 0.484533802094909 0.020444500978898 1 1 1 + 29 0.168169760641633 0.335561584824617 0.284710302332758 1 1 1 + 29 0.006046265442397 0.510405484387198 0.264989075593779 1 1 1 + 29 0.999623087973033 0.332832120149346 0.503521845324380 1 1 1 + 29 0.164126696083318 0.500694697819432 0.529603567606820 1 1 1 + 29 0.186477355849593 0.330142573323729 0.739938676453118 1 1 1 + 29 0.991876445265844 0.490114213316450 0.764562611663435 1 1 1 + 29 0.994008138541239 0.678674672974926 0.997419444413488 1 1 1 + 29 0.163724876877272 0.829029374476316 0.996151249888260 1 1 1 + 29 0.174639966934621 0.668171314714061 0.276616924917699 1 1 1 + 29 0.999143226069722 0.823894387808261 0.265162495844413 1 1 1 + 29 0.998442749846243 0.660077812774060 0.522333277358538 1 1 1 + 29 0.181164661887008 0.829070728796602 0.509002135749261 1 1 1 + 29 0.157114675284250 0.653457356182357 0.771759979872117 1 1 1 + 29 0.000166751411752 0.849002977028195 0.728987772563043 1 1 1 + 29 0.334373557539575 0.010842525564797 0.015788040734279 1 1 1 + 29 0.505693416969801 0.159885795372822 0.973086596964536 1 1 1 + 29 0.505259036405641 0.002364143744407 0.241738545741620 1 1 1 + 29 0.326556548792140 0.163741272720504 0.270906642161321 1 1 1 + 29 0.344986363744759 0.008547741837781 0.494436611090117 1 1 1 + 29 0.511109762692373 0.176136621992455 0.496036300620078 1 1 1 + 29 0.514209056349421 0.997035002344798 0.721985602055508 1 1 1 + 29 0.343486261107982 0.158290242977239 0.742568190326853 1 1 1 + 29 0.327843375952241 0.316376267095027 0.018884091294809 1 1 1 + 29 0.501014788028826 0.495717060953026 0.016440240105924 1 1 1 + 29 0.505031652194033 0.327708881913559 0.226413235518575 1 1 1 + 29 0.331311618374489 0.502025582528773 0.257928365307585 1 1 1 + 29 0.347304088869718 0.335455698779207 0.501463763880279 1 1 1 + 29 0.495489993960941 0.493307684081244 0.506834289720263 1 1 1 + 29 0.501895359927971 0.337243112430840 0.775009341565513 1 1 1 + 29 0.332909438810382 0.495177554866991 0.797020943448188 1 1 1 + 29 0.336898819997350 0.675370961311971 0.029293373240737 1 1 1 + 29 0.507296708172506 0.829563648630228 0.016607325829930 1 1 1 + 29 0.498027752879729 0.667054164911977 0.274203792754288 1 1 1 + 29 0.334160607066471 0.842606952307138 0.261865029249163 1 1 1 + 29 0.337560537386222 0.654573731431445 0.534739971447258 1 1 1 + 29 0.501631315900512 0.833952169415455 0.501931654488857 1 1 1 + 29 0.497055680346121 0.660759919890244 0.773970834866058 1 1 1 + 29 0.348101015130508 0.834431107409758 0.768759193021556 1 1 1 + 29 0.662398731908421 0.001862339345251 0.981114770925582 1 1 1 + 29 0.838199686369666 0.157324393555814 0.998519894822249 1 1 1 + 29 0.819600886148842 0.008714858551959 0.235413874985921 1 1 1 + 29 0.654524719241155 0.164921415365277 0.237838334917137 1 1 1 + 29 0.676481055277823 0.007719761263432 0.489838840186429 1 1 1 + 29 0.824643533428185 0.176861856637206 0.502400674910760 1 1 1 + 29 0.823990416507461 0.994092035977429 0.741522520918585 1 1 1 + 29 0.678266542994331 0.179853059318680 0.751889376963470 1 1 1 + 29 0.679715131670350 0.335283641410906 0.995424255367921 1 1 1 + 29 0.847029095130147 0.499377419655932 0.022741508440951 1 1 1 + 29 0.819724761417672 0.323203005167894 0.256099902413718 1 1 1 + 29 0.661429617336245 0.506351358047019 0.240050085054422 1 1 1 + 29 0.663512162565441 0.347002428387717 0.511465620197785 1 1 1 + 29 0.835662298783181 0.495567458474965 0.477741959448219 1 1 1 + 29 0.834496392993787 0.339807310076363 0.756675961283876 1 1 1 + 29 0.669898994318173 0.510796550577569 0.743859096772590 1 1 1 + 29 0.673565232185980 0.665145257377878 0.992557443858173 1 1 1 + 29 0.829783025304003 0.843558788234854 0.014594552811316 1 1 1 + 29 0.828364671881578 0.672177332582555 0.240761486852731 1 1 1 + 29 0.665810132094071 0.836949080516974 0.265945466407976 1 1 1 + 29 0.671464175065767 0.661477411602721 0.495941792261007 1 1 1 + 29 0.832052492019093 0.822599563248001 0.497804773644993 1 1 1 + 29 0.834507768047190 0.673072708173123 0.763563554914443 1 1 1 + 29 0.663681466615872 0.828472478613822 0.751883961022169 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000783115049009 -0.001597476113610 -0.003325199196002 1 1 1 + 29 0.156546113154380 0.169443541816198 -0.013919403413472 1 1 1 + 29 0.159236602501197 -0.012241843133756 0.243348829207552 1 1 1 + 29 0.006098670685876 0.167715146682817 0.260897240206905 1 1 1 + 29 -0.021085944435865 -0.000866774962363 0.481172510297472 1 1 1 + 29 0.165070018132903 0.154592555705863 0.504021852720287 1 1 1 + 29 0.175159649446345 -0.007796304830239 0.740481242613870 1 1 1 + 29 0.000981559125113 0.159766798789610 0.734198788719143 1 1 1 + 29 -0.004843355496517 0.317305187047513 0.017797323249090 1 1 1 + 29 0.151842759742161 0.484533802094909 0.020444500978897 1 1 1 + 29 0.168169760641633 0.335561584824617 0.284710302332759 1 1 1 + 29 0.006046265442397 0.510405484387199 0.264989075593779 1 1 1 + 29 -0.000376912026967 0.332832120149347 0.503521845324380 1 1 1 + 29 0.164126696083318 0.500694697819432 0.529603567606821 1 1 1 + 29 0.186477355849594 0.330142573323730 0.739938676453119 1 1 1 + 29 -0.008123554734156 0.490114213316450 0.764562611663435 1 1 1 + 29 -0.005991861458760 0.678674672974926 -0.002580555586511 1 1 1 + 29 0.163724876877273 0.829029374476316 -0.003848750111741 1 1 1 + 29 0.174639966934621 0.668171314714061 0.276616924917699 1 1 1 + 29 -0.000856773930279 0.823894387808261 0.265162495844412 1 1 1 + 29 -0.001557250153756 0.660077812774062 0.522333277358538 1 1 1 + 29 0.181164661887009 0.829070728796602 0.509002135749260 1 1 1 + 29 0.157114675284248 0.653457356182356 0.771759979872117 1 1 1 + 29 0.000166751411752 0.849002977028195 0.728987772563043 1 1 1 + 29 0.334373557539575 0.010842525564796 0.015788040734279 1 1 1 + 29 0.505693416969801 0.159885795372821 -0.026913403035463 1 1 1 + 29 0.505259036405642 0.002364143744406 0.241738545741620 1 1 1 + 29 0.326556548792140 0.163741272720504 0.270906642161321 1 1 1 + 29 0.344986363744759 0.008547741837782 0.494436611090116 1 1 1 + 29 0.511109762692372 0.176136621992454 0.496036300620079 1 1 1 + 29 0.514209056349422 -0.002964997655202 0.721985602055508 1 1 1 + 29 0.343486261107981 0.158290242977240 0.742568190326854 1 1 1 + 29 0.327843375952241 0.316376267095027 0.018884091294808 1 1 1 + 29 0.501014788028826 0.495717060953026 0.016440240105925 1 1 1 + 29 0.505031652194034 0.327708881913560 0.226413235518575 1 1 1 + 29 0.331311618374489 0.502025582528773 0.257928365307584 1 1 1 + 29 0.347304088869718 0.335455698779206 0.501463763880278 1 1 1 + 29 0.495489993960942 0.493307684081244 0.506834289720264 1 1 1 + 29 0.501895359927971 0.337243112430840 0.775009341565512 1 1 1 + 29 0.332909438810382 0.495177554866990 0.797020943448187 1 1 1 + 29 0.336898819997350 0.675370961311971 0.029293373240737 1 1 1 + 29 0.507296708172506 0.829563648630227 0.016607325829930 1 1 1 + 29 0.498027752879729 0.667054164911977 0.274203792754288 1 1 1 + 29 0.334160607066470 0.842606952307138 0.261865029249163 1 1 1 + 29 0.337560537386221 0.654573731431443 0.534739971447258 1 1 1 + 29 0.501631315900512 0.833952169415455 0.501931654488856 1 1 1 + 29 0.497055680346121 0.660759919890245 0.773970834866057 1 1 1 + 29 0.348101015130508 0.834431107409758 0.768759193021555 1 1 1 + 29 0.662398731908419 0.001862339345252 -0.018885229074418 1 1 1 + 29 0.838199686369666 0.157324393555814 -0.001480105177752 1 1 1 + 29 0.819600886148843 0.008714858551959 0.235413874985921 1 1 1 + 29 0.654524719241154 0.164921415365277 0.237838334917137 1 1 1 + 29 0.676481055277824 0.007719761263432 0.489838840186429 1 1 1 + 29 0.824643533428186 0.176861856637206 0.502400674910760 1 1 1 + 29 0.823990416507460 -0.005907964022570 0.741522520918585 1 1 1 + 29 0.678266542994332 0.179853059318681 0.751889376963468 1 1 1 + 29 0.679715131670350 0.335283641410906 -0.004575744632079 1 1 1 + 29 0.847029095130147 0.499377419655932 0.022741508440951 1 1 1 + 29 0.819724761417672 0.323203005167895 0.256099902413717 1 1 1 + 29 0.661429617336244 0.506351358047019 0.240050085054423 1 1 1 + 29 0.663512162565441 0.347002428387717 0.511465620197786 1 1 1 + 29 0.835662298783181 0.495567458474964 0.477741959448220 1 1 1 + 29 0.834496392993787 0.339807310076364 0.756675961283877 1 1 1 + 29 0.669898994318173 0.510796550577569 0.743859096772590 1 1 1 + 29 0.673565232185980 0.665145257377879 -0.007442556141826 1 1 1 + 29 0.829783025304003 0.843558788234853 0.014594552811316 1 1 1 + 29 0.828364671881579 0.672177332582555 0.240761486852731 1 1 1 + 29 0.665810132094070 0.836949080516974 0.265945466407976 1 1 1 + 29 0.671464175065768 0.661477411602721 0.495941792261007 1 1 1 + 29 0.832052492019093 0.822599563248000 0.497804773644993 1 1 1 + 29 0.834507768047190 0.673072708173123 0.763563554914443 1 1 1 + 29 0.663681466615871 0.828472478613821 0.751883961022168 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.108475414583390 0.100195591608176 -0.032664788991297 + 29 -0.618060298510987 0.648592825411019 -0.358147182031320 + 29 -0.139687290588519 -0.645171485087678 -0.502072779035615 + 29 0.455448369252522 0.326723721924990 0.215019573990068 + 29 -0.639654947216149 -0.213755204894187 -0.204492717462239 + 29 -0.021422028976565 -0.171652471907372 -0.082164492529551 + 29 0.016882218034348 -0.416928475327084 -0.600536904527976 + 29 0.402091415660953 -0.072243546204894 -0.415988889979234 + 29 0.033907289269899 -0.859279599158294 0.418110547515768 + 29 -0.629238534077647 -0.373715350594006 0.422197650568322 + 29 -0.063927165990476 0.107083172233405 0.693479969373362 + 29 0.027032024609215 0.317947961235976 0.074845785320188 + 29 0.102004354664874 -0.032750599987610 -0.202464608293471 + 29 -0.390988068399861 0.103168432168963 0.609982649180087 + 29 0.986482730492400 0.374393529668199 -0.417099511063573 + 29 -0.422016273457438 -0.322256586635595 0.144315579757286 + 29 -0.237071200513090 0.426966682448521 -0.326078100148986 + 29 -0.233553413191442 -0.256165074615012 -0.120901661437173 + 29 0.258522041457192 0.077297116170870 0.444684127588675 + 29 -0.236669189354429 -0.149124728160439 0.288398757257226 + 29 -0.066306360561770 -0.387032524047720 0.274576247664159 + 29 0.365559577035766 -0.106541601717329 -0.344243448251383 + 29 -0.668278716659568 -0.572384459358511 -0.006738642657863 + 29 -0.080541450000734 0.866131484964710 -0.712506235040708 + 29 0.260992881205172 0.518324279878970 0.594165816155308 + 29 0.183738572059898 -0.206393523065896 -0.798394363248483 + 29 0.222722828463657 -0.024026788250579 -0.423340661417395 + 29 -0.330501351993961 -0.250403119637662 0.707404648435798 + 29 0.364857135801967 0.836701453912430 -0.285492712380672 + 29 0.151691860894484 0.160962546839240 -0.313248808664459 + 29 0.370386908123198 -0.487005938044290 -0.797604839000651 + 29 0.401431122645499 -0.373896253512695 -0.153675983972381 + 29 0.018598208931513 -0.427610099919880 0.277873449589749 + 29 0.028627485156315 -0.632693822908196 0.238239454431852 + 29 0.224499419879925 -0.086121727438206 -0.875729627287604 + 29 0.008466479610245 0.352230667957756 0.040992689806553 + 29 0.356462709710374 0.210433803416743 -0.137691113021585 + 29 -0.467917547189744 -0.503815802268156 -0.083837903807995 + 29 0.082667728219397 -0.044980681855601 0.752431664039612 + 29 0.166885577805691 -0.369930539726009 0.617626336335116 + 29 0.306786695327798 0.482747225845679 0.620109103147090 + 29 0.130649300943213 -0.204883466084354 0.173598048673986 + 29 0.064454883794592 -0.017258803391721 0.504393268328559 + 29 -0.259454688717574 0.387278240281624 0.389054967877571 + 29 0.290353807872012 -0.446557184412373 0.320023766200224 + 29 0.059084406580788 0.336426902699059 -0.022357647639068 + 29 -0.271129693727613 -0.105244165327627 0.424871076311829 + 29 0.553975408455243 -0.132088670677390 0.222594569358904 + 29 -0.134948667838151 0.207362498972783 -0.422292189299063 + 29 0.225464633298586 -0.507895258557206 0.300885096979207 + 29 -0.793201731902727 0.188540576421705 -0.530986838376592 + 29 -0.828561344631553 -0.248139164470306 0.136456869358994 + 29 0.522368644787455 0.329346665408769 -0.297733967549531 + 29 -0.456220928655086 0.315631498099922 0.168298607808095 + 29 -0.460892947533729 -0.364913477792135 -0.219347007315645 + 29 0.645388681889594 0.701293485792059 0.230781364093714 + 29 0.493028000437460 -0.278376540296684 -0.213413183031721 + 29 0.555288954704247 0.135717404598826 0.358125306164265 + 29 -0.657173530302956 -0.338248128862540 0.288266520846915 + 29 -0.424483285821150 0.517922972520491 -0.527900563410580 + 29 0.018781235912018 0.394428595761879 0.380704237841499 + 29 0.216044343786677 -0.344385925863162 -0.785021540576567 + 29 -0.220252164786770 0.187009715778198 0.227180570613469 + 29 -0.116933573317478 0.631103421490636 -0.531412299781002 + 29 0.400221144293357 -0.097093244783741 -0.650329967599731 + 29 -0.006647128109569 0.369585674567952 0.636569354112639 + 29 -0.277332295540043 0.365578982397604 -0.447977448598483 + 29 0.023062115830216 0.284696088506657 0.587964141921948 + 29 0.339632003151708 -0.144495432470476 -0.387398594347702 + 29 0.224670047155851 -0.455973634866213 -0.220121051194011 + 29 -0.196167743311841 0.245709320315867 0.407056845505866 + 29 -0.122221714643814 0.153300645988193 0.266684857424588 + Velocity (bohr/fs) + 29 0.002387329992129 -0.000664447452529 -0.003852302967050 + 29 0.002390143249268 -0.008872489541118 0.000768689009367 + 29 0.001555558293818 0.001735504408319 0.001399235758318 + 29 -0.004629510382569 0.000508282226813 -0.001580240521671 + 29 -0.001886651611333 0.001052408269889 -0.000149696593170 + 29 0.002357711300301 -0.002378582143360 0.004379335163993 + 29 0.001059865780202 0.001432870737694 0.005543092395647 + 29 -0.005537527816507 -0.003976189165088 0.002244283630841 + 29 -0.002335909978781 0.002683904278948 0.001644523294969 + 29 0.002720530453025 -0.000551026672725 -0.001421833496371 + 29 -0.003191442211093 0.000427686528825 0.001102479216488 + 29 0.000465968957317 -0.000743975291891 0.002990206669029 + 29 -0.002055247894416 -0.001218150799821 -0.001163578534363 + 29 0.004365695622206 0.002218679917061 0.001240816042771 + 29 -0.002410269821399 -0.006164014623804 0.002563753584697 + 29 0.003691259857321 0.002514819057915 0.003483870211878 + 29 -0.000725947531854 -0.001540537953026 0.004175297770200 + 29 0.002958035519994 0.003162359917594 0.000834398504829 + 29 -0.000274878186424 0.000673371254662 0.000963420471444 + 29 0.004829179833978 -0.002745836067283 -0.000412122228501 + 29 0.001242869768937 0.001443686154405 0.002905284186265 + 29 -0.000486184963956 -0.002104672709626 0.007617970809847 + 29 0.005630080894996 -0.000448390135262 0.003609845192522 + 29 0.002526314908739 -0.002314651183603 0.003135060313618 + 29 -0.004093473349404 -0.003304009159353 -0.001350116017781 + 29 -0.002513955884168 0.002013579318599 0.002349259939427 + 29 -0.003201266878827 0.005909490670691 0.004726020223151 + 29 0.003411214132964 -0.001311586109507 -0.001962555263859 + 29 0.001390171601692 -0.002646661908503 -0.000104746280022 + 29 -0.000746176182825 0.001069111393001 0.004044580755040 + 29 0.000291672818368 0.006245045014257 0.001169872250477 + 29 0.000284578270507 0.003170767643498 -0.003048005153141 + 29 0.000541279622973 0.000101348890595 -0.000249461905609 + 29 -0.001058838853471 0.005928033965473 -0.000238033245760 + 29 -0.001819667947081 -0.002122844651723 0.004433078913540 + 29 -0.000720806029183 -0.002696137616470 -0.001105777977051 + 29 0.001899436948578 -0.005311176146978 0.004332959374871 + 29 0.005110003167094 0.006019851567951 -0.000272190068592 + 29 -0.002614196780895 -0.001005141808000 0.001211475202640 + 29 -0.004700076550099 0.002169222554460 0.007527357422719 + 29 -0.004856311023601 -0.002897362974147 0.000556547214831 + 29 0.000595496469754 -0.000654711840653 -0.000573468961919 + 29 0.001829723868759 -0.000271858202914 0.002643208282377 + 29 0.001724763913741 -0.000505421255662 -0.004288155689476 + 29 -0.003822306901903 0.001175621373946 0.006469283231297 + 29 0.003284548002252 -0.006004626640735 0.002661875330294 + 29 0.005064354531853 0.001113026182308 0.001452748781558 + 29 -0.001765279177232 0.001107837096691 0.003267444931249 + 29 0.002758209040621 -0.001657261540730 0.001421487981551 + 29 0.001013325509156 0.000883252601379 -0.006384954858609 + 29 0.001757554181655 0.000811116286177 0.004379564989386 + 29 0.005657466173790 0.000939209380332 -0.004458670304852 + 29 -0.001908713302265 -0.001257064228166 0.000939471942917 + 29 0.000700363401826 0.003110272442831 -0.000798817746528 + 29 0.004230438221508 0.004831274741880 0.000969177776464 + 29 0.000638589628531 -0.003627224552663 -0.005700349947466 + 29 -0.000549528426095 0.006983633439989 -0.000241381812104 + 29 -0.002226480551626 -0.000597117699524 0.002969992483727 + 29 0.003067150047859 0.000671476354600 0.002741885862162 + 29 0.004878715379601 -0.003342252449960 0.004234101524047 + 29 0.002534945251368 0.000690906934766 -0.004205475704995 + 29 -0.003206427644974 0.000644576027153 0.000481830925260 + 29 -0.000697573031633 -0.002404554481276 -0.001002410253827 + 29 0.003855230894238 -0.002835946662875 0.006464187929493 + 29 -0.004239364199404 0.000438215563531 0.006283462309955 + 29 -0.003107126811106 0.001594659011245 -0.004448134079449 + 29 0.000565177849388 -0.004881168320499 0.001114792140294 + 29 0.003181142641576 -0.004525180730650 -0.001725701822441 + 29 -0.004611734720269 0.002250165920858 0.002712140493560 + 29 -0.007357608844400 0.002571882587321 0.001802782456322 + 29 0.004165075746884 -0.000756355792990 -0.002458116125021 + 29 -0.001391069687808 -0.008458653761564 -0.005960860806075 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459055E+06 + 29 0.1661722213E+03 -0.1678697355E+04 0.1899772673E+02 + 29 0.1662114994E+03 -0.1678777265E+04 0.1899862258E+02 + 29 0.1661771473E+03 -0.1678631385E+04 0.1899933179E+02 + 29 0.1661898246E+03 -0.1678367071E+04 0.1900233977E+02 + 29 0.1662139146E+03 -0.1678487618E+04 0.1900077241E+02 + 29 0.1662207855E+03 -0.1678247844E+04 0.1900322640E+02 + 29 0.1661803850E+03 -0.1678560792E+04 0.1900272001E+02 + 29 0.1661774077E+03 -0.1678938236E+04 0.1899367890E+02 + 29 0.1662483601E+03 -0.1678625652E+04 0.1899934854E+02 + 29 0.1661897011E+03 -0.1679026834E+04 0.1899566978E+02 + 29 0.1661938151E+03 -0.1678395928E+04 0.1900200288E+02 + 29 0.1662505053E+03 -0.1678518677E+04 0.1900077333E+02 + 29 0.1661695914E+03 -0.1678411920E+04 0.1900036188E+02 + 29 0.1662481429E+03 -0.1678266344E+04 0.1900299936E+02 + 29 0.1662355498E+03 -0.1678818072E+04 0.1899699835E+02 + 29 0.1662087041E+03 -0.1678415674E+04 0.1900185535E+02 + 29 0.1662326309E+03 -0.1678516691E+04 0.1900064382E+02 + 29 0.1661427112E+03 -0.1678589155E+04 0.1900225064E+02 + 29 0.1661946338E+03 -0.1678707075E+04 0.1899731457E+02 + 29 0.1661966007E+03 -0.1678676942E+04 0.1899650127E+02 + 29 0.1661974329E+03 -0.1678481504E+04 0.1899942761E+02 + 29 0.1662199328E+03 -0.1678868115E+04 0.1899615246E+02 + 29 0.1662082572E+03 -0.1678685997E+04 0.1900011149E+02 + 29 0.1661974683E+03 -0.1678548784E+04 0.1899995297E+02 + 29 0.1661777584E+03 -0.1679032119E+04 0.1899367624E+02 + 29 0.1662535797E+03 -0.1678163853E+04 0.1900423676E+02 + 29 0.1662055487E+03 -0.1678304066E+04 0.1899920414E+02 + 29 0.1662643382E+03 -0.1678594705E+04 0.1899896874E+02 + 29 0.1662746122E+03 -0.1678033397E+04 0.1900641214E+02 + 29 0.1661717330E+03 -0.1678566744E+04 0.1899691220E+02 + 29 0.1662470487E+03 -0.1678286165E+04 0.1900132686E+02 + 29 0.1661757077E+03 -0.1678404500E+04 0.1900158352E+02 + 29 0.1661621713E+03 -0.1678519456E+04 0.1900125767E+02 + 29 0.1662740392E+03 -0.1678155143E+04 0.1900616304E+02 + 29 0.1662142807E+03 -0.1678535028E+04 0.1899713204E+02 + 29 0.1661653971E+03 -0.1678662919E+04 0.1899683527E+02 + 29 0.1662551677E+03 -0.1678585516E+04 0.1899802163E+02 + 29 0.1662446317E+03 -0.1678514496E+04 0.1900071581E+02 + 29 0.1661883010E+03 -0.1678532380E+04 0.1899660126E+02 + 29 0.1662060345E+03 -0.1678470992E+04 0.1900056525E+02 + 29 0.1661907784E+03 -0.1678465688E+04 0.1900287906E+02 + 29 0.1661819039E+03 -0.1678564108E+04 0.1899814227E+02 + 29 0.1661928258E+03 -0.1678466223E+04 0.1899836012E+02 + 29 0.1662317712E+03 -0.1678348552E+04 0.1900157062E+02 + 29 0.1661918039E+03 -0.1678699458E+04 0.1899815629E+02 + 29 0.1662073528E+03 -0.1678450564E+04 0.1900020769E+02 + 29 0.1662022651E+03 -0.1678350818E+04 0.1900140269E+02 + 29 0.1661511226E+03 -0.1678898085E+04 0.1899557386E+02 + 29 0.1662188574E+03 -0.1678086652E+04 0.1900308675E+02 + 29 0.1662284687E+03 -0.1678390209E+04 0.1899928294E+02 + 29 0.1662982813E+03 -0.1678335067E+04 0.1899999668E+02 + 29 0.1662749587E+03 -0.1678099927E+04 0.1900330808E+02 + 29 0.1662576394E+03 -0.1678314869E+04 0.1899971845E+02 + 29 0.1662215642E+03 -0.1678299519E+04 0.1900100688E+02 + 29 0.1661790090E+03 -0.1678395074E+04 0.1900042526E+02 + 29 0.1662415508E+03 -0.1678136049E+04 0.1900303300E+02 + 29 0.1662127252E+03 -0.1678271215E+04 0.1900074295E+02 + 29 0.1661701094E+03 -0.1678451843E+04 0.1899959017E+02 + 29 0.1662227953E+03 -0.1678609851E+04 0.1899877226E+02 + 29 0.1661795830E+03 -0.1678323157E+04 0.1900233099E+02 + 29 0.1662071954E+03 -0.1678420288E+04 0.1899954514E+02 + 29 0.1661980406E+03 -0.1678630625E+04 0.1899679507E+02 + 29 0.1662190536E+03 -0.1678198276E+04 0.1900492614E+02 + 29 0.1661977710E+03 -0.1678686738E+04 0.1899685515E+02 + 29 0.1662317099E+03 -0.1678327327E+04 0.1900042803E+02 + 29 0.1662049221E+03 -0.1678545820E+04 0.1899771529E+02 + 29 0.1662301481E+03 -0.1678011565E+04 0.1900533348E+02 + 29 0.1662053388E+03 -0.1678318447E+04 0.1899966037E+02 + 29 0.1661905680E+03 -0.1678415768E+04 0.1899968710E+02 + 29 0.1662149244E+03 -0.1678118701E+04 0.1900396392E+02 + 29 0.1662258747E+03 -0.1678599143E+04 0.1899809061E+02 + 29 0.1661692127E+03 -0.1678429864E+04 0.1899897960E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7400000000E+02, Etot,Ep,Ek (eV) = -0.3576763354E+06 -0.3576788769E+06 0.2541524035E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7400000000E+02 0.27308E+03 0.30000E+03 0.26879E+03 0.10000E+03 0.19891E+05 + TOTAL MOMENTUM + 0.13309E+01 -0.12281E+01 0.55693E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9496401012E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725964E+03 -0.139753E+01 0.130239E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.139754E+01 0.725999E+03 -0.309008E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.130244E+00 -0.308997E+00 0.727343E+03 + Pressure Internal(Hartree/bohr^3) + -0.4625040159E-02 0.8903537804E-05 -0.8297541328E-06 + 0.8903537804E-05 -0.4625263414E-02 0.1968624053E-05 + -0.8297541328E-06 0.1968624053E-05 -0.4633826176E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999339387518833 0.998367939474450 0.996380464545531 1 1 1 + 29 0.156672320240152 0.168986546966075 0.986143150978641 1 1 1 + 29 0.159316906067007 0.987851169379197 0.243461125399313 1 1 1 + 29 0.005859400958958 0.167738783903001 0.260774107162725 1 1 1 + 29 0.978822313685566 0.999188387510328 0.481163202920138 1 1 1 + 29 0.165190401921255 0.154472456818354 0.504357707526397 1 1 1 + 29 0.175213580495372 0.992279679549777 0.740911551737255 1 1 1 + 29 0.000696356913781 0.159564533486067 0.734374823783342 1 1 1 + 29 0.995037285248765 0.317448060476305 0.017918736942534 1 1 1 + 29 0.151985893402903 0.484508313458851 0.020331313460676 1 1 1 + 29 0.168007456258453 0.335582646858181 0.284787366340840 1 1 1 + 29 0.006069839139608 0.510365322680364 0.265217024374595 1 1 1 + 29 0.999517565518725 0.332770228071713 0.503434960646238 1 1 1 + 29 0.164352061827673 0.500807120892915 0.529692088810449 1 1 1 + 29 0.186347547797904 0.329825616283525 0.740139160743058 1 1 1 + 29 0.992067634244101 0.490244711263523 0.764827594622069 1 1 1 + 29 0.993972774733987 0.678593127838074 0.997742248306984 1 1 1 + 29 0.163877357266070 0.829192432626678 0.996216343813711 1 1 1 + 29 0.174624142628967 0.668205113860452 0.276685959676591 1 1 1 + 29 0.999391149300022 0.823755402974722 0.265127947844781 1 1 1 + 29 0.998506594719318 0.660154139780956 0.522552636447864 1 1 1 + 29 0.181137313765420 0.828964143218599 0.509588474418831 1 1 1 + 29 0.157406457497207 0.653438489938156 0.772036182563458 1 1 1 + 29 0.000296146462126 0.848878886186289 0.729235054995389 1 1 1 + 29 0.334162982495407 0.010670411848728 0.015678536576363 1 1 1 + 29 0.505563931025120 0.159989922378738 0.973274670559720 1 1 1 + 29 0.505094227851126 0.002665672641503 0.242104496210692 1 1 1 + 29 0.326732817010326 0.163676136793450 0.270749102987193 1 1 1 + 29 0.345054707404462 0.008406925404086 0.494431591208473 1 1 1 + 29 0.511070650570324 0.176190017677553 0.496348970946624 1 1 1 + 29 0.514221342209268 0.997356878570910 0.722083451110780 1 1 1 + 29 0.343497968232080 0.158454552611342 0.742336646615094 1 1 1 + 29 0.327870849136630 0.316384423694630 0.018862096187583 1 1 1 + 29 0.500960591320680 0.496023788939052 0.016419534676494 1 1 1 + 29 0.504937287385754 0.327601226940295 0.226761519729049 1 1 1 + 29 0.331274800911059 0.501885628578617 0.257843350062047 1 1 1 + 29 0.347398461738925 0.335183378951990 0.501796653251684 1 1 1 + 29 0.495753854083767 0.493618193788951 0.506814347578211 1 1 1 + 29 0.501761468385861 0.337192168447256 0.775094125184949 1 1 1 + 29 0.332668587002391 0.495290761891677 0.797590268195837 1 1 1 + 29 0.336649023190851 0.675219833584206 0.029329445731323 1 1 1 + 29 0.507326163175577 0.829531692633077 0.016561639114266 1 1 1 + 29 0.498120611246411 0.667040421810094 0.274400695577157 1 1 1 + 29 0.334250376411367 0.842578471436482 0.261532932247394 1 1 1 + 29 0.337363585595721 0.654636804146132 0.535231479238992 1 1 1 + 29 0.501798402158102 0.833643605857513 0.502135506749007 1 1 1 + 29 0.497315837384500 0.660817415349416 0.774077508064941 1 1 1 + 29 0.348007121511732 0.834488525839067 0.769006800174033 1 1 1 + 29 0.662540332861307 0.001776376386063 0.981227933004915 1 1 1 + 29 0.838249786442193 0.157372985241809 0.998028329156833 1 1 1 + 29 0.819696057571053 0.008754904772784 0.235754452025409 1 1 1 + 29 0.654819018074766 0.164971045415822 0.237495842332057 1 1 1 + 29 0.676380067950275 0.007653354364606 0.489913825210222 1 1 1 + 29 0.824682437370055 0.177018262732298 0.502337805880266 1 1 1 + 29 0.824209373156882 0.994340962229481 0.741598956595893 1 1 1 + 29 0.678294598507413 0.179663184261909 0.751450914414331 1 1 1 + 29 0.679683662511291 0.335641724836022 0.995408028113549 1 1 1 + 29 0.846911672859366 0.499346020567446 0.022964941557438 1 1 1 + 29 0.819885766540733 0.323239611571965 0.256306618982005 1 1 1 + 29 0.661681379158364 0.506177296876560 0.240379502638133 1 1 1 + 29 0.663641303648379 0.347034905624865 0.511139935265674 1 1 1 + 29 0.835497273719920 0.495602735958980 0.477787045463284 1 1 1 + 29 0.834462358641618 0.339683380317659 0.756596901403206 1 1 1 + 29 0.670096413218326 0.510647518107809 0.744359139740852 1 1 1 + 29 0.673346244329796 0.665168283165476 0.993044908893755 1 1 1 + 29 0.829624620396459 0.843637526911827 0.014247623898460 1 1 1 + 29 0.828395431787495 0.671925857301791 0.240851457731490 1 1 1 + 29 0.665972196810218 0.836716324437325 0.265807297138830 1 1 1 + 29 0.671226621169848 0.661593171050556 0.496153315950616 1 1 1 + 29 0.831675712614498 0.822733905646740 0.497944983321066 1 1 1 + 29 0.834721541527162 0.673032419923038 0.763371256542049 1 1 1 + 29 0.663611381585905 0.828040048949000 0.751425194566998 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000660612481167 -0.001632060525550 -0.003619535454469 1 1 1 + 29 0.156672320240151 0.168986546966075 -0.013856849021358 1 1 1 + 29 0.159316906067006 -0.012148830620803 0.243461125399314 1 1 1 + 29 0.005859400958957 0.167738783903002 0.260774107162725 1 1 1 + 29 -0.021177686314435 -0.000811612489672 0.481163202920138 1 1 1 + 29 0.165190401921254 0.154472456818353 0.504357707526397 1 1 1 + 29 0.175213580495372 -0.007720320450222 0.740911551737255 1 1 1 + 29 0.000696356913782 0.159564533486067 0.734374823783343 1 1 1 + 29 -0.004962714751235 0.317448060476304 0.017918736942535 1 1 1 + 29 0.151985893402903 0.484508313458851 0.020331313460676 1 1 1 + 29 0.168007456258453 0.335582646858181 0.284787366340840 1 1 1 + 29 0.006069839139608 0.510365322680365 0.265217024374595 1 1 1 + 29 -0.000482434481276 0.332770228071714 0.503434960646238 1 1 1 + 29 0.164352061827673 0.500807120892915 0.529692088810450 1 1 1 + 29 0.186347547797905 0.329825616283526 0.740139160743058 1 1 1 + 29 -0.007932365755899 0.490244711263522 0.764827594622070 1 1 1 + 29 -0.006027225266012 0.678593127838073 -0.002257751693014 1 1 1 + 29 0.163877357266071 0.829192432626679 -0.003783656186290 1 1 1 + 29 0.174624142628967 0.668205113860452 0.276685959676592 1 1 1 + 29 -0.000608850699979 0.823755402974722 0.265127947844781 1 1 1 + 29 -0.001493405280681 0.660154139780957 0.522552636447864 1 1 1 + 29 0.181137313765420 0.828964143218599 0.509588474418830 1 1 1 + 29 0.157406457497206 0.653438489938155 0.772036182563458 1 1 1 + 29 0.000296146462125 0.848878886186289 0.729235054995389 1 1 1 + 29 0.334162982495406 0.010670411848727 0.015678536576363 1 1 1 + 29 0.505563931025120 0.159989922378737 -0.026725329440279 1 1 1 + 29 0.505094227851126 0.002665672641502 0.242104496210692 1 1 1 + 29 0.326732817010325 0.163676136793450 0.270749102987194 1 1 1 + 29 0.345054707404462 0.008406925404087 0.494431591208473 1 1 1 + 29 0.511070650570323 0.176190017677553 0.496348970946625 1 1 1 + 29 0.514221342209268 -0.002643121429091 0.722083451110780 1 1 1 + 29 0.343497968232079 0.158454552611343 0.742336646615094 1 1 1 + 29 0.327870849136630 0.316384423694629 0.018862096187582 1 1 1 + 29 0.500960591320681 0.496023788939053 0.016419534676495 1 1 1 + 29 0.504937287385754 0.327601226940295 0.226761519729049 1 1 1 + 29 0.331274800911059 0.501885628578617 0.257843350062046 1 1 1 + 29 0.347398461738924 0.335183378951989 0.501796653251683 1 1 1 + 29 0.495753854083768 0.493618193788951 0.506814347578211 1 1 1 + 29 0.501761468385861 0.337192168447256 0.775094125184948 1 1 1 + 29 0.332668587002391 0.495290761891676 0.797590268195836 1 1 1 + 29 0.336649023190852 0.675219833584206 0.029329445731323 1 1 1 + 29 0.507326163175576 0.829531692633077 0.016561639114266 1 1 1 + 29 0.498120611246411 0.667040421810094 0.274400695577158 1 1 1 + 29 0.334250376411366 0.842578471436482 0.261532932247394 1 1 1 + 29 0.337363585595720 0.654636804146131 0.535231479238992 1 1 1 + 29 0.501798402158102 0.833643605857513 0.502135506749007 1 1 1 + 29 0.497315837384500 0.660817415349417 0.774077508064941 1 1 1 + 29 0.348007121511731 0.834488525839067 0.769006800174032 1 1 1 + 29 0.662540332861306 0.001776376386064 -0.018772066995085 1 1 1 + 29 0.838249786442193 0.157372985241808 -0.001971670843168 1 1 1 + 29 0.819696057571054 0.008754904772784 0.235754452025409 1 1 1 + 29 0.654819018074765 0.164971045415822 0.237495842332057 1 1 1 + 29 0.676380067950276 0.007653354364607 0.489913825210222 1 1 1 + 29 0.824682437370056 0.177018262732298 0.502337805880266 1 1 1 + 29 0.824209373156882 -0.005659037770518 0.741598956595893 1 1 1 + 29 0.678294598507414 0.179663184261909 0.751450914414329 1 1 1 + 29 0.679683662511292 0.335641724836022 -0.004591971886451 1 1 1 + 29 0.846911672859366 0.499346020567446 0.022964941557438 1 1 1 + 29 0.819885766540734 0.323239611571965 0.256306618982005 1 1 1 + 29 0.661681379158364 0.506177296876560 0.240379502638134 1 1 1 + 29 0.663641303648379 0.347034905624866 0.511139935265675 1 1 1 + 29 0.835497273719920 0.495602735958980 0.477787045463284 1 1 1 + 29 0.834462358641617 0.339683380317659 0.756596901403207 1 1 1 + 29 0.670096413218326 0.510647518107809 0.744359139740851 1 1 1 + 29 0.673346244329796 0.665168283165476 -0.006955091106244 1 1 1 + 29 0.829624620396459 0.843637526911827 0.014247623898460 1 1 1 + 29 0.828395431787495 0.671925857301791 0.240851457731490 1 1 1 + 29 0.665972196810217 0.836716324437325 0.265807297138830 1 1 1 + 29 0.671226621169849 0.661593171050556 0.496153315950615 1 1 1 + 29 0.831675712614498 0.822733905646740 0.497944983321066 1 1 1 + 29 0.834721541527162 0.673032419923038 0.763371256542049 1 1 1 + 29 0.663611381585904 0.828040048948999 0.751425194566998 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.094034313171209 0.103439264296741 -0.055499939560580 + 29 -0.597893595415737 0.608253158086362 -0.362614816990206 + 29 -0.129545616674074 -0.639825785979958 -0.509048679485307 + 29 0.432824433514502 0.333196610820922 0.208510362789626 + 29 -0.650035300417272 -0.197225076515832 -0.206497603258604 + 29 -0.006659530801942 -0.180415816503679 -0.054584640322590 + 29 0.017285213558873 -0.413853832200355 -0.580814411032463 + 29 0.375877815234655 -0.090380278016064 -0.405466301665302 + 29 0.009023909150082 -0.842909165270521 0.423980792103859 + 29 -0.609640709683734 -0.369181598912683 0.399459740113856 + 29 -0.084813472994410 0.119250544550087 0.687766142504479 + 29 0.024289874637590 0.314075526016437 0.080127807308872 + 29 0.089981157983875 -0.042717441707089 -0.219032579247292 + 29 -0.374064777713930 0.126187510310356 0.602535072567625 + 29 0.987036480352794 0.346746548100661 -0.408639904228202 + 29 -0.405442321885487 -0.305712354731357 0.154145952387704 + 29 -0.247989493486563 0.420647230072155 -0.311943078829213 + 29 -0.220985969866153 -0.243520903976385 -0.126251177526424 + 29 0.250626476757638 0.078932481713341 0.438350937596493 + 29 -0.207335885201737 -0.162015866627995 0.273192648433367 + 29 -0.068500506937024 -0.383194865886157 0.280929263875763 + 29 0.354286674266554 -0.114948546360169 -0.319446038392681 + 29 -0.642673259245727 -0.583025889024454 -0.009600511161164 + 29 -0.062305430794623 0.857799737670928 -0.697731864477419 + 29 0.236176488369313 0.505956765864950 0.592984711751749 + 29 0.168695963027908 -0.191307858568586 -0.792219397052168 + 29 0.196101658110959 0.004199706089607 -0.396084768638576 + 29 -0.312311621243253 -0.257750512309736 0.695866362764165 + 29 0.371789014873783 0.836750423564904 -0.292519784346511 + 29 0.129173083366757 0.162204749513131 -0.288690634050392 + 29 0.365248174681318 -0.449993593280627 -0.796525010677952 + 29 0.398650210218736 -0.354066049011266 -0.176310903666210 + 29 0.027006167640486 -0.422153997911104 0.270083265455942 + 29 0.013808542899621 -0.606629085851953 0.214596779541691 + 29 0.215491109108860 -0.100228471363070 -0.856480446890310 + 29 0.002126103202379 0.347378625309765 0.018779426695858 + 29 0.364310628965706 0.172843964719534 -0.117891809564030 + 29 -0.444037943429659 -0.476848892005402 -0.092743674513069 + 29 0.067769005911421 -0.060892415522241 0.754176753376542 + 29 0.147815621720421 -0.356048107368976 0.641406877075699 + 29 0.283363909646847 0.470310763474431 0.618612648112862 + 29 0.133865185059166 -0.215762186378179 0.162295797734830 + 29 0.084000167189196 -0.012674787747805 0.521291366196209 + 29 -0.251371467890203 0.387875779590088 0.361484689189287 + 29 0.265033783388855 -0.435709720951091 0.335238322547696 + 29 0.083344529699178 0.306351519099942 -0.020214952700868 + 29 -0.240762868189239 -0.096087591448039 0.433756586161512 + 29 0.532970330984714 -0.127738424983374 0.230878653061577 + 29 -0.115088387384042 0.203904272180657 -0.414690600543028 + 29 0.235857951186762 -0.504907067913538 0.269052010049389 + 29 -0.787932590024306 0.193914982724998 -0.502887044376770 + 29 -0.804827016876370 -0.248875118490834 0.119289442543862 + 29 0.513191346670670 0.323965486413185 -0.290823072742142 + 29 -0.449671850636423 0.339365791443097 0.168948202991669 + 29 -0.438181212083883 -0.333553542825725 -0.208275692343070 + 29 0.660886483625171 0.678528280369036 0.194717799679642 + 29 0.494479609290775 -0.244666386420269 -0.209063790167143 + 29 0.539528722014898 0.131016664238974 0.375727699822794 + 29 -0.650250182924036 -0.336701020544389 0.311893969209270 + 29 -0.391306926756684 0.507108443518923 -0.512908814663194 + 29 0.040856872636673 0.396016689188658 0.354567382272042 + 29 0.194883798058573 -0.352813292404831 -0.798056306695461 + 29 -0.232103563927083 0.169033426605908 0.219965934454434 + 29 -0.110512674599672 0.618668553932931 -0.513901303141514 + 29 0.371026474633830 -0.094935409722698 -0.634878373400948 + 29 -0.025782786254444 0.383217903647634 0.616615219325792 + 29 -0.279461097136151 0.329742151721769 -0.455780049619747 + 29 0.043995635296095 0.257613022184766 0.590184288498085 + 29 0.318092011673064 -0.115478889585832 -0.386048676935750 + 29 0.175043094780006 -0.445933849326312 -0.208948005493035 + 29 -0.173544554753005 0.248976661087506 0.383964546258254 + 29 -0.131632040118075 0.099535472703733 0.225470447633901 + Velocity (bohr/fs) + 29 0.002652914320114 -0.000760534022468 -0.004218401269384 + 29 0.002808556068187 -0.009935430368675 0.000952883118174 + 29 0.001749274568642 0.002099842230182 0.001689232399364 + 29 -0.005219127931053 0.000459000860112 -0.001799613449503 + 29 -0.001878312347506 0.001217911926899 -0.000102573071190 + 29 0.002594122544559 -0.002559825627776 0.004831190649744 + 29 0.001159096769918 0.001699033663392 0.006266794695789 + 29 -0.006199961936796 -0.004343279452808 0.002588949401263 + 29 -0.002572409540979 0.003204438112224 0.001679715610554 + 29 0.003174930253608 -0.000493464439331 -0.001685535936631 + 29 -0.003483341494140 0.000435735014875 0.001003134029496 + 29 0.000504131575497 -0.000912378021194 0.003261350318214 + 29 -0.002286545044498 -0.001326752595336 -0.001214719147393 + 29 0.004910785033350 0.002402648058791 0.001180492378408 + 29 -0.002944699261711 -0.006879589946657 0.002940525214588 + 29 0.004179325550329 0.002857001742795 0.003782030259821 + 29 -0.000724422771007 -0.001819837422357 0.004682515272828 + 29 0.003317759600197 0.003549001399939 0.000953772285447 + 29 -0.000378588783423 0.000716167050753 0.000925375544689 + 29 0.005371585946897 -0.002969406969511 -0.000537242540014 + 29 0.001385558058594 0.001701798973569 0.003107773626528 + 29 -0.000642420614524 -0.002278597597311 0.008468081846665 + 29 0.006381858196448 -0.000318625692088 0.003967797315853 + 29 0.002796605368971 -0.002802094318804 0.003656076707895 + 29 -0.004571430792255 -0.003783566167940 -0.001661772669249 + 29 -0.002814577997413 0.002271738946053 0.002820043323297 + 29 -0.003579567969141 0.006494433771966 0.005314778490597 + 29 0.003843907019745 -0.001364258109057 -0.002367056221169 + 29 0.001416188134127 -0.003159202465739 -0.000028054644299 + 29 -0.000861936556113 0.001125750385748 0.004533494122734 + 29 0.000209662883652 0.007001092931929 0.001525040413360 + 29 0.000192168726964 0.003592599023031 -0.003298496364933 + 29 0.000587719378403 0.000239242647836 -0.000356511251560 + 29 -0.001169499657388 0.006698371118090 -0.000329638843228 + 29 -0.002065097136491 -0.002303848624102 0.005130388116946 + 29 -0.000793384500544 -0.003066960164746 -0.001223670843756 + 29 0.001977994535592 -0.005891907455641 0.004798135616281 + 29 0.005750503890334 0.006760295560046 -0.000272414551707 + 29 -0.002894284211311 -0.001088189964852 0.001103993288890 + 29 -0.005210304929627 0.002492124545442 0.008079121902124 + 29 -0.005423387933323 -0.003326152976742 0.000424893257256 + 29 0.000614323385405 -0.000655868135850 -0.000680504739285 + 29 0.001987565976903 -0.000294124592303 0.002749113851379 + 29 0.001971509809384 -0.000671876622586 -0.004823424436539 + 29 -0.004282323699594 0.001424200592818 0.007007734302532 + 29 0.003586566302789 -0.006692710050719 0.002930421536463 + 29 0.005640139277101 0.001252941493040 0.001466566229739 + 29 -0.002102736931120 0.001256046563666 0.003520958155787 + 29 0.003067471211609 -0.001882373446969 0.001687463293461 + 29 0.001043674582919 0.001122688942597 -0.007099527834968 + 29 0.002168640271791 0.000833423745583 0.004966485256081 + 29 0.006460475955849 0.001106515867763 -0.004936250981692 + 29 -0.002252561273256 -0.001479199789881 0.001120584010196 + 29 0.000905696213323 0.003317972575778 -0.000928249223288 + 29 0.004782381591922 0.005412190736426 0.001128990153443 + 29 0.000504846434086 -0.004192130107995 -0.006325762051489 + 29 -0.000752292509837 0.007750104591638 -0.000201558265678 + 29 -0.002610541732209 -0.000696071908282 0.003152008066127 + 29 0.003566002316139 0.000839200989797 0.002921562246135 + 29 0.005481963656630 -0.003825688557144 0.004807740731546 + 29 0.002775606011078 0.000639962575878 -0.004730303977157 + 29 -0.003584048341683 0.000813000807075 0.000767578084724 + 29 -0.000698176992768 -0.002694946089129 -0.001168434193840 + 29 0.004269125737262 -0.003303352152398 0.007258121013194 + 29 -0.004772945149515 0.000510276070716 0.007095708590578 + 29 -0.003408230817463 0.001638381043862 -0.005074819275984 + 29 0.000704648635562 -0.005466524223430 0.001360615909319 + 29 0.003484323176392 -0.005052446909748 -0.002072990586075 + 29 -0.005164897761135 0.002510892532986 0.003095653646213 + 29 -0.008142344031471 0.002960920156460 0.002044904801264 + 29 0.004630898673044 -0.000905304634769 -0.002819258696948 + 29 -0.001489848303762 -0.009329709285089 -0.006621961261232 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459057E+06 + 29 0.1661735112E+03 -0.1678682114E+04 0.1899771471E+02 + 29 0.1662085799E+03 -0.1678774182E+04 0.1899849286E+02 + 29 0.1661770549E+03 -0.1678656244E+04 0.1899948776E+02 + 29 0.1661886082E+03 -0.1678369268E+04 0.1900238017E+02 + 29 0.1662127181E+03 -0.1678484090E+04 0.1900079397E+02 + 29 0.1662169877E+03 -0.1678246822E+04 0.1900308953E+02 + 29 0.1661821706E+03 -0.1678556924E+04 0.1900282135E+02 + 29 0.1661775527E+03 -0.1678940159E+04 0.1899381387E+02 + 29 0.1662454545E+03 -0.1678626840E+04 0.1899919995E+02 + 29 0.1661905039E+03 -0.1679020578E+04 0.1899580031E+02 + 29 0.1661919057E+03 -0.1678395495E+04 0.1900190777E+02 + 29 0.1662489071E+03 -0.1678521114E+04 0.1900069669E+02 + 29 0.1661687850E+03 -0.1678406134E+04 0.1900031423E+02 + 29 0.1662467275E+03 -0.1678286460E+04 0.1900305443E+02 + 29 0.1662330458E+03 -0.1678809498E+04 0.1899682550E+02 + 29 0.1662051206E+03 -0.1678418841E+04 0.1900175584E+02 + 29 0.1662301358E+03 -0.1678504060E+04 0.1900050582E+02 + 29 0.1661433666E+03 -0.1678562714E+04 0.1900216188E+02 + 29 0.1661946929E+03 -0.1678692979E+04 0.1899724166E+02 + 29 0.1661937957E+03 -0.1678678413E+04 0.1899638960E+02 + 29 0.1661968104E+03 -0.1678485524E+04 0.1899947499E+02 + 29 0.1662182541E+03 -0.1678890897E+04 0.1899622555E+02 + 29 0.1662085764E+03 -0.1678657074E+04 0.1900006026E+02 + 29 0.1661961832E+03 -0.1678541731E+04 0.1899976827E+02 + 29 0.1661781273E+03 -0.1679015086E+04 0.1899374956E+02 + 29 0.1662513007E+03 -0.1678174194E+04 0.1900421588E+02 + 29 0.1662023204E+03 -0.1678327436E+04 0.1899928196E+02 + 29 0.1662623664E+03 -0.1678572968E+04 0.1899886670E+02 + 29 0.1662734729E+03 -0.1678044663E+04 0.1900642609E+02 + 29 0.1661736014E+03 -0.1678562893E+04 0.1899708360E+02 + 29 0.1662441164E+03 -0.1678307198E+04 0.1900138879E+02 + 29 0.1661777708E+03 -0.1678360606E+04 0.1900147235E+02 + 29 0.1661629395E+03 -0.1678520106E+04 0.1900130765E+02 + 29 0.1662706262E+03 -0.1678173036E+04 0.1900617897E+02 + 29 0.1662109875E+03 -0.1678537259E+04 0.1899706296E+02 + 29 0.1661637316E+03 -0.1678662084E+04 0.1899682063E+02 + 29 0.1662515403E+03 -0.1678571323E+04 0.1899796814E+02 + 29 0.1662398454E+03 -0.1678532934E+04 0.1900069334E+02 + 29 0.1661876218E+03 -0.1678555541E+04 0.1899666965E+02 + 29 0.1662072723E+03 -0.1678458040E+04 0.1900045821E+02 + 29 0.1661903681E+03 -0.1678458300E+04 0.1900284743E+02 + 29 0.1661804221E+03 -0.1678573536E+04 0.1899815425E+02 + 29 0.1661935691E+03 -0.1678481739E+04 0.1899855962E+02 + 29 0.1662291674E+03 -0.1678365270E+04 0.1900159628E+02 + 29 0.1661915833E+03 -0.1678700095E+04 0.1899813247E+02 + 29 0.1662054027E+03 -0.1678448123E+04 0.1900020352E+02 + 29 0.1662035475E+03 -0.1678377165E+04 0.1900166105E+02 + 29 0.1661504183E+03 -0.1678880964E+04 0.1899547272E+02 + 29 0.1662158033E+03 -0.1678115059E+04 0.1900327215E+02 + 29 0.1662270960E+03 -0.1678380170E+04 0.1899929946E+02 + 29 0.1662957304E+03 -0.1678348087E+04 0.1900010726E+02 + 29 0.1662715110E+03 -0.1678102055E+04 0.1900325367E+02 + 29 0.1662557710E+03 -0.1678316029E+04 0.1899965282E+02 + 29 0.1662251176E+03 -0.1678263969E+04 0.1900095426E+02 + 29 0.1661793272E+03 -0.1678393261E+04 0.1900047880E+02 + 29 0.1662384475E+03 -0.1678094443E+04 0.1900269873E+02 + 29 0.1662091592E+03 -0.1678278181E+04 0.1900072045E+02 + 29 0.1661722960E+03 -0.1678467954E+04 0.1899979672E+02 + 29 0.1662256154E+03 -0.1678601453E+04 0.1899885398E+02 + 29 0.1661800007E+03 -0.1678323311E+04 0.1900242633E+02 + 29 0.1662072264E+03 -0.1678412601E+04 0.1899948411E+02 + 29 0.1661989553E+03 -0.1678622640E+04 0.1899676427E+02 + 29 0.1662179149E+03 -0.1678197037E+04 0.1900494967E+02 + 29 0.1661954357E+03 -0.1678706816E+04 0.1899693176E+02 + 29 0.1662296326E+03 -0.1678323699E+04 0.1900040801E+02 + 29 0.1662021296E+03 -0.1678545506E+04 0.1899758942E+02 + 29 0.1662289441E+03 -0.1678013302E+04 0.1900532343E+02 + 29 0.1662052398E+03 -0.1678325379E+04 0.1899977747E+02 + 29 0.1661916304E+03 -0.1678390413E+04 0.1899979037E+02 + 29 0.1662121415E+03 -0.1678120178E+04 0.1900393377E+02 + 29 0.1662239535E+03 -0.1678614283E+04 0.1899821351E+02 + 29 0.1661681365E+03 -0.1678422877E+04 0.1899903162E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7500000000E+02, Etot,Ep,Ek (eV) = -0.3576757952E+06 -0.3576789618E+06 0.3166520089E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7500000000E+02 0.34024E+03 0.30000E+03 0.26975E+03 0.10000E+03 0.20231E+05 + TOTAL MOMENTUM + 0.14642E+01 -0.13500E+01 0.61245E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9330919418E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726084E+03 -0.131964E+01 0.112074E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.131963E+01 0.726063E+03 -0.301931E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.112093E+00 -0.301938E+00 0.727459E+03 + Pressure Internal(Hartree/bohr^3) + -0.4625805549E-02 0.8407256342E-05 -0.7140720676E-06 + 0.8407256342E-05 -0.4625673528E-02 0.1923590631E-05 + -0.7140720676E-06 0.1923590631E-05 -0.4634565011E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999475404450913 0.998328411852816 0.996058192695873 1 1 1 + 29 0.156819799531940 0.168475360344621 0.986219880504591 1 1 1 + 29 0.159407064691884 0.987962780950462 0.243595746067148 1 1 1 + 29 0.005590080441355 0.167759875105412 0.260634188834218 1 1 1 + 29 0.978731018982407 0.999251907341059 0.481157517084799 1 1 1 + 29 0.165322808529438 0.154343107453366 0.504728032890521 1 1 1 + 29 0.175272600367921 0.992369261516807 0.741397266523075 1 1 1 + 29 0.000377389194980 0.159343557668084 0.734577218150199 1 1 1 + 29 0.994905969981850 0.317617451085602 0.018042849029751 1 1 1 + 29 0.152152148317293 0.484485715287462 0.020198124435109 1 1 1 + 29 0.167830318204954 0.335604046051988 0.284856931478879 1 1 1 + 29 0.006095391734115 0.510316575556638 0.265465790567350 1 1 1 + 29 0.999400270192237 0.332702831609997 0.503344288561155 1 1 1 + 29 0.164605239126121 0.500928829532596 0.529776121407567 1 1 1 + 29 0.186190402677082 0.329472175437454 0.740368496087068 1 1 1 + 29 0.992283709512220 0.490392620597161 0.765115434966496 1 1 1 + 29 0.993937545453828 0.678497334620348 0.998103892548994 1 1 1 + 29 0.164048183795328 0.829375215297550 0.996290663776830 1 1 1 + 29 0.174603074456706 0.668241103303318 0.276752188025089 1 1 1 + 29 0.999666672945577 0.823605026934824 0.265083966542659 1 1 1 + 29 0.998577768822810 0.660243648593287 0.522787543867095 1 1 1 + 29 0.181102059693358 0.828848685473562 0.510239924094532 1 1 1 + 29 0.157736570524893 0.653426306949460 0.772339956939284 1 1 1 + 29 0.000439273225210 0.848729920331061 0.729522185104206 1 1 1 + 29 0.333928083672071 0.010473827025896 0.015545137692040 1 1 1 + 29 0.505419143771129 0.160107170338396 0.973498805634922 1 1 1 + 29 0.504910216952898 0.002997009177818 0.242515412450336 1 1 1 + 29 0.326931127387821 0.163608329367814 0.270560647087558 1 1 1 + 29 0.345124367541359 0.008239885894073 0.494432510313533 1 1 1 + 29 0.511025769249479 0.176246323396889 0.496698966178830 1 1 1 + 29 0.514229487444170 0.997717240376363 0.722208518801461 1 1 1 + 29 0.343504987443325 0.158640332271798 0.742086045676936 1 1 1 + 29 0.327900647654778 0.316399580659739 0.018831979673767 1 1 1 + 29 0.500900823373317 0.496369799542662 0.016392056452804 1 1 1 + 29 0.504830413927510 0.327484377944591 0.227163149694283 1 1 1 + 29 0.331234305148513 0.501726715353886 0.257749500065577 1 1 1 + 29 0.347496839217632 0.334881547945361 0.502165112361836 1 1 1 + 29 0.496050365390487 0.493966457044341 0.506794470601449 1 1 1 + 29 0.501613319569085 0.337137071190307 0.775170713414651 1 1 1 + 29 0.332401708344067 0.495420405827667 0.798201877113161 1 1 1 + 29 0.336370325154614 0.675046836481520 0.029355480330789 1 1 1 + 29 0.507356572365322 0.829499736011109 0.016507855743263 1 1 1 + 29 0.498221435939341 0.667025503246601 0.274605633589872 1 1 1 + 29 0.334352725494928 0.842541479703231 0.261159984274404 1 1 1 + 29 0.337143236241994 0.654712516021000 0.535764299270666 1 1 1 + 29 0.501980817322401 0.833299982481896 0.502359997257650 1 1 1 + 29 0.497605297035340 0.660882015732449 0.774185204379675 1 1 1 + 29 0.347896108965323 0.834553505832901 0.769273855143195 1 1 1 + 29 0.662697648883475 0.001678907020096 0.981361429193126 1 1 1 + 29 0.838301389703698 0.157433796630692 0.997482149442578 1 1 1 + 29 0.819812214420668 0.008796073496708 0.236139831309709 1 1 1 + 29 0.655154275574994 0.165029242416690 0.237116797968733 1 1 1 + 29 0.676261549125856 0.007575617147256 0.490002637118583 1 1 1 + 29 0.824731791134201 0.177185184309170 0.502264991754775 1 1 1 + 29 0.824456446973731 0.994619439682876 0.741687546585455 1 1 1 + 29 0.678315738947132 0.179444547301949 0.750964733734451 1 1 1 + 29 0.679641822750434 0.336038868652200 0.995394793386251 1 1 1 + 29 0.846774704727103 0.499309589285281 0.023202240743626 1 1 1 + 29 0.820072258933327 0.323284783089847 0.256526950210814 1 1 1 + 29 0.661963820228647 0.505978554792444 0.240752837525684 1 1 1 + 29 0.663782638046885 0.347064791051988 0.510774186737583 1 1 1 + 29 0.835313042729957 0.495646683258248 0.477854157136499 1 1 1 + 29 0.834428357488209 0.339544694691465 0.756505170040529 1 1 1 + 29 0.670315009355799 0.510474647627283 0.744920023882339 1 1 1 + 29 0.673100121276122 0.665194982434441 0.993594630974913 1 1 1 + 29 0.829450902204562 0.843718444144179 0.013852761190981 1 1 1 + 29 0.828433338031671 0.671644634222177 0.240960369497637 1 1 1 + 29 0.666149670193096 0.836456732898137 0.265642455214442 1 1 1 + 29 0.670960869408200 0.661722091454257 0.496394287179415 1 1 1 + 29 0.831259042079438 0.822888097103901 0.498103679510103 1 1 1 + 29 0.834959036902752 0.672984488625404 0.763151460933708 1 1 1 + 29 0.663536284830118 0.827563323063450 0.750916022046093 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000524595549088 -0.001671588147184 -0.003941807304127 1 1 1 + 29 0.156819799531940 0.168475360344621 -0.013780119495409 1 1 1 + 29 0.159407064691883 -0.012037219049539 0.243595746067149 1 1 1 + 29 0.005590080441354 0.167759875105412 0.260634188834218 1 1 1 + 29 -0.021268981017594 -0.000748092658942 0.481157517084799 1 1 1 + 29 0.165322808529437 0.154343107453365 0.504728032890521 1 1 1 + 29 0.175272600367921 -0.007630738483193 0.741397266523075 1 1 1 + 29 0.000377389194980 0.159343557668084 0.734577218150200 1 1 1 + 29 -0.005094030018150 0.317617451085601 0.018042849029752 1 1 1 + 29 0.152152148317294 0.484485715287462 0.020198124435109 1 1 1 + 29 0.167830318204954 0.335604046051989 0.284856931478879 1 1 1 + 29 0.006095391734115 0.510316575556639 0.265465790567350 1 1 1 + 29 -0.000599729807764 0.332702831609997 0.503344288561155 1 1 1 + 29 0.164605239126121 0.500928829532596 0.529776121407567 1 1 1 + 29 0.186190402677083 0.329472175437455 0.740368496087069 1 1 1 + 29 -0.007716290487780 0.490392620597160 0.765115434966497 1 1 1 + 29 -0.006062454546171 0.678497334620347 -0.001896107451005 1 1 1 + 29 0.164048183795329 0.829375215297550 -0.003709336223171 1 1 1 + 29 0.174603074456705 0.668241103303318 0.276752188025089 1 1 1 + 29 -0.000333327054424 0.823605026934824 0.265083966542658 1 1 1 + 29 -0.001422231177189 0.660243648593289 0.522787543867095 1 1 1 + 29 0.181102059693358 0.828848685473562 0.510239924094531 1 1 1 + 29 0.157736570524892 0.653426306949459 0.772339956939284 1 1 1 + 29 0.000439273225209 0.848729920331061 0.729522185104206 1 1 1 + 29 0.333928083672071 0.010473827025895 0.015545137692040 1 1 1 + 29 0.505419143771129 0.160107170338395 -0.026501194365077 1 1 1 + 29 0.504910216952898 0.002997009177817 0.242515412450336 1 1 1 + 29 0.326931127387820 0.163608329367813 0.270560647087558 1 1 1 + 29 0.345124367541359 0.008239885894074 0.494432510313533 1 1 1 + 29 0.511025769249478 0.176246323396888 0.496698966178831 1 1 1 + 29 0.514229487444170 -0.002282759623637 0.722208518801461 1 1 1 + 29 0.343504987443324 0.158640332271798 0.742086045676936 1 1 1 + 29 0.327900647654778 0.316399580659739 0.018831979673767 1 1 1 + 29 0.500900823373318 0.496369799542662 0.016392056452805 1 1 1 + 29 0.504830413927510 0.327484377944592 0.227163149694283 1 1 1 + 29 0.331234305148513 0.501726715353886 0.257749500065576 1 1 1 + 29 0.347496839217632 0.334881547945360 0.502165112361836 1 1 1 + 29 0.496050365390488 0.493966457044341 0.506794470601449 1 1 1 + 29 0.501613319569086 0.337137071190307 0.775170713414650 1 1 1 + 29 0.332401708344067 0.495420405827666 0.798201877113160 1 1 1 + 29 0.336370325154614 0.675046836481520 0.029355480330789 1 1 1 + 29 0.507356572365322 0.829499736011109 0.016507855743263 1 1 1 + 29 0.498221435939342 0.667025503246600 0.274605633589872 1 1 1 + 29 0.334352725494928 0.842541479703231 0.261159984274404 1 1 1 + 29 0.337143236241994 0.654712516020999 0.535764299270666 1 1 1 + 29 0.501980817322401 0.833299982481896 0.502359997257649 1 1 1 + 29 0.497605297035340 0.660882015732449 0.774185204379674 1 1 1 + 29 0.347896108965322 0.834553505832902 0.769273855143195 1 1 1 + 29 0.662697648883474 0.001678907020097 -0.018638570806874 1 1 1 + 29 0.838301389703698 0.157433796630691 -0.002517850557423 1 1 1 + 29 0.819812214420669 0.008796073496708 0.236139831309709 1 1 1 + 29 0.655154275574994 0.165029242416690 0.237116797968734 1 1 1 + 29 0.676261549125857 0.007575617147256 0.490002637118584 1 1 1 + 29 0.824731791134201 0.177185184309170 0.502264991754776 1 1 1 + 29 0.824456446973730 -0.005380560317123 0.741687546585455 1 1 1 + 29 0.678315738947133 0.179444547301950 0.750964733734449 1 1 1 + 29 0.679641822750434 0.336038868652200 -0.004605206613749 1 1 1 + 29 0.846774704727104 0.499309589285281 0.023202240743626 1 1 1 + 29 0.820072258933328 0.323284783089847 0.256526950210814 1 1 1 + 29 0.661963820228646 0.505978554792444 0.240752837525685 1 1 1 + 29 0.663782638046885 0.347064791051988 0.510774186737584 1 1 1 + 29 0.835313042729957 0.495646683258248 0.477854157136499 1 1 1 + 29 0.834428357488208 0.339544694691466 0.756505170040531 1 1 1 + 29 0.670315009355798 0.510474647627282 0.744920023882339 1 1 1 + 29 0.673100121276122 0.665194982434442 -0.006405369025087 1 1 1 + 29 0.829450902204562 0.843718444144178 0.013852761190981 1 1 1 + 29 0.828433338031671 0.671644634222177 0.240960369497637 1 1 1 + 29 0.666149670193094 0.836456732898137 0.265642455214442 1 1 1 + 29 0.670960869408201 0.661722091454258 0.496394287179415 1 1 1 + 29 0.831259042079438 0.822888097103900 0.498103679510102 1 1 1 + 29 0.834959036902752 0.672984488625404 0.763151460933708 1 1 1 + 29 0.663536284830117 0.827563323063449 0.750916022046092 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.078606322961234 0.109627879696752 -0.080125524231257 + 29 -0.580915837571428 0.563842407417611 -0.368226297686547 + 29 -0.118037323891797 -0.633365401595806 -0.515545875541914 + 29 0.408493721139663 0.340356431254559 0.198588287932859 + 29 -0.661651886889239 -0.177979401444347 -0.209902327716191 + 29 0.011370305043725 -0.188806281125121 -0.026484897166489 + 29 0.017288647071421 -0.407447820519495 -0.558522213452363 + 29 0.343059366145629 -0.113681418466164 -0.390651867150235 + 29 -0.017987204070290 -0.825851317291691 0.428319641176077 + 29 -0.589839412038817 -0.363572814282980 0.375735554625297 + 29 -0.103163219632657 0.132882911501269 0.681458813956557 + 29 0.021597560538006 0.312060536514833 0.084236846655160 + 29 0.073320344421544 -0.053160067442991 -0.237949108876165 + 29 -0.356682884021320 0.153266052768392 0.593978513532521 + 29 0.987986255832261 0.318165543029984 -0.399298337101130 + 29 -0.385485840283850 -0.287662068076109 0.163403235632266 + 29 -0.259503037361451 0.412656468054009 -0.294309142097664 + 29 -0.207440442553430 -0.228126955858501 -0.132694001026624 + 29 0.242927909338225 0.082187824914325 0.430564708275701 + 29 -0.174803479717014 -0.174823442392740 0.253992292450150 + 29 -0.071864778491635 -0.376014796591910 0.286689733828099 + 29 0.341546622774817 -0.123532303570217 -0.290536895514264 + 29 -0.617329240291354 -0.594766789567000 -0.012917310910312 + 29 -0.042369113170112 0.845242796166177 -0.680278257622772 + 29 0.209225234177493 0.493263361550966 0.592089929939941 + 29 0.150915922662134 -0.174649403529069 -0.783960638672642 + 29 0.166022400790167 0.034449110284534 -0.364516456732651 + 29 -0.290299339723212 -0.263784250336903 0.681548962798737 + 29 0.378044449361357 0.834567476851670 -0.301363576258821 + 29 0.107426619895281 0.163948382404977 -0.256883301840738 + 29 0.359470088748099 -0.407765452063541 -0.790631411864365 + 29 0.397063296420400 -0.329238836361236 -0.200055379083691 + 29 0.037805896008382 -0.413376401657578 0.260888289575790 + 29 -0.002266533059672 -0.572959071242132 0.188986257398534 + 29 0.202121959899012 -0.119479733904126 -0.831317508347608 + 29 -0.004087633745386 0.342718476524306 -0.003431027328796 + 29 0.370046176393791 0.132679477637508 -0.094864346680529 + 29 -0.416086590875543 -0.444189863558569 -0.100135124494819 + 29 0.052808983848553 -0.077410064841713 0.757658980406890 + 29 0.124333459221378 -0.339033446239882 0.667150138787823 + 29 0.256961207375713 0.456472046593756 0.615759946648267 + 29 0.134689106934913 -0.226896892918471 0.150628395586663 + 29 0.105541757641342 -0.005185187905314 0.541766157641981 + 29 -0.241572810797356 0.386116996827383 0.330226333291241 + 29 0.232989464339437 -0.425154979239823 0.350581481978601 + 29 0.108756927153110 0.273216682676619 -0.017272281826992 + 29 -0.207548731655793 -0.085923689886483 0.442647485191119 + 29 0.509453846401992 -0.123903875356056 0.239150597041317 + 29 -0.094431114874360 0.199775602279366 -0.405632024223965 + 29 0.245722578218214 -0.500656481972497 0.232704752612829 + 29 -0.782523530223188 0.198933008425714 -0.472372796118793 + 29 -0.778119874391377 -0.249260258150425 0.100427361740198 + 29 0.503625052994026 0.316012527415633 -0.282311381127493 + 29 -0.439257877475974 0.361934735732317 0.170440998538629 + 29 -0.410242345909682 -0.295688569729339 -0.195472022342964 + 29 0.679009890049847 0.651055836097886 0.156838119356835 + 29 0.496209158987928 -0.205885289366713 -0.204855961206976 + 29 0.526241396411476 0.126570712287863 0.392335339099821 + 29 -0.643035370393651 -0.333986187643339 0.336389100557179 + 29 -0.350365276771651 0.494965269088227 -0.493018391348703 + 29 0.062907656242326 0.400997617252816 0.328597034130854 + 29 0.171607295768016 -0.360163309855904 -0.812738377325480 + 29 -0.244374780448018 0.151426081723814 0.212845273855392 + 29 -0.103322140046270 0.606516009434481 -0.493168273841219 + 29 0.337579759621608 -0.094308989231325 -0.619617825948751 + 29 -0.047206868664422 0.398325234601990 0.593787794397261 + 29 -0.284900250800631 0.291752504628154 -0.463988992507340 + 29 0.066263966266899 0.228818788439747 0.592090222607159 + 29 0.292430973324147 -0.087644811067743 -0.383476771879960 + 29 0.120123390367892 -0.437553629925546 -0.197447382147852 + 29 -0.145426829925958 0.252615410073304 0.356979426475584 + 29 -0.143569202515627 0.038580438006107 0.181710119734264 + Velocity (bohr/fs) + 29 0.002943406513901 -0.000868448787380 -0.004618539614069 + 29 0.003266109709398 -0.011102506948797 0.001157959298554 + 29 0.001960963257705 0.002500953940348 0.002011964758887 + 29 -0.005866179128888 0.000403314951021 -0.002040346305377 + 29 -0.001868016071884 0.001395846636446 -0.000050083235541 + 29 0.002852041508731 -0.002759424322895 0.005325060344401 + 29 0.001269448894439 0.001992124190321 0.007063182139298 + 29 -0.006926367757878 -0.004745560350008 0.002966969611926 + 29 -0.002827523270880 0.003775254414879 0.001718810284372 + 29 0.003672123938330 -0.000432297850150 -0.001970336451478 + 29 -0.003802311058940 0.000441201738776 0.000896918282760 + 29 0.000547481072622 -0.001097645759306 0.003561744168331 + 29 -0.002539104388502 -0.001444586387403 -0.001266995671925 + 29 0.005510441507681 0.002600096990175 0.001117971834992 + 29 -0.003535747900990 -0.007665616230214 0.003355377065483 + 29 0.004715121173221 0.003231209913108 0.004111262871642 + 29 -0.000720210093953 -0.002126779516360 0.005240662835870 + 29 0.003713060670233 0.003973866589837 0.001087862421117 + 29 -0.000490670060900 0.000763300211964 0.000886761621445 + 29 0.005964677585902 -0.003214717389429 -0.000670206530405 + 29 0.001544836381521 0.001985813199543 0.003332119981638 + 29 -0.000811271637380 -0.002469850075268 0.009404204215576 + 29 0.007207891338126 -0.000172998533356 0.004366769761445 + 29 0.003091186528085 -0.003337961201833 0.004228128995370 + 29 -0.005094276942536 -0.004311277357968 -0.002005938089942 + 29 -0.003143323816268 0.002553345187996 0.003338592265373 + 29 -0.003990984633394 0.007136093852501 0.005959208649893 + 29 0.004317898701654 -0.001421720675612 -0.002810506333255 + 29 0.001444442762568 -0.003725894056992 0.000058596218625 + 29 -0.000983505297820 0.001188861681662 0.005067645524320 + 29 0.000121412251557 0.007828278482969 0.001916133541127 + 29 0.000091481003254 0.004053689564495 -0.003570662932466 + 29 0.000636552064606 0.000388938193009 -0.000472027040002 + 29 -0.001287834677847 0.007543848301281 -0.000423288864973 + 29 -0.002333881780088 -0.002500446020821 0.005896084854899 + 29 -0.000872187804802 -0.003476668645394 -0.001347979915876 + 29 0.002064591082407 -0.006525334516793 0.005308543798872 + 29 0.006453364662942 0.007573005012436 -0.000270523225194 + 29 -0.003200999042826 -0.001175849727273 0.000986353646617 + 29 -0.005770750988851 0.002845273876445 0.008687504549459 + 29 -0.006045469295764 -0.003797350888540 0.000281338953421 + 29 0.000635121761285 -0.000654585610232 -0.000795480743317 + 29 0.002157174168925 -0.000320758202591 0.002863082028484 + 29 0.002242310020245 -0.000855436350837 -0.005408491735349 + 29 -0.004784272090733 0.001695849645115 0.007603095573052 + 29 0.003915205908470 -0.007447250722192 0.003228224452822 + 29 0.006269971652942 0.001405270746861 0.001480779991581 + 29 -0.002469380221312 0.001419172875070 0.003801196623862 + 29 0.003404848359420 -0.002130842378256 0.001979252822740 + 29 0.001075193370633 0.001386071770935 -0.007882907786683 + 29 0.002621383612037 0.000857345441266 0.005608522170234 + 29 0.007342987448929 0.001291859887889 -0.005461477350567 + 29 -0.002630284810301 -0.001723063255988 0.001318626593825 + 29 0.001129878505497 0.003543140849249 -0.001071910855405 + 29 0.005386960293983 0.006046548011802 0.001302358596880 + 29 0.000353369807978 -0.004810332083089 -0.007009376679310 + 29 -0.000976507236805 0.008590633393243 -0.000159310595255 + 29 -0.003031328329904 -0.000804265361032 0.003350574584453 + 29 0.004116313572663 0.001023883213094 0.003115194490272 + 29 0.006140210821889 -0.004358029052684 0.005438570126450 + 29 0.003036699489946 0.000583723022502 -0.005304800116374 + 29 -0.003996569431276 0.001001440352930 0.001086714116863 + 29 -0.000696018875039 -0.003011892527025 -0.001350112527289 + 29 0.004726955226876 -0.003817220705386 0.008133420148138 + 29 -0.005355524446613 0.000589652585126 0.007992081759810 + 29 -0.003737030801918 0.001684011872586 -0.005763072992661 + 29 0.000859901987559 -0.006105131546905 0.001634797592690 + 29 0.003815095986711 -0.005629429094025 -0.002457731812794 + 29 -0.005771781070111 0.002791816670207 0.003520185920711 + 29 -0.008998574898727 0.003389184201806 0.002309986759024 + 29 0.005140631315577 -0.001071108955303 -0.003211930180957 + 29 -0.001596933512752 -0.010280663731660 -0.007343484234360 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459056E+06 + 29 0.1661754135E+03 -0.1678683587E+04 0.1899782707E+02 + 29 0.1662049637E+03 -0.1678747126E+04 0.1899821935E+02 + 29 0.1661763551E+03 -0.1678658074E+04 0.1899943327E+02 + 29 0.1661875330E+03 -0.1678388215E+04 0.1900252157E+02 + 29 0.1662117450E+03 -0.1678496968E+04 0.1900093000E+02 + 29 0.1662128531E+03 -0.1678252132E+04 0.1900298997E+02 + 29 0.1661838145E+03 -0.1678532482E+04 0.1900280489E+02 + 29 0.1661773022E+03 -0.1678922023E+04 0.1899381384E+02 + 29 0.1662422916E+03 -0.1678629802E+04 0.1899909838E+02 + 29 0.1661906104E+03 -0.1678970604E+04 0.1899566755E+02 + 29 0.1661899509E+03 -0.1678407446E+04 0.1900188253E+02 + 29 0.1662469908E+03 -0.1678516422E+04 0.1900058463E+02 + 29 0.1661685975E+03 -0.1678430393E+04 0.1900045168E+02 + 29 0.1662438880E+03 -0.1678263615E+04 0.1900279542E+02 + 29 0.1662302669E+03 -0.1678804035E+04 0.1899671106E+02 + 29 0.1662013104E+03 -0.1678424862E+04 0.1900165586E+02 + 29 0.1662277578E+03 -0.1678510934E+04 0.1900050759E+02 + 29 0.1661446924E+03 -0.1678561784E+04 0.1900222828E+02 + 29 0.1661949907E+03 -0.1678688313E+04 0.1899727427E+02 + 29 0.1661912032E+03 -0.1678701837E+04 0.1899642510E+02 + 29 0.1661965405E+03 -0.1678503372E+04 0.1899959508E+02 + 29 0.1662155764E+03 -0.1678871366E+04 0.1899603715E+02 + 29 0.1662092143E+03 -0.1678638398E+04 0.1900011963E+02 + 29 0.1661945457E+03 -0.1678533929E+04 0.1899961596E+02 + 29 0.1661784966E+03 -0.1678994902E+04 0.1899381555E+02 + 29 0.1662484882E+03 -0.1678180698E+04 0.1900411885E+02 + 29 0.1661986697E+03 -0.1678347139E+04 0.1899925403E+02 + 29 0.1662608293E+03 -0.1678585624E+04 0.1899897564E+02 + 29 0.1662718095E+03 -0.1678052221E+04 0.1900638172E+02 + 29 0.1661754905E+03 -0.1678552222E+04 0.1899722720E+02 + 29 0.1662406478E+03 -0.1678326061E+04 0.1900137510E+02 + 29 0.1661813842E+03 -0.1678368336E+04 0.1900172437E+02 + 29 0.1661636586E+03 -0.1678519535E+04 0.1900134071E+02 + 29 0.1662663235E+03 -0.1678171057E+04 0.1900604521E+02 + 29 0.1662075644E+03 -0.1678552050E+04 0.1899705941E+02 + 29 0.1661625831E+03 -0.1678689296E+04 0.1899699390E+02 + 29 0.1662480578E+03 -0.1678581825E+04 0.1899808039E+02 + 29 0.1662348588E+03 -0.1678560564E+04 0.1900066686E+02 + 29 0.1661860703E+03 -0.1678549510E+04 0.1899652366E+02 + 29 0.1662094751E+03 -0.1678467223E+04 0.1900053841E+02 + 29 0.1661897747E+03 -0.1678445004E+04 0.1900279352E+02 + 29 0.1661789084E+03 -0.1678585359E+04 0.1899815611E+02 + 29 0.1661941647E+03 -0.1678488510E+04 0.1899867636E+02 + 29 0.1662262044E+03 -0.1678376388E+04 0.1900158954E+02 + 29 0.1661911181E+03 -0.1678686051E+04 0.1899804278E+02 + 29 0.1662039999E+03 -0.1678468825E+04 0.1900030920E+02 + 29 0.1662042176E+03 -0.1678370425E+04 0.1900167706E+02 + 29 0.1661500424E+03 -0.1678878109E+04 0.1899548211E+02 + 29 0.1662118228E+03 -0.1678124837E+04 0.1900329510E+02 + 29 0.1662263075E+03 -0.1678398755E+04 0.1899951813E+02 + 29 0.1662919741E+03 -0.1678330560E+04 0.1899995251E+02 + 29 0.1662676351E+03 -0.1678110756E+04 0.1900320472E+02 + 29 0.1662536363E+03 -0.1678325999E+04 0.1899962943E+02 + 29 0.1662301036E+03 -0.1678274102E+04 0.1900121686E+02 + 29 0.1661794709E+03 -0.1678381975E+04 0.1900047809E+02 + 29 0.1662361282E+03 -0.1678099636E+04 0.1900268332E+02 + 29 0.1662056503E+03 -0.1678294827E+04 0.1900076212E+02 + 29 0.1661737887E+03 -0.1678443921E+04 0.1899971915E+02 + 29 0.1662281189E+03 -0.1678569954E+04 0.1899877797E+02 + 29 0.1661802815E+03 -0.1678309753E+04 0.1900244338E+02 + 29 0.1662073330E+03 -0.1678407841E+04 0.1899947261E+02 + 29 0.1661999978E+03 -0.1678618846E+04 0.1899676712E+02 + 29 0.1662165435E+03 -0.1678196887E+04 0.1900494242E+02 + 29 0.1661924517E+03 -0.1678702907E+04 0.1899684278E+02 + 29 0.1662273971E+03 -0.1678319554E+04 0.1900035497E+02 + 29 0.1661991939E+03 -0.1678553741E+04 0.1899751201E+02 + 29 0.1662279654E+03 -0.1678026076E+04 0.1900534082E+02 + 29 0.1662047678E+03 -0.1678324176E+04 0.1899976915E+02 + 29 0.1661931164E+03 -0.1678367965E+04 0.1899990906E+02 + 29 0.1662093675E+03 -0.1678129055E+04 0.1900389880E+02 + 29 0.1662218581E+03 -0.1678630549E+04 0.1899829774E+02 + 29 0.1661676610E+03 -0.1678427396E+04 0.1899913613E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7600000000E+02, Etot,Ep,Ek (eV) = -0.3576751363E+06 -0.3576790504E+06 0.3914115464E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7600000000E+02 0.42057E+03 0.30000E+03 0.27173E+03 0.10000E+03 0.20652E+05 + TOTAL MOMENTUM + 0.16082E+01 -0.14817E+01 0.67236E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.8835099774E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726292E+03 -0.123502E+01 0.100225E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.123504E+01 0.726208E+03 -0.298503E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.100261E+00 -0.298513E+00 0.727656E+03 + Pressure Internal(Hartree/bohr^3) + -0.4627132218E-02 0.7868267194E-05 -0.6386368626E-06 + 0.7868267194E-05 -0.4626592996E-02 0.1901764472E-05 + -0.6386368626E-06 0.1901764472E-05 -0.4635817080E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999626016741892 0.998283369843983 0.995705833765687 1 1 1 + 29 0.156990374332921 0.167905383720118 0.986312294268488 1 1 1 + 29 0.159507864866734 0.988094712526038 0.243755013395894 1 1 1 + 29 0.005288151843996 0.167778058753592 0.260476073469357 1 1 1 + 29 0.978640406092165 0.999324315196506 0.481155887254349 1 1 1 + 29 0.165468134010900 0.154203743799603 0.505135539896161 1 1 1 + 29 0.175337199556690 0.992473672804264 0.741943271820439 1 1 1 + 29 0.000021866523247 0.159102410340766 0.734808209483222 1 1 1 + 29 0.994761940747594 0.317815695131823 0.018169803820692 1 1 1 + 29 0.152343485202217 0.484466216250622 0.020043506117254 1 1 1 + 29 0.167637186824209 0.335625611127982 0.284918379330035 1 1 1 + 29 0.006123152901653 0.510258433825665 0.265737288883871 1 1 1 + 29 0.999270307277396 0.332629554103674 0.503249890396845 1 1 1 + 29 0.164888669177218 0.501060318599943 0.529855391125447 1 1 1 + 29 0.186003236310855 0.329079137802229 0.740629281178414 1 1 1 + 29 0.992526793219298 0.490559366810611 0.765428127411437 1 1 1 + 29 0.993902640602430 0.678386021834362 0.998507752719915 1 1 1 + 29 0.164238935488464 0.829579408155816 0.996375248042070 1 1 1 + 29 0.174576361128971 0.668279444112044 0.276815489080732 1 1 1 + 29 0.999971990204658 0.823442353471252 0.265030050675536 1 1 1 + 29 0.998657031041891 0.660347518470524 0.523039359717467 1 1 1 + 29 0.181058312051585 0.828723628969275 0.510962147950707 1 1 1 + 29 0.158108362682367 0.653421643323537 0.772674037282857 1 1 1 + 29 0.000597166517865 0.848553835187942 0.729852658437122 1 1 1 + 29 0.333666901293170 0.010250579224973 0.015385528896227 1 1 1 + 29 0.505257833835002 0.160238567390557 0.973762339236786 1 1 1 + 29 0.504705585365181 0.003360586180275 0.242974958719335 1 1 1 + 29 0.327153294421195 0.163537689490731 0.270338571902089 1 1 1 + 29 0.345195367386301 0.008044097465195 0.494440150366989 1 1 1 + 29 0.510974876725271 0.176305789147967 0.497089202694693 1 1 1 + 29 0.514233165346565 0.998119197118778 0.722363341026891 1 1 1 + 29 0.343506876661400 0.158849301309800 0.741815079340591 1 1 1 + 29 0.327932836640855 0.316422298535075 0.018793147126470 1 1 1 + 29 0.500835181849920 0.496758409647153 0.016357704807978 1 1 1 + 29 0.504710013742722 0.327357733254709 0.227622761735412 1 1 1 + 29 0.331189867174699 0.501547070235433 0.257646450431893 1 1 1 + 29 0.347599511826668 0.334547941218903 0.502572073047145 1 1 1 + 29 0.496382283385231 0.494355653780523 0.506774832209798 1 1 1 + 29 0.501449754776367 0.337077664082272 0.775238202011267 1 1 1 + 29 0.332106630689327 0.495567834948607 0.798859253299104 1 1 1 + 29 0.336060314781365 0.674850047171856 0.029370540954794 1 1 1 + 29 0.507388011396720 0.829467949020362 0.016445443121797 1 1 1 + 29 0.498330677084453 0.667009186343989 0.274818906402014 1 1 1 + 29 0.334468732787194 0.842495168958398 0.260742913041738 1 1 1 + 29 0.336897692697206 0.654801946155538 0.536342064559091 1 1 1 + 29 0.502179665304175 0.832918391831402 0.502607053983004 1 1 1 + 29 0.497926407856161 0.660954260756416 0.774293805822236 1 1 1 + 29 0.347766653016833 0.834626725036713 0.769562041539699 1 1 1 + 29 0.662871897337802 0.001568874740451 0.981517042764036 1 1 1 + 29 0.838354488881019 0.157507961050597 0.996876871624376 1 1 1 + 29 0.819951328171464 0.008838393158286 0.236573689706937 1 1 1 + 29 0.655534078932815 0.165096846861942 0.236698083509573 1 1 1 + 29 0.676123930550279 0.007485562291030 0.490106437196185 1 1 1 + 29 0.824792465052828 0.177363294145395 0.502181231699522 1 1 1 + 29 0.824733955893389 0.994929775684445 0.741789192313082 1 1 1 + 29 0.678329009694939 0.179194753638711 0.750427053702824 1 1 1 + 29 0.679588570138126 0.336478281581908 0.995384757590809 1 1 1 + 29 0.846616481801001 0.499267701125508 0.023454360493665 1 1 1 + 29 0.820286613571419 0.323339317422477 0.256761655912280 1 1 1 + 29 0.662279313507216 0.505752911568061 0.241173915398926 1 1 1 + 29 0.663937017750850 0.347091748631644 0.510365062310482 1 1 1 + 29 0.835108087385794 0.495700256321507 0.477945781958667 1 1 1 + 29 0.834394580253398 0.339390081919737 0.756399690262180 1 1 1 + 29 0.670556724594861 0.510275796770691 0.745547189651829 1 1 1 + 29 0.672824722819276 0.665225703593660 0.994212313484976 1 1 1 + 29 0.829260707960225 0.843801516157751 0.013405810954928 1 1 1 + 29 0.828479169129733 0.671331338976273 0.241090252863069 1 1 1 + 29 0.666343711242017 0.836168130064626 0.265448295881276 1 1 1 + 29 0.670664564547367 0.661865038439354 0.496667510040377 1 1 1 + 29 0.830799430483682 0.823063944745988 0.498282403436274 1 1 1 + 29 0.835222136722919 0.672928115224989 0.762902089414807 1 1 1 + 29 0.663455872039441 0.827038916878380 0.750352530714401 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000373983258108 -0.001716630156016 -0.004294166234313 1 1 1 + 29 0.156990374332921 0.167905383720118 -0.013687705731512 1 1 1 + 29 0.159507864866733 -0.011905287473962 0.243755013395894 1 1 1 + 29 0.005288151843995 0.167778058753592 0.260476073469357 1 1 1 + 29 -0.021359593907836 -0.000675684803495 0.481155887254349 1 1 1 + 29 0.165468134010899 0.154203743799602 0.505135539896161 1 1 1 + 29 0.175337199556690 -0.007526327195735 0.741943271820439 1 1 1 + 29 0.000021866523248 0.159102410340766 0.734808209483223 1 1 1 + 29 -0.005238059252406 0.317815695131822 0.018169803820692 1 1 1 + 29 0.152343485202218 0.484466216250622 0.020043506117254 1 1 1 + 29 0.167637186824209 0.335625611127982 0.284918379330035 1 1 1 + 29 0.006123152901653 0.510258433825666 0.265737288883871 1 1 1 + 29 -0.000729692722604 0.332629554103675 0.503249890396844 1 1 1 + 29 0.164888669177218 0.501060318599944 0.529855391125448 1 1 1 + 29 0.186003236310855 0.329079137802230 0.740629281178414 1 1 1 + 29 -0.007473206780702 0.490559366810611 0.765428127411437 1 1 1 + 29 -0.006097359397568 0.678386021834361 -0.001492247280084 1 1 1 + 29 0.164238935488465 0.829579408155817 -0.003624751957930 1 1 1 + 29 0.174576361128970 0.668279444112044 0.276815489080732 1 1 1 + 29 -0.000028009795343 0.823442353471253 0.265030050675536 1 1 1 + 29 -0.001342968958108 0.660347518470526 0.523039359717466 1 1 1 + 29 0.181058312051585 0.828723628969275 0.510962147950706 1 1 1 + 29 0.158108362682366 0.653421643323536 0.772674037282856 1 1 1 + 29 0.000597166517864 0.848553835187943 0.729852658437122 1 1 1 + 29 0.333666901293170 0.010250579224973 0.015385528896227 1 1 1 + 29 0.505257833835002 0.160238567390556 -0.026237660763213 1 1 1 + 29 0.504705585365181 0.003360586180274 0.242974958719336 1 1 1 + 29 0.327153294421195 0.163537689490730 0.270338571902089 1 1 1 + 29 0.345195367386301 0.008044097465196 0.494440150366988 1 1 1 + 29 0.510974876725271 0.176305789147966 0.497089202694694 1 1 1 + 29 0.514233165346565 -0.001880802881222 0.722363341026891 1 1 1 + 29 0.343506876661399 0.158849301309800 0.741815079340592 1 1 1 + 29 0.327932836640854 0.316422298535075 0.018793147126469 1 1 1 + 29 0.500835181849921 0.496758409647154 0.016357704807978 1 1 1 + 29 0.504710013742722 0.327357733254709 0.227622761735412 1 1 1 + 29 0.331189867174699 0.501547070235434 0.257646450431892 1 1 1 + 29 0.347599511826668 0.334547941218902 0.502572073047144 1 1 1 + 29 0.496382283385232 0.494355653780523 0.506774832209798 1 1 1 + 29 0.501449754776367 0.337077664082272 0.775238202011266 1 1 1 + 29 0.332106630689327 0.495567834948606 0.798859253299103 1 1 1 + 29 0.336060314781365 0.674850047171856 0.029370540954793 1 1 1 + 29 0.507388011396719 0.829467949020361 0.016445443121797 1 1 1 + 29 0.498330677084453 0.667009186343989 0.274818906402014 1 1 1 + 29 0.334468732787193 0.842495168958398 0.260742913041738 1 1 1 + 29 0.336897692697205 0.654801946155537 0.536342064559091 1 1 1 + 29 0.502179665304175 0.832918391831402 0.502607053983004 1 1 1 + 29 0.497926407856161 0.660954260756417 0.774293805822235 1 1 1 + 29 0.347766653016833 0.834626725036713 0.769562041539698 1 1 1 + 29 0.662871897337801 0.001568874740451 -0.018482957235964 1 1 1 + 29 0.838354488881020 0.157507961050597 -0.003123128375624 1 1 1 + 29 0.819951328171465 0.008838393158286 0.236573689706938 1 1 1 + 29 0.655534078932815 0.165096846861942 0.236698083509573 1 1 1 + 29 0.676123930550280 0.007485562291030 0.490106437196185 1 1 1 + 29 0.824792465052828 0.177363294145394 0.502181231699522 1 1 1 + 29 0.824733955893389 -0.005070224315555 0.741789192313082 1 1 1 + 29 0.678329009694939 0.179194753638711 0.750427053702822 1 1 1 + 29 0.679588570138126 0.336478281581908 -0.004615242409191 1 1 1 + 29 0.846616481801001 0.499267701125508 0.023454360493664 1 1 1 + 29 0.820286613571420 0.323339317422478 0.256761655912280 1 1 1 + 29 0.662279313507216 0.505752911568061 0.241173915398927 1 1 1 + 29 0.663937017750851 0.347091748631644 0.510365062310483 1 1 1 + 29 0.835108087385794 0.495700256321507 0.477945781958667 1 1 1 + 29 0.834394580253398 0.339390081919738 0.756399690262182 1 1 1 + 29 0.670556724594860 0.510275796770691 0.745547189651828 1 1 1 + 29 0.672824722819275 0.665225703593661 -0.005787686515024 1 1 1 + 29 0.829260707960225 0.843801516157750 0.013405810954928 1 1 1 + 29 0.828479169129733 0.671331338976273 0.241090252863069 1 1 1 + 29 0.666343711242016 0.836168130064626 0.265448295881276 1 1 1 + 29 0.670664564547368 0.661865038439354 0.496667510040377 1 1 1 + 29 0.830799430483682 0.823063944745988 0.498282403436274 1 1 1 + 29 0.835222136722918 0.672928115224988 0.762902089414807 1 1 1 + 29 0.663455872039440 0.827038916878379 0.750352530714401 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.057897915335555 0.115038248397640 -0.109064079334676 + 29 -0.557097107895497 0.512223701612082 -0.373745343286073 + 29 -0.105883404297376 -0.626388632581749 -0.523853645508840 + 29 0.378718509269939 0.348093232835710 0.190922157726637 + 29 -0.675036484115534 -0.157407522070812 -0.212650323003578 + 29 0.031189349273946 -0.193864014453494 0.006062614145490 + 29 0.020286838226323 -0.400980740147624 -0.529533006473173 + 29 0.304347274823919 -0.136657595046413 -0.373662704939084 + 29 -0.046425354189268 -0.805703734403711 0.432885572024094 + 29 -0.565006754386266 -0.356359075716985 0.345708599819168 + 29 -0.125656836295226 0.147495093723922 0.676709594811715 + 29 0.016871090722700 0.305550802453542 0.090361444166437 + 29 0.056751025310439 -0.066179790957304 -0.258987775438119 + 29 -0.336184089809869 0.181210557240254 0.584389847334777 + 29 0.985276997308559 0.283335073580334 -0.389050060184706 + 29 -0.365687335146597 -0.266220921004696 0.173351976065103 + 29 -0.271800622995918 0.403564540612434 -0.272650381641105 + 29 -0.191092207492466 -0.210482775329511 -0.139100526912512 + 29 0.234195274575818 0.086461140941947 0.422500475248059 + 29 -0.137905912049465 -0.190642771861255 0.234038907995136 + 29 -0.073780159932530 -0.368534387162747 0.294843963443470 + 29 0.327591657858698 -0.132656577037830 -0.254367747648552 + 29 -0.582819258467472 -0.607106240478901 -0.016913819231362 + 29 -0.018661663006871 0.829117231853560 -0.659005278328714 + 29 0.179485048154552 0.479919122806634 0.586897672354738 + 29 0.135701782376662 -0.155783384946466 -0.778067372331323 + 29 0.135945232547599 0.069152159549848 -0.334813297040663 + 29 -0.266807837976293 -0.268729440898380 0.665566597464426 + 29 0.387865295035726 0.832007263566030 -0.309686342064343 + 29 0.085171226795701 0.166253791005829 -0.226122716360369 + 29 0.352698101306886 -0.360693613716160 -0.790905523042819 + 29 0.392127674288935 -0.302679012254007 -0.227003684943359 + 29 0.048761151353021 -0.406500847314224 0.252106698152023 + 29 -0.017621846285137 -0.536745075196327 0.159195820384457 + 29 0.189638763769388 -0.140949501182628 -0.804697585162146 + 29 -0.013471734523840 0.335959635210826 -0.028636079006716 + 29 0.378816204961783 0.085199618746614 -0.068674763975464 + 29 -0.384878537571275 -0.409240497353260 -0.110385723295648 + 29 0.033470471061952 -0.098307306690337 0.757746575629831 + 29 0.100061676091712 -0.317809113297969 0.697636576781545 + 29 0.228527672100875 0.440276480766437 0.612449366653305 + 29 0.138889269576963 -0.239958712320834 0.138425332396460 + 29 0.129282545626121 -0.001116991860143 0.562724815526952 + 29 -0.231345429577616 0.385188221609502 0.294426353706265 + 29 0.203027599504290 -0.413557146197487 0.368831034543666 + 29 0.139646132594423 0.233484395361180 -0.014803106948316 + 29 -0.168803985894224 -0.075335227935168 0.454593511202658 + 29 0.482241976985743 -0.117801482722627 0.248326431170163 + 29 -0.071144266853704 0.196608912533578 -0.394365042759273 + 29 0.258610726381326 -0.497688330284634 0.190687908992432 + 29 -0.773838651667632 0.203553577937028 -0.434105732476043 + 29 -0.748803144670950 -0.246629651150757 0.079006966449183 + 29 0.493877920867605 0.307230072142770 -0.272819277092230 + 29 -0.430243324470109 0.390172965939399 0.172642143793031 + 29 -0.379174186935513 -0.252556109087842 -0.182784609800473 + 29 0.694408948472883 0.621450559322531 0.118041133352087 + 29 0.499441506410126 -0.164381580234519 -0.202392089756554 + 29 0.506962639998396 0.118923496136439 0.412486347602321 + 29 -0.633762433171048 -0.332494119280915 0.365724146860382 + 29 -0.307035413755300 0.478185874853235 -0.472126868751755 + 29 0.086335008710238 0.405039250499288 0.298795360840918 + 29 0.146154545291120 -0.368595390579317 -0.828554943164300 + 29 -0.256075834666543 0.131497977946665 0.204538708839618 + 29 -0.094229082383412 0.584898784513392 -0.466193297682756 + 29 0.303119385410610 -0.096702602938704 -0.597916322468331 + 29 -0.070998424832005 0.416049230002138 0.566048766605160 + 29 -0.288860100477902 0.249076291927571 -0.469812110400226 + 29 0.089435888989203 0.198090357754890 0.594972479205729 + 29 0.263507623779200 -0.050952875490466 -0.376478129786461 + 29 0.061608243712549 -0.428206073306404 -0.182838720221965 + 29 -0.116012347097110 0.257295336773290 0.326576411425030 + 29 -0.155808539206342 -0.028624579596751 0.132369107234256 + Velocity (bohr/fs) + 29 0.003252035777062 -0.000987257441549 -0.005042111567293 + 29 0.003757035222600 -0.012351102021034 0.001382950392677 + 29 0.002186590182287 0.002935309563530 0.002365300372035 + 29 -0.006558797777631 0.000339188640002 -0.002298661568364 + 29 -0.001849698316553 0.001582936398387 0.000008602450072 + 29 0.003124782038925 -0.002971918528585 0.005849326726631 + 29 0.001388042361132 0.002308760355931 0.007918230297714 + 29 -0.007701714369812 -0.005172362489903 0.003372380827675 + 29 -0.003094575542813 0.004390283159442 0.001757441760553 + 29 0.004205321450847 -0.000366270670077 -0.002271750328665 + 29 -0.004140030435838 0.000442192062424 0.000780321396927 + 29 0.000595277142759 -0.001298019339915 0.003884077464663 + 29 -0.002807194316860 -0.001568017262562 -0.001316222274145 + 29 0.006154044649988 0.002804249348413 0.001050067798373 + 29 -0.004178756592263 -0.008506409040590 0.003802420587006 + 29 0.005289656087444 0.003630817106470 0.004462978509331 + 29 -0.000710748097698 -0.002457767786808 0.005838914130378 + 29 0.004136451453137 0.004428814870510 0.001235238394724 + 29 -0.000610494283757 0.000812629581578 0.000845180835132 + 29 0.006595531518685 -0.003474362595899 -0.000809244468822 + 29 0.001717955373953 0.002292218819728 0.003570741230568 + 29 -0.000991370200954 -0.002673035533652 0.010406645445582 + 29 0.008093971284230 -0.000009067638927 0.004798658822658 + 29 0.003402922256128 -0.003916631121847 0.004843500760686 + 29 -0.005651376897398 -0.004879694793417 -0.002379689677237 + 29 -0.003494109837557 0.002852980223010 0.003900419727679 + 29 -0.004427045838909 0.007818952495714 0.006647707665643 + 29 0.004824351335094 -0.001480737314078 -0.003288306115866 + 29 0.001470560857515 -0.004341361549067 0.000156284874596 + 29 -0.001108749391699 0.001255531861183 0.005636328958084 + 29 0.000026125292503 0.008710116601605 0.002341672880523 + 29 -0.000018326224707 0.004545540430228 -0.003855877733452 + 29 0.000685827944635 0.000550384516397 -0.000595424716336 + 29 -0.001410889297644 0.008449199745990 -0.000517114483763 + 29 -0.002621265617456 -0.002705987966365 0.006719362186718 + 29 -0.000954911243280 -0.003919079971393 -0.001475088573995 + 29 0.002153971891070 -0.007196792562112 0.005852730474446 + 29 0.007205524009208 0.008442644962634 -0.000265320714412 + 29 -0.003527282263715 -0.001264493917394 0.000854848547278 + 29 -0.006369334328060 0.003222601188391 0.009332419533201 + 29 -0.006710231389244 -0.004303965371254 0.000124048734416 + 29 0.000656115349943 -0.000648399013371 -0.000916836944388 + 29 0.002332971341740 -0.000351204204081 0.002977098989967 + 29 0.002532944167772 -0.001055232096393 -0.006031851298439 + 29 -0.005318149089620 0.001988044986245 0.008238992235396 + 29 0.004261027991663 -0.008252405033230 0.003549015505512 + 29 0.006940283738554 0.001567079339043 0.001490691299278 + 29 -0.002860306953536 0.001594448084986 0.004099883068944 + 29 0.003763016246894 -0.002399049433673 0.002293360387514 + 29 0.001104534173087 0.001671969675322 -0.008718165644868 + 29 0.003112161272305 0.000880690609262 0.006293870230515 + 29 0.008291464488153 0.001492925096691 -0.006023024463080 + 29 -0.003037834051662 -0.001985497327771 0.001531226420729 + 29 0.001371312394544 0.003776747141463 -0.001228453389876 + 29 0.006033006854727 0.006720859458033 0.001486749391788 + 29 0.000181277870015 -0.005472638366608 -0.007736788249667 + 29 -0.001221913364836 0.009487165669558 -0.000113618700728 + 29 -0.003483502376762 -0.000919926330327 0.003557400714114 + 29 0.004711338211371 0.001224391265270 0.003314438691040 + 29 0.006840115849979 -0.004931017619158 0.006116112470674 + 29 0.003311459383698 0.000519559201194 -0.005918423089961 + 29 -0.004435554034774 0.001209123728771 0.001440065991575 + 29 -0.000688832054200 -0.003349258803930 -0.001545065322209 + 29 0.005219336902507 -0.004370122652355 0.009073852032697 + 29 -0.005976114550464 0.000676109426210 0.008957531035478 + 29 -0.004085006641797 0.001726284735603 -0.006501674245585 + 29 0.001030407376224 -0.006784060913081 0.001935326845169 + 29 0.004165070149512 -0.006244655689169 -0.002876918130788 + 29 -0.006420357369280 0.003085924027307 0.003979087417626 + 29 -0.009906663045452 0.003851185813881 0.002593305106112 + 29 0.005683115905548 -0.001252677966046 -0.003629164109337 + 29 -0.001708182540356 -0.011288387427067 -0.008109495748529 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459049E+06 + 29 0.1661773825E+03 -0.1678681365E+04 0.1899788641E+02 + 29 0.1662024663E+03 -0.1678774226E+04 0.1899832091E+02 + 29 0.1661752738E+03 -0.1678645537E+04 0.1899928546E+02 + 29 0.1661857167E+03 -0.1678378236E+04 0.1900248573E+02 + 29 0.1662105959E+03 -0.1678506124E+04 0.1900100735E+02 + 29 0.1662087420E+03 -0.1678271788E+04 0.1900297752E+02 + 29 0.1661858366E+03 -0.1678517247E+04 0.1900284553E+02 + 29 0.1661771308E+03 -0.1678901950E+04 0.1899386427E+02 + 29 0.1662385322E+03 -0.1678629341E+04 0.1899905509E+02 + 29 0.1661913251E+03 -0.1678945624E+04 0.1899584201E+02 + 29 0.1661879932E+03 -0.1678428497E+04 0.1900191424E+02 + 29 0.1662451197E+03 -0.1678526025E+04 0.1900053630E+02 + 29 0.1661678406E+03 -0.1678431017E+04 0.1900041205E+02 + 29 0.1662414543E+03 -0.1678271983E+04 0.1900280698E+02 + 29 0.1662277028E+03 -0.1678826027E+04 0.1899679181E+02 + 29 0.1661974011E+03 -0.1678438462E+04 0.1900162398E+02 + 29 0.1662252903E+03 -0.1678523629E+04 0.1900054262E+02 + 29 0.1661462655E+03 -0.1678559189E+04 0.1900227423E+02 + 29 0.1661954106E+03 -0.1678689968E+04 0.1899736341E+02 + 29 0.1661884429E+03 -0.1678727292E+04 0.1899645574E+02 + 29 0.1661956873E+03 -0.1678499716E+04 0.1899959471E+02 + 29 0.1662133123E+03 -0.1678880330E+04 0.1899603963E+02 + 29 0.1662096527E+03 -0.1678609230E+04 0.1900022679E+02 + 29 0.1661933006E+03 -0.1678556078E+04 0.1899971444E+02 + 29 0.1661791950E+03 -0.1678979125E+04 0.1899395827E+02 + 29 0.1662454577E+03 -0.1678185674E+04 0.1900400383E+02 + 29 0.1661945368E+03 -0.1678346752E+04 0.1899903719E+02 + 29 0.1662587704E+03 -0.1678587208E+04 0.1899901885E+02 + 29 0.1662697310E+03 -0.1678056094E+04 0.1900631679E+02 + 29 0.1661775057E+03 -0.1678531086E+04 0.1899733275E+02 + 29 0.1662362437E+03 -0.1678310733E+04 0.1900114987E+02 + 29 0.1661850049E+03 -0.1678357917E+04 0.1900186066E+02 + 29 0.1661642296E+03 -0.1678509884E+04 0.1900135643E+02 + 29 0.1662616705E+03 -0.1678163798E+04 0.1900587855E+02 + 29 0.1662033502E+03 -0.1678546709E+04 0.1899696264E+02 + 29 0.1661610327E+03 -0.1678702133E+04 0.1899700873E+02 + 29 0.1662447509E+03 -0.1678596868E+04 0.1899816096E+02 + 29 0.1662287087E+03 -0.1678551454E+04 0.1900036672E+02 + 29 0.1661847862E+03 -0.1678559565E+04 0.1899647764E+02 + 29 0.1662117011E+03 -0.1678469168E+04 0.1900065123E+02 + 29 0.1661895592E+03 -0.1678439634E+04 0.1900283980E+02 + 29 0.1661774190E+03 -0.1678595598E+04 0.1899810159E+02 + 29 0.1661943875E+03 -0.1678472382E+04 0.1899863160E+02 + 29 0.1662226315E+03 -0.1678370392E+04 0.1900145692E+02 + 29 0.1661912328E+03 -0.1678695660E+04 0.1899818938E+02 + 29 0.1662024546E+03 -0.1678474491E+04 0.1900023007E+02 + 29 0.1662046492E+03 -0.1678342132E+04 0.1900157681E+02 + 29 0.1661498134E+03 -0.1678886255E+04 0.1899560585E+02 + 29 0.1662075072E+03 -0.1678127947E+04 0.1900322536E+02 + 29 0.1662248277E+03 -0.1678388395E+04 0.1899948236E+02 + 29 0.1662884158E+03 -0.1678334474E+04 0.1899995446E+02 + 29 0.1662634880E+03 -0.1678124410E+04 0.1900313082E+02 + 29 0.1662511923E+03 -0.1678339882E+04 0.1899960654E+02 + 29 0.1662349321E+03 -0.1678263393E+04 0.1900131228E+02 + 29 0.1661802158E+03 -0.1678384270E+04 0.1900054899E+02 + 29 0.1662344345E+03 -0.1678134137E+04 0.1900282208E+02 + 29 0.1662016009E+03 -0.1678299531E+04 0.1900070244E+02 + 29 0.1661757926E+03 -0.1678431059E+04 0.1899977337E+02 + 29 0.1662313719E+03 -0.1678551505E+04 0.1899884993E+02 + 29 0.1661806077E+03 -0.1678288171E+04 0.1900242675E+02 + 29 0.1662078113E+03 -0.1678414609E+04 0.1899954333E+02 + 29 0.1662012168E+03 -0.1678619010E+04 0.1899679473E+02 + 29 0.1662151529E+03 -0.1678200847E+04 0.1900491790E+02 + 29 0.1661891607E+03 -0.1678693263E+04 0.1899673557E+02 + 29 0.1662250155E+03 -0.1678309692E+04 0.1900027306E+02 + 29 0.1661960777E+03 -0.1678567405E+04 0.1899749330E+02 + 29 0.1662265042E+03 -0.1678023306E+04 0.1900526689E+02 + 29 0.1662041136E+03 -0.1678319962E+04 0.1899974894E+02 + 29 0.1661951573E+03 -0.1678350526E+04 0.1900009010E+02 + 29 0.1662065131E+03 -0.1678144524E+04 0.1900385760E+02 + 29 0.1662190546E+03 -0.1678622116E+04 0.1899818263E+02 + 29 0.1661676499E+03 -0.1678427221E+04 0.1899918468E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7700000000E+02, Etot,Ep,Ek (eV) = -0.3576743718E+06 -0.3576791420E+06 0.4770177193E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7700000000E+02 0.51255E+03 0.30000E+03 0.27486E+03 0.10000E+03 0.21164E+05 + TOTAL MOMENTUM + 0.17572E+01 -0.16180E+01 0.73445E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7961014331E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726504E+03 -0.117143E+01 0.654867E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.117143E+01 0.726365E+03 -0.280523E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.655095E-01 -0.280568E+00 0.727865E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628476882E-02 0.7463063253E-05 -0.4172814676E-06 + 0.7463063253E-05 -0.4627592081E-02 0.1787322659E-05 + -0.4172814676E-06 0.1787322659E-05 -0.4637152511E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999791826382908 0.998232352052602 0.995322299185087 1 1 1 + 29 0.157185357731543 0.167273602482261 0.986421721381399 1 1 1 + 29 0.159619819143984 0.988248385533796 0.243940960402771 1 1 1 + 29 0.004951911735156 0.167792878040231 0.260298700396670 1 1 1 + 29 0.978551043989801 0.999405926493288 0.481158772607828 1 1 1 + 29 0.165626848717678 0.154053940830668 0.505581739025966 1 1 1 + 29 0.175407656399192 0.992593903083634 0.742552928038142 1 1 1 + 29 0.999628015108213 0.158840288625481 0.735069415344542 1 1 1 + 29 0.994604868875009 0.318044624085700 0.018299346723211 1 1 1 + 29 0.152561324608502 0.484450077280686 0.019866563678732 1 1 1 + 29 0.167427494706435 0.335647071183413 0.284970818973168 1 1 1 + 29 0.006153311989763 0.510190278733522 0.266032669614648 1 1 1 + 29 0.999127131177134 0.332550264084412 0.503152186617879 1 1 1 + 29 0.165204025496021 0.501201682003309 0.529929378246174 1 1 1 + 29 0.185783811137227 0.328644504843561 0.740923457356353 1 1 1 + 29 0.992798391180417 0.490745897818664 0.765766804314429 1 1 1 + 29 0.993868389915067 0.678258194683149 0.998956078971534 1 1 1 + 29 0.164450659060094 0.829806137419519 0.996470946165829 1 1 1 + 29 0.174543673578616 0.668320171874462 0.276875541720007 1 1 1 + 29 0.000308415831801 0.823266972681916 0.264965857741356 1 1 1 + 29 0.998744925273652 0.660466680674486 0.523308691657103 1 1 1 + 29 0.181005599723107 0.828588600060660 0.511758768481501 1 1 1 + 29 0.158524111070828 0.653425424671396 0.773040318651028 1 1 1 + 29 0.000770376358302 0.848348833506855 0.730229091473037 1 1 1 + 29 0.333378206696879 0.009999034446746 0.015197823244949 1 1 1 + 29 0.505079168118585 0.160384764305988 0.974068069826845 1 1 1 + 29 0.504479466957078 0.003757790492808 0.243485641860665 1 1 1 + 29 0.327400535068031 0.163464254150375 0.270080720552842 1 1 1 + 29 0.345267452593169 0.007817472949378 0.494455320008145 1 1 1 + 29 0.510917888325445 0.176368486203337 0.497521585402850 1 1 1 + 29 0.514232029425899 0.998564731643962 0.722550284717221 1 1 1 + 29 0.343503204308137 0.159082611749483 0.741523282365461 1 1 1 + 29 0.327967378471453 0.316453132878705 0.018745077752010 1 1 1 + 29 0.500763544343197 0.497191903692405 0.016316583867984 1 1 1 + 29 0.504575365709161 0.327221086271630 0.228143837043984 1 1 1 + 29 0.331141392621962 0.501345390257484 0.257534211670041 1 1 1 + 29 0.347706419921523 0.334181302572069 0.503019315272470 1 1 1 + 29 0.496751460330496 0.494787923415979 0.506755747183808 1 1 1 + 29 0.501270116251198 0.337014036378956 0.775295478107032 1 1 1 + 29 0.331781974364564 0.495733963784584 0.799563938797587 1 1 1 + 29 0.335717422011514 0.674628062171712 0.029373585177828 1 1 1 + 29 0.507420412157032 0.829436647016221 0.016374043877179 1 1 1 + 29 0.498448433226533 0.666991331201642 0.275040139609512 1 1 1 + 29 0.334599180067432 0.842438805993121 0.260279638774447 1 1 1 + 29 0.336625782214753 0.654905952095682 0.536966775820525 1 1 1 + 29 0.502395413840347 0.832497026388166 0.502877974189601 1 1 1 + 29 0.498280584190738 0.661034491998407 0.774402769984696 1 1 1 + 29 0.347617802109439 0.834708645068169 0.769872230904055 1 1 1 + 29 0.663063789034629 0.001445480357909 0.981696143926138 1 1 1 + 29 0.838408860488450 0.157596478689307 0.996209737787581 1 1 1 + 29 0.820115026612775 0.008881764381795 0.237058418333924 1 1 1 + 29 0.655961032139886 0.165174503501070 0.236237740740719 1 1 1 + 29 0.675965968946054 0.007382428958843 0.490226118803096 1 1 1 + 29 0.824865219345634 0.177552660471513 0.502085699633638 1 1 1 + 29 0.825043456408920 0.995273376933313 0.741904536871167 1 1 1 + 29 0.678333377219830 0.178912061522646 0.749835553590127 1 1 1 + 29 0.679522931011801 0.336961966519539 0.995378210797100 1 1 1 + 29 0.846435761176747 0.499220080778399 0.023721441492329 1 1 1 + 29 0.820530670476533 0.323403915927316 0.257010690781026 1 1 1 + 29 0.662629361083881 0.505498768520485 0.241645480899068 1 1 1 + 29 0.664104841874808 0.347115343978677 0.509910396024534 1 1 1 + 29 0.834881464889685 0.495764330569811 0.478064334004694 1 1 1 + 29 0.834361334372735 0.339218812993310 0.756279668575681 1 1 1 + 29 0.670822848992149 0.510049436237400 0.746244347777115 1 1 1 + 29 0.672518647442034 0.665260767642707 0.994901977881798 1 1 1 + 29 0.829053432501760 0.843886411038967 0.012903845280907 1 1 1 + 29 0.828533596305281 0.670984547492496 0.241242829424912 1 1 1 + 29 0.666554930046907 0.835849130106142 0.265222570538100 1 1 1 + 29 0.670336170904815 0.662022350771697 0.496975032878990 1 1 1 + 29 0.830295127265655 0.823262816122767 0.498482171015815 1 1 1 + 29 0.835512002072222 0.672862603501944 0.762621786355509 1 1 1 + 29 0.663370079272531 0.826464966955571 0.749732445439855 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000208173617093 -0.001767647947398 -0.004677700814913 1 1 1 + 29 0.157185357731543 0.167273602482261 -0.013578278618600 1 1 1 + 29 0.159619819143984 -0.011751614466205 0.243940960402772 1 1 1 + 29 0.004951911735155 0.167792878040231 0.260298700396670 1 1 1 + 29 -0.021448956010200 -0.000594073506712 0.481158772607827 1 1 1 + 29 0.165626848717677 0.154053940830667 0.505581739025966 1 1 1 + 29 0.175407656399192 -0.007406096916366 0.742552928038143 1 1 1 + 29 -0.000371984891787 0.158840288625481 0.735069415344543 1 1 1 + 29 -0.005395131124991 0.318044624085700 0.018299346723211 1 1 1 + 29 0.152561324608502 0.484450077280686 0.019866563678732 1 1 1 + 29 0.167427494706435 0.335647071183413 0.284970818973168 1 1 1 + 29 0.006153311989763 0.510190278733523 0.266032669614648 1 1 1 + 29 -0.000872868822867 0.332550264084412 0.503152186617878 1 1 1 + 29 0.165204025496021 0.501201682003310 0.529929378246175 1 1 1 + 29 0.185783811137228 0.328644504843563 0.740923457356353 1 1 1 + 29 -0.007201608819583 0.490745897818663 0.765766804314430 1 1 1 + 29 -0.006131610084932 0.678258194683148 -0.001043921028465 1 1 1 + 29 0.164450659060096 0.829806137419520 -0.003529053834172 1 1 1 + 29 0.174543673578615 0.668320171874461 0.276875541720007 1 1 1 + 29 0.000308415831800 0.823266972681916 0.264965857741356 1 1 1 + 29 -0.001255074726347 0.660466680674488 0.523308691657103 1 1 1 + 29 0.181005599723108 0.828588600060660 0.511758768481500 1 1 1 + 29 0.158524111070827 0.653425424671396 0.773040318651027 1 1 1 + 29 0.000770376358301 0.848348833506855 0.730229091473037 1 1 1 + 29 0.333378206696879 0.009999034446746 0.015197823244950 1 1 1 + 29 0.505079168118585 0.160384764305988 -0.025931930173154 1 1 1 + 29 0.504479466957078 0.003757790492807 0.243485641860665 1 1 1 + 29 0.327400535068031 0.163464254150375 0.270080720552842 1 1 1 + 29 0.345267452593170 0.007817472949379 0.494455320008145 1 1 1 + 29 0.510917888325444 0.176368486203336 0.497521585402851 1 1 1 + 29 0.514232029425899 -0.001435268356038 0.722550284717221 1 1 1 + 29 0.343503204308136 0.159082611749483 0.741523282365462 1 1 1 + 29 0.327967378471452 0.316453132878705 0.018745077752009 1 1 1 + 29 0.500763544343198 0.497191903692405 0.016316583867985 1 1 1 + 29 0.504575365709161 0.327221086271631 0.228143837043984 1 1 1 + 29 0.331141392621962 0.501345390257484 0.257534211670040 1 1 1 + 29 0.347706419921523 0.334181302572068 0.503019315272470 1 1 1 + 29 0.496751460330497 0.494787923415979 0.506755747183808 1 1 1 + 29 0.501270116251198 0.337014036378956 0.775295478107032 1 1 1 + 29 0.331781974364564 0.495733963784584 0.799563938797586 1 1 1 + 29 0.335717422011514 0.674628062171712 0.029373585177827 1 1 1 + 29 0.507420412157032 0.829436647016221 0.016374043877179 1 1 1 + 29 0.498448433226533 0.666991331201642 0.275040139609512 1 1 1 + 29 0.334599180067431 0.842438805993120 0.260279638774447 1 1 1 + 29 0.336625782214753 0.654905952095681 0.536966775820525 1 1 1 + 29 0.502395413840347 0.832497026388166 0.502877974189601 1 1 1 + 29 0.498280584190738 0.661034491998408 0.774402769984696 1 1 1 + 29 0.347617802109438 0.834708645068169 0.769872230904054 1 1 1 + 29 0.663063789034628 0.001445480357909 -0.018303856073861 1 1 1 + 29 0.838408860488450 0.157596478689306 -0.003790262212419 1 1 1 + 29 0.820115026612776 0.008881764381795 0.237058418333925 1 1 1 + 29 0.655961032139885 0.165174503501070 0.236237740740719 1 1 1 + 29 0.675965968946055 0.007382428958843 0.490226118803096 1 1 1 + 29 0.824865219345634 0.177552660471513 0.502085699633638 1 1 1 + 29 0.825043456408920 -0.004726623066686 0.741904536871168 1 1 1 + 29 0.678333377219830 0.178912061522647 0.749835553590125 1 1 1 + 29 0.679522931011801 0.336961966519539 -0.004621789202900 1 1 1 + 29 0.846435761176747 0.499220080778398 0.023721441492329 1 1 1 + 29 0.820530670476533 0.323403915927316 0.257010690781026 1 1 1 + 29 0.662629361083881 0.505498768520484 0.241645480899068 1 1 1 + 29 0.664104841874808 0.347115343978677 0.509910396024534 1 1 1 + 29 0.834881464889685 0.495764330569811 0.478064334004694 1 1 1 + 29 0.834361334372735 0.339218812993311 0.756279668575682 1 1 1 + 29 0.670822848992149 0.510049436237400 0.746244347777115 1 1 1 + 29 0.672518647442033 0.665260767642707 -0.005098022118201 1 1 1 + 29 0.829053432501761 0.843886411038966 0.012903845280907 1 1 1 + 29 0.828533596305280 0.670984547492496 0.241242829424912 1 1 1 + 29 0.666554930046906 0.835849130106143 0.265222570538101 1 1 1 + 29 0.670336170904816 0.662022350771697 0.496975032878990 1 1 1 + 29 0.830295127265655 0.823262816122767 0.498482171015815 1 1 1 + 29 0.835512002072222 0.672862603501944 0.762621786355509 1 1 1 + 29 0.663370079272530 0.826464966955570 0.749732445439855 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.036702621809981 0.118614583014258 -0.139811155493417 + 29 -0.529859838907216 0.454815282554894 -0.382387920804178 + 29 -0.093732418655518 -0.615775708769660 -0.528848717512742 + 29 0.348143328773486 0.355391606589353 0.183161606401940 + 29 -0.690628914257323 -0.132775342987120 -0.218774691117462 + 29 0.052488267850271 -0.205676523850121 0.042397702409043 + 29 0.022689974328129 -0.390618237670317 -0.494112869671602 + 29 0.259885379538847 -0.163916736604705 -0.353728060711652 + 29 -0.079747103765625 -0.783520832616947 0.439597876011217 + 29 -0.540141666410111 -0.349701284430754 0.314798960922416 + 29 -0.148286634746842 0.164890601672556 0.667874866103174 + 29 0.013348433594638 0.301783450633416 0.097508770461424 + 29 0.038666434000229 -0.075904975332546 -0.279839978740637 + 29 -0.313792122397573 0.211165991300392 0.570968348033159 + 29 0.983775524152589 0.247596591379346 -0.379118469329475 + 29 -0.347097438433215 -0.243916330874197 0.184455920876042 + 29 -0.284024939399182 0.394288312325306 -0.253245622008433 + 29 -0.172319340764010 -0.189672518052384 -0.148091547528118 + 29 0.222476961033972 0.089360596745429 0.411941367146648 + 29 -0.097888116217551 -0.206089243223912 0.212188217076640 + 29 -0.077050531979892 -0.360121301170461 0.304826147624568 + 29 0.314546374233849 -0.143353196184260 -0.219013459782252 + 29 -0.543969975226301 -0.619552959831896 -0.019660451265320 + 29 0.004692837517225 0.813223196386864 -0.639394809404185 + 29 0.142788664898807 0.461781372529099 0.580256165946408 + 29 0.116510494811680 -0.135747999685172 -0.767646266020002 + 29 0.102954397171303 0.103833703976522 -0.298780911317141 + 29 -0.240008568660562 -0.276913780886333 0.646845429561192 + 29 0.394261374625238 0.827119528148659 -0.316982068265688 + 29 0.058716602606020 0.169288101980969 -0.188268187565851 + 29 0.345596786107210 -0.307320902495515 -0.786978720457514 + 29 0.389110458372241 -0.272128110717271 -0.255801034256673 + 29 0.060158230056569 -0.396729331710425 0.240130626514060 + 29 -0.037065016910254 -0.498536730532168 0.130217828678908 + 29 0.177091958894485 -0.162499815430846 -0.775911670311491 + 29 -0.022186863151721 0.329762971832799 -0.056461943546500 + 29 0.390142865909714 0.034434621360968 -0.042251220381654 + 29 -0.349778622837008 -0.371838920203152 -0.121480864767161 + 29 0.014066243735000 -0.119158752042826 0.758454861274371 + 29 0.071968821859584 -0.292397835906395 0.726416995217556 + 29 0.196736188254702 0.422825044628300 0.606259445235502 + 29 0.140935047195181 -0.251392559956765 0.125164425344274 + 29 0.154341337185789 0.006933310561698 0.589769036955049 + 29 -0.216741427129362 0.385519176426254 0.256845710867377 + 29 0.164603761204564 -0.399570987057259 0.388462153707332 + 29 0.175919889275779 0.189853317808836 -0.012471733404027 + 29 -0.125499130821508 -0.062686760297435 0.466746373699058 + 29 0.451999131920400 -0.111561566034710 0.258028419799373 + 29 -0.047598209160148 0.188690642720491 -0.382903564298838 + 29 0.272313027457757 -0.489494091018088 0.146508310740638 + 29 -0.763637622626142 0.211962522377542 -0.397430943066691 + 29 -0.714965249025897 -0.245760940698422 0.054981316162633 + 29 0.480668370791407 0.298531637915181 -0.261238055905690 + 29 -0.417515603754328 0.417711166260996 0.173946745079192 + 29 -0.342945902494254 -0.206130038112159 -0.166995660740251 + 29 0.711409194136924 0.590296147278315 0.074956829783491 + 29 0.499729441005433 -0.114097688749995 -0.197727883853531 + 29 0.486388927277464 0.113074336912835 0.434537789238240 + 29 -0.623476343193270 -0.332511696324829 0.393353721331087 + 29 -0.259157537552507 0.459598637662509 -0.449005673429669 + 29 0.113876076125012 0.411072579478951 0.263619879094356 + 29 0.117348774934996 -0.378004161191004 -0.846682799380791 + 29 -0.267794882127306 0.109339004067130 0.194761500630337 + 29 -0.084375178733352 0.564913657051363 -0.439768038811188 + 29 0.265019161876452 -0.094495980644356 -0.577327759343498 + 29 -0.094876138438979 0.430800378875614 0.537313512011901 + 29 -0.292258194831094 0.201888979878779 -0.480368750743077 + 29 0.113973467507389 0.162236870917792 0.592776815918108 + 29 0.231334563919777 -0.011041618683206 -0.370487081684850 + 29 -0.005327451511369 -0.417498014904048 -0.164688784387642 + 29 -0.083767972862585 0.262188820114833 0.295627267064382 + 29 -0.171249400210483 -0.100961747994671 0.075756574901340 + Velocity (bohr/fs) + 29 0.003566834514357 -0.001113583846704 -0.005470821055387 + 29 0.004267460143628 -0.013637914766525 0.001624273670579 + 29 0.002418667350185 0.003393074546440 0.002741939801206 + 29 -0.007274153572800 0.000264952351320 -0.002567284598237 + 29 -0.001815695546016 0.001772808816759 0.000074151985319 + 29 0.003401059652979 -0.003186657127733 0.006382731715548 + 29 0.001509894558921 0.002640983454244 0.008803789877421 + 29 -0.008498305204751 -0.005605351902489 0.003793281694652 + 29 -0.003361682812341 0.005034629364220 0.001788935045814 + 29 0.004759913843152 -0.000294151120101 -0.002580876374234 + 29 -0.004481594062816 0.000436178522206 0.000650635612407 + 29 0.000645765412842 -0.001509158210799 0.004214901342945 + 29 -0.003080997046892 -0.001691629795147 -0.001357011501512 + 29 0.006820447277679 0.003004564832164 0.000973717598538 + 29 -0.004860560436833 -0.009372383004685 0.004269192395247 + 29 0.005885586735186 0.004042997874958 0.004821806064980 + 29 -0.000693019453308 -0.002804702957328 0.006457564165274 + 29 0.004573347523181 0.004898250378697 0.001392522680752 + 29 -0.000735468748033 0.000861354637420 0.000798059715311 + 29 0.007240576363978 -0.003735965818894 -0.000951022523316 + 29 0.001899392234055 0.002613465492283 0.003810793325811 + 29 -0.001179388007859 -0.002878688329269 0.011439628501996 + 29 0.009011256579586 0.000174208577774 0.005247709222009 + 29 0.003719565735343 -0.004525167998068 0.005486088776087 + 29 -0.006222129537813 -0.005472089855596 -0.002774837669828 + 29 -0.003854941129698 0.003160450696793 0.004492954998024 + 29 -0.004872114295046 0.008515727966808 0.007357282860580 + 29 0.005346357201345 -0.001535710417141 -0.003789243865843 + 29 0.001489098523023 -0.004991677632992 0.000264790228708 + 29 -0.001232832621666 0.001321223230706 0.006219516904357 + 29 -0.000076269815608 0.009615495472612 0.002794955049633 + 29 -0.000137279475469 0.005051979606390 -0.004139827042812 + 29 0.000732873828799 0.000721819096729 -0.000724344347276 + 29 -0.001533095726539 0.009385585616144 -0.000608352912308 + 29 -0.002918604688034 -0.002910568182917 0.007577702143905 + 29 -0.001037825677505 -0.004381258577407 -0.001598664682704 + 29 0.002237656577483 -0.007879979663939 0.006410373038887 + 29 0.007981829542876 0.009340270652776 -0.000255043637062 + 29 -0.003860459220987 -0.001348736181313 0.000706292924765 + 29 -0.006983900254209 0.003612068668633 0.009981313364208 + 29 -0.007394316754874 -0.004831346023720 -0.000047405974873 + 29 0.000674762938218 -0.000634584387304 -0.001041147435744 + 29 0.002506047698130 -0.000384540524967 0.003079302549110 + 29 0.002834330384594 -0.001268450445359 -0.006672144149731 + 29 -0.005864907958614 0.002293854374536 0.008886892683599 + 29 0.004607528645040 -0.009078751083561 0.003881160171486 + 29 0.007625977396715 0.001732647562311 0.001490194618593 + 29 -0.003264921642611 0.001776255879382 0.004402852110943 + 29 0.004128670685712 -0.002678635173362 0.002622009095148 + 29 0.001126942496843 0.001974687385421 -0.009574634630675 + 29 0.003630598019939 0.000899730117478 0.007000448706691 + 29 0.009277583538310 0.001704827578828 -0.006599869554532 + 29 -0.003464907911582 -0.002259946736606 0.001752923194469 + 29 0.001625312398642 0.004004589547288 -0.001394025623278 + 29 0.006699049809250 0.007410943712034 0.001676676050911 + 29 -0.000012970919591 -0.006160374129201 -0.008480900957407 + 29 -0.001484829828947 0.010405903586534 -0.000064065299362 + 29 -0.003954593851871 -0.001039780623718 0.003759093293825 + 29 0.005335531797717 0.001437380538899 0.003506873459837 + 29 0.007557359631783 -0.005527568906231 0.006819707843364 + 29 0.003587501400590 0.000445090691427 -0.006549903806259 + 29 -0.004885101810470 0.001432948500883 0.001824620922933 + 29 -0.000673873850598 -0.003694993522437 -0.001747815028769 + 29 0.005728590270103 -0.004946652141887 0.010048566971972 + 29 -0.006613786973272 0.000767302938400 0.009961911687749 + 29 -0.004437704692759 0.001758745531589 -0.007268260381323 + 29 0.001212874852371 -0.007478828292981 0.002256834080961 + 29 0.004519535064075 -0.006875959267763 -0.003321118360255 + 29 -0.007088091724320 0.003380474359729 0.004459006811925 + 29 -0.010830826228551 0.004334102837486 0.002885177374733 + 29 0.006238416777431 -0.001446439951320 -0.004058012599902 + 29 -0.001816987764166 -0.012312371809631 -0.008890330006581 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459056E+06 + 29 0.1661793872E+03 -0.1678666021E+04 0.1899784222E+02 + 29 0.1662000130E+03 -0.1678808375E+04 0.1899840311E+02 + 29 0.1661743512E+03 -0.1678649398E+04 0.1899926538E+02 + 29 0.1661839999E+03 -0.1678377529E+04 0.1900249691E+02 + 29 0.1662090979E+03 -0.1678500975E+04 0.1900098213E+02 + 29 0.1662045613E+03 -0.1678299968E+04 0.1900297855E+02 + 29 0.1661883434E+03 -0.1678502869E+04 0.1900288530E+02 + 29 0.1661775752E+03 -0.1678895514E+04 0.1899404324E+02 + 29 0.1662345520E+03 -0.1678639928E+04 0.1899904002E+02 + 29 0.1661929549E+03 -0.1678952390E+04 0.1899624589E+02 + 29 0.1661856695E+03 -0.1678440366E+04 0.1900185871E+02 + 29 0.1662428041E+03 -0.1678532304E+04 0.1900042871E+02 + 29 0.1661669912E+03 -0.1678425399E+04 0.1900033785E+02 + 29 0.1662394245E+03 -0.1678309301E+04 0.1900300396E+02 + 29 0.1662245688E+03 -0.1678834653E+04 0.1899671536E+02 + 29 0.1661931009E+03 -0.1678453661E+04 0.1900159122E+02 + 29 0.1662224340E+03 -0.1678529312E+04 0.1900048230E+02 + 29 0.1661477192E+03 -0.1678539350E+04 0.1900221179E+02 + 29 0.1661956635E+03 -0.1678687938E+04 0.1899738721E+02 + 29 0.1661853856E+03 -0.1678736656E+04 0.1899635788E+02 + 29 0.1661946783E+03 -0.1678492131E+04 0.1899958320E+02 + 29 0.1662112543E+03 -0.1678907084E+04 0.1899614155E+02 + 29 0.1662104723E+03 -0.1678592118E+04 0.1900043715E+02 + 29 0.1661913433E+03 -0.1678549733E+04 0.1899960498E+02 + 29 0.1661804226E+03 -0.1678974348E+04 0.1899420369E+02 + 29 0.1662423693E+03 -0.1678200040E+04 0.1900396949E+02 + 29 0.1661905674E+03 -0.1678362890E+04 0.1899897205E+02 + 29 0.1662561049E+03 -0.1678571687E+04 0.1899897103E+02 + 29 0.1662673488E+03 -0.1678066802E+04 0.1900628554E+02 + 29 0.1661803102E+03 -0.1678516454E+04 0.1899751680E+02 + 29 0.1662317383E+03 -0.1678304275E+04 0.1900100628E+02 + 29 0.1661885657E+03 -0.1678322959E+04 0.1900184757E+02 + 29 0.1661650111E+03 -0.1678501842E+04 0.1900141159E+02 + 29 0.1662568611E+03 -0.1678171164E+04 0.1900577740E+02 + 29 0.1661986582E+03 -0.1678539097E+04 0.1899686090E+02 + 29 0.1661589816E+03 -0.1678701556E+04 0.1899688347E+02 + 29 0.1662409262E+03 -0.1678595221E+04 0.1899811527E+02 + 29 0.1662226293E+03 -0.1678564892E+04 0.1900019007E+02 + 29 0.1661833014E+03 -0.1678568265E+04 0.1899642438E+02 + 29 0.1662138428E+03 -0.1678446156E+04 0.1900066032E+02 + 29 0.1661895219E+03 -0.1678438311E+04 0.1900289671E+02 + 29 0.1661757037E+03 -0.1678601789E+04 0.1899800268E+02 + 29 0.1661949367E+03 -0.1678465396E+04 0.1899864404E+02 + 29 0.1662193398E+03 -0.1678391162E+04 0.1900143731E+02 + 29 0.1661912827E+03 -0.1678701430E+04 0.1899828630E+02 + 29 0.1662003026E+03 -0.1678453438E+04 0.1900000297E+02 + 29 0.1662058475E+03 -0.1678335395E+04 0.1900163348E+02 + 29 0.1661490473E+03 -0.1678870843E+04 0.1899558757E+02 + 29 0.1662033790E+03 -0.1678149761E+04 0.1900328367E+02 + 29 0.1662232674E+03 -0.1678370447E+04 0.1899937534E+02 + 29 0.1662847710E+03 -0.1678348689E+04 0.1900004983E+02 + 29 0.1662590606E+03 -0.1678143207E+04 0.1900306577E+02 + 29 0.1662481479E+03 -0.1678337223E+04 0.1899947185E+02 + 29 0.1662397146E+03 -0.1678226236E+04 0.1900125309E+02 + 29 0.1661813147E+03 -0.1678377923E+04 0.1900058530E+02 + 29 0.1662318417E+03 -0.1678134253E+04 0.1900273471E+02 + 29 0.1661976258E+03 -0.1678310969E+04 0.1900066551E+02 + 29 0.1661782974E+03 -0.1678429434E+04 0.1899992272E+02 + 29 0.1662349958E+03 -0.1678535782E+04 0.1899897925E+02 + 29 0.1661813765E+03 -0.1678274641E+04 0.1900245277E+02 + 29 0.1662083221E+03 -0.1678419378E+04 0.1899957695E+02 + 29 0.1662025275E+03 -0.1678616761E+04 0.1899682251E+02 + 29 0.1662134089E+03 -0.1678194353E+04 0.1900483084E+02 + 29 0.1661858978E+03 -0.1678696468E+04 0.1899672323E+02 + 29 0.1662225244E+03 -0.1678310350E+04 0.1900027305E+02 + 29 0.1661928603E+03 -0.1678580332E+04 0.1899745348E+02 + 29 0.1662249570E+03 -0.1678023771E+04 0.1900524029E+02 + 29 0.1662039362E+03 -0.1678325728E+04 0.1899987414E+02 + 29 0.1661975682E+03 -0.1678327123E+04 0.1900030010E+02 + 29 0.1662032838E+03 -0.1678138053E+04 0.1900372017E+02 + 29 0.1662163349E+03 -0.1678621256E+04 0.1899814490E+02 + 29 0.1661682207E+03 -0.1678423328E+04 0.1899925201E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7800000000E+02, Etot,Ep,Ek (eV) = -0.3576735408E+06 -0.3576792315E+06 0.5690651770E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7800000000E+02 0.61146E+03 0.30000E+03 0.27917E+03 0.10000E+03 0.21776E+05 + TOTAL MOMENTUM + 0.19033E+01 -0.17517E+01 0.79525E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.6680201151E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726651E+03 -0.107202E+01 0.415864E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.107199E+01 0.726496E+03 -0.281129E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.416113E-01 -0.281136E+00 0.728033E+03 + Pressure Internal(Hartree/bohr^3) + -0.4629414340E-02 0.6829628924E-05 -0.2650217086E-06 + 0.6829628924E-05 -0.4628427533E-02 0.1791066109E-05 + -0.2650217086E-06 0.1791066109E-05 -0.4638221808E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999972739877966 0.998175121120345 0.994908126347981 1 1 1 + 29 0.157405203548606 0.166579675852729 0.986549131690566 1 1 1 + 29 0.159742977520657 0.988424544886620 0.244154819146472 1 1 1 + 29 0.004581049417772 0.167803814114484 0.260101734417385 1 1 1 + 29 0.978463906831732 0.999496645544363 0.481166699450202 1 1 1 + 29 0.165798742583882 0.153893976764303 0.506066214173966 1 1 1 + 29 0.175483972661667 0.992730396255237 0.743226963686439 1 1 1 + 29 0.999195767353229 0.158557527985668 0.735361312740419 1 1 1 + 29 0.994435159899621 0.318305098964578 0.018430650728568 1 1 1 + 29 0.152806184620566 0.484437622549840 0.019667185231035 1 1 1 + 29 0.167201542181371 0.335668010960242 0.285013249341133 1 1 1 + 29 0.006185926155699 0.510111732299263 0.266351869041425 1 1 1 + 29 0.998970811196478 0.332465114967154 0.503052022813587 1 1 1 + 29 0.165551667939853 0.501352384894847 0.529997370134308 1 1 1 + 29 0.185530753286775 0.328168071697315 0.741251777583766 1 1 1 + 29 0.993098916507396 0.490952376605908 0.766131201123012 1 1 1 + 29 0.993835273900319 0.678113383616580 0.999449338412958 1 1 1 + 29 0.164683499257601 0.830055554925659 0.996578293555809 1 1 1 + 29 0.174504868036208 0.668363174259870 0.276931855188896 1 1 1 + 29 0.000675828673696 0.823079189500573 0.264891380864629 1 1 1 + 29 0.998841666249769 0.660601566968669 0.523595016368007 1 1 1 + 29 0.180943666668658 0.828443798816997 0.512630174818970 1 1 1 + 29 0.158984324583224 0.653438577707281 0.773439212478678 1 1 1 + 29 0.000958736277101 0.848113954830938 0.730652592060717 1 1 1 + 29 0.333062063513979 0.009718650942915 0.014980926265334 1 1 1 + 29 0.504883104569462 0.160545786963707 0.974417462753541 1 1 1 + 29 0.504231979219202 0.004188378973778 0.244047733546483 1 1 1 + 29 0.327673000543798 0.163388406890210 0.269786057405878 1 1 1 + 29 0.345340118960209 0.007558868863696 0.494478759769021 1 1 1 + 29 0.510855036123999 0.176434221981102 0.497996078412053 1 1 1 + 29 0.514225751346967 0.999053895583690 0.722770876998672 1 1 1 + 29 0.343493532064093 0.159340391716561 0.741211445862794 1 1 1 + 29 0.328004077487954 0.316492464779090 0.018687529550434 1 1 1 + 29 0.500686153416987 0.497670759145179 0.016269000091480 1 1 1 + 29 0.504426303420216 0.327074804140931 0.228727676180275 1 1 1 + 29 0.331088982714780 0.501121178956263 0.257413347089103 1 1 1 + 29 0.347817028872351 0.333781947941031 0.503506777741671 1 1 1 + 29 0.497158177237208 0.495263598323359 0.506737643970763 1 1 1 + 29 0.501074489110859 0.336946556783451 0.775341187486290 1 1 1 + 29 0.331427743068267 0.495918955184620 0.800314641371290 1 1 1 + 29 0.335341531590260 0.674380404008413 0.029363628628944 1 1 1 + 29 0.507453603428282 0.829406262646076 0.016293632082099 1 1 1 + 29 0.498574283765265 0.666971806113359 0.275267903446502 1 1 1 + 29 0.334744251013694 0.842371866036830 0.259770039166618 1 1 1 + 29 0.336327579541686 0.655024926049681 0.537637873751585 1 1 1 + 29 0.502627551735386 0.832035868957225 0.503172970913343 1 1 1 + 29 0.498667710203656 0.661122687128342 0.774511093006196 1 1 1 + 29 0.347449278082167 0.834799390464977 0.770204027039207 1 1 1 + 29 0.663273235174532 0.001308491259253 0.981899361264918 1 1 1 + 29 0.838464036165904 0.157699915513380 0.995480781898649 1 1 1 + 29 0.820304249599759 0.008925853691343 0.237594434089556 1 1 1 + 29 0.656435929816741 0.165262568922278 0.235735748085650 1 1 1 + 29 0.675787115446445 0.007265878474268 0.490362033169941 1 1 1 + 29 0.824950457639725 0.177752570362426 0.501977967039811 1 1 1 + 29 0.825385153909228 0.995650175140814 0.742033670593282 1 1 1 + 29 0.678327748824018 0.178595918949614 0.749190442683370 1 1 1 + 29 0.679444233513380 0.337489813659070 0.995375416147541 1 1 1 + 29 0.846232065541514 0.499166626630116 0.024002478696394 1 1 1 + 29 0.820805267383386 0.323479041619429 0.257272997618314 1 1 1 + 29 0.663013945691979 0.505215590305099 0.242168305725015 1 1 1 + 29 0.664285749863673 0.347135014793768 0.509410012456244 1 1 1 + 29 0.834633218755655 0.495839549691036 0.478211832269944 1 1 1 + 29 0.834329074647838 0.339030900764370 0.756144839116601 1 1 1 + 29 0.671113586645998 0.509794944985503 0.747012384058610 1 1 1 + 29 0.672181812992239 0.665300291209108 0.995664872573894 1 1 1 + 29 0.828829329694188 0.843972479448539 0.012346016609381 1 1 1 + 29 0.828597069685754 0.670604340628169 0.241419324727911 1 1 1 + 29 0.666783044035480 0.835499735119125 0.264964039363976 1 1 1 + 29 0.669975548731931 0.662193645967038 0.497317683528683 1 1 1 + 29 0.829746592730454 0.823485252132644 0.498703094840713 1 1 1 + 29 0.835828557744275 0.672787510385026 0.762310385405608 1 1 1 + 29 0.663279247165687 0.825842061753996 0.749056220321445 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000027260122035 -0.001824878879655 -0.005091873652019 1 1 1 + 29 0.157405203548606 0.166579675852730 -0.013450868309434 1 1 1 + 29 0.159742977520656 -0.011575455113381 0.244154819146472 1 1 1 + 29 0.004581049417771 0.167803814114484 0.260101734417386 1 1 1 + 29 -0.021536093168269 -0.000503354455638 0.481166699450201 1 1 1 + 29 0.165798742583881 0.153893976764302 0.506066214173966 1 1 1 + 29 0.175483972661667 -0.007269603744763 0.743226963686440 1 1 1 + 29 -0.000804232646771 0.158557527985668 0.735361312740419 1 1 1 + 29 -0.005564840100379 0.318305098964578 0.018430650728568 1 1 1 + 29 0.152806184620566 0.484437622549840 0.019667185231035 1 1 1 + 29 0.167201542181371 0.335668010960242 0.285013249341133 1 1 1 + 29 0.006185926155699 0.510111732299264 0.266351869041425 1 1 1 + 29 -0.001029188803522 0.332465114967155 0.503052022813586 1 1 1 + 29 0.165551667939853 0.501352384894848 0.529997370134309 1 1 1 + 29 0.185530753286776 0.328168071697316 0.741251777583766 1 1 1 + 29 -0.006901083492604 0.490952376605907 0.766131201123012 1 1 1 + 29 -0.006164726099680 0.678113383616579 -0.000550661587041 1 1 1 + 29 0.164683499257603 0.830055554925660 -0.003421706444192 1 1 1 + 29 0.174504868036208 0.668363174259870 0.276931855188896 1 1 1 + 29 0.000675828673695 0.823079189500573 0.264891380864629 1 1 1 + 29 -0.001158333750230 0.660601566968671 0.523595016368007 1 1 1 + 29 0.180943666668659 0.828443798816997 0.512630174818969 1 1 1 + 29 0.158984324583223 0.653438577707280 0.773439212478678 1 1 1 + 29 0.000958736277100 0.848113954830938 0.730652592060717 1 1 1 + 29 0.333062063513978 0.009718650942914 0.014980926265335 1 1 1 + 29 0.504883104569462 0.160545786963706 -0.025582537246458 1 1 1 + 29 0.504231979219202 0.004188378973777 0.244047733546483 1 1 1 + 29 0.327673000543797 0.163388406890209 0.269786057405878 1 1 1 + 29 0.345340118960210 0.007558868863697 0.494478759769021 1 1 1 + 29 0.510855036123999 0.176434221981102 0.497996078412054 1 1 1 + 29 0.514225751346967 -0.000946104416310 0.722770876998672 1 1 1 + 29 0.343493532064092 0.159340391716562 0.741211445862795 1 1 1 + 29 0.328004077487954 0.316492464779090 0.018687529550433 1 1 1 + 29 0.500686153416988 0.497670759145180 0.016269000091480 1 1 1 + 29 0.504426303420216 0.327074804140932 0.228727676180276 1 1 1 + 29 0.331088982714780 0.501121178956263 0.257413347089102 1 1 1 + 29 0.347817028872350 0.333781947941030 0.503506777741670 1 1 1 + 29 0.497158177237210 0.495263598323359 0.506737643970763 1 1 1 + 29 0.501074489110860 0.336946556783451 0.775341187486290 1 1 1 + 29 0.331427743068267 0.495918955184620 0.800314641371290 1 1 1 + 29 0.335341531590260 0.674380404008413 0.029363628628944 1 1 1 + 29 0.507453603428282 0.829406262646075 0.016293632082099 1 1 1 + 29 0.498574283765265 0.666971806113359 0.275267903446501 1 1 1 + 29 0.334744251013693 0.842371866036830 0.259770039166618 1 1 1 + 29 0.336327579541686 0.655024926049679 0.537637873751585 1 1 1 + 29 0.502627551735386 0.832035868957225 0.503172970913343 1 1 1 + 29 0.498667710203655 0.661122687128343 0.774511093006195 1 1 1 + 29 0.347449278082166 0.834799390464977 0.770204027039206 1 1 1 + 29 0.663273235174531 0.001308491259253 -0.018100638735081 1 1 1 + 29 0.838464036165904 0.157699915513379 -0.004519218101351 1 1 1 + 29 0.820304249599759 0.008925853691343 0.237594434089556 1 1 1 + 29 0.656435929816740 0.165262568922278 0.235735748085650 1 1 1 + 29 0.675787115446447 0.007265878474268 0.490362033169941 1 1 1 + 29 0.824950457639725 0.177752570362425 0.501977967039812 1 1 1 + 29 0.825385153909228 -0.004349824859185 0.742033670593282 1 1 1 + 29 0.678327748824019 0.178595918949615 0.749190442683368 1 1 1 + 29 0.679444233513381 0.337489813659071 -0.004624583852459 1 1 1 + 29 0.846232065541514 0.499166626630116 0.024002478696394 1 1 1 + 29 0.820805267383386 0.323479041619429 0.257272997618314 1 1 1 + 29 0.663013945691978 0.505215590305099 0.242168305725016 1 1 1 + 29 0.664285749863674 0.347135014793768 0.509410012456244 1 1 1 + 29 0.834633218755655 0.495839549691036 0.478211832269944 1 1 1 + 29 0.834329074647837 0.339030900764371 0.756144839116602 1 1 1 + 29 0.671113586645997 0.509794944985502 0.747012384058610 1 1 1 + 29 0.672181812992238 0.665300291209108 -0.004335127426105 1 1 1 + 29 0.828829329694189 0.843972479448537 0.012346016609381 1 1 1 + 29 0.828597069685754 0.670604340628169 0.241419324727911 1 1 1 + 29 0.666783044035479 0.835499735119125 0.264964039363976 1 1 1 + 29 0.669975548731932 0.662193645967038 0.497317683528682 1 1 1 + 29 0.829746592730453 0.823485252132644 0.498703094840712 1 1 1 + 29 0.835828557744275 0.672787510385026 0.762310385405607 1 1 1 + 29 0.663279247165686 0.825842061753995 0.749056220321444 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.012963565119707 0.126429710814778 -0.173930919883112 + 29 -0.500132074863294 0.388498731254312 -0.389298720849501 + 29 -0.080068604242815 -0.606592505824338 -0.537367476858407 + 29 0.314777582728164 0.361462846942320 0.170801509848175 + 29 -0.708080162135452 -0.107329422425048 -0.224986823037891 + 29 0.074226963379117 -0.215565729142969 0.082508492086370 + 29 0.027673148742309 -0.379591272542118 -0.455089003247979 + 29 0.210899667842753 -0.196303254361108 -0.332081583912388 + 29 -0.115096093251607 -0.756797089343170 0.444159720238519 + 29 -0.508529021472782 -0.343075647584046 0.278578882201129 + 29 -0.172155439767044 0.183910975869516 0.656725295318682 + 29 0.008732938964135 0.297361835092099 0.104473669479784 + 29 0.017928100131427 -0.090371853948115 -0.301149353461033 + 29 -0.289392521520835 0.243619865959352 0.559144361401754 + 29 0.983354438596192 0.208889632383375 -0.365897889902134 + 29 -0.321082451693824 -0.220134936454668 0.196112028733431 + 29 -0.299371340347078 0.381859947760720 -0.227365763207468 + 29 -0.153075311153840 -0.169068753188441 -0.158686160917291 + 29 0.210517444804550 0.093035857024938 0.401585279190156 + 29 -0.057031273418004 -0.225035638144674 0.188595295944146 + 29 -0.082690070167801 -0.349687347144057 0.313191186530869 + 29 0.299059573552962 -0.152684084573444 -0.172056622585737 + 29 -0.500091506434384 -0.630315348005194 -0.021851121910584 + 29 0.032567110923182 0.795599287239709 -0.615231441912798 + 29 0.100232137174088 0.444149007026649 0.569945162260478 + 29 0.093045013755741 -0.116132116186372 -0.758544376192562 + 29 0.061103240553698 0.145409629553445 -0.252777855469058 + 29 -0.210234853800486 -0.281278295806637 0.625007657953088 + 29 0.402497251230779 0.822625292820190 -0.326280172339907 + 29 0.029284865174107 0.172829198541855 -0.146916615533000 + 29 0.342258495200345 -0.245932307726001 -0.780129912481103 + 29 0.385055002316937 -0.239142734060782 -0.287760705117631 + 29 0.072216613225762 -0.388162864145157 0.230464876894421 + 29 -0.055868835917073 -0.448374336082707 0.099939342384477 + 29 0.159424827364005 -0.185841421086371 -0.742564098195026 + 29 -0.030951128586249 0.322507431719612 -0.085606029363892 + 29 0.400821037130651 -0.020772687640047 -0.011366965429966 + 29 -0.308993662722590 -0.327741454588920 -0.132737052983045 + 29 -0.005008361221273 -0.140284995547896 0.757261042942241 + 29 0.038651965978862 -0.266803798453346 0.767074255541969 + 29 0.163861131207961 0.401572953271142 0.599625793047162 + 29 0.145804619936017 -0.266185507777126 0.112343119322025 + 29 0.180616900076181 0.012394601806080 0.615464262339381 + 29 -0.205602662949827 0.383501806548705 0.214461511769544 + 29 0.120291440169344 -0.385037459239010 0.413417723054221 + 29 0.210235479246192 0.140625898904677 -0.007921292170425 + 29 -0.081600657196752 -0.049310612120834 0.476965224471277 + 29 0.417292934189392 -0.102855650905695 0.270434053594941 + 29 -0.021765660607555 0.182689087066299 -0.372033626461844 + 29 0.283673990487669 -0.482057907661051 0.094445112361540 + 29 -0.750447052655523 0.219705677777581 -0.353043930183955 + 29 -0.677690522075237 -0.245051859636314 0.026598879089622 + 29 0.469094019609020 0.289582941015225 -0.248444837238987 + 29 -0.404220318617619 0.447590831246353 0.174097304972876 + 29 -0.303577487264873 -0.154949625460375 -0.148115914342835 + 29 0.727248323011383 0.549370075795741 0.019858875640517 + 29 0.502865416058256 -0.057171471221820 -0.190672474751300 + 29 0.465207619926201 0.103220781830919 0.458376667215060 + 29 -0.610462051115851 -0.331725384630481 0.425568810414322 + 29 -0.209013680921791 0.439113087254716 -0.419188191964560 + 29 0.142213118439312 0.416822900779220 0.226003326593976 + 29 0.086054993899422 -0.386437359421485 -0.865934354863360 + 29 -0.280764154419244 0.084048395375208 0.185873742972467 + 29 -0.073608430223671 0.540824284169549 -0.411192313893163 + 29 0.217659002248972 -0.093639843237359 -0.550565916657232 + 29 -0.121982374877447 0.451035234954814 0.507905974943519 + 29 -0.298201651707469 0.151254571887652 -0.487535679969526 + 29 0.140944331597004 0.125942253460307 0.592843539457206 + 29 0.192657975430958 0.031809797786966 -0.360128849482278 + 29 -0.078507811610179 -0.405657826952223 -0.149200965628474 + 29 -0.047110434011355 0.265137285627584 0.260970373091871 + 29 -0.185986319623704 -0.183422972097262 0.007379162434533 + Velocity (bohr/fs) + 29 0.003869982856252 -0.001242523836079 -0.005877532491260 + 29 0.004775169069657 -0.014894640082018 0.001874241309405 + 29 0.002645167804337 0.003857030947941 0.003128579534573 + 29 -0.007976304205781 0.000179813724545 -0.002833025163742 + 29 -0.001757253081815 0.001955667390714 0.000146602801815 + 29 0.003664110213390 -0.003387925916445 0.006893264182241 + 29 0.001627555713249 0.002975026205844 0.009675536785713 + 29 -0.009273243527167 -0.006016273033139 0.004210251684320 + 29 -0.003611289556613 0.005682192908054 0.001805213266906 + 29 0.005311243115304 -0.000215030821115 -0.002883515029983 + 29 -0.004805287241901 0.000420227468885 0.000506670251989 + 29 0.000696006880325 -0.001723802006760 0.004534182093524 + 29 -0.003344899582369 -0.001807039908899 -0.001382715675021 + 29 0.007476055686613 0.003185724493217 0.000885597656258 + 29 -0.005557462265043 -0.010217655063703 0.004734466464016 + 29 0.006473396488710 0.004447538794359 0.005164722890090 + 29 -0.000663312157667 -0.003153207072510 0.007064771999478 + 29 0.005001143121011 0.005357966152783 0.001553813250194 + 29 -0.000861140876004 0.000905517858693 0.000742677344304 + 29 0.007864042088346 -0.003981301436352 -0.001089753639213 + 29 0.002080738600503 0.002936202166312 0.004034409135750 + 29 -0.001368851006961 -0.003073130300945 0.012446522816936 + 29 0.009914377702437 0.000375396337965 0.005689001165395 + 29 0.004022389363803 -0.005140727231642 0.006128397524730 + 29 -0.006774318749862 -0.006061138953744 -0.003176753280320 + 29 -0.004205865727019 0.003460118577530 0.005093497333956 + 29 -0.005300575242170 0.009184530666155 0.008049687047888 + 29 0.005856897117023 -0.001579636749252 -0.004293440406859 + 29 0.001493515780837 -0.005652029612717 0.000382854538253 + 29 -0.001348195650719 0.001379650290518 0.006785259816304 + 29 -0.000185366512975 0.010495382133990 0.003260829132052 + 29 -0.000264330197100 0.005547230726031 -0.004401847652982 + 29 0.000773858433344 0.000898936922882 -0.000854712163865 + 29 -0.001646319964141 0.010305227168843 -0.000693179704307 + 29 -0.003210866668494 -0.003099838540271 0.008432849405402 + 29 -0.001115932817297 -0.004841966833104 -0.001709984091147 + 29 0.002305002876499 -0.008535353154218 0.006949870762589 + 29 0.008742034021635 0.010219201201015 -0.000238206456370 + 29 -0.004181884777212 -0.001421796687958 0.000538387342448 + 29 -0.007579466162428 0.003995097586457 0.010585724021990 + 29 -0.008061259698724 -0.005355088962355 -0.000231508926995 + 29 0.000687865745000 -0.000609866181136 -0.001162955620351 + 29 0.002663778668370 -0.000419310735265 0.003154533650841 + 29 0.003132428691238 -0.001488518360401 -0.007295752751654 + 29 -0.006393736282826 0.002601267875362 0.009503898825717 + 29 0.004931844822284 -0.009880851171925 0.004205995646663 + 29 0.008289193198790 0.001893035698636 0.001472746365462 + 29 -0.003665499379997 0.001955562248694 0.004688936230335 + 29 0.004481344138217 -0.002956210092750 0.002952196822765 + 29 0.001137307178147 0.002283570044980 -0.010404472483906 + 29 0.004157833231447 0.000909831127354 0.007692987884247 + 29 0.010254869752125 0.001919508336310 -0.007159256341131 + 29 -0.003894089740642 -0.002535190598988 0.001974410977763 + 29 0.001882844071266 0.004207326033341 -0.001561606447120 + 29 0.007351068390604 0.008079337271023 0.001862771060503 + 29 -0.000228997583563 -0.006841411853281 -0.009198222336218 + 29 -0.001757736347832 0.011294250684890 -0.000011345697800 + 29 -0.004424649780134 -0.001158306115898 0.003937349983136 + 29 0.005962266814278 0.001655798648925 0.003675273708936 + 29 0.008253893247836 -0.006120139248212 0.007514850234901 + 29 0.003846680028852 0.000358296656636 -0.007166114021807 + 29 -0.005320518301953 0.001665970793125 0.002231784788884 + 29 -0.000647784252321 -0.004030241106894 -0.001949598155300 + 29 0.006227154454247 -0.005521990435298 0.011008840481618 + 29 -0.007234256102083 0.000859029889301 0.010956377454545 + 29 -0.004773235508856 0.001772807893342 -0.008027042015018 + 29 0.001401655977230 -0.008151664447270 0.002588564648508 + 29 0.004856163993335 -0.007489104912223 -0.003773618311823 + 29 -0.007739117371509 0.003657647838940 0.004937866887284 + 29 -0.011716288428427 0.004816433554070 0.003171287155533 + 29 0.006775201065020 -0.001645153176869 -0.004477625841045 + 29 -0.001914260000625 -0.013290705250398 -0.009639852195100 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661816776E+03 -0.1678646280E+04 0.1899782651E+02 + 29 0.1661965971E+03 -0.1678786620E+04 0.1899811834E+02 + 29 0.1661736552E+03 -0.1678666097E+04 0.1899932698E+02 + 29 0.1661825816E+03 -0.1678396455E+04 0.1900261856E+02 + 29 0.1662076984E+03 -0.1678501356E+04 0.1900103909E+02 + 29 0.1661993430E+03 -0.1678293978E+04 0.1900275681E+02 + 29 0.1661911635E+03 -0.1678473836E+04 0.1900291860E+02 + 29 0.1661782634E+03 -0.1678885757E+04 0.1899420072E+02 + 29 0.1662306145E+03 -0.1678658481E+04 0.1899898802E+02 + 29 0.1661946325E+03 -0.1678946970E+04 0.1899655303E+02 + 29 0.1661835010E+03 -0.1678467278E+04 0.1900187752E+02 + 29 0.1662398852E+03 -0.1678525168E+04 0.1900022865E+02 + 29 0.1661667941E+03 -0.1678446337E+04 0.1900042011E+02 + 29 0.1662362891E+03 -0.1678309493E+04 0.1900290643E+02 + 29 0.1662208899E+03 -0.1678838151E+04 0.1899658990E+02 + 29 0.1661883004E+03 -0.1678454768E+04 0.1900143516E+02 + 29 0.1662193429E+03 -0.1678534907E+04 0.1900041380E+02 + 29 0.1661493865E+03 -0.1678517015E+04 0.1900215530E+02 + 29 0.1661960407E+03 -0.1678684080E+04 0.1899741712E+02 + 29 0.1661821766E+03 -0.1678741881E+04 0.1899621888E+02 + 29 0.1661940550E+03 -0.1678497795E+04 0.1899967239E+02 + 29 0.1662082645E+03 -0.1678888801E+04 0.1899593968E+02 + 29 0.1662117432E+03 -0.1678572441E+04 0.1900062329E+02 + 29 0.1661892884E+03 -0.1678535543E+04 0.1899941995E+02 + 29 0.1661816695E+03 -0.1678958829E+04 0.1899437511E+02 + 29 0.1662389996E+03 -0.1678220358E+04 0.1900395223E+02 + 29 0.1661867861E+03 -0.1678390241E+04 0.1899899242E+02 + 29 0.1662536450E+03 -0.1678574286E+04 0.1899902569E+02 + 29 0.1662643335E+03 -0.1678071775E+04 0.1900618522E+02 + 29 0.1661836425E+03 -0.1678506386E+04 0.1899774743E+02 + 29 0.1662283524E+03 -0.1678357996E+04 0.1900119523E+02 + 29 0.1661932205E+03 -0.1678305445E+04 0.1900198009E+02 + 29 0.1661659945E+03 -0.1678503154E+04 0.1900149762E+02 + 29 0.1662516297E+03 -0.1678180619E+04 0.1900566079E+02 + 29 0.1661945854E+03 -0.1678572783E+04 0.1899698386E+02 + 29 0.1661567385E+03 -0.1678699798E+04 0.1899680745E+02 + 29 0.1662369973E+03 -0.1678595978E+04 0.1899814469E+02 + 29 0.1662169677E+03 -0.1678611981E+04 0.1900017625E+02 + 29 0.1661814081E+03 -0.1678569238E+04 0.1899632556E+02 + 29 0.1662169218E+03 -0.1678440193E+04 0.1900073314E+02 + 29 0.1661890130E+03 -0.1678412223E+04 0.1900281786E+02 + 29 0.1661738444E+03 -0.1678606333E+04 0.1899790381E+02 + 29 0.1661961142E+03 -0.1678480314E+04 0.1899883408E+02 + 29 0.1662158836E+03 -0.1678413560E+04 0.1900142107E+02 + 29 0.1661911475E+03 -0.1678692619E+04 0.1899824608E+02 + 29 0.1661986584E+03 -0.1678456952E+04 0.1899995762E+02 + 29 0.1662077957E+03 -0.1678354540E+04 0.1900184429E+02 + 29 0.1661483847E+03 -0.1678858332E+04 0.1899556287E+02 + 29 0.1661989420E+03 -0.1678166099E+04 0.1900331740E+02 + 29 0.1662217575E+03 -0.1678346925E+04 0.1899931926E+02 + 29 0.1662804054E+03 -0.1678351087E+04 0.1900004894E+02 + 29 0.1662533448E+03 -0.1678133592E+04 0.1900284235E+02 + 29 0.1662453118E+03 -0.1678355200E+04 0.1899946377E+02 + 29 0.1662453606E+03 -0.1678206110E+04 0.1900134618E+02 + 29 0.1661826962E+03 -0.1678359295E+04 0.1900059651E+02 + 29 0.1662285829E+03 -0.1678106798E+04 0.1900252168E+02 + 29 0.1661934475E+03 -0.1678314633E+04 0.1900062562E+02 + 29 0.1661808654E+03 -0.1678416404E+04 0.1899998044E+02 + 29 0.1662392529E+03 -0.1678524529E+04 0.1899913149E+02 + 29 0.1661825087E+03 -0.1678269855E+04 0.1900254895E+02 + 29 0.1662086251E+03 -0.1678410564E+04 0.1899951669E+02 + 29 0.1662037953E+03 -0.1678605674E+04 0.1899679854E+02 + 29 0.1662115326E+03 -0.1678191584E+04 0.1900478633E+02 + 29 0.1661826269E+03 -0.1678718947E+04 0.1899679217E+02 + 29 0.1662200270E+03 -0.1678308908E+04 0.1900024221E+02 + 29 0.1661893739E+03 -0.1678591655E+04 0.1899737233E+02 + 29 0.1662238966E+03 -0.1678042646E+04 0.1900530238E+02 + 29 0.1662033975E+03 -0.1678319237E+04 0.1899988514E+02 + 29 0.1662004024E+03 -0.1678295128E+04 0.1900047053E+02 + 29 0.1662002989E+03 -0.1678141743E+04 0.1900364079E+02 + 29 0.1662136448E+03 -0.1678628203E+04 0.1899817892E+02 + 29 0.1661687650E+03 -0.1678391491E+04 0.1899919910E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7900000000E+02, Etot,Ep,Ek (eV) = -0.3576727225E+06 -0.3576793166E+06 0.6594066385E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7900000000E+02 0.70853E+03 0.30000E+03 0.28461E+03 0.10000E+03 0.22484E+05 + TOTAL MOMENTUM + 0.20352E+01 -0.18721E+01 0.85006E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.5000198474E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726760E+03 -0.974773E+00 0.221364E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.974787E+00 0.726564E+03 -0.273233E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.221130E-01 -0.273241E+00 0.728152E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630111079E-02 0.6210218888E-05 -0.1409542032E-06 + 0.6210218888E-05 -0.4628863188E-02 0.1740761714E-05 + -0.1409542032E-06 0.1740761714E-05 -0.4638978768E-02 + Position (normalized), move_x, move_y, move_z + 29 0.000167634460933 0.998111692475523 0.994466161985859 1 1 1 + 29 0.157649067049381 0.165827206911525 0.986694728414146 1 1 1 + 29 0.159876687317702 0.988622935871942 0.244396677716844 1 1 1 + 29 0.004177345111823 0.167810339474231 0.259886034327595 1 1 1 + 29 0.978380399848002 0.999595838343201 0.481180127166451 1 1 1 + 29 0.165982664820259 0.153724944560027 0.506585830436655 1 1 1 + 29 0.175565705829175 0.992882803298964 0.743962292763401 1 1 1 + 29 0.998727504703786 0.158256057612207 0.735682691934747 1 1 1 + 29 0.994254182105099 0.318596413092284 0.018562298945531 1 1 1 + 29 0.153077091251722 0.484429195968649 0.019446543119871 1 1 1 + 29 0.166960860659252 0.335687878826052 0.285044621925532 1 1 1 + 29 0.006220900146533 0.510022882974129 0.266693130779960 1 1 1 + 29 0.998802313127563 0.332374785220472 0.502950776531741 1 1 1 + 29 0.165930013755700 0.501511042804994 0.530058376783944 1 1 1 + 29 0.185244134531386 0.327652284088574 0.741613092482040 1 1 1 + 29 0.993427012748802 0.491177791464795 0.766519111748967 1 1 1 + 29 0.993803976692486 0.677951991598135 0.999985152672413 1 1 1 + 29 0.164936312370212 0.830326441264988 0.996697278785193 1 1 1 + 29 0.174460049513719 0.668408105319837 0.276983722100537 1 1 1 + 29 0.001072080853717 0.822880354627932 0.264807121293721 1 1 1 + 29 0.998946982596223 0.660751810747100 0.523896354548488 1 1 1 + 29 0.180872672708922 0.828290173107669 0.513571762488843 1 1 1 + 29 0.159486881028104 0.653461878831921 0.773868993869988 1 1 1 + 29 0.001160984397673 0.847849625398618 0.731121770348122 1 1 1 + 29 0.332720363030930 0.009410446572985 0.014735088813435 1 1 1 + 29 0.504670742972011 0.160720771094820 0.974810002355206 1 1 1 + 29 0.503964736254596 0.004649686127860 0.244658180937920 1 1 1 + 29 0.327969289331422 0.163310858057223 0.269455326469450 1 1 1 + 29 0.345412485611647 0.007268613053973 0.494511087630456 1 1 1 + 29 0.510786967121110 0.176502461919325 0.498509944606955 1 1 1 + 29 0.514214028769162 0.999583922047234 0.723025265863548 1 1 1 + 29 0.343477535609585 0.159621294786320 0.740882097390873 1 1 1 + 29 0.328042526672698 0.316540427259534 0.018620578078175 1 1 1 + 29 0.500603672745693 0.498192628439721 0.016215613446895 1 1 1 + 29 0.504263563389537 0.326920065722631 0.229372188581332 1 1 1 + 29 0.331033026103853 0.500875194311662 0.257285130785725 1 1 1 + 29 0.347930255202721 0.333352447565909 0.504031652149982 1 1 1 + 29 0.497600385797542 0.495780294313981 0.506721049390354 1 1 1 + 29 0.500864019857745 0.336875967891190 0.775373901056144 1 1 1 + 29 0.331045944072760 0.496121921561469 0.801105883845013 1 1 1 + 29 0.334934605491036 0.674108037725777 0.029339862964527 1 1 1 + 29 0.507487209740683 0.829377423850151 0.016204644631983 1 1 1 + 29 0.498707108672608 0.666950612581594 0.275499637470003 1 1 1 + 29 0.334903365395825 0.842294258266449 0.259216919795633 1 1 1 + 29 0.336004896326339 0.655158557214873 0.538351139298650 1 1 1 + 29 0.502874337699348 0.831537512140660 0.503490630833908 1 1 1 + 29 0.499085534982545 0.661218321781112 0.774617294183478 1 1 1 + 29 0.347261851107027 0.834898546707902 0.770555233973381 1 1 1 + 29 0.663498965465665 0.001158407346358 0.982126168859759 1 1 1 + 29 0.838519302637839 0.157818232661228 0.994694194326944 1 1 1 + 29 0.820518787397642 0.008970116682050 0.238178999651119 1 1 1 + 29 0.656956866755980 0.165360904000870 0.235194904196376 1 1 1 + 29 0.675587819885594 0.007136240502247 0.490513716819294 1 1 1 + 29 0.825048059435094 0.177961227426187 0.501858231836238 1 1 1 + 29 0.825757307344679 0.996057948939010 0.742175873116592 1 1 1 + 29 0.678311139616991 0.178247702548701 0.748495715772044 1 1 1 + 29 0.679352239940783 0.338058733818074 0.995376558152227 1 1 1 + 29 0.846006090247553 0.499107599454488 0.024294966486355 1 1 1 + 29 0.821109657029026 0.323564707985308 0.257546041039701 1 1 1 + 29 0.663430883951789 0.504904451218948 0.242740114206887 1 1 1 + 29 0.664478387051135 0.347150137615469 0.508866560571969 1 1 1 + 29 0.834364797547367 0.495926110429068 0.478389421782818 1 1 1 + 29 0.834298429041140 0.338827442483254 0.755995684861974 1 1 1 + 29 0.671427558375613 0.509513204246343 0.747847925106665 1 1 1 + 29 0.671816139967802 0.665344186712934 0.996497913305646 1 1 1 + 29 0.828589910949036 0.844058565684570 0.011734604740078 1 1 1 + 29 0.828669708959631 0.670192951906048 0.241619886717490 1 1 1 + 29 0.667026504657106 0.835121874656251 0.264672895139922 1 1 1 + 29 0.669584637129852 0.662377539323043 0.497694295857684 1 1 1 + 29 0.829157376531497 0.823730532571166 0.498944109236884 1 1 1 + 29 0.836169931418438 0.672702845209357 0.761969563326127 1 1 1 + 29 0.663184188430530 0.825174327027363 0.748328278628093 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.000167634460933 -0.001888307524477 -0.005533838014141 1 1 1 + 29 0.157649067049380 0.165827206911526 -0.013305271585854 1 1 1 + 29 0.159876687317701 -0.011377064128058 0.244396677716844 1 1 1 + 29 0.004177345111822 0.167810339474231 0.259886034327595 1 1 1 + 29 -0.021619600151999 -0.000404161656800 0.481180127166451 1 1 1 + 29 0.165982664820258 0.153724944560026 0.506585830436655 1 1 1 + 29 0.175565705829175 -0.007117196701036 0.743962292763401 1 1 1 + 29 -0.001272495296213 0.158256057612207 0.735682691934748 1 1 1 + 29 -0.005745817894901 0.318596413092283 0.018562298945532 1 1 1 + 29 0.153077091251723 0.484429195968649 0.019446543119871 1 1 1 + 29 0.166960860659252 0.335687878826052 0.285044621925532 1 1 1 + 29 0.006220900146534 0.510022882974130 0.266693130779960 1 1 1 + 29 -0.001197686872437 0.332374785220473 0.502950776531740 1 1 1 + 29 0.165930013755700 0.501511042804994 0.530058376783945 1 1 1 + 29 0.185244134531387 0.327652284088575 0.741613092482040 1 1 1 + 29 -0.006572987251198 0.491177791464795 0.766519111748967 1 1 1 + 29 -0.006196023307513 0.677951991598134 -0.000014847327586 1 1 1 + 29 0.164936312370213 0.830326441264988 -0.003302721214808 1 1 1 + 29 0.174460049513718 0.668408105319837 0.276983722100537 1 1 1 + 29 0.001072080853716 0.822880354627932 0.264807121293720 1 1 1 + 29 -0.001053017403776 0.660751810747101 0.523896354548488 1 1 1 + 29 0.180872672708923 0.828290173107669 0.513571762488842 1 1 1 + 29 0.159486881028103 0.653461878831920 0.773868993869988 1 1 1 + 29 0.001160984397672 0.847849625398619 0.731121770348122 1 1 1 + 29 0.332720363030930 0.009410446572985 0.014735088813435 1 1 1 + 29 0.504670742972011 0.160720771094819 -0.025189997644792 1 1 1 + 29 0.503964736254596 0.004649686127859 0.244658180937920 1 1 1 + 29 0.327969289331422 0.163310858057223 0.269455326469450 1 1 1 + 29 0.345412485611647 0.007268613053975 0.494511087630456 1 1 1 + 29 0.510786967121109 0.176502461919324 0.498509944606956 1 1 1 + 29 0.514214028769163 -0.000416077952766 0.723025265863548 1 1 1 + 29 0.343477535609584 0.159621294786321 0.740882097390874 1 1 1 + 29 0.328042526672698 0.316540427259534 0.018620578078174 1 1 1 + 29 0.500603672745694 0.498192628439721 0.016215613446896 1 1 1 + 29 0.504263563389538 0.326920065722631 0.229372188581332 1 1 1 + 29 0.331033026103853 0.500875194311662 0.257285130785724 1 1 1 + 29 0.347930255202721 0.333352447565908 0.504031652149982 1 1 1 + 29 0.497600385797544 0.495780294313981 0.506721049390355 1 1 1 + 29 0.500864019857745 0.336875967891190 0.775373901056143 1 1 1 + 29 0.331045944072760 0.496121921561468 0.801105883845012 1 1 1 + 29 0.334934605491036 0.674108037725777 0.029339862964527 1 1 1 + 29 0.507487209740683 0.829377423850150 0.016204644631983 1 1 1 + 29 0.498707108672608 0.666950612581594 0.275499637470003 1 1 1 + 29 0.334903365395824 0.842294258266449 0.259216919795633 1 1 1 + 29 0.336004896326339 0.655158557214871 0.538351139298650 1 1 1 + 29 0.502874337699348 0.831537512140660 0.503490630833908 1 1 1 + 29 0.499085534982545 0.661218321781113 0.774617294183477 1 1 1 + 29 0.347261851107026 0.834898546707902 0.770555233973381 1 1 1 + 29 0.663498965465664 0.001158407346358 -0.017873831140240 1 1 1 + 29 0.838519302637839 0.157818232661227 -0.005305805673056 1 1 1 + 29 0.820518787397642 0.008970116682051 0.238178999651119 1 1 1 + 29 0.656956866755980 0.165360904000870 0.235194904196376 1 1 1 + 29 0.675587819885595 0.007136240502247 0.490513716819294 1 1 1 + 29 0.825048059435094 0.177961227426186 0.501858231836238 1 1 1 + 29 0.825757307344680 -0.003942051060989 0.742175873116593 1 1 1 + 29 0.678311139616991 0.178247702548702 0.748495715772042 1 1 1 + 29 0.679352239940783 0.338058733818074 -0.004623441847773 1 1 1 + 29 0.846006090247554 0.499107599454488 0.024294966486355 1 1 1 + 29 0.821109657029027 0.323564707985308 0.257546041039700 1 1 1 + 29 0.663430883951789 0.504904451218948 0.242740114206888 1 1 1 + 29 0.664478387051135 0.347150137615469 0.508866560571970 1 1 1 + 29 0.834364797547367 0.495926110429068 0.478389421782818 1 1 1 + 29 0.834298429041140 0.338827442483255 0.755995684861976 1 1 1 + 29 0.671427558375613 0.509513204246343 0.747847925106664 1 1 1 + 29 0.671816139967801 0.665344186712934 -0.003502086694354 1 1 1 + 29 0.828589910949036 0.844058565684568 0.011734604740078 1 1 1 + 29 0.828669708959631 0.670192951906048 0.241619886717490 1 1 1 + 29 0.667026504657105 0.835121874656251 0.264672895139922 1 1 1 + 29 0.669584637129853 0.662377539323043 0.497694295857684 1 1 1 + 29 0.829157376531497 0.823730532571166 0.498944109236884 1 1 1 + 29 0.836169931418438 0.672702845209357 0.761969563326127 1 1 1 + 29 0.663184188430529 0.825174327027362 0.748328278628092 1 1 1 + Force (-force, eV/Angstrom) + 29 0.012481134199592 0.133155139120743 -0.212571883098765 + 29 -0.468363618654859 0.320033759215396 -0.398868612885405 + 29 -0.064771105563852 -0.593624168036391 -0.543605670229253 + 29 0.276435451205428 0.365122206801813 0.164244852377130 + 29 -0.723430792782988 -0.076867904099590 -0.232275731942843 + 29 0.098963637574351 -0.222218037334156 0.122578634378554 + 29 0.031433351708762 -0.366843311686462 -0.412332660419924 + 29 0.152922952264141 -0.230580099237262 -0.306263404278435 + 29 -0.153867116408625 -0.730214933590495 0.448596120236931 + 29 -0.474533139069210 -0.335119913241438 0.241260693782454 + 29 -0.195660518258592 0.200484657648547 0.647185128790480 + 29 0.005782660469049 0.291005595754740 0.112225343079693 + 29 -0.003593189346894 -0.105210692391809 -0.326582257306526 + 29 -0.267098515773766 0.275991244833261 0.545229599970827 + 29 0.978130433719470 0.164420894692229 -0.352145983816178 + 29 -0.297198316813096 -0.194558479106964 0.210281657987377 + 29 -0.313413372074923 0.372267594485859 -0.201390926114091 + 29 -0.132109372305152 -0.142410190748356 -0.168991264660353 + 29 0.197795189900295 0.094154961019867 0.389823903014919 + 29 -0.013373344693916 -0.246984686117960 0.161051106990121 + 29 -0.086605788494309 -0.337381806835184 0.325240309481937 + 29 0.283019085271393 -0.165433942722489 -0.125411561957098 + 29 -0.449821980695411 -0.649829763190236 -0.023445468268387 + 29 0.059240069310948 0.768417624895897 -0.588398518922959 + 29 0.054000555282403 0.421342170705736 0.559383961762276 + 29 0.077329026392042 -0.095614463390640 -0.750708063524426 + 29 0.019535706740408 0.188294698982352 -0.212229130179590 + 29 -0.175025961546129 -0.286769953145340 0.600186295526249 + 29 0.413416269165419 0.812638492901187 -0.335770462300945 + 29 0.005209763652709 0.176073208390505 -0.104954004512011 + 29 0.335068258718209 -0.183780207105968 -0.778388343356193 + 29 0.378608782635740 -0.201537182291589 -0.324410920225935 + 29 0.084026544680241 -0.376552994155123 0.217223574886770 + 29 -0.072976618498128 -0.396753864980370 0.059493349424592 + 29 0.140129946560205 -0.212627530511146 -0.706444226224075 + 29 -0.043963143074706 0.312876374467921 -0.114659336386404 + 29 0.414188658338971 -0.083103073641917 0.023882802071705 + 29 -0.265449306363047 -0.279675403132293 -0.146559757813853 + 29 -0.028654301360276 -0.164978129265908 0.752574717830159 + 29 0.003676685334645 -0.232458376354857 0.803360683504548 + 29 0.124854690519199 0.377175596647932 0.589763962122811 + 29 0.151442662174848 -0.280544539994636 0.098918625378132 + 29 0.208358956961479 0.021363403720555 0.643885277509617 + 29 -0.191621699382625 0.382002562473744 0.165284438528375 + 29 0.074263448376096 -0.372262815411854 0.438332661034026 + 29 0.251915191073418 0.085214322815644 -0.000054510755598 + 29 -0.026963302438886 -0.035068697529982 0.488046943779305 + 29 0.381465493353066 -0.094125391464387 0.284655008600379 + 29 0.006085629145786 0.174576127539720 -0.357465303935394 + 29 0.301246981970731 -0.473945041624986 0.041023282541208 + 29 -0.737301110786561 0.229482890843175 -0.306068611215526 + 29 -0.636055393308409 -0.241643248610997 0.000991606191137 + 29 0.456051440371033 0.278708197236673 -0.235707280204191 + 29 -0.389209280065086 0.480883183461416 0.174467458878994 + 29 -0.259564427846478 -0.094404436009123 -0.130327669807386 + 29 0.742542635516454 0.509645323033971 -0.027229579951535 + 29 0.505635619247593 0.000311417917060 -0.191797392839201 + 29 0.442219624383807 0.092415698536173 0.482672052009736 + 29 -0.597013959122109 -0.328551727330290 0.455975408143329 + 29 -0.148857435726855 0.411843121905756 -0.388620368329748 + 29 0.167773095289819 0.428396847491046 0.192023452987920 + 29 0.052062357507641 -0.394554107335911 -0.885949011354281 + 29 -0.293015278459525 0.058914760399944 0.174162651166232 + 29 -0.062295415541268 0.509013946594469 -0.376531512347175 + 29 0.174718061914986 -0.093225167086131 -0.519583992107006 + 29 -0.148251766945081 0.473094784631666 0.473885982807731 + 29 -0.300883776699712 0.090646275191222 -0.497103671499052 + 29 0.172004543905882 0.087296800144886 0.593321483768666 + 29 0.147956977744410 0.078188414770371 -0.348639021895129 + 29 -0.157143783448024 -0.393807054418755 -0.127843235511493 + 29 -0.006791608958065 0.271448796205184 0.223250809642037 + 29 -0.203170813355472 -0.269573442540339 -0.058012993636925 + Velocity (bohr/fs) + 29 0.004137510395749 -0.001366922980002 -0.006226365754814 + 29 0.005248927940209 -0.016029175290113 0.002120751466046 + 29 0.002849473589800 0.004301729235161 0.003505236023364 + 29 -0.008615297999371 0.000084400174576 -0.003078544518166 + 29 -0.001666231077618 0.002118163049552 0.000224601980144 + 29 0.003891633078981 -0.003557090378946 0.007339220947688 + 29 0.001731264035398 0.003291417990987 0.010472960351700 + 29 -0.009968119741508 -0.006368701381336 0.004595967580763 + 29 -0.003820947292651 0.006295595285767 0.001797468427716 + 29 0.005824212230891 -0.000129233158698 -0.003159950967019 + 29 -0.005082790764270 0.000392217126345 0.000348158618421 + 29 0.000741953750429 -0.001930260729436 0.004815378380627 + 29 -0.003578194424055 -0.001902896526831 -0.001385107055985 + 29 0.008075323644872 0.003328769837812 0.000782889253204 + 29 -0.006232666237636 -0.010979208111653 0.005168240031538 + 29 0.007012541200532 0.004816459080906 0.005461341393744 + 29 -0.000618203732201 -0.003483054799973 0.007616657520456 + 29 0.005389101379279 0.005774487204519 0.001709832093861 + 29 -0.000981256842767 0.000940315466046 0.000676542238303 + 29 0.008417978455260 -0.004186392871894 -0.001216961812195 + 29 0.002249666284548 0.003241099726214 0.004218471937123 + 29 -0.001549845549302 -0.003238300041767 0.013350857131120 + 29 0.010740551177899 0.000591340643990 0.006088893094502 + 29 0.004286752048728 -0.005728137866845 0.006730577394065 + 29 -0.007265385790421 -0.006608483633237 -0.003563916120968 + 29 -0.004521821752168 0.003730676300496 0.005669515691130 + 29 -0.005678868464074 0.009769748195080 0.008675020717942 + 29 0.006318850256405 -0.001604495687339 -0.004772006267029 + 29 0.001475634434476 -0.006285351081598 0.000507576029976 + 29 -0.001446489677570 0.001423213954785 0.007291574525200 + 29 -0.000298706832945 0.011284500246030 0.003717503202598 + 29 -0.000395941962163 0.005996008070534 -0.004615201783749 + 29 0.000804150294772 0.001074562741712 -0.000980228041491 + 29 -0.001740974359299 0.011142860048560 -0.000764748781476 + 29 -0.003477231088017 -0.003254928325903 0.009230710113723 + 29 -0.001181936486632 -0.005270901293651 -0.001798438116726 + 29 0.002343337848042 -0.009109817192334 0.007428321269501 + 29 0.009431458652806 0.011015607418842 -0.000213215456174 + 29 -0.004465900121174 -0.001474750094863 0.000351504026613 + 29 -0.008109568317108 0.004345301282013 0.011084221638467 + 29 -0.008661227832983 -0.005840763832628 -0.000424039112727 + 29 0.000691286634952 -0.000570867989645 -0.001274683607918 + 29 0.002790141171498 -0.000453299854016 0.003185630604104 + 29 0.003407868459694 -0.001705007400538 -0.007856327210155 + 29 -0.006864485793427 0.002893441782580 0.010034299047452 + 29 0.005204093525100 -0.010597239876386 0.004497857327925 + 29 0.008878175565996 0.002036387759797 0.001431300253988 + 29 -0.004037375981437 0.002119948014113 0.004930603414122 + 29 0.004793378724825 -0.003213540549054 0.003264497252730 + 29 0.001129092289174 0.002583279405152 -0.011143635764905 + 29 0.004665995810811 0.000906040835702 0.008322479301413 + 29 0.011158575162205 0.002124402078797 -0.007658130186121 + 29 -0.004300522806433 -0.002794744940138 0.002182721628510 + 29 0.002130729799015 0.004360290759498 -0.001721264002913 + 29 0.007942685561436 0.008674712637751 0.002032834751719 + 29 -0.000462971660457 -0.007471404554444 -0.009832820892292 + 29 -0.002028896970987 0.012083239728755 0.000044636789845 + 29 -0.004865120288315 -0.001267393655809 0.004069790214009 + 29 0.006553536164026 0.001868230547506 0.003798433474834 + 29 0.008877438461377 -0.006669404163910 0.008154100118254 + 29 0.004066517008079 0.000257610237497 -0.007723410782317 + 29 -0.005708720803185 0.001897022247924 0.002646040686539 + 29 -0.000607391893550 -0.004329991296824 -0.002137772592370 + 29 0.006677686382047 -0.006059435352414 0.011886580316172 + 29 -0.007792455228179 0.000946132468165 0.011872409535821 + 29 -0.005063007123286 0.001758166917158 -0.008727512465155 + 29 0.001587441846320 -0.008750932157541 0.002913602543650 + 29 0.005145327058638 -0.008038328875175 -0.004210466359882 + 29 -0.008324525056651 0.003894103170351 0.005384320778425 + 29 -0.012491029759332 0.005267956491643 0.003431575176728 + 29 0.007251437898779 -0.001838491005985 -0.004858944841127 + 29 -0.001988796088168 -0.014141996552037 -0.010298550792660 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661843555E+03 -0.1678641139E+04 0.1899791342E+02 + 29 0.1661935407E+03 -0.1678767563E+04 0.1899790355E+02 + 29 0.1661726511E+03 -0.1678674169E+04 0.1899930971E+02 + 29 0.1661802901E+03 -0.1678377570E+04 0.1900253015E+02 + 29 0.1662061885E+03 -0.1678507888E+04 0.1900115524E+02 + 29 0.1661941516E+03 -0.1678300922E+04 0.1900260247E+02 + 29 0.1661945532E+03 -0.1678458653E+04 0.1900303013E+02 + 29 0.1661790706E+03 -0.1678856070E+04 0.1899425094E+02 + 29 0.1662260252E+03 -0.1678656921E+04 0.1899884007E+02 + 29 0.1661958754E+03 -0.1678898359E+04 0.1899663436E+02 + 29 0.1661812190E+03 -0.1678488557E+04 0.1900185456E+02 + 29 0.1662369395E+03 -0.1678521468E+04 0.1900005609E+02 + 29 0.1661663141E+03 -0.1678457300E+04 0.1900042717E+02 + 29 0.1662328344E+03 -0.1678304978E+04 0.1900272274E+02 + 29 0.1662171825E+03 -0.1678849497E+04 0.1899652598E+02 + 29 0.1661834764E+03 -0.1678461101E+04 0.1900129655E+02 + 29 0.1662159672E+03 -0.1678536679E+04 0.1900036004E+02 + 29 0.1661515326E+03 -0.1678499141E+04 0.1900215140E+02 + 29 0.1661962517E+03 -0.1678676873E+04 0.1899746169E+02 + 29 0.1661793273E+03 -0.1678770659E+04 0.1899624365E+02 + 29 0.1661937032E+03 -0.1678515161E+04 0.1899982142E+02 + 29 0.1662058465E+03 -0.1678897280E+04 0.1899592016E+02 + 29 0.1662128523E+03 -0.1678528851E+04 0.1900065805E+02 + 29 0.1661877154E+03 -0.1678556463E+04 0.1899944161E+02 + 29 0.1661832374E+03 -0.1678934485E+04 0.1899453318E+02 + 29 0.1662354005E+03 -0.1678241464E+04 0.1900388832E+02 + 29 0.1661827305E+03 -0.1678407473E+04 0.1899888444E+02 + 29 0.1662507910E+03 -0.1678571645E+04 0.1899903783E+02 + 29 0.1662613591E+03 -0.1678089172E+04 0.1900612345E+02 + 29 0.1661873062E+03 -0.1678486847E+04 0.1899793280E+02 + 29 0.1662236193E+03 -0.1678364494E+04 0.1900104239E+02 + 29 0.1661983486E+03 -0.1678287738E+04 0.1900211937E+02 + 29 0.1661668827E+03 -0.1678496384E+04 0.1900153650E+02 + 29 0.1662458781E+03 -0.1678173965E+04 0.1900545107E+02 + 29 0.1661898743E+03 -0.1678588298E+04 0.1899697507E+02 + 29 0.1661547149E+03 -0.1678708891E+04 0.1899684615E+02 + 29 0.1662334841E+03 -0.1678608811E+04 0.1899825849E+02 + 29 0.1662098853E+03 -0.1678600920E+04 0.1899982575E+02 + 29 0.1661799308E+03 -0.1678594439E+04 0.1899633955E+02 + 29 0.1662209507E+03 -0.1678440635E+04 0.1900082605E+02 + 29 0.1661887954E+03 -0.1678391198E+04 0.1900279558E+02 + 29 0.1661722315E+03 -0.1678625664E+04 0.1899790844E+02 + 29 0.1661973736E+03 -0.1678483637E+04 0.1899895931E+02 + 29 0.1662113852E+03 -0.1678401003E+04 0.1900121517E+02 + 29 0.1661915521E+03 -0.1678695597E+04 0.1899830016E+02 + 29 0.1661977318E+03 -0.1678480910E+04 0.1900002123E+02 + 29 0.1662094290E+03 -0.1678342348E+04 0.1900187095E+02 + 29 0.1661480368E+03 -0.1678860054E+04 0.1899564883E+02 + 29 0.1661941645E+03 -0.1678182794E+04 0.1900334833E+02 + 29 0.1662208680E+03 -0.1678350369E+04 0.1899943749E+02 + 29 0.1662760035E+03 -0.1678364713E+04 0.1900009174E+02 + 29 0.1662477658E+03 -0.1678146740E+04 0.1900273909E+02 + 29 0.1662422081E+03 -0.1678382993E+04 0.1899947650E+02 + 29 0.1662517682E+03 -0.1678203488E+04 0.1900153466E+02 + 29 0.1661849105E+03 -0.1678368699E+04 0.1900074750E+02 + 29 0.1662264617E+03 -0.1678131858E+04 0.1900255066E+02 + 29 0.1661890972E+03 -0.1678312440E+04 0.1900053973E+02 + 29 0.1661839174E+03 -0.1678404999E+04 0.1900005933E+02 + 29 0.1662437189E+03 -0.1678503385E+04 0.1899920635E+02 + 29 0.1661840387E+03 -0.1678246398E+04 0.1900254851E+02 + 29 0.1662092073E+03 -0.1678410469E+04 0.1899951313E+02 + 29 0.1662054321E+03 -0.1678604157E+04 0.1899682335E+02 + 29 0.1662095071E+03 -0.1678194221E+04 0.1900475115E+02 + 29 0.1661785547E+03 -0.1678703511E+04 0.1899662355E+02 + 29 0.1662173051E+03 -0.1678299689E+04 0.1900017885E+02 + 29 0.1661858169E+03 -0.1678607561E+04 0.1899732054E+02 + 29 0.1662225449E+03 -0.1678054478E+04 0.1900529115E+02 + 29 0.1662030369E+03 -0.1678322788E+04 0.1899990731E+02 + 29 0.1662041455E+03 -0.1678266574E+04 0.1900068275E+02 + 29 0.1661976943E+03 -0.1678165735E+04 0.1900365220E+02 + 29 0.1662106802E+03 -0.1678631383E+04 0.1899819020E+02 + 29 0.1661710273E+03 -0.1678384515E+04 0.1899929706E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8000000000E+02, Etot,Ep,Ek (eV) = -0.3576720261E+06 -0.3576793918E+06 0.7365766836E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8000000000E+02 0.79145E+03 0.30000E+03 0.29094E+03 0.10000E+03 0.23276E+05 + TOTAL MOMENTUM + 0.21396E+01 -0.19673E+01 0.89349E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2979206499E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726859E+03 -0.888522E+00 0.928186E-03 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.888524E+00 0.726623E+03 -0.239822E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.895088E-03 -0.239836E+00 0.728230E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630739218E-02 0.5660687621E-05 -0.5807939788E-08 + 0.5660687621E-05 -0.4629238464E-02 0.1527923775E-05 + -0.5807939788E-08 0.1527923775E-05 -0.4639473969E-02 + Position (normalized), move_x, move_y, move_z + 29 0.000374124882347 0.998042514230249 0.994002085175852 1 1 1 + 29 0.157914408544548 0.165024665718940 0.986857736777346 1 1 1 + 29 0.160019408480323 0.988841860963862 0.244664890073921 1 1 1 + 29 0.003745268695922 0.167812001879879 0.259653754296472 1 1 1 + 29 0.978302263692641 0.999702131163395 0.481199382824318 1 1 1 + 29 0.166176274725447 0.153548899024122 0.507134194535515 1 1 1 + 29 0.175651924728481 0.993049700788245 0.744750955955185 1 1 1 + 29 0.998228747719822 0.157939692382288 0.736030103495398 1 1 1 + 29 0.994064485073674 0.318915842455146 0.018692212683847 1 1 1 + 29 0.153371198657561 0.484425085481166 0.019207359099585 1 1 1 + 29 0.166708454358490 0.335706060429106 0.285063912288853 1 1 1 + 29 0.006257904007325 0.509924475316867 0.267052587766285 1 1 1 + 29 0.998623686126762 0.332280512619921 0.502850466388868 1 1 1 + 29 0.166335065081261 0.501675312976746 0.530111293717431 1 1 1 + 29 0.184926114621053 0.327102965129722 0.742003843626851 1 1 1 + 29 0.993779211808500 0.491419627262553 0.766925918354964 1 1 1 + 29 0.993775301191123 0.677775488159547 0.000557690472457 1 1 1 + 29 0.165206302652356 0.830615745076303 0.996827102947269 1 1 1 + 29 0.174409675095415 0.668454395427035 0.277030303488711 1 1 1 + 29 0.001492467182355 0.822673062346680 0.264714292407225 1 1 1 + 29 0.999059909160387 0.660915990064534 0.524208875143578 1 1 1 + 29 0.180793314233717 0.828129647321985 0.514572949580420 1 1 1 + 29 0.160026278746294 0.653495944395041 0.774325249061423 1 1 1 + 29 0.001374599398950 0.847558261086907 0.731632004525606 1 1 1 + 29 0.332357239446270 0.009077553766505 0.014462316394542 1 1 1 + 29 0.504444437044743 0.160907704488980 0.975242472854855 1 1 1 + 29 0.503681065160914 0.005136154337947 0.245310095291527 1 1 1 + 29 0.328286000027849 0.163232752777738 0.269091650054648 1 1 1 + 29 0.345483272083053 0.006949119176054 0.494552620637344 1 1 1 + 29 0.510714710370096 0.176572289728331 0.499057125415977 1 1 1 + 29 0.514196773427401 0.000148618919091 0.723311836378784 1 1 1 + 29 0.343455121244296 0.159922071880588 0.740539856207058 1 1 1 + 29 0.328082089103326 0.316596709440622 0.018544889847172 1 1 1 + 29 0.500517259339632 0.498751741789719 0.016157716252778 1 1 1 + 29 0.504088972928688 0.326759039515495 0.230070900099390 1 1 1 + 29 0.330974321593360 0.500609842298108 0.257151644027727 1 1 1 + 29 0.348044358977278 0.332898193300218 0.504587723701963 1 1 1 + 29 0.498073134714189 0.496332236032793 0.506706617527821 1 1 1 + 29 0.500641246612775 0.336803489451488 0.775392337247294 1 1 1 + 29 0.330641023808822 0.496340498240055 0.801927582460993 1 1 1 + 29 0.334501295158405 0.673813784280047 0.029301923790222 1 1 1 + 29 0.507520666000327 0.829350882035852 0.016108144130428 1 1 1 + 29 0.498844958813597 0.666927830933484 0.275731466398017 1 1 1 + 29 0.335074852550800 0.842206461158661 0.258626811127273 1 1 1 + 29 0.335661647278870 0.655305622418147 0.539098033406264 1 1 1 + 29 0.503132407289228 0.831007817600887 0.503827484972739 1 1 1 + 29 0.499528993003601 0.661320239625304 0.774719371319881 1 1 1 + 29 0.347057607241252 0.835005049245631 0.770921512948733 1 1 1 + 29 0.663738246777268 0.000996741713273 0.982374400643224 1 1 1 + 29 0.838573570806325 0.157950522645732 0.993859195052035 1 1 1 + 29 0.820756903628348 0.009013749834198 0.238805495115877 1 1 1 + 29 0.657518437003906 0.165468659797259 0.234621361054212 1 1 1 + 29 0.675369916406348 0.006994756808641 0.490679655959961 1 1 1 + 29 0.825157162374676 0.178175567565624 0.501727494112882 1 1 1 + 29 0.826155683665999 0.996491719750269 0.742329482316159 1 1 1 + 29 0.678282835370229 0.177871108746623 0.747759601496486 1 1 1 + 29 0.679247407707111 0.338662023700270 0.995381911552884 1 1 1 + 29 0.845760094200911 0.499043675202946 0.024594701774996 1 1 1 + 29 0.821441034037800 0.323660280977103 0.257825733717239 1 1 1 + 29 0.663875156984493 0.504568583152609 0.243354864741900 1 1 1 + 29 0.664680247711650 0.347160005881745 0.508286125997656 1 1 1 + 29 0.834079408685002 0.496023582167203 0.478596875792850 1 1 1 + 29 0.834270150808491 0.338610842949547 0.755833757169023 1 1 1 + 29 0.671761397266720 0.509207111662359 0.748742081860887 1 1 1 + 29 0.671425857266033 0.665392076690848 0.997392508288760 1 1 1 + 29 0.828338161106805 0.844143041397210 0.011076016430290 1 1 1 + 29 0.828751069384001 0.669755401868764 0.241843303011186 1 1 1 + 29 0.667282198581676 0.834719926886113 0.264351345534839 1 1 1 + 29 0.669167976253136 0.662571417735224 0.498101192962807 1 1 1 + 29 0.828534822473677 0.823996303111911 0.499202446873312 1 1 1 + 29 0.836532028709753 0.672609156097083 0.761603327026366 1 1 1 + 29 0.663086311595692 0.824470129165300 0.747557607583476 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.000374124882347 -0.001957485769750 -0.005997914824148 1 1 1 + 29 0.157914408544547 0.165024665718941 -0.013142263222654 1 1 1 + 29 0.160019408480323 -0.011158139036139 0.244664890073922 1 1 1 + 29 0.003745268695921 0.167812001879879 0.259653754296473 1 1 1 + 29 -0.021697736307360 -0.000297868836605 0.481199382824318 1 1 1 + 29 0.166176274725447 0.153548899024122 0.507134194535514 1 1 1 + 29 0.175651924728481 -0.006950299211754 0.744750955955185 1 1 1 + 29 -0.001771252280178 0.157939692382288 0.736030103495399 1 1 1 + 29 -0.005935514926326 0.318915842455145 0.018692212683847 1 1 1 + 29 0.153371198657561 0.484425085481166 0.019207359099585 1 1 1 + 29 0.166708454358491 0.335706060429106 0.285063912288853 1 1 1 + 29 0.006257904007325 0.509924475316868 0.267052587766285 1 1 1 + 29 -0.001376313873238 0.332280512619922 0.502850466388868 1 1 1 + 29 0.166335065081261 0.501675312976746 0.530111293717432 1 1 1 + 29 0.184926114621053 0.327102965129723 0.742003843626851 1 1 1 + 29 -0.006220788191499 0.491419627262553 0.766925918354964 1 1 1 + 29 -0.006224698808876 0.677775488159547 0.000557690472458 1 1 1 + 29 0.165206302652358 0.830615745076304 -0.003172897052732 1 1 1 + 29 0.174409675095415 0.668454395427035 0.277030303488711 1 1 1 + 29 0.001492467182354 0.822673062346680 0.264714292407224 1 1 1 + 29 -0.000940090839612 0.660915990064536 0.524208875143578 1 1 1 + 29 0.180793314233717 0.828129647321985 0.514572949580419 1 1 1 + 29 0.160026278746293 0.653495944395041 0.774325249061422 1 1 1 + 29 0.001374599398949 0.847558261086908 0.731632004525607 1 1 1 + 29 0.332357239446270 0.009077553766505 0.014462316394542 1 1 1 + 29 0.504444437044743 0.160907704488979 -0.024757527145144 1 1 1 + 29 0.503681065160914 0.005136154337946 0.245310095291527 1 1 1 + 29 0.328286000027849 0.163232752777737 0.269091650054648 1 1 1 + 29 0.345483272083053 0.006949119176055 0.494552620637344 1 1 1 + 29 0.510714710370095 0.176572289728330 0.499057125415978 1 1 1 + 29 0.514196773427401 0.000148618919091 0.723311836378785 1 1 1 + 29 0.343455121244296 0.159922071880588 0.740539856207059 1 1 1 + 29 0.328082089103326 0.316596709440622 0.018544889847171 1 1 1 + 29 0.500517259339633 0.498751741789720 0.016157716252779 1 1 1 + 29 0.504088972928689 0.326759039515495 0.230070900099390 1 1 1 + 29 0.330974321593360 0.500609842298108 0.257151644027726 1 1 1 + 29 0.348044358977278 0.332898193300217 0.504587723701963 1 1 1 + 29 0.498073134714190 0.496332236032793 0.506706617527821 1 1 1 + 29 0.500641246612775 0.336803489451488 0.775392337247294 1 1 1 + 29 0.330641023808822 0.496340498240055 0.801927582460992 1 1 1 + 29 0.334501295158405 0.673813784280047 0.029301923790222 1 1 1 + 29 0.507520666000326 0.829350882035851 0.016108144130429 1 1 1 + 29 0.498844958813597 0.666927830933484 0.275731466398016 1 1 1 + 29 0.335074852550799 0.842206461158660 0.258626811127273 1 1 1 + 29 0.335661647278870 0.655305622418145 0.539098033406263 1 1 1 + 29 0.503132407289228 0.831007817600887 0.503827484972738 1 1 1 + 29 0.499528993003601 0.661320239625305 0.774719371319879 1 1 1 + 29 0.347057607241252 0.835005049245631 0.770921512948732 1 1 1 + 29 0.663738246777267 0.000996741713274 -0.017625599356775 1 1 1 + 29 0.838573570806325 0.157950522645731 -0.006140804947965 1 1 1 + 29 0.820756903628348 0.009013749834198 0.238805495115877 1 1 1 + 29 0.657518437003905 0.165468659797259 0.234621361054213 1 1 1 + 29 0.675369916406349 0.006994756808641 0.490679655959961 1 1 1 + 29 0.825157162374677 0.178175567565623 0.501727494112882 1 1 1 + 29 0.826155683666000 -0.003508280249730 0.742329482316159 1 1 1 + 29 0.678282835370230 0.177871108746624 0.747759601496484 1 1 1 + 29 0.679247407707112 0.338662023700270 -0.004618088447116 1 1 1 + 29 0.845760094200912 0.499043675202946 0.024594701774996 1 1 1 + 29 0.821441034037801 0.323660280977103 0.257825733717239 1 1 1 + 29 0.663875156984492 0.504568583152609 0.243354864741901 1 1 1 + 29 0.664680247711650 0.347160005881745 0.508286125997657 1 1 1 + 29 0.834079408685002 0.496023582167203 0.478596875792850 1 1 1 + 29 0.834270150808491 0.338610842949548 0.755833757169025 1 1 1 + 29 0.671761397266719 0.509207111662359 0.748742081860887 1 1 1 + 29 0.671425857266032 0.665392076690849 -0.002607491711239 1 1 1 + 29 0.828338161106806 0.844143041397209 0.011076016430290 1 1 1 + 29 0.828751069384001 0.669755401868764 0.241843303011186 1 1 1 + 29 0.667282198581675 0.834719926886113 0.264351345534840 1 1 1 + 29 0.669167976253137 0.662571417735225 0.498101192962807 1 1 1 + 29 0.828534822473677 0.823996303111912 0.499202446873311 1 1 1 + 29 0.836532028709752 0.672609156097082 0.761603327026366 1 1 1 + 29 0.663086311595691 0.824470129165299 0.747557607583476 1 1 1 + Force (-force, eV/Angstrom) + 29 0.039947163821986 0.138510621505149 -0.253168742062307 + 29 -0.432704334490004 0.240258845998289 -0.408999354473221 + 29 -0.050148582664892 -0.577637079697177 -0.551092143738575 + 29 0.235710361794705 0.372300198650047 0.156533221287138 + 29 -0.742774680128825 -0.046520938863573 -0.240280466758494 + 29 0.127699972739199 -0.234855069343868 0.166925929924193 + 29 0.038245137931874 -0.353346529383733 -0.360714910555745 + 29 0.091520406091452 -0.267501604116768 -0.278731499608547 + 29 -0.192646273747931 -0.699365044230009 0.454076528857513 + 29 -0.438606527476139 -0.326203839968003 0.199379791317694 + 29 -0.221840197492294 0.222102944447295 0.636227448139414 + 29 0.002913478324671 0.284644942689061 0.121505242527903 + 29 -0.029899608682123 -0.117717210835039 -0.351820685343752 + 29 -0.237763989775598 0.307576335841247 0.525379989153826 + 29 0.975522599935560 0.122008669714625 -0.338722942656543 + 29 -0.274271804009188 -0.168645048239376 0.223352394513444 + 29 -0.330685819756233 0.359527104737350 -0.174324421182544 + 29 -0.104917262106241 -0.116324614043584 -0.181630260582257 + 29 0.183411208975603 0.101776076006512 0.377776005405851 + 29 0.033500073447301 -0.269485934563361 0.132649183809722 + 29 -0.093727069345131 -0.324113803458760 0.338544703906274 + 29 0.267901780557542 -0.177470090778842 -0.072280168919887 + 29 -0.391117080774230 -0.665745821988455 -0.025408073139134 + 29 0.088826575655196 0.745854943274928 -0.565064128153292 + 29 0.001972671888367 0.397244518683309 0.541090064870376 + 29 0.052684671617852 -0.068682216214361 -0.735931860405438 + 29 -0.025630794786413 0.228542151286606 -0.167155669398179 + 29 -0.138824528864677 -0.294720391925459 0.575256884821436 + 29 0.427157284039280 0.804352276803264 -0.344778497296177 + 29 -0.024622083046878 0.182091740067016 -0.056989716452670 + 29 0.326654525886401 -0.111745637189943 -0.774953534566657 + 29 0.371294115655475 -0.162960365372676 -0.363406267602832 + 29 0.096790863683214 -0.366246033352138 0.207512060048518 + 29 -0.096484847424247 -0.342553634395981 0.023415997392696 + 29 0.124645375578924 -0.237176604034208 -0.669880820327436 + 29 -0.054133915053295 0.303506895779940 -0.145969615417079 + 29 0.432250888427648 -0.146081467215005 0.056711315804463 + 29 -0.216810047566043 -0.232004808870220 -0.158037821045079 + 29 -0.053698653604438 -0.190535289903757 0.745375910499754 + 29 -0.038063179100394 -0.197749892141110 0.847235998806913 + 29 0.086189701087253 0.351794672625257 0.576457232427839 + 29 0.157202903699737 -0.296664493870607 0.085963091153549 + 29 0.237937109423296 0.029190252112557 0.671224770172611 + 29 -0.174918165436397 0.377734703802925 0.118177059831901 + 29 0.027598436728640 -0.356367661007207 0.461121458899270 + 29 0.294992849855771 0.029909708469538 -0.002551481373811 + 29 0.023191352616785 -0.018574882380572 0.500827523324883 + 29 0.342084329912969 -0.082413369798206 0.299300412655484 + 29 0.034702076059051 0.163188018207246 -0.344305737087217 + 29 0.317874551316103 -0.466310973561561 -0.018879406062540 + 29 -0.718121002734277 0.238535312626079 -0.256983542655372 + 29 -0.592926027355368 -0.240960901057875 -0.030386923701884 + 29 0.438302564408977 0.267750484191799 -0.219791571278962 + 29 -0.373511286635283 0.518001200062695 0.175467803115479 + 29 -0.215172337548580 -0.035400192058314 -0.108783967695885 + 29 0.756553191423728 0.463522045644531 -0.086115712907897 + 29 0.507374858152023 0.070786180148522 -0.190411592515746 + 29 0.412652653414087 0.082172866147325 0.509589602625405 + 29 -0.579962399413001 -0.333610702146709 0.488158695545661 + 29 -0.090081600919350 0.385622319964692 -0.357535073138990 + 29 0.199991267390657 0.433134900935597 0.145431235555231 + 29 0.013957321584314 -0.402368166659891 -0.908547760130336 + 29 -0.302542599567474 0.034920828682864 0.164135071210308 + 29 -0.049820691172558 0.477405782832960 -0.340687480439418 + 29 0.124121967818601 -0.087554390610901 -0.492369003698345 + 29 -0.178560953346438 0.492950811446208 0.441848292269277 + 29 -0.305258356325665 0.034125229308089 -0.507818254975286 + 29 0.200626060805884 0.045670641362448 0.586444291749212 + 29 0.101199095581069 0.132046641886182 -0.333668970610923 + 29 -0.235719690360065 -0.377712458839557 -0.105989273843944 + 29 0.031205436936069 0.277738605418028 0.184507491418646 + 29 -0.216748059637802 -0.358393122526972 -0.136621287542216 + Velocity (bohr/fs) + 29 0.004341984630011 -0.001476997994187 -0.006477149379375 + 29 0.005650699971857 -0.016933660531525 0.002348383992745 + 29 0.003012515945917 0.004694681880437 0.003846075474287 + 29 -0.009132484493011 -0.000019777521166 -0.003283625071920 + 29 -0.001535941344647 0.002244946945757 0.000305653541965 + 29 0.004057860308614 -0.003672257873097 0.007673008185779 + 29 0.001809797762384 0.003566185974632 0.011123805164819 + 29 -0.010515294157892 -0.006622025822828 0.004917745362544 + 29 -0.003965914481024 0.006828811267064 0.001756828648817 + 29 0.006257263482740 -0.000038552020574 -0.003386843220624 + 29 -0.005282025264904 0.000350151099495 0.000177169255425 + 29 0.000778724639238 -0.002113955078089 0.005027939241262 + 29 -0.003756770834711 -0.001967682795303 -0.001356319256967 + 29 0.008563746335428 0.003413615411913 0.000665507014142 + 29 -0.006839768312348 -0.011584413274844 0.005534944868700 + 29 0.007456260811251 0.005116909668975 0.005677615639991 + 29 -0.000555133491902 -0.003769358278808 0.008062554893759 + 29 0.005700353466611 0.006108697663925 0.001849110645673 + 29 -0.001087671371078 0.000959708976575 0.000598291648990 + 29 0.008846725738627 -0.004325093711199 -0.001322588410149 + 29 0.002391573088688 0.003504650772301 0.004337141733674 + 29 -0.001710391850114 -0.003353917756796 0.014064633176726 + 29 0.011415108871502 0.000815243959354 0.006408345161198 + 29 0.004484807558923 -0.006244714152043 0.007245472497770 + 29 -0.007646220879682 -0.007067842818912 -0.003908614855845 + 29 -0.004772850012563 0.003946175826919 0.006179019655541 + 29 -0.005969207498602 0.010209446955324 0.009175735268622 + 29 0.006689087759313 -0.001601218995437 -0.005189692004533 + 29 0.001427627084915 -0.006845617767210 0.000633744221694 + 29 -0.001517815280579 0.001443501015130 0.007689345431590 + 29 -0.000411393219557 0.011906700501759 0.004136714571113 + 29 -0.000526590000254 0.006357141218296 -0.004750681377655 + 29 0.000818784546972 0.001238967981823 -0.001092994803903 + 29 -0.001805323767514 0.011823095496563 -0.000816167742783 + 29 -0.003694517561268 -0.003355669273135 0.009906614874942 + 29 -0.001228116847457 -0.005631911028706 -0.001852319903637 + 29 0.002338966784806 -0.009543283566202 0.007797417520683 + 29 0.009986103678284 0.011655823205010 -0.000179330815323 + 29 -0.004682812354625 -0.001498070294108 0.000149118591027 + 29 -0.008520400836320 0.004631448184907 0.011409793682555 + 29 -0.009136465019556 -0.006247564796127 -0.000617386152946 + 29 0.000681323832502 -0.000515212553420 -0.001367258594728 + 29 0.002867562095140 -0.000483985531901 0.003155494507920 + 29 0.003636571607030 -0.001904236784957 -0.008300941386488 + 29 -0.007231513237708 0.003149041874145 0.010416551617879 + 29 0.005390507631888 -0.011157649824025 0.004728909520686 + 29 0.009334040170392 0.002148715396834 0.001359197915076 + 29 -0.004350894174200 0.002254644056037 0.005097540576389 + 29 0.005033201426214 -0.003428043629067 0.003535174443458 + 29 0.001095897800763 0.002854112171144 -0.011718385834250 + 29 0.005119441659237 0.000883641048736 0.008832139320246 + 29 0.011911668331310 0.002304361732545 -0.008046545502967 + 29 -0.004652668790947 -0.003018478258060 0.002361683812137 + 29 0.002352230960055 0.004436926294208 -0.001861027851932 + 29 0.008419873249037 0.009138687568965 0.002172270386759 + 29 -0.000707295287723 -0.007997763265361 -0.010320410750852 + 29 -0.002282003975659 0.012692456806231 0.000103165088031 + 29 -0.005240411733448 -0.001358080224865 0.004132502162409 + 29 0.007062811724072 0.002061473297018 0.003854310728749 + 29 0.009367868308287 -0.007128779775976 0.008682067208719 + 29 0.004220951109275 0.000144053726909 -0.008169153140453 + 29 -0.006011201927522 0.002111570438933 0.003045787126743 + 29 -0.000550909661738 -0.004565858364498 -0.002297184350582 + 29 0.007036642809877 -0.006515332422231 0.012601706662458 + 29 -0.008236056618573 0.001021254391216 0.012630177007801 + 29 -0.005274571084196 0.001706186748030 -0.009309838746951 + 29 0.001758041629407 -0.009218075355442 0.003210890743364 + 29 0.005354370974113 -0.008470132796874 -0.004599990043606 + 29 -0.008788102574669 0.004062874412940 0.005760847454490 + 29 -0.013073814601475 0.005651642320711 0.003641967226830 + 29 0.007619729340002 -0.002013585174505 -0.005168130170171 + 29 -0.002029001922034 -0.014774856177006 -0.010798064153203 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459051E+06 + 29 0.1661873833E+03 -0.1678639611E+04 0.1899799440E+02 + 29 0.1661919453E+03 -0.1678797948E+04 0.1899798074E+02 + 29 0.1661711860E+03 -0.1678671830E+04 0.1899919907E+02 + 29 0.1661783540E+03 -0.1678381689E+04 0.1900257601E+02 + 29 0.1662047320E+03 -0.1678518309E+04 0.1900125515E+02 + 29 0.1661897320E+03 -0.1678339688E+04 0.1900262919E+02 + 29 0.1661984651E+03 -0.1678444860E+04 0.1900312794E+02 + 29 0.1661801775E+03 -0.1678832658E+04 0.1899437574E+02 + 29 0.1662212852E+03 -0.1678659828E+04 0.1899873180E+02 + 29 0.1661976896E+03 -0.1678854633E+04 0.1899680185E+02 + 29 0.1661782603E+03 -0.1678486663E+04 0.1900166980E+02 + 29 0.1662342108E+03 -0.1678540716E+04 0.1900000527E+02 + 29 0.1661654941E+03 -0.1678447128E+04 0.1900032606E+02 + 29 0.1662300949E+03 -0.1678339402E+04 0.1900278731E+02 + 29 0.1662129580E+03 -0.1678843187E+04 0.1899637089E+02 + 29 0.1661787800E+03 -0.1678482528E+04 0.1900125541E+02 + 29 0.1662123675E+03 -0.1678536976E+04 0.1900027758E+02 + 29 0.1661540307E+03 -0.1678490466E+04 0.1900219069E+02 + 29 0.1661962120E+03 -0.1678665406E+04 0.1899745596E+02 + 29 0.1661765136E+03 -0.1678797401E+04 0.1899626589E+02 + 29 0.1661930849E+03 -0.1678518906E+04 0.1899986829E+02 + 29 0.1662037780E+03 -0.1678920277E+04 0.1899600534E+02 + 29 0.1662143094E+03 -0.1678486646E+04 0.1900074339E+02 + 29 0.1661857443E+03 -0.1678566946E+04 0.1899941772E+02 + 29 0.1661848209E+03 -0.1678893659E+04 0.1899464498E+02 + 29 0.1662313275E+03 -0.1678247070E+04 0.1900372856E+02 + 29 0.1661789478E+03 -0.1678420670E+04 0.1899874504E+02 + 29 0.1662476127E+03 -0.1678553485E+04 0.1899898068E+02 + 29 0.1662579832E+03 -0.1678106918E+04 0.1900606404E+02 + 29 0.1661918533E+03 -0.1678472521E+04 0.1899818756E+02 + 29 0.1662184753E+03 -0.1678342709E+04 0.1900075872E+02 + 29 0.1662036500E+03 -0.1678247659E+04 0.1900214879E+02 + 29 0.1661677967E+03 -0.1678479795E+04 0.1900154574E+02 + 29 0.1662403238E+03 -0.1678178214E+04 0.1900529670E+02 + 29 0.1661841548E+03 -0.1678562284E+04 0.1899672037E+02 + 29 0.1661528911E+03 -0.1678733469E+04 0.1899695475E+02 + 29 0.1662299572E+03 -0.1678600553E+04 0.1899822839E+02 + 29 0.1662030059E+03 -0.1678597460E+04 0.1899951499E+02 + 29 0.1661784376E+03 -0.1678618818E+04 0.1899632211E+02 + 29 0.1662250912E+03 -0.1678416063E+04 0.1900085637E+02 + 29 0.1661898247E+03 -0.1678410760E+04 0.1900299402E+02 + 29 0.1661704896E+03 -0.1678640327E+04 0.1899784811E+02 + 29 0.1661985291E+03 -0.1678476838E+04 0.1899901532E+02 + 29 0.1662075652E+03 -0.1678426601E+04 0.1900121886E+02 + 29 0.1661920837E+03 -0.1678693124E+04 0.1899834664E+02 + 29 0.1661965076E+03 -0.1678471829E+04 0.1899988780E+02 + 29 0.1662109693E+03 -0.1678314367E+04 0.1900180533E+02 + 29 0.1661475630E+03 -0.1678851664E+04 0.1899571616E+02 + 29 0.1661895910E+03 -0.1678207190E+04 0.1900340891E+02 + 29 0.1662207567E+03 -0.1678377266E+04 0.1899966211E+02 + 29 0.1662713280E+03 -0.1678369265E+04 0.1900005741E+02 + 29 0.1662423606E+03 -0.1678178020E+04 0.1900270945E+02 + 29 0.1662384601E+03 -0.1678387626E+04 0.1899933402E+02 + 29 0.1662581969E+03 -0.1678181838E+04 0.1900161031E+02 + 29 0.1661874905E+03 -0.1678366868E+04 0.1900082291E+02 + 29 0.1662241395E+03 -0.1678143641E+04 0.1900249707E+02 + 29 0.1661859147E+03 -0.1678347710E+04 0.1900064391E+02 + 29 0.1661871773E+03 -0.1678398295E+04 0.1900017083E+02 + 29 0.1662483917E+03 -0.1678477435E+04 0.1899924861E+02 + 29 0.1661860020E+03 -0.1678232403E+04 0.1900259878E+02 + 29 0.1662099648E+03 -0.1678409336E+04 0.1899952120E+02 + 29 0.1662072626E+03 -0.1678602837E+04 0.1899685216E+02 + 29 0.1662071544E+03 -0.1678187437E+04 0.1900463981E+02 + 29 0.1661743417E+03 -0.1678687231E+04 0.1899650915E+02 + 29 0.1662150399E+03 -0.1678298793E+04 0.1900012881E+02 + 29 0.1661821110E+03 -0.1678620602E+04 0.1899723227E+02 + 29 0.1662211314E+03 -0.1678056733E+04 0.1900518429E+02 + 29 0.1662027979E+03 -0.1678330263E+04 0.1899998814E+02 + 29 0.1662085216E+03 -0.1678227021E+04 0.1900086753E+02 + 29 0.1661955384E+03 -0.1678196832E+04 0.1900365883E+02 + 29 0.1662078153E+03 -0.1678636798E+04 0.1899819040E+02 + 29 0.1661751324E+03 -0.1678406120E+04 0.1899958571E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8100000000E+02, Etot,Ep,Ek (eV) = -0.3576715735E+06 -0.3576794537E+06 0.7880201228E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8100000000E+02 0.84672E+03 0.30000E+03 0.29781E+03 0.10000E+03 0.24122E+05 + TOTAL MOMENTUM + 0.22046E+01 -0.20263E+01 0.92032E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7309027206E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726836E+03 -0.757439E+00 -0.115620E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.757434E+00 0.726582E+03 -0.253710E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.115661E-01 -0.253717E+00 0.728189E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630592346E-02 0.4825547430E-05 0.7367315218E-07 + 0.4825547430E-05 -0.4628974121E-02 0.1616383908E-05 + 0.7367315218E-07 0.1616383908E-05 -0.4639212773E-02 + Position (normalized), move_x, move_y, move_z + 29 0.000588495169464 0.997968529734219 0.993524434443267 1 1 1 + 29 0.158196779166418 0.164185857856521 0.987036165326747 1 1 1 + 29 0.160168685033837 0.989077982886358 0.244955867414792 1 1 1 + 29 0.003292149925317 0.167808422474914 0.259408620578327 1 1 1 + 29 0.978231523834462 0.999813436985921 0.481224566833054 1 1 1 + 29 0.166375985872756 0.153368999253428 0.507701426622547 1 1 1 + 29 0.175741126249438 0.993228467248500 0.745579608203970 1 1 1 + 29 0.997708276280197 0.157614196639131 0.736397694165529 1 1 1 + 29 0.993869773195192 0.319258317404061 0.018817728275519 1 1 1 + 29 0.153683596471618 0.484425459191098 0.018954122248205 1 1 1 + 29 0.166448883514032 0.335721818338137 0.285070380968247 1 1 1 + 29 0.006296380515845 0.509817981135966 0.267424154350460 1 1 1 + 29 0.998438176132616 0.332184061289837 0.502753578177030 1 1 1 + 29 0.166760082182357 0.501841918366132 0.530155136368801 1 1 1 + 29 0.184581168173048 0.326529427884740 0.742417830758754 1 1 1 + 29 0.994149734608829 0.491673764254263 0.767344593254991 1 1 1 + 29 0.993750168608248 0.677586634525021 0.001157385943933 1 1 1 + 29 0.165488837310593 0.830918546269060 0.996966125205483 1 1 1 + 29 0.174354623497073 0.668501128173274 0.277070709089930 1 1 1 + 29 0.001929577961560 0.822461131125579 0.264614827143872 1 1 1 + 29 0.999178793445495 0.661091510200891 0.524526941491523 1 1 1 + 29 0.180706887523750 0.827965083932152 0.515616651631148 1 1 1 + 29 0.160593326862667 0.653540898952809 0.774800717810145 1 1 1 + 29 0.001595688674106 0.847244336562626 0.732175206143808 1 1 1 + 29 0.331979228685414 0.008725373365681 0.014166806371957 1 1 1 + 29 0.504208119262080 0.161103266772723 0.975708384136297 1 1 1 + 29 0.503386151779685 0.005639269335875 0.245992262046734 1 1 1 + 29 0.328617650496579 0.163155654799185 0.268700785295241 1 1 1 + 29 0.345550862920106 0.006605079718567 0.494603229150370 1 1 1 + 29 0.510639848034140 0.176642377859099 0.499627916102330 1 1 1 + 29 0.514174153169265 0.000738016968435 0.723626712243628 1 1 1 + 29 0.343426494194311 0.160237480974283 0.740191384974441 1 1 1 + 29 0.328121889976334 0.316660518182720 0.018461665067149 1 1 1 + 29 0.500428685981652 0.499338619679144 0.016096948954580 1 1 1 + 29 0.503905460491667 0.326594806775806 0.230812533945496 1 1 1 + 29 0.330913986961474 0.500329303372864 0.257015817764089 1 1 1 + 29 0.348156967018207 0.332427434369037 0.505165336493236 1 1 1 + 29 0.498568320746103 0.496910072153050 0.506694976073509 1 1 1 + 29 0.500410123334976 0.336730762650008 0.775395581748692 1 1 1 + 29 0.330220077046850 0.496570839448268 0.802764779809396 1 1 1 + 29 0.334049024479298 0.673502472582014 0.029250099781591 1 1 1 + 29 0.507553249226153 0.829327485230199 0.016005855781968 1 1 1 + 29 0.498985056274443 0.666903700740298 0.275958422023910 1 1 1 + 29 0.335255851697269 0.842109684042721 0.258010026967441 1 1 1 + 29 0.335303958841684 0.655463788142036 0.539865625530606 1 1 1 + 29 0.503396829843980 0.830456021345410 0.504178177790326 1 1 1 + 29 0.499990266595921 0.661426592874034 0.774814911072867 1 1 1 + 29 0.346840126812510 0.835117085273965 0.771296377040971 1 1 1 + 29 0.663986824566725 0.000826133284255 0.982640155946713 1 1 1 + 29 0.838625526027420 0.158094876586283 0.992990431444777 1 1 1 + 29 0.821015005608341 0.009055766408972 0.239463124560198 1 1 1 + 29 0.658111443199905 0.165584261611297 0.234024998566750 1 1 1 + 29 0.675136845123873 0.006843664869991 0.490857087423014 1 1 1 + 29 0.825276056923070 0.178391290658325 0.501587652746110 1 1 1 + 29 0.826573430413571 0.996943745378438 0.742491704469762 1 1 1 + 29 0.678242582765390 0.177472493836249 0.746995207680339 1 1 1 + 29 0.679131049427249 0.339288990675166 0.995391557560013 1 1 1 + 29 0.845498146626591 0.498975963197251 0.024895800414711 1 1 1 + 29 0.821794242581417 0.323764522859456 0.258106428080106 1 1 1 + 29 0.664338894465321 0.504213471502729 0.244002419788895 1 1 1 + 29 0.664887516199646 0.347164100482393 0.507678828737884 1 1 1 + 29 0.833782142628496 0.496130781128475 0.478832255729995 1 1 1 + 29 0.834245030365112 0.338384882098989 0.755661691982291 1 1 1 + 29 0.672109607422533 0.508881684871406 0.749680116021620 1 1 1 + 29 0.671017833912080 0.665443175051978 0.998334243589138 1 1 1 + 29 0.828078656324055 0.844223943276811 0.010381026020247 1 1 1 + 29 0.828840112751635 0.669299460552218 0.242086725456597 1 1 1 + 29 0.667545494140930 0.834300880020388 0.264004092080739 1 1 1 + 29 0.668732822259148 0.662771346383593 0.498531878627326 1 1 1 + 29 0.827890155353803 0.824278336028372 0.499473623170535 1 1 1 + 29 0.836908497986979 0.672507672044217 0.761218157076265 1 1 1 + 29 0.662987520947966 0.823742226969682 0.746758323417221 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.000588495169463 -0.002031470265780 -0.006475565556732 1 1 1 + 29 0.158196779166418 0.164185857856522 -0.012963834673253 1 1 1 + 29 0.160168685033837 -0.010922017113643 0.244955867414793 1 1 1 + 29 0.003292149925316 0.167808422474914 0.259408620578328 1 1 1 + 29 -0.021768476165539 -0.000186563014079 0.481224566833054 1 1 1 + 29 0.166375985872755 0.153368999253427 0.507701426622546 1 1 1 + 29 0.175741126249438 -0.006771532751500 0.745579608203970 1 1 1 + 29 -0.002291723719803 0.157614196639130 0.736397694165529 1 1 1 + 29 -0.006130226804807 0.319258317404061 0.018817728275519 1 1 1 + 29 0.153683596471618 0.484425459191098 0.018954122248205 1 1 1 + 29 0.166448883514032 0.335721818338137 0.285070380968247 1 1 1 + 29 0.006296380515845 0.509817981135967 0.267424154350460 1 1 1 + 29 -0.001561823867385 0.332184061289838 0.502753578177029 1 1 1 + 29 0.166760082182357 0.501841918366132 0.530155136368802 1 1 1 + 29 0.184581168173049 0.326529427884741 0.742417830758755 1 1 1 + 29 -0.005850265391171 0.491673764254262 0.767344593254991 1 1 1 + 29 -0.006249831391751 0.677586634525021 0.001157385943934 1 1 1 + 29 0.165488837310594 0.830918546269061 -0.003033874794518 1 1 1 + 29 0.174354623497072 0.668501128173274 0.277070709089930 1 1 1 + 29 0.001929577961559 0.822461131125579 0.264614827143872 1 1 1 + 29 -0.000821206554504 0.661091510200892 0.524526941491523 1 1 1 + 29 0.180706887523750 0.827965083932152 0.515616651631147 1 1 1 + 29 0.160593326862666 0.653540898952809 0.774800717810145 1 1 1 + 29 0.001595688674105 0.847244336562626 0.732175206143809 1 1 1 + 29 0.331979228685414 0.008725373365680 0.014166806371957 1 1 1 + 29 0.504208119262080 0.161103266772723 -0.024291615863701 1 1 1 + 29 0.503386151779685 0.005639269335874 0.245992262046734 1 1 1 + 29 0.328617650496578 0.163155654799184 0.268700785295242 1 1 1 + 29 0.345550862920107 0.006605079718568 0.494603229150370 1 1 1 + 29 0.510639848034139 0.176642377859098 0.499627916102331 1 1 1 + 29 0.514174153169265 0.000738016968435 0.723626712243628 1 1 1 + 29 0.343426494194311 0.160237480974283 0.740191384974443 1 1 1 + 29 0.328121889976333 0.316660518182720 0.018461665067148 1 1 1 + 29 0.500428685981653 0.499338619679145 0.016096948954580 1 1 1 + 29 0.503905460491668 0.326594806775806 0.230812533945496 1 1 1 + 29 0.330913986961474 0.500329303372864 0.257015817764088 1 1 1 + 29 0.348156967018207 0.332427434369036 0.505165336493235 1 1 1 + 29 0.498568320746104 0.496910072153050 0.506694976073509 1 1 1 + 29 0.500410123334975 0.336730762650008 0.775395581748691 1 1 1 + 29 0.330220077046850 0.496570839448267 0.802764779809395 1 1 1 + 29 0.334049024479298 0.673502472582015 0.029250099781591 1 1 1 + 29 0.507553249226153 0.829327485230198 0.016005855781968 1 1 1 + 29 0.498985056274443 0.666903700740298 0.275958422023910 1 1 1 + 29 0.335255851697268 0.842109684042720 0.258010026967441 1 1 1 + 29 0.335303958841684 0.655463788142034 0.539865625530605 1 1 1 + 29 0.503396829843980 0.830456021345411 0.504178177790326 1 1 1 + 29 0.499990266595921 0.661426592874035 0.774814911072866 1 1 1 + 29 0.346840126812509 0.835117085273965 0.771296377040970 1 1 1 + 29 0.663986824566724 0.000826133284255 -0.017359844053286 1 1 1 + 29 0.838625526027420 0.158094876586282 -0.007009568555223 1 1 1 + 29 0.821015005608341 0.009055766408972 0.239463124560199 1 1 1 + 29 0.658111443199905 0.165584261611296 0.234024998566750 1 1 1 + 29 0.675136845123874 0.006843664869991 0.490857087423015 1 1 1 + 29 0.825276056923070 0.178391290658325 0.501587652746110 1 1 1 + 29 0.826573430413571 -0.003056254621561 0.742491704469762 1 1 1 + 29 0.678242582765391 0.177472493836250 0.746995207680337 1 1 1 + 29 0.679131049427250 0.339288990675167 -0.004608442439987 1 1 1 + 29 0.845498146626592 0.498975963197251 0.024895800414711 1 1 1 + 29 0.821794242581418 0.323764522859457 0.258106428080105 1 1 1 + 29 0.664338894465321 0.504213471502729 0.244002419788895 1 1 1 + 29 0.664887516199646 0.347164100482393 0.507678828737884 1 1 1 + 29 0.833782142628496 0.496130781128475 0.478832255729995 1 1 1 + 29 0.834245030365112 0.338384882098989 0.755661691982293 1 1 1 + 29 0.672109607422532 0.508881684871406 0.749680116021619 1 1 1 + 29 0.671017833912079 0.665443175051978 -0.001665756410861 1 1 1 + 29 0.828078656324056 0.844223943276810 0.010381026020247 1 1 1 + 29 0.828840112751635 0.669299460552218 0.242086725456597 1 1 1 + 29 0.667545494140928 0.834300880020388 0.264004092080739 1 1 1 + 29 0.668732822259149 0.662771346383594 0.498531878627326 1 1 1 + 29 0.827890155353803 0.824278336028372 0.499473623170535 1 1 1 + 29 0.836908497986978 0.672507672044217 0.761218157076265 1 1 1 + 29 0.662987520947965 0.823742226969681 0.746758323417221 1 1 1 + Force (-force, eV/Angstrom) + 29 0.068636211321823 0.147510944218117 -0.294056016984143 + 29 -0.395959731528065 0.159703631819159 -0.419212961209377 + 29 -0.034884980748770 -0.561168023566352 -0.553578824399706 + 29 0.195851682107586 0.377522936056696 0.147779716480509 + 29 -0.762520300728468 -0.013552730386242 -0.250377881132332 + 29 0.151258201102029 -0.246100609979756 0.212834129475240 + 29 0.045412408783184 -0.335829604836289 -0.305576201845636 + 29 0.023522090437966 -0.308651060532209 -0.251534700262610 + 29 -0.235454003878837 -0.664917753178002 0.458445919904991 + 29 -0.399790899773466 -0.317148606510694 0.155810999446028 + 29 -0.245405898251637 0.243539823944467 0.626411720648219 + 29 -0.001704112037689 0.277499064848927 0.128341764016576 + 29 -0.054448281051646 -0.132128783307620 -0.376458224401574 + 29 -0.207529967157261 0.345332703930937 0.510080569193029 + 29 0.971939185006458 0.075953174715985 -0.325331332304270 + 29 -0.250593660682563 -0.142746418930866 0.236365581385985 + 29 -0.344379507800277 0.347676212005054 -0.144190214123288 + 29 -0.077392557908698 -0.088233400481988 -0.195614563621179 + 29 0.168291344429450 0.104641207981016 0.364396781478007 + 29 0.080560995825708 -0.293331908761715 0.101818322889200 + 29 -0.102699380530708 -0.309460909476540 0.348246563746323 + 29 0.251067439612456 -0.188380467400368 -0.019866913201495 + 29 -0.334973603681629 -0.681351202186801 -0.027701094171089 + 29 0.118055202043022 0.719632621755684 -0.539190525406976 + 29 -0.055954992136036 0.370930070454440 0.522359286440542 + 29 0.029693255417757 -0.047913929770658 -0.722870430018797 + 29 -0.073057308128115 0.272553066047473 -0.114428239855264 + 29 -0.099978488630697 -0.299120143167340 0.546839724207437 + 29 0.428910119288632 0.792026576748524 -0.351066954364587 + 29 -0.055052621337821 0.184785577866887 -0.005362308236443 + 29 0.322873080282288 -0.038198306698955 -0.765519591414823 + 29 0.365849240985561 -0.116023373081661 -0.406047548837822 + 29 0.109356009276458 -0.355188418195660 0.195597994386742 + 29 -0.115686471224175 -0.281739463375506 -0.012131673168782 + 29 0.103033219864942 -0.264987310030166 -0.625895251120664 + 29 -0.065719851913942 0.293323458977061 -0.177231812078410 + 29 0.446419783575438 -0.212873200697300 0.095260448290978 + 29 -0.160867319563513 -0.175658246886931 -0.174887942963027 + 29 -0.079854938133102 -0.219185926916772 0.737425113201200 + 29 -0.079952673585441 -0.159025947133810 0.893732940973727 + 29 0.044739135586487 0.322866361668441 0.561490105590582 + 29 0.159990125544255 -0.310467230187313 0.073148398600314 + 29 0.265716083603203 0.040210469934136 0.702020786120409 + 29 -0.160072838132682 0.378186657053937 0.068012536157930 + 29 -0.026676680242553 -0.341872612555677 0.488537383992837 + 29 0.341951336372442 -0.032026031808670 0.003957450504337 + 29 0.081680840992402 0.001196007887118 0.511995880906336 + 29 0.298677201938206 -0.071693652370817 0.313571339527363 + 29 0.062893064349162 0.152340031340034 -0.332693433805114 + 29 0.334179536049830 -0.454632406054628 -0.077451236626726 + 29 -0.698158030937214 0.252425164461469 -0.205945920275803 + 29 -0.547275713403623 -0.236358976144664 -0.060910834212500 + 29 0.423624984557779 0.255102683454660 -0.201838814753177 + 29 -0.353504265544758 0.551850289541138 0.174416016690085 + 29 -0.165116217063305 0.029977979713813 -0.083533316854706 + 29 0.772140018021779 0.416766264083080 -0.140744039375625 + 29 0.508012996463967 0.139229323766594 -0.186323636057356 + 29 0.384984756532472 0.067609151370348 0.535078507169995 + 29 -0.566117565538694 -0.332187673680983 0.519830757755346 + 29 -0.030283355292616 0.354262799621660 -0.321893593048931 + 29 0.229513728270675 0.446046828282449 0.101037593896431 + 29 -0.024348909418191 -0.412228192248472 -0.932624216909223 + 29 -0.314828427454086 0.008278875283808 0.151497303231243 + 29 -0.036915128003704 0.442502468464509 -0.302931463395271 + 29 0.070787112672971 -0.082227340627392 -0.460809602524431 + 29 -0.208253865491619 0.513122313303377 0.408132286713168 + 29 -0.309544022691042 -0.028852432721274 -0.513581011752279 + 29 0.225303996310002 0.001981681271629 0.578293109803139 + 29 0.047039256594733 0.183180971257185 -0.316466983520177 + 29 -0.319232889159913 -0.364432303711216 -0.082138592803678 + 29 0.072062251167728 0.282434661443779 0.143196891933522 + 29 -0.237421908877454 -0.447195368286113 -0.213340322351051 + Velocity (bohr/fs) + 29 0.004457484031402 -0.001563320379609 -0.006593340954701 + 29 0.005942272455739 -0.017504025507615 0.002540020200581 + 29 0.003116005832742 0.005002508708533 0.004123267215560 + 29 -0.009471523881883 -0.000129574656419 -0.003427248311444 + 29 -0.001363171477847 0.002321588596780 0.000386353347432 + 29 0.004139954865850 -0.003713273317819 0.007849753982805 + 29 0.001852347376522 0.003774403371028 0.011557251491501 + 29 -0.010850057550214 -0.006738385974121 0.005143694838982 + 29 -0.004023508345189 0.007234016628328 0.001677066237213 + 29 0.006568597498323 0.000053975431510 -0.003540997536824 + 29 -0.005373720763313 0.000292927599228 -0.000001354656339 + 29 0.000802099141517 -0.002259753222656 0.005143611015380 + 29 -0.003858101360378 -0.001990804730327 -0.001291276360584 + 29 0.008887585446990 0.003421766758419 0.000534836394503 + 29 -0.007330235163610 -0.011963585360868 0.005799043999977 + 29 0.007758194965851 0.005317006993995 0.005782371146587 + 29 -0.000473610342663 -0.003986345478776 0.008352773437211 + 29 0.005899297074249 0.006323230716997 0.001959971789177 + 29 -0.001171784844094 0.000958671858275 0.000508300650471 + 29 0.009097662306205 -0.004373930747665 -0.001396733080955 + 29 0.002492506557614 0.003702909783446 0.004368288508189 + 29 -0.001837697534944 -0.003402068888876 0.014503403335721 + 29 0.011866073760417 0.001036080839538 0.006609884367455 + 29 0.004590310797328 -0.006646993678364 0.007625410075395 + 29 -0.007869600558117 -0.007393464063563 -0.004181694719249 + 29 -0.004929190158133 0.004082498532329 0.006578338815393 + 29 -0.006135359362263 0.010445230745565 0.009494240901984 + 29 0.006926160497588 -0.001563161161247 -0.005510055896997 + 29 0.001346130494671 -0.007285132251127 0.000754248347852 + 29 -0.001552114630627 0.001433726725799 0.007930971429569 + 29 -0.000518427474368 0.012288626386121 0.004486163169633 + 29 -0.000649867847421 0.006590026683673 -0.004782296252155 + 29 0.000813524894053 0.001381502226834 -0.001184755901108 + 29 -0.001829022227051 0.012271573854480 -0.000842494114295 + 29 -0.003839406749997 -0.003384021648990 0.010394924051987 + 29 -0.001247803577027 -0.005889152641863 -0.001861269995823 + 29 0.002281739656903 -0.009779621229146 0.008011099273208 + 29 0.010343111307287 0.012067694332122 -0.000136269251519 + 29 -0.004804982770418 -0.001483706832763 -0.000062316481851 + 29 -0.008760892556666 0.004823473375749 0.011501312467077 + 29 -0.009431842665921 -0.006534760072162 -0.000801780204947 + 29 0.000655735027982 -0.000442375469113 -0.001431779881425 + 29 0.002880935972598 -0.000508729530159 0.003050934830770 + 29 0.003795336592580 -0.002071912894061 -0.008579098451594 + 29 -0.007450346942616 0.003345963803460 0.010593273104784 + 29 0.005460770268197 -0.011494777502055 0.004871719090966 + 29 0.009601052577263 0.002216228987374 0.001252803000793 + 29 -0.004575792389658 0.002345273334262 0.005162448880622 + 29 0.005171205242318 -0.003577667746016 0.003740680603766 + 29 0.001034079944664 0.003074547598806 -0.012058750887767 + 29 0.005480523678304 0.000838864555267 0.009166663634634 + 29 0.012437958695463 0.002443565066804 -0.008276597662375 + 29 -0.004918902519515 -0.003185909454461 0.002494510483638 + 29 0.002529245919092 0.004415304589766 -0.001968264736375 + 29 0.008729894336802 0.009415854521373 0.002265973150572 + 29 -0.000951313925873 -0.008367835144538 -0.010599488110973 + 29 -0.002498891622112 0.013045723988319 0.000161150155809 + 29 -0.005515057545194 -0.001420965254891 0.004105341424976 + 29 0.007443316319126 0.002220779757575 0.003824078394185 + 29 0.009668705732413 -0.007452124029087 0.009043582392592 + 29 0.004286053360413 0.000020372384249 -0.008452103238936 + 29 -0.006191482698897 0.002294061865871 0.003406034971241 + 29 -0.000477660968661 -0.004710232909715 -0.002412623582078 + 29 0.007262080496009 -0.006846341770970 0.013076546696053 + 29 -0.008513521247166 0.001076865564888 0.013150960167994 + 29 -0.005377754599379 0.001611268727677 -0.009715177339916 + 29 0.001900744838462 -0.009497621437808 0.003456745762957 + 29 0.005454271371656 -0.008733231040820 -0.004908729747309 + 29 -0.009075465686322 0.004139838581310 0.006029751490891 + 29 -0.013388380788985 0.005930643235625 0.003779507266629 + 29 0.007835130269202 -0.002156060871399 -0.005372152233580 + 29 -0.002024221985613 -0.015104365348659 -0.011073659278506 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459054E+06 + 29 0.1661903688E+03 -0.1678614926E+04 0.1899790177E+02 + 29 0.1661905275E+03 -0.1678811570E+04 0.1899796105E+02 + 29 0.1661694002E+03 -0.1678659726E+04 0.1899903482E+02 + 29 0.1661772328E+03 -0.1678420975E+04 0.1900280453E+02 + 29 0.1662033783E+03 -0.1678520275E+04 0.1900129655E+02 + 29 0.1661846926E+03 -0.1678353168E+04 0.1900249573E+02 + 29 0.1662023275E+03 -0.1678394343E+04 0.1900301995E+02 + 29 0.1661826241E+03 -0.1678826183E+04 0.1899464229E+02 + 29 0.1662164939E+03 -0.1678666656E+04 0.1899864519E+02 + 29 0.1662003622E+03 -0.1678845333E+04 0.1899722080E+02 + 29 0.1661756533E+03 -0.1678510191E+04 0.1900165932E+02 + 29 0.1662310114E+03 -0.1678545816E+04 0.1899984975E+02 + 29 0.1661651228E+03 -0.1678454202E+04 0.1900031379E+02 + 29 0.1662267239E+03 -0.1678353642E+04 0.1900275239E+02 + 29 0.1662086293E+03 -0.1678855683E+04 0.1899629276E+02 + 29 0.1661741272E+03 -0.1678509891E+04 0.1900123099E+02 + 29 0.1662088270E+03 -0.1678546149E+04 0.1900021331E+02 + 29 0.1661567340E+03 -0.1678475413E+04 0.1900215940E+02 + 29 0.1661965989E+03 -0.1678669263E+04 0.1899753718E+02 + 29 0.1661739361E+03 -0.1678818383E+04 0.1899622416E+02 + 29 0.1661924229E+03 -0.1678511584E+04 0.1899985455E+02 + 29 0.1662011254E+03 -0.1678908629E+04 0.1899583316E+02 + 29 0.1662169580E+03 -0.1678481702E+04 0.1900107601E+02 + 29 0.1661835849E+03 -0.1678554579E+04 0.1899925460E+02 + 29 0.1661873784E+03 -0.1678868050E+04 0.1899485127E+02 + 29 0.1662269316E+03 -0.1678252332E+04 0.1900358063E+02 + 29 0.1661757809E+03 -0.1678443808E+04 0.1899867710E+02 + 29 0.1662449661E+03 -0.1678561250E+04 0.1899908146E+02 + 29 0.1662535700E+03 -0.1678098064E+04 0.1900583946E+02 + 29 0.1661968778E+03 -0.1678459269E+04 0.1899845079E+02 + 29 0.1662146366E+03 -0.1678369608E+04 0.1900075833E+02 + 29 0.1662100783E+03 -0.1678234503E+04 0.1900236282E+02 + 29 0.1661687026E+03 -0.1678473342E+04 0.1900161292E+02 + 29 0.1662353100E+03 -0.1678216426E+04 0.1900528551E+02 + 29 0.1661792265E+03 -0.1678583850E+04 0.1899674175E+02 + 29 0.1661506477E+03 -0.1678750631E+04 0.1899697063E+02 + 29 0.1662270345E+03 -0.1678614091E+04 0.1899831592E+02 + 29 0.1661979825E+03 -0.1678681377E+04 0.1899965798E+02 + 29 0.1661758611E+03 -0.1678605210E+04 0.1899606465E+02 + 29 0.1662305973E+03 -0.1678429183E+04 0.1900109019E+02 + 29 0.1661900659E+03 -0.1678390194E+04 0.1900293509E+02 + 29 0.1661685246E+03 -0.1678641532E+04 0.1899767638E+02 + 29 0.1661997479E+03 -0.1678472673E+04 0.1899907431E+02 + 29 0.1662038858E+03 -0.1678450820E+04 0.1900121427E+02 + 29 0.1661924846E+03 -0.1678686278E+04 0.1899836900E+02 + 29 0.1661959336E+03 -0.1678472495E+04 0.1899975127E+02 + 29 0.1662136074E+03 -0.1678328345E+04 0.1900196990E+02 + 29 0.1661470449E+03 -0.1678834882E+04 0.1899572773E+02 + 29 0.1661850859E+03 -0.1678225485E+04 0.1900340340E+02 + 29 0.1662197077E+03 -0.1678340004E+04 0.1899947342E+02 + 29 0.1662663191E+03 -0.1678358349E+04 0.1899995826E+02 + 29 0.1662367415E+03 -0.1678208611E+04 0.1900263432E+02 + 29 0.1662342382E+03 -0.1678372855E+04 0.1899907524E+02 + 29 0.1662646233E+03 -0.1678149245E+04 0.1900161220E+02 + 29 0.1661901034E+03 -0.1678323491E+04 0.1900069297E+02 + 29 0.1662218061E+03 -0.1678137462E+04 0.1900234793E+02 + 29 0.1661829726E+03 -0.1678376320E+04 0.1900066884E+02 + 29 0.1661905174E+03 -0.1678385394E+04 0.1900025039E+02 + 29 0.1662533696E+03 -0.1678450031E+04 0.1899931633E+02 + 29 0.1661884591E+03 -0.1678229480E+04 0.1900269656E+02 + 29 0.1662106436E+03 -0.1678403723E+04 0.1899949656E+02 + 29 0.1662088116E+03 -0.1678586814E+04 0.1899680270E+02 + 29 0.1662050550E+03 -0.1678194462E+04 0.1900457560E+02 + 29 0.1661708854E+03 -0.1678718723E+04 0.1899665050E+02 + 29 0.1662129783E+03 -0.1678308540E+04 0.1900012861E+02 + 29 0.1661787075E+03 -0.1678641322E+04 0.1899718004E+02 + 29 0.1662199191E+03 -0.1678064939E+04 0.1900511953E+02 + 29 0.1662027493E+03 -0.1678332327E+04 0.1900005916E+02 + 29 0.1662139418E+03 -0.1678199712E+04 0.1900112002E+02 + 29 0.1661930498E+03 -0.1678193011E+04 0.1900343487E+02 + 29 0.1662051978E+03 -0.1678645980E+04 0.1899818650E+02 + 29 0.1661800364E+03 -0.1678409759E+04 0.1899974701E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8200000000E+02, Etot,Ep,Ek (eV) = -0.3576714585E+06 -0.3576794983E+06 0.8039793467E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8200000000E+02 0.86387E+03 0.30000E+03 0.30471E+03 0.10000E+03 0.24986E+05 + TOTAL MOMENTUM + 0.22212E+01 -0.20404E+01 0.92678E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1587919671E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726851E+03 -0.651878E+00 -0.183807E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.651879E+00 0.726583E+03 -0.240892E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.183517E-01 -0.240866E+00 0.728182E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630690263E-02 0.4153048786E-05 0.1170092001E-06 + 0.4153048786E-05 -0.4628981219E-02 0.1534615971E-05 + 0.1170092001E-06 0.1534615971E-05 -0.4639171587E-02 + Position (normalized), move_x, move_y, move_z + 29 0.000805933963412 0.997891070964996 0.993044011805738 1 1 1 + 29 0.158490053278320 0.163329001277716 0.987226825184945 1 1 1 + 29 0.160321264775432 0.989326468126385 0.245264038903662 1 1 1 + 29 0.002827735398011 0.167799449616557 0.259155743445445 1 1 1 + 29 0.978170209417396 0.999927030014748 0.481255523536011 1 1 1 + 29 0.166577323858473 0.153189183739039 0.508274836329188 1 1 1 + 29 0.175831366856110 0.993415337914420 0.746430331398043 1 1 1 + 29 0.997177671967839 0.157286925881086 0.736777529888645 1 1 1 + 29 0.993674716444341 0.319616622099151 0.018935905905968 1 1 1 + 29 0.154007517269059 0.484430314233825 0.018692819434948 1 1 1 + 29 0.166187886834668 0.335734437153857 0.285063715444768 1 1 1 + 29 0.006335605618992 0.509705566633037 0.267800001979188 1 1 1 + 29 0.998249940939715 0.332087657736959 0.502662832000925 1 1 1 + 29 0.167196030611976 0.502006789197224 0.530189010388002 1 1 1 + 29 0.184216014015489 0.325944018790369 0.742846498309305 1 1 1 + 29 0.994530770090106 0.491934700763191 0.767766150317746 1 1 1 + 29 0.993729421218159 0.677389319602157 0.001771425641284 1 1 1 + 29 0.165777784239416 0.831228294313951 0.997111904960434 1 1 1 + 29 0.174296160984502 0.668547264680463 0.277104164270456 1 1 1 + 29 0.002373783452386 0.822249347308447 0.264511334183281 1 1 1 + 29 0.999301365317853 0.661274701404742 0.524843627831392 1 1 1 + 29 0.180615291277662 0.827800079289822 0.516680428111781 1 1 1 + 29 0.161175778861210 0.653596312475348 0.775285726342288 1 1 1 + 29 0.001819275784380 0.846914348015795 0.732740047076360 1 1 1 + 29 0.331594888989957 0.008361327998633 0.013854677508583 1 1 1 + 29 0.503966932457496 0.161303187664527 0.976198366275491 1 1 1 + 29 0.503086715552580 0.006148013372769 0.246689696231343 1 1 1 + 29 0.328956956778047 0.163081324936418 0.268290988014111 1 1 1 + 29 0.345613675550076 0.006243387817145 0.494662219892334 1 1 1 + 29 0.510564352637429 0.176711178889930 0.500209568855200 1 1 1 + 29 0.514146551892174 0.001339052901570 0.723963717344192 1 1 1 + 29 0.343392166708502 0.160560466397859 0.739844944368179 1 1 1 + 29 0.328160897559947 0.316730539467349 0.018372733866352 1 1 1 + 29 0.500340076785181 0.499940523845244 0.016035294072441 1 1 1 + 29 0.503717038741404 0.326431219770487 0.231581378624160 1 1 1 + 29 0.330853443332854 0.500039343430895 0.256881184297244 1 1 1 + 29 0.348265397549157 0.331950813741173 0.505751810457332 1 1 1 + 29 0.499075101150297 0.497501267702545 0.506686816346305 1 1 1 + 29 0.500175774346356 0.336659758575615 0.775383282086612 1 1 1 + 29 0.329792331376600 0.496807761743693 0.803598829446667 1 1 1 + 29 0.333587605892078 0.673180743595692 0.029185417717152 1 1 1 + 29 0.507584188906491 0.829308027873401 0.015900093282508 1 1 1 + 29 0.499124043226726 0.666878548865532 0.276174795422770 1 1 1 + 29 0.335442517537332 0.842005749098555 0.257380188842376 1 1 1 + 29 0.334939911105674 0.655629755392055 0.540637333881359 1 1 1 + 29 0.503661407544709 0.829894286004309 0.504535390776457 1 1 1 + 29 0.500459074112459 0.661534931993404 0.774901415173111 1 1 1 + 29 0.346614337295022 0.835232242504469 0.771671664477537 1 1 1 + 29 0.664239196049986 0.000650162923338 0.982917956102769 1 1 1 + 29 0.838673745054288 0.158248362764502 0.992106947112519 1 1 1 + 29 0.821287817452516 0.009095013015444 0.240137496051589 1 1 1 + 29 0.658723337229408 0.165705374854136 0.233418694929413 1 1 1 + 29 0.674893408411740 0.006686128752053 0.491042131385130 1 1 1 + 29 0.825402177577965 0.178603290604920 0.501441487057853 1 1 1 + 29 0.827001373213019 0.997403860199830 0.742658749154909 1 1 1 + 29 0.678190678900516 0.177060492897232 0.746219397923559 1 1 1 + 29 0.679005333010394 0.339925799868066 0.995405328159719 1 1 1 + 29 0.845225834983417 0.498906022281115 0.025191245821712 1 1 1 + 29 0.822162089134620 0.323875414191179 0.258381407646415 1 1 1 + 29 0.664811791845770 0.503846674828022 0.244668980835744 1 1 1 + 29 0.665095449818919 0.347161979412208 0.507057957290728 1 1 1 + 29 0.833479622250367 0.496245814426304 0.479091804149511 1 1 1 + 29 0.834223878439934 0.338154549370026 0.755483180667371 1 1 1 + 29 0.672464895536934 0.508543887177885 0.750642224936850 1 1 1 + 29 0.670601128391972 0.665496395702813 0.999303464329855 1 1 1 + 29 0.827817202813878 0.844299129554508 0.009664311384357 1 1 1 + 29 0.828935199910606 0.668835340426823 0.242345600114505 1 1 1 + 29 0.667810569270675 0.833873914103140 0.263638061740737 1 1 1 + 29 0.668288810232431 0.662972455603438 0.498977371575670 1 1 1 + 29 0.827237852172783 0.824570821290250 0.499751644205770 1 1 1 + 29 0.837291039931718 0.672400292384495 0.760822703662497 1 1 1 + 29 0.662890219488728 0.823006926588393 0.745948502558067 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.000805933963411 -0.002108929035004 -0.006955988194262 1 1 1 + 29 0.158490053278319 0.163329001277716 -0.012773174815055 1 1 1 + 29 0.160321264775432 -0.010673531873616 0.245264038903662 1 1 1 + 29 0.002827735398010 0.167799449616557 0.259155743445446 1 1 1 + 29 -0.021829790582605 -0.000072969985253 0.481255523536011 1 1 1 + 29 0.166577323858473 0.153189183739039 0.508274836329187 1 1 1 + 29 0.175831366856111 -0.006584662085580 0.746430331398043 1 1 1 + 29 -0.002822328032161 0.157286925881085 0.736777529888646 1 1 1 + 29 -0.006325283555659 0.319616622099150 0.018935905905968 1 1 1 + 29 0.154007517269059 0.484430314233825 0.018692819434948 1 1 1 + 29 0.166187886834668 0.335734437153857 0.285063715444769 1 1 1 + 29 0.006335605618992 0.509705566633038 0.267800001979188 1 1 1 + 29 -0.001750059060286 0.332087657736959 0.502662832000925 1 1 1 + 29 0.167196030611976 0.502006789197225 0.530189010388003 1 1 1 + 29 0.184216014015490 0.325944018790371 0.742846498309305 1 1 1 + 29 -0.005469229909894 0.491934700763190 0.767766150317746 1 1 1 + 29 -0.006270578781840 0.677389319602156 0.001771425641285 1 1 1 + 29 0.165777784239417 0.831228294313952 -0.002888095039566 1 1 1 + 29 0.174296160984502 0.668547264680463 0.277104164270457 1 1 1 + 29 0.002373783452385 0.822249347308447 0.264511334183281 1 1 1 + 29 -0.000698634682146 0.661274701404743 0.524843627831392 1 1 1 + 29 0.180615291277662 0.827800079289823 0.516680428111780 1 1 1 + 29 0.161175778861209 0.653596312475347 0.775285726342288 1 1 1 + 29 0.001819275784379 0.846914348015795 0.732740047076360 1 1 1 + 29 0.331594888989957 0.008361327998632 0.013854677508584 1 1 1 + 29 0.503966932457495 0.161303187664527 -0.023801633724507 1 1 1 + 29 0.503086715552580 0.006148013372768 0.246689696231343 1 1 1 + 29 0.328956956778047 0.163081324936417 0.268290988014111 1 1 1 + 29 0.345613675550076 0.006243387817147 0.494662219892334 1 1 1 + 29 0.510564352637428 0.176711178889930 0.500209568855200 1 1 1 + 29 0.514146551892175 0.001339052901570 0.723963717344192 1 1 1 + 29 0.343392166708501 0.160560466397859 0.739844944368180 1 1 1 + 29 0.328160897559946 0.316730539467349 0.018372733866352 1 1 1 + 29 0.500340076785182 0.499940523845245 0.016035294072441 1 1 1 + 29 0.503717038741405 0.326431219770487 0.231581378624161 1 1 1 + 29 0.330853443332854 0.500039343430896 0.256881184297243 1 1 1 + 29 0.348265397549157 0.331950813741172 0.505751810457332 1 1 1 + 29 0.499075101150298 0.497501267702545 0.506686816346305 1 1 1 + 29 0.500175774346356 0.336659758575615 0.775383282086611 1 1 1 + 29 0.329792331376600 0.496807761743692 0.803598829446666 1 1 1 + 29 0.333587605892078 0.673180743595693 0.029185417717152 1 1 1 + 29 0.507584188906491 0.829308027873400 0.015900093282508 1 1 1 + 29 0.499124043226726 0.666878548865532 0.276174795422770 1 1 1 + 29 0.335442517537331 0.842005749098555 0.257380188842376 1 1 1 + 29 0.334939911105674 0.655629755392054 0.540637333881359 1 1 1 + 29 0.503661407544709 0.829894286004310 0.504535390776457 1 1 1 + 29 0.500459074112458 0.661534931993405 0.774901415173110 1 1 1 + 29 0.346614337295021 0.835232242504469 0.771671664477537 1 1 1 + 29 0.664239196049984 0.000650162923338 -0.017082043897230 1 1 1 + 29 0.838673745054288 0.158248362764501 -0.007893052887482 1 1 1 + 29 0.821287817452517 0.009095013015445 0.240137496051589 1 1 1 + 29 0.658723337229407 0.165705374854135 0.233418694929414 1 1 1 + 29 0.674893408411741 0.006686128752053 0.491042131385131 1 1 1 + 29 0.825402177577965 0.178603290604920 0.501441487057853 1 1 1 + 29 0.827001373213020 -0.002596139800169 0.742658749154909 1 1 1 + 29 0.678190678900517 0.177060492897233 0.746219397923557 1 1 1 + 29 0.679005333010395 0.339925799868067 -0.004594671840280 1 1 1 + 29 0.845225834983418 0.498906022281114 0.025191245821712 1 1 1 + 29 0.822162089134621 0.323875414191179 0.258381407646415 1 1 1 + 29 0.664811791845769 0.503846674828022 0.244668980835745 1 1 1 + 29 0.665095449818919 0.347161979412208 0.507057957290728 1 1 1 + 29 0.833479622250367 0.496245814426304 0.479091804149512 1 1 1 + 29 0.834223878439934 0.338154549370027 0.755483180667373 1 1 1 + 29 0.672464895536933 0.508543887177885 0.750642224936850 1 1 1 + 29 0.670601128391971 0.665496395702813 -0.000696535670145 1 1 1 + 29 0.827817202813879 0.844299129554507 0.009664311384357 1 1 1 + 29 0.828935199910606 0.668835340426823 0.242345600114505 1 1 1 + 29 0.667810569270674 0.833873914103141 0.263638061740737 1 1 1 + 29 0.668288810232432 0.662972455603439 0.498977371575670 1 1 1 + 29 0.827237852172783 0.824570821290251 0.499751644205770 1 1 1 + 29 0.837291039931718 0.672400292384495 0.760822703662497 1 1 1 + 29 0.662890219488727 0.823006926588391 0.745948502558066 1 1 1 + Force (-force, eV/Angstrom) + 29 0.098849831166110 0.153319804876260 -0.337422372951790 + 29 -0.359554659726081 0.073125845503031 -0.430304534559241 + 29 -0.021505670042686 -0.546622884936228 -0.560718528621094 + 29 0.151629900765627 0.379536902676273 0.142868763448279 + 29 -0.783744439365964 0.019145674523816 -0.259672008141752 + 29 0.177343898190309 -0.255363126634224 0.259078458051001 + 29 0.049098310882542 -0.317704111934087 -0.248573143727055 + 29 -0.047761013591133 -0.348987045101999 -0.221875341069566 + 29 -0.277598767902787 -0.631375099043307 0.463193341573751 + 29 -0.359557339200058 -0.306799825281493 0.109949991806513 + 29 -0.269806035311624 0.262288109823965 0.614101374747525 + 29 -0.005580464300425 0.271141621096507 0.138675140097636 + 29 -0.082947112002355 -0.147868186136795 -0.398707407761664 + 29 -0.179197422706492 0.382350501076905 0.497042224128043 + 29 0.964250245788351 0.027279443961314 -0.311301249310180 + 29 -0.224941992278385 -0.116194313735149 0.250936576433206 + 29 -0.361578217480568 0.333103491847956 -0.115910538939483 + 29 -0.050017386859346 -0.057701762418154 -0.208109598911149 + 29 0.152831715924897 0.110325178006504 0.351507857790399 + 29 0.123229468429361 -0.319229289409731 0.072307753790843 + 29 -0.109424731106148 -0.293873887172714 0.362766676501057 + 29 0.233668784316065 -0.200236086201562 0.031889785450012 + 29 -0.267748112649345 -0.694112414209976 -0.026827633375858 + 29 0.147530995656427 0.693263321328947 -0.514233929882496 + 29 -0.120704560226873 0.341966007271038 0.502254675398510 + 29 0.013017627558311 -0.028649995914338 -0.713647246864972 + 29 -0.116778556115787 0.316796933400456 -0.068681853444919 + 29 -0.064101155965638 -0.303173971412429 0.521151448957166 + 29 0.443451906921474 0.780911280725128 -0.365545287828870 + 29 -0.079827064033579 0.189757112734725 0.040252328896793 + 29 0.320720388973214 0.034517220837202 -0.762575012661765 + 29 0.359739583201942 -0.072203083854893 -0.446428159904980 + 29 0.120313957025882 -0.344056412163556 0.183433908917970 + 29 -0.132338053916219 -0.220315525466179 -0.049695360705828 + 29 0.083089514703867 -0.295395054694099 -0.585964666216902 + 29 -0.079416768605416 0.281814130971290 -0.205204249262346 + 29 0.464462003960455 -0.285952980957437 0.136020981699978 + 29 -0.108923716101570 -0.120712183202637 -0.186881932709049 + 29 -0.105637542644388 -0.244378810772828 0.726899923421023 + 29 -0.123059371322795 -0.120127569986673 0.936260198396399 + 29 -0.001401592300238 0.292120687092300 0.543634661331757 + 29 0.166850875518985 -0.326451031827071 0.061846068755504 + 29 0.292978529544682 0.047130996945830 0.730064941951232 + 29 -0.144393723182135 0.374893494994261 0.012362870054168 + 29 -0.080214168101070 -0.328440138644517 0.517736059394477 + 29 0.387616369024869 -0.094685248293001 0.010646012930131 + 29 0.138905878767143 0.015984603791407 0.523652269844537 + 29 0.255900254930706 -0.058372447416491 0.330112739123928 + 29 0.090851264491782 0.140393131857820 -0.317608657888749 + 29 0.350865410270748 -0.449264059333195 -0.143294901666015 + 29 -0.672228962255789 0.264358426982135 -0.147923973993190 + 29 -0.497839738149043 -0.230944233567016 -0.090418678190394 + 29 0.407717829415944 0.242410047679410 -0.183885678471861 + 29 -0.333839250200997 0.586114380350872 0.175347916602412 + 29 -0.119402262914650 0.096795914961782 -0.061853831642346 + 29 0.778927578154455 0.362160614146426 -0.204037370648732 + 29 0.514305488148948 0.211591996855109 -0.190724236668835 + 29 0.356909921918400 0.050459965395610 0.562851670463660 + 29 -0.548178823295051 -0.333850252884165 0.557517096277858 + 29 0.038813405788205 0.318816660551173 -0.281452465992682 + 29 0.253839466547527 0.459099918137803 0.060777457470134 + 29 -0.059744837104898 -0.419195728944500 -0.953037096733430 + 29 -0.326078987168171 -0.019364276285570 0.141071967862481 + 29 -0.021954752127505 0.401228007268552 -0.261332145095469 + 29 0.022621365662085 -0.083503324123992 -0.420957136548725 + 29 -0.238535153601638 0.534951221675723 0.372908678130231 + 29 -0.312808367557360 -0.090495620867546 -0.519284115080067 + 29 0.253739561904034 -0.042074735920803 0.573925229101352 + 29 -0.006964475794658 0.237353862732205 -0.294106219758501 + 29 -0.402401354446169 -0.351051292059337 -0.064548779168173 + 29 0.114657308775957 0.288026845129308 0.103252761036734 + 29 -0.251756575475653 -0.537399704380036 -0.298426590804273 + Velocity (bohr/fs) + 29 0.004466067107738 -0.001618105226723 -0.006550782122586 + 29 0.006094650423063 -0.017665957259853 0.002680975299148 + 29 0.003146984024207 0.005198716978272 0.004313962375997 + 29 -0.009591039262080 -0.000239534154084 -0.003494240484635 + 29 -0.001150524998093 0.002337814062877 0.000462629597244 + 29 0.004123009517753 -0.003668307576507 0.007839387852323 + 29 0.001852327305642 0.003896194020415 0.011721825495043 + 29 -0.010926161634521 -0.006693124434040 0.005249594398840 + 29 -0.003979149733354 0.007473737247688 0.001556662188892 + 29 0.006726122118809 0.000144213649455 -0.003605240609055 + 29 -0.005338956191046 0.000222242362008 -0.000179985931993 + 29 0.000809032114680 -0.002355329111317 0.005142895969494 + 29 -0.003866620212823 -0.001965092216104 -0.001189132942012 + 29 0.009008468149766 0.003342089257491 0.000393744371315 + 29 -0.007662800261225 -0.012066212715374 0.005933253488707 + 29 0.007883580136746 0.005393296532299 0.005754623091965 + 29 -0.000375433898747 -0.004113614047283 0.008451499891840 + 29 0.005960919094114 0.006390630088621 0.002032482016809 + 29 -0.001226619338252 0.000934751532693 0.000408946433965 + 29 0.009135057500407 -0.004317814570260 -0.001432051679719 + 29 0.002541334903715 0.003816947830848 0.004297954842011 + 29 -0.001920975696102 -0.003371069055794 0.014608066753762 + 29 0.012039907163601 0.001241734206917 0.006666224981155 + 29 0.004585742838971 -0.006899197659225 0.007833031300364 + 29 -0.007901893469478 -0.007550351128629 -0.004359904993083 + 29 -0.004971499824465 0.004123471503382 0.006833440446167 + 29 -0.006153032908787 0.010436994807811 0.009590255098615 + 29 0.007000595485110 -0.001487903994976 -0.005704256690413 + 29 0.001230394179423 -0.007565061928850 0.000862966304566 + 29 -0.001544079378791 0.001390313951100 0.007984127926171 + 29 -0.000614901523072 0.012379303774545 0.004739103093966 + 29 -0.000759112622900 0.006665472745356 -0.004694630514348 + 29 0.000786422627287 0.001492320883573 -0.001248023836459 + 29 -0.001806726611480 0.012433886949371 -0.000839772045543 + 29 -0.003894371799880 -0.003328156884900 0.010645675081599 + 29 -0.001236059054259 -0.006015168496036 -0.001819857042941 + 29 0.002167320361131 -0.009779537003187 0.008036565198069 + 29 0.010457833857032 0.012198895304261 -0.000085177697572 + 29 -0.004813522295574 -0.001427842429604 -0.000273621619175 + 29 -0.008795929347688 0.004899052868823 0.011322183708547 + 29 -0.009507273285896 -0.006671249915638 -0.000966788721385 + 29 0.000613483594484 -0.000353910875669 -0.001461721021842 + 29 0.002821623673588 -0.000525037774404 0.002867110129206 + 29 0.003867018665031 -0.002195548032097 -0.008653606557389 + 29 -0.007489610265840 0.003467027501632 0.010526090422713 + 29 0.005395779213867 -0.011560856163364 0.004905354472812 + 29 0.009639722069096 0.002230013045725 0.001112870500028 + 29 -0.004689213197056 0.002381206077865 0.005107635763032 + 29 0.005187002728262 -0.003646063544832 0.003861758547135 + 29 0.000943026242537 0.003227253924356 -0.012115426696979 + 29 0.005718049767595 0.000770606718198 0.009284862462242 + 29 0.012679687575928 0.002528777595170 -0.008315523507338 + 29 -0.005074691738575 -0.003280917565119 0.002568350229216 + 29 0.002646770566540 0.004283839138544 -0.002033066072499 + 29 0.008834903194242 0.009466673528527 0.002303530237066 + 29 -0.001181630653943 -0.008541377803553 -0.010627599183071 + 29 -0.002664426602703 0.013090910559888 0.000216623406827 + 29 -0.005662340433065 -0.001448389981693 0.003977366696716 + 29 0.007658366676860 0.002332973758475 0.003697004012835 + 29 0.009738405532155 -0.007603708223859 0.009196800360689 + 29 0.004247897174459 -0.000109810143328 -0.008537406213815 + 29 -0.006224793752406 0.002430607362677 0.003702537241563 + 29 -0.000388880826233 -0.004743190220805 -0.002472449209031 + 29 0.007323830595687 -0.007018054066502 0.013253722351787 + 29 -0.008589424919895 0.001108628813575 0.013374398948067 + 29 -0.005352871826268 0.001472176743090 -0.009898908287561 + 29 0.002004300840287 -0.009550109519666 0.003630826014353 + 29 0.005425305585663 -0.008791523598189 -0.005110647170558 + 29 -0.009147812178383 0.004109654996258 0.006161901125073 + 29 -0.013382687724501 0.006077171863252 0.003828354610388 + 29 0.007865721772837 -0.002254018067420 -0.005447047719194 + 29 -0.001968634592594 -0.015073396766116 -0.011081204569166 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459052E+06 + 29 0.1661936503E+03 -0.1678601812E+04 0.1899791360E+02 + 29 0.1661889294E+03 -0.1678784448E+04 0.1899769073E+02 + 29 0.1661682642E+03 -0.1678675373E+04 0.1899908962E+02 + 29 0.1661750332E+03 -0.1678400603E+04 0.1900269373E+02 + 29 0.1662017875E+03 -0.1678510385E+04 0.1900131656E+02 + 29 0.1661793331E+03 -0.1678348949E+04 0.1900226324E+02 + 29 0.1662072873E+03 -0.1678376773E+04 0.1900313386E+02 + 29 0.1661852074E+03 -0.1678800406E+04 0.1899478928E+02 + 29 0.1662120877E+03 -0.1678677933E+04 0.1899860233E+02 + 29 0.1662030780E+03 -0.1678818730E+04 0.1899752780E+02 + 29 0.1661736193E+03 -0.1678553548E+04 0.1900176978E+02 + 29 0.1662274355E+03 -0.1678536026E+04 0.1899959472E+02 + 29 0.1661653777E+03 -0.1678482651E+04 0.1900042696E+02 + 29 0.1662229000E+03 -0.1678353935E+04 0.1900261197E+02 + 29 0.1662047949E+03 -0.1678884539E+04 0.1899629904E+02 + 29 0.1661690679E+03 -0.1678509597E+04 0.1900101140E+02 + 29 0.1662057112E+03 -0.1678567894E+04 0.1900023366E+02 + 29 0.1661595715E+03 -0.1678449991E+04 0.1900207408E+02 + 29 0.1661971153E+03 -0.1678672461E+04 0.1899762735E+02 + 29 0.1661713255E+03 -0.1678824734E+04 0.1899609981E+02 + 29 0.1661921344E+03 -0.1678517113E+04 0.1899995706E+02 + 29 0.1661991823E+03 -0.1678911644E+04 0.1899582851E+02 + 29 0.1662195708E+03 -0.1678447835E+04 0.1900121866E+02 + 29 0.1661818670E+03 -0.1678560478E+04 0.1899918346E+02 + 29 0.1661906191E+03 -0.1678860126E+04 0.1899520827E+02 + 29 0.1662232368E+03 -0.1678283634E+04 0.1900357486E+02 + 29 0.1661731205E+03 -0.1678475078E+04 0.1899865196E+02 + 29 0.1662422918E+03 -0.1678568866E+04 0.1899917064E+02 + 29 0.1662496464E+03 -0.1678123184E+04 0.1900579397E+02 + 29 0.1662017622E+03 -0.1678422343E+04 0.1899858508E+02 + 29 0.1662110447E+03 -0.1678407472E+04 0.1900081070E+02 + 29 0.1662170228E+03 -0.1678231777E+04 0.1900259367E+02 + 29 0.1661697905E+03 -0.1678478175E+04 0.1900173298E+02 + 29 0.1662298626E+03 -0.1678217920E+04 0.1900505135E+02 + 29 0.1661748449E+03 -0.1678616772E+04 0.1899684532E+02 + 29 0.1661481733E+03 -0.1678744618E+04 0.1899685660E+02 + 29 0.1662246845E+03 -0.1678631654E+04 0.1899846225E+02 + 29 0.1661916445E+03 -0.1678682199E+04 0.1899929156E+02 + 29 0.1661736135E+03 -0.1678609564E+04 0.1899594282E+02 + 29 0.1662367227E+03 -0.1678435896E+04 0.1900124685E+02 + 29 0.1661903262E+03 -0.1678348946E+04 0.1900279024E+02 + 29 0.1661669767E+03 -0.1678649523E+04 0.1899758338E+02 + 29 0.1662013231E+03 -0.1678469488E+04 0.1899918393E+02 + 29 0.1661995904E+03 -0.1678446937E+04 0.1900104198E+02 + 29 0.1661936374E+03 -0.1678696614E+04 0.1899848239E+02 + 29 0.1661960710E+03 -0.1678486780E+04 0.1899969868E+02 + 29 0.1662161965E+03 -0.1678319861E+04 0.1900202447E+02 + 29 0.1661465677E+03 -0.1678817776E+04 0.1899574692E+02 + 29 0.1661805752E+03 -0.1678238746E+04 0.1900339945E+02 + 29 0.1662190729E+03 -0.1678305903E+04 0.1899931443E+02 + 29 0.1662620206E+03 -0.1678372546E+04 0.1900004019E+02 + 29 0.1662304727E+03 -0.1678212411E+04 0.1900238804E+02 + 29 0.1662311344E+03 -0.1678416413E+04 0.1899917839E+02 + 29 0.1662714215E+03 -0.1678135301E+04 0.1900171322E+02 + 29 0.1661943546E+03 -0.1678327274E+04 0.1900084878E+02 + 29 0.1662203983E+03 -0.1678163136E+04 0.1900239541E+02 + 29 0.1661795129E+03 -0.1678354348E+04 0.1900045572E+02 + 29 0.1661941625E+03 -0.1678367853E+04 0.1900030934E+02 + 29 0.1662586696E+03 -0.1678430281E+04 0.1899946032E+02 + 29 0.1661913630E+03 -0.1678207033E+04 0.1900270721E+02 + 29 0.1662117908E+03 -0.1678407326E+04 0.1899951498E+02 + 29 0.1662107717E+03 -0.1678586645E+04 0.1899683334E+02 + 29 0.1662029202E+03 -0.1678200268E+04 0.1900450546E+02 + 29 0.1661678178E+03 -0.1678743734E+04 0.1899672437E+02 + 29 0.1662109210E+03 -0.1678298755E+04 0.1900003557E+02 + 29 0.1661751353E+03 -0.1678645979E+04 0.1899706177E+02 + 29 0.1662191335E+03 -0.1678082083E+04 0.1900514297E+02 + 29 0.1662027009E+03 -0.1678337505E+04 0.1900012089E+02 + 29 0.1662206348E+03 -0.1678184179E+04 0.1900144971E+02 + 29 0.1661905849E+03 -0.1678177045E+04 0.1900318533E+02 + 29 0.1662027540E+03 -0.1678653148E+04 0.1899818605E+02 + 29 0.1661854544E+03 -0.1678368751E+04 0.1899966278E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8300000000E+02, Etot,Ep,Ek (eV) = -0.3576717122E+06 -0.3576795250E+06 0.7812787990E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8300000000E+02 0.83948E+03 0.30000E+03 0.31115E+03 0.10000E+03 0.25826E+05 + TOTAL MOMENTUM + 0.21864E+01 -0.20076E+01 0.91186E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3806435735E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726932E+03 -0.564917E+00 -0.274740E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.564915E+00 0.726688E+03 -0.214287E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.274790E-01 -0.214328E+00 0.728236E+03 + Pressure Internal(Hartree/bohr^3) + -0.4631209126E-02 0.3599021235E-05 0.1750498780E-06 + 0.3599021235E-05 -0.4629650178E-02 0.1365330945E-05 + 0.1750498780E-06 0.1365330945E-05 -0.4639514219E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001021059013236 0.997811807096692 0.992572714028088 1 1 1 + 29 0.158787080509827 0.162474810039303 0.987425666744600 1 1 1 + 29 0.160473488224869 0.989581508011386 0.245582614875893 1 1 1 + 29 0.002363203559555 0.167785222238127 0.258900965165197 1 1 1 + 29 0.978120088985068 0.000039867492376 0.481291779270306 1 1 1 + 29 0.166775322649809 0.153013702929581 0.508840360160855 1 1 1 + 29 0.175920534619247 0.993605835662565 0.747282595788969 1 1 1 + 29 0.996650015765902 0.156965929704892 0.737160373501720 1 1 1 + 29 0.993484370051423 0.319982191101706 0.019043885573531 1 1 1 + 29 0.154335059418145 0.484439427098213 0.018430340350859 1 1 1 + 29 0.165931775428547 0.335743343767120 0.285044231985924 1 1 1 + 29 0.006374739849196 0.509589854198067 0.268171332167661 1 1 1 + 29 0.998063672108982 0.331993731001048 0.502580816806540 1 1 1 + 29 0.167632603242915 0.502165618601838 0.530212340920797 1 1 1 + 29 0.183838982653866 0.325360746979140 0.743279834465788 1 1 1 + 29 0.994913303906911 0.492196135508957 0.768180644916578 1 1 1 + 29 0.993713805713019 0.677188207752390 0.002385249248716 1 1 1 + 29 0.166066186018878 0.831537514916100 0.997261411263343 1 1 1 + 29 0.174235818480713 0.668591664142887 0.277130122250471 1 1 1 + 29 0.002814359916272 0.822042926378057 0.264406773694120 1 1 1 + 29 0.999424936095783 0.661461203173558 0.525151363322400 1 1 1 + 29 0.180520830169291 0.827638576839173 0.517738962386672 1 1 1 + 29 0.161759459926885 0.653661167929636 0.775769210165412 1 1 1 + 29 0.002039843788914 0.846576110271702 0.733313216180135 1 1 1 + 29 0.331213885637542 0.007994079180608 0.013533384207624 1 1 1 + 29 0.503726601402741 0.161502648295697 0.976701170136019 1 1 1 + 29 0.502790195762528 0.006650151277994 0.247385567669380 1 1 1 + 29 0.329295697740090 0.163011542886913 0.267872051039683 1 1 1 + 29 0.345670033551171 0.005872360709340 0.494728603897125 1 1 1 + 29 0.510490295218415 0.176777037623995 0.500787877982079 1 1 1 + 29 0.514114596481032 0.001937022512859 0.724315225627185 1 1 1 + 29 0.343352969845909 0.160883069686172 0.739509332721959 1 1 1 + 29 0.328198059453031 0.316805057895619 0.018280347822649 1 1 1 + 29 0.500253694296831 0.500542911912581 0.015974943950462 1 1 1 + 29 0.503528268569961 0.326272455969139 0.232359174654792 1 1 1 + 29 0.330794267655260 0.499746700303358 0.256751422602097 1 1 1 + 29 0.348366884245934 0.331480230931568 0.506332916642261 1 1 1 + 29 0.499581221067931 0.498091604117371 0.506682601161295 1 1 1 + 29 0.499943906492275 0.336592468039840 0.775355829048002 1 1 1 + 29 0.329368141570646 0.497045340410449 0.804409706045407 1 1 1 + 29 0.333128191321816 0.672856324318528 0.029109641352950 1 1 1 + 29 0.507612668579987 0.829293206961414 0.015793491866980 1 1 1 + 29 0.499258346476422 0.666852847864077 0.276374965757387 1 1 1 + 29 0.335630394313251 0.841897032805505 0.256752800903213 1 1 1 + 29 0.334578547752510 0.655799589352898 0.541394892564656 1 1 1 + 29 0.503919441560418 0.829336287078394 0.504890844752545 1 1 1 + 29 0.500923928166721 0.661642582242633 0.774976592770488 1 1 1 + 29 0.346385950008656 0.835347718542343 0.772038432132716 1 1 1 + 29 0.664489215100425 0.000472991420609 0.983201205662461 1 1 1 + 29 0.838716863449454 0.158407454370869 0.991230260107928 1 1 1 + 29 0.821568831049537 0.009130404025474 0.240812061678253 1 1 1 + 29 0.659339542613409 0.165829188015272 0.232816890384133 1 1 1 + 29 0.674645332544360 0.006525889458464 0.491230226278915 1 1 1 + 29 0.825532411613277 0.178806204693240 0.501292281834607 1 1 1 + 29 0.827429140727113 0.997860646219929 0.742826369355965 1 1 1 + 29 0.678128135157403 0.176645213115944 0.745451193100462 1 1 1 + 29 0.678872984650140 0.340556919359099 0.995423029362132 1 1 1 + 29 0.844949716949341 0.498835678440518 0.025473646084600 1 1 1 + 29 0.822535998682893 0.323990484555070 0.258643541683974 1 1 1 + 29 0.665282114087325 0.503477009381383 0.245338562938492 1 1 1 + 29 0.665298949052178 0.347153464749311 0.506438484663799 1 1 1 + 29 0.833179236168007 0.496366199190528 0.479370173220580 1 1 1 + 29 0.834207365058948 0.337925477315280 0.755302485960217 1 1 1 + 29 0.672818961813586 0.508201946665603 0.751605662911025 1 1 1 + 29 0.670185899556971 0.665550552019083 0.000277322794252 1 1 1 + 29 0.827560200430640 0.844366531915840 0.008942878188589 1 1 1 + 29 0.829034240617303 0.668374478463364 0.242614224490630 1 1 1 + 29 0.668070965653373 0.833449371265927 0.263261599481233 1 1 1 + 29 0.667846804941778 0.663169389699754 0.499427101058374 1 1 1 + 29 0.826593966402211 0.824866944474465 0.500029819846149 1 1 1 + 29 0.837670337601572 0.672289357653579 0.760426791034806 1 1 1 + 29 0.662796847559991 0.822282283290698 0.745148407468881 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001021059013236 -0.002188192903308 -0.007427285971912 1 1 1 + 29 0.158787080509826 0.162474810039303 -0.012574333255400 1 1 1 + 29 0.160473488224869 -0.010418491988614 0.245582614875893 1 1 1 + 29 0.002363203559554 0.167785222238127 0.258900965165197 1 1 1 + 29 -0.021879911014933 0.000039867492375 0.481291779270306 1 1 1 + 29 0.166775322649809 0.153013702929580 0.508840360160855 1 1 1 + 29 0.175920534619247 -0.006394164337435 0.747282595788970 1 1 1 + 29 -0.003349984234098 0.156965929704892 0.737160373501720 1 1 1 + 29 -0.006515629948577 0.319982191101705 0.019043885573531 1 1 1 + 29 0.154335059418145 0.484439427098213 0.018430340350859 1 1 1 + 29 0.165931775428547 0.335743343767120 0.285044231985925 1 1 1 + 29 0.006374739849196 0.509589854198068 0.268171332167661 1 1 1 + 29 -0.001936327891019 0.331993731001049 0.502580816806539 1 1 1 + 29 0.167632603242915 0.502165618601838 0.530212340920797 1 1 1 + 29 0.183838982653867 0.325360746979141 0.743279834465788 1 1 1 + 29 -0.005086696093089 0.492196135508956 0.768180644916578 1 1 1 + 29 -0.006286194286980 0.677188207752389 0.002385249248717 1 1 1 + 29 0.166066186018880 0.831537514916101 -0.002738588736657 1 1 1 + 29 0.174235818480712 0.668591664142886 0.277130122250471 1 1 1 + 29 0.002814359916271 0.822042926378057 0.264406773694119 1 1 1 + 29 -0.000575063904216 0.661461203173559 0.525151363322400 1 1 1 + 29 0.180520830169292 0.827638576839173 0.517738962386671 1 1 1 + 29 0.161759459926885 0.653661167929635 0.775769210165411 1 1 1 + 29 0.002039843788913 0.846576110271702 0.733313216180136 1 1 1 + 29 0.331213885637541 0.007994079180607 0.013533384207624 1 1 1 + 29 0.503726601402741 0.161502648295696 -0.023298829863980 1 1 1 + 29 0.502790195762528 0.006650151277993 0.247385567669380 1 1 1 + 29 0.329295697740089 0.163011542886912 0.267872051039683 1 1 1 + 29 0.345670033551171 0.005872360709341 0.494728603897125 1 1 1 + 29 0.510490295218414 0.176777037623994 0.500787877982080 1 1 1 + 29 0.514114596481032 0.001937022512859 0.724315225627185 1 1 1 + 29 0.343352969845908 0.160883069686172 0.739509332721961 1 1 1 + 29 0.328198059453030 0.316805057895619 0.018280347822648 1 1 1 + 29 0.500253694296832 0.500542911912582 0.015974943950463 1 1 1 + 29 0.503528268569962 0.326272455969139 0.232359174654792 1 1 1 + 29 0.330794267655260 0.499746700303359 0.256751422602096 1 1 1 + 29 0.348366884245933 0.331480230931567 0.506332916642261 1 1 1 + 29 0.499581221067932 0.498091604117370 0.506682601161295 1 1 1 + 29 0.499943906492275 0.336592468039840 0.775355829048001 1 1 1 + 29 0.329368141570646 0.497045340410448 0.804409706045406 1 1 1 + 29 0.333128191321816 0.672856324318529 0.029109641352950 1 1 1 + 29 0.507612668579987 0.829293206961413 0.015793491866980 1 1 1 + 29 0.499258346476423 0.666852847864077 0.276374965757387 1 1 1 + 29 0.335630394313250 0.841897032805504 0.256752800903213 1 1 1 + 29 0.334578547752510 0.655799589352897 0.541394892564656 1 1 1 + 29 0.503919441560418 0.829336287078394 0.504890844752545 1 1 1 + 29 0.500923928166721 0.661642582242634 0.774976592770487 1 1 1 + 29 0.346385950008656 0.835347718542343 0.772038432132715 1 1 1 + 29 0.664489215100423 0.000472991420609 -0.016798794337539 1 1 1 + 29 0.838716863449454 0.158407454370868 -0.008769739892072 1 1 1 + 29 0.821568831049537 0.009130404025474 0.240812061678254 1 1 1 + 29 0.659339542613408 0.165829188015272 0.232816890384133 1 1 1 + 29 0.674645332544362 0.006525889458464 0.491230226278915 1 1 1 + 29 0.825532411613277 0.178806204693240 0.501292281834607 1 1 1 + 29 0.827429140727113 -0.002139353780070 0.742826369355965 1 1 1 + 29 0.678128135157404 0.176645213115945 0.745451193100460 1 1 1 + 29 0.678872984650140 0.340556919359099 -0.004576970637868 1 1 1 + 29 0.844949716949341 0.498835678440518 0.025473646084600 1 1 1 + 29 0.822535998682893 0.323990484555070 0.258643541683973 1 1 1 + 29 0.665282114087325 0.503477009381383 0.245338562938492 1 1 1 + 29 0.665298949052178 0.347153464749311 0.506438484663800 1 1 1 + 29 0.833179236168007 0.496366199190528 0.479370173220581 1 1 1 + 29 0.834207365058947 0.337925477315281 0.755302485960219 1 1 1 + 29 0.672818961813585 0.508201946665603 0.751605662911024 1 1 1 + 29 0.670185899556971 0.665550552019083 0.000277322794253 1 1 1 + 29 0.827560200430641 0.844366531915839 0.008942878188589 1 1 1 + 29 0.829034240617303 0.668374478463364 0.242614224490630 1 1 1 + 29 0.668070965653372 0.833449371265927 0.263261599481233 1 1 1 + 29 0.667846804941779 0.663169389699755 0.499427101058374 1 1 1 + 29 0.826593966402211 0.824866944474466 0.500029819846149 1 1 1 + 29 0.837670337601571 0.672289357653578 0.760426791034806 1 1 1 + 29 0.662796847559990 0.822282283290697 0.745148407468881 1 1 1 + Force (-force, eV/Angstrom) + 29 0.127892427218298 0.158291399832173 -0.382181998775038 + 29 -0.321255513031729 -0.015484920157503 -0.442363211095713 + 29 -0.005725864863376 -0.526078516262637 -0.564518267030613 + 29 0.110352647675305 0.380255862397660 0.140719469522965 + 29 -0.802046109478016 0.052113872586136 -0.271083448078186 + 29 0.202522353497102 -0.262407478607070 0.303719047197569 + 29 0.059304718824504 -0.291348543327608 -0.183428924682870 + 29 -0.119454052477670 -0.388451008293585 -0.190621959064693 + 29 -0.317097710102396 -0.598912975738606 0.466895083331034 + 29 -0.319834820698601 -0.298063558054318 0.064933844643230 + 29 -0.291213252391587 0.283589595131884 0.599800973083626 + 29 -0.006646712831046 0.265204005099796 0.146473851588952 + 29 -0.104701315680724 -0.157391065787402 -0.423084564024311 + 29 -0.148944273911979 0.414717088562620 0.474690914447962 + 29 0.960454303172494 -0.016756367548217 -0.297937275296655 + 29 -0.204904016417225 -0.090659183505850 0.263970169883682 + 29 -0.376628558714985 0.321841635712749 -0.088880050396947 + 29 -0.019306382088150 -0.026381931458207 -0.222877007711812 + 29 0.137772479144145 0.114018119860255 0.338025181109496 + 29 0.166193060332912 -0.342809370817355 0.042057068522672 + 29 -0.117266219423305 -0.277410841554470 0.377494308612683 + 29 0.217919828905756 -0.214171200956402 0.089656558339517 + 29 -0.200876717526430 -0.714678440437428 -0.025587167031138 + 29 0.176273357091089 0.665808656303988 -0.488651548704117 + 29 -0.185167037258482 0.310591821536976 0.474598156744513 + 29 -0.008064336610971 -0.002735539850645 -0.701245696138034 + 29 -0.160574058282585 0.359416238748700 -0.022045110665282 + 29 -0.021807982090815 -0.307092378240584 0.490483833506267 + 29 0.452330605615290 0.768347137611555 -0.374473303060456 + 29 -0.107749716252135 0.195299504565686 0.090418459130705 + 29 0.317153562426667 0.108485296044555 -0.755025438922509 + 29 0.352516775768565 -0.031261013728356 -0.483667702669273 + 29 0.131612317257923 -0.331655839744211 0.172575775035654 + 29 -0.152683713606110 -0.158581661710986 -0.087977998215287 + 29 0.061371346206027 -0.319502587279864 -0.547517816102693 + 29 -0.091861557978482 0.271584902609665 -0.234181544302595 + 29 0.484878650579617 -0.354563444232699 0.168468022561190 + 29 -0.055024492536296 -0.065648133413516 -0.200928977857570 + 29 -0.129568036982753 -0.269793290822913 0.715422237959819 + 29 -0.168621747418390 -0.073192315564690 0.978735987374050 + 29 -0.041364247870931 0.265467447117815 0.523073318212870 + 29 0.171920505209673 -0.339571835766511 0.050270791264502 + 29 0.320205804365392 0.054426674621284 0.758124297036775 + 29 -0.127536951571234 0.372333770087187 -0.036790215059664 + 29 -0.132597315380988 -0.310935956206371 0.543890678361271 + 29 0.437394348259764 -0.156296796811247 0.015687492478856 + 29 0.195987870746750 0.037058791689505 0.531372070623095 + 29 0.212566856885556 -0.042083812146996 0.347231114032741 + 29 0.119420926189178 0.124944744832022 -0.304420578590550 + 29 0.370463183012458 -0.436013416015012 -0.205317275098359 + 29 -0.647618425833521 0.278621103320426 -0.094509557503420 + 29 -0.451718766486048 -0.231845101926643 -0.120143766821557 + 29 0.393911900287407 0.232706600723708 -0.166227395623295 + 29 -0.315016956245266 0.620087530779837 0.171879806189723 + 29 -0.071795711269419 0.161901392346696 -0.034976916887642 + 29 0.789840560092332 0.318313163103934 -0.259073627297624 + 29 0.516076544094697 0.282401545215357 -0.190599610370995 + 29 0.326769172926621 0.041417260361656 0.586130307436067 + 29 -0.533495590374132 -0.333986298355986 0.584545737466120 + 29 0.100602876575687 0.287180021639198 -0.249904129205753 + 29 0.282920744408786 0.468922627686537 0.015547769877136 + 29 -0.102001086667591 -0.425753402799681 -0.973145179718176 + 29 -0.332970882420015 -0.043375518224339 0.128760517034336 + 29 -0.009386412972094 0.357742339115918 -0.220115956371396 + 29 -0.029035306272399 -0.075371346461820 -0.388865467133835 + 29 -0.265153873207432 0.555045183112756 0.342878430119273 + 29 -0.313291513795438 -0.148163166500725 -0.531759512849556 + 29 0.275913167228543 -0.085865744294954 0.564188285219846 + 29 -0.064036672855255 0.293224374190239 -0.273522756185841 + 29 -0.487387731036382 -0.332458615574399 -0.042390642548243 + 29 0.156701394358367 0.294266062624133 0.064052672167060 + 29 -0.265897034771246 -0.629017423342484 -0.381651999389337 + Velocity (bohr/fs) + 29 0.004363435129286 -0.001636966155044 -0.006345156464142 + 29 0.006095536760373 -0.017395849971657 0.002762948847303 + 29 0.003101282037260 0.005269497243984 0.004406158719627 + 29 -0.009477229842505 -0.000343904545291 -0.003479555951205 + 29 -0.000906688216057 0.002290841242525 0.000530885612280 + 29 0.004003987418855 -0.003536820481278 0.007635780236449 + 29 0.001807716134057 0.003921501587678 0.011598646913780 + 29 -0.010730229301261 -0.006482717966277 0.005225603909015 + 29 -0.003831816458482 0.007531106460272 0.001399755518869 + 29 0.006716858347301 0.000228034074159 -0.003573335078710 + 29 -0.005174993764122 0.000141044391008 -0.000349929504706 + 29 0.000798026867560 -0.002394562988885 0.005021287910428 + 29 -0.003778996355588 -0.001890685278217 -0.001053430594239 + 29 0.008913253292468 0.003175988097888 0.000249231000706 + 29 -0.007816029750315 -0.011877617995637 0.005926495441563 + 29 0.007820562835900 0.005337772119595 0.005590675564777 + 29 -0.000264447641410 -0.004142028395180 0.008347502569503 + 29 0.005876877188683 0.006301919299869 0.002061805936145 + 29 -0.001248657777104 0.000888093759874 0.000304360124562 + 29 0.008949948200123 -0.004155560875217 -0.001425768929286 + 29 0.002533564159665 0.003838128206756 0.004124880354275 + 29 -0.001954988656654 -0.003258976763735 0.014360629456178 + 29 0.011916930136580 0.001422690057698 0.006568664891040 + 29 0.004467410277878 -0.006983948511347 0.007852373122708 + 29 -0.007733870322421 -0.007524282931254 -0.004430257527637 + 29 -0.004893883262447 0.004062977073939 0.006927172443995 + 29 -0.006016620722299 0.010176321332072 0.009452082608914 + 29 0.006902535053177 -0.001377601976969 -0.005758380864631 + 29 0.001083510457287 -0.007666392599329 0.000954700544345 + 29 -0.001493055295618 0.001313604289980 0.007839746210021 + 29 -0.000696005189724 0.012163924731678 0.004880448253543 + 29 -0.000848531487134 0.006575190536323 -0.004488286870696 + 29 0.000738175660809 0.001564987245949 -0.001279034465104 + 29 -0.001737695057618 0.012291931860861 -0.000806946634989 + 29 -0.003853581051753 -0.003188204122061 0.010639294531103 + 29 -0.001192207376411 -0.005999172114608 -0.001728647443129 + 29 0.001998053072655 -0.009534302040069 0.007866617206535 + 29 0.010316415274854 0.012033237835216 -0.000028637275075 + 29 -0.004704211853025 -0.001332164068742 -0.000474601858963 + 29 -0.008615841238200 0.004849388540130 0.010871244418155 + 29 -0.009351407589768 -0.006645513801614 -0.001103386207772 + 29 0.000555600152791 -0.000253537890131 -0.001454650896603 + 29 0.002689894754699 -0.000531221337792 0.002610122012834 + 29 0.003844802078908 -0.002267314662165 -0.008513799809428 + 29 -0.007341327857025 0.003503412252079 0.010209156023896 + 29 0.005193346739808 -0.011343001923546 0.004824326809920 + 29 0.009440190142409 0.002187331305483 0.000945172796771 + 29 -0.004682017402147 0.002357990583734 0.004930760690587 + 29 0.005075357290912 -0.003626389534477 0.003889455618345 + 29 0.000825500402482 0.003302416124260 -0.011874939640840 + 29 0.005815825582802 0.000681182259503 0.009173094105324 + 29 0.012615084395984 0.002554809413617 -0.008154549679782 + 29 -0.005108843305217 -0.003296854674542 0.002577720997843 + 29 0.002697427077785 0.004044667981598 -0.002050459087042 + 29 0.008722931006193 0.009280713142477 0.002281022425053 + 29 -0.001386303525808 -0.008503670235069 -0.010394254503749 + 29 -0.002769108903195 0.012814362965267 0.000267485892800 + 29 -0.005670445775839 -0.001438649095181 0.003751168061093 + 29 0.007691674498644 0.002391275401648 0.003476207069977 + 29 0.009565141946527 -0.007570172217008 0.009127542804209 + 29 0.004104576298887 -0.000240168971975 -0.008413770575856 + 29 -0.006103705753830 0.002512579946067 0.003918367501399 + 29 -0.000288949411973 -0.004659535474038 -0.002471904188081 + 29 0.007212911024470 -0.007015517815217 0.013113447922638 + 29 -0.008453193209560 0.001113776551249 0.013278962091119 + 29 -0.005196850193274 0.001293840787998 -0.009844840300774 + 29 0.002061839904030 -0.009365686828078 0.003723224386335 + 29 0.005264447315633 -0.008634810692021 -0.005192125239758 + 29 -0.008993590640894 0.003969391906533 0.006145618499811 + 29 -0.013045208434005 0.006078717822795 0.003783263343143 + 29 0.007703180823379 -0.002301387852879 -0.005385047485743 + 29 -0.001863940993948 -0.014669908385078 -0.010809831959662 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661971005E+03 -0.1678604611E+04 0.1899802986E+02 + 29 0.1661888620E+03 -0.1678790541E+04 0.1899764680E+02 + 29 0.1661672887E+03 -0.1678707117E+04 0.1899920759E+02 + 29 0.1661725624E+03 -0.1678375275E+04 0.1900255236E+02 + 29 0.1662005648E+03 -0.1678524700E+04 0.1900148375E+02 + 29 0.1661753595E+03 -0.1678385399E+04 0.1900227498E+02 + 29 0.1662132029E+03 -0.1678393372E+04 0.1900345183E+02 + 29 0.1661879035E+03 -0.1678768986E+04 0.1899489772E+02 + 29 0.1662079610E+03 -0.1678701607E+04 0.1899860422E+02 + 29 0.1662061153E+03 -0.1678779925E+04 0.1899774692E+02 + 29 0.1661710523E+03 -0.1678567314E+04 0.1900165903E+02 + 29 0.1662242056E+03 -0.1678539811E+04 0.1899943519E+02 + 29 0.1661652953E+03 -0.1678487823E+04 0.1900040890E+02 + 29 0.1662195815E+03 -0.1678363229E+04 0.1900252599E+02 + 29 0.1662004583E+03 -0.1678883469E+04 0.1899613797E+02 + 29 0.1661644501E+03 -0.1678511424E+04 0.1900082325E+02 + 29 0.1662024294E+03 -0.1678575652E+04 0.1900018388E+02 + 29 0.1661625644E+03 -0.1678436356E+04 0.1900208301E+02 + 29 0.1661970528E+03 -0.1678660916E+04 0.1899761129E+02 + 29 0.1661693039E+03 -0.1678845039E+04 0.1899608161E+02 + 29 0.1661922167E+03 -0.1678533912E+04 0.1900012395E+02 + 29 0.1661976961E+03 -0.1678930158E+04 0.1899588623E+02 + 29 0.1662221199E+03 -0.1678391265E+04 0.1900123110E+02 + 29 0.1661799877E+03 -0.1678565428E+04 0.1899915051E+02 + 29 0.1661938599E+03 -0.1678823719E+04 0.1899538219E+02 + 29 0.1662194516E+03 -0.1678306247E+04 0.1900351507E+02 + 29 0.1661707431E+03 -0.1678490205E+04 0.1899855504E+02 + 29 0.1662391198E+03 -0.1678542258E+04 0.1899904230E+02 + 29 0.1662458607E+03 -0.1678157221E+04 0.1900580377E+02 + 29 0.1662076905E+03 -0.1678402669E+04 0.1899885448E+02 + 29 0.1662071102E+03 -0.1678400290E+04 0.1900060099E+02 + 29 0.1662232285E+03 -0.1678183420E+04 0.1900253949E+02 + 29 0.1661709439E+03 -0.1678471897E+04 0.1900176551E+02 + 29 0.1662241756E+03 -0.1678185475E+04 0.1900467767E+02 + 29 0.1661700086E+03 -0.1678606474E+04 0.1899670082E+02 + 29 0.1661460840E+03 -0.1678749243E+04 0.1899683810E+02 + 29 0.1662227066E+03 -0.1678624539E+04 0.1899848768E+02 + 29 0.1661851964E+03 -0.1678633875E+04 0.1899872352E+02 + 29 0.1661724688E+03 -0.1678648207E+04 0.1899605583E+02 + 29 0.1662425544E+03 -0.1678392901E+04 0.1900116942E+02 + 29 0.1661921746E+03 -0.1678366695E+04 0.1900300835E+02 + 29 0.1661657025E+03 -0.1678670673E+04 0.1899756344E+02 + 29 0.1662033358E+03 -0.1678471087E+04 0.1899933394E+02 + 29 0.1661958698E+03 -0.1678463692E+04 0.1900096780E+02 + 29 0.1661951911E+03 -0.1678700333E+04 0.1899856779E+02 + 29 0.1661961372E+03 -0.1678469361E+04 0.1899953105E+02 + 29 0.1662190176E+03 -0.1678303304E+04 0.1900204133E+02 + 29 0.1661463421E+03 -0.1678807721E+04 0.1899581760E+02 + 29 0.1661764433E+03 -0.1678261687E+04 0.1900347451E+02 + 29 0.1662203732E+03 -0.1678344424E+04 0.1899962174E+02 + 29 0.1662580997E+03 -0.1678401458E+04 0.1900019603E+02 + 29 0.1662244778E+03 -0.1678220288E+04 0.1900218207E+02 + 29 0.1662274369E+03 -0.1678432354E+04 0.1899911875E+02 + 29 0.1662781558E+03 -0.1678120136E+04 0.1900182292E+02 + 29 0.1661992946E+03 -0.1678349118E+04 0.1900112161E+02 + 29 0.1662188061E+03 -0.1678165630E+04 0.1900227159E+02 + 29 0.1661773756E+03 -0.1678359934E+04 0.1900046859E+02 + 29 0.1661981120E+03 -0.1678359894E+04 0.1900044398E+02 + 29 0.1662642095E+03 -0.1678414650E+04 0.1899959965E+02 + 29 0.1661942662E+03 -0.1678163402E+04 0.1900259193E+02 + 29 0.1662133773E+03 -0.1678421811E+04 0.1899960877E+02 + 29 0.1662130424E+03 -0.1678590258E+04 0.1899690199E+02 + 29 0.1662004037E+03 -0.1678185595E+04 0.1900433238E+02 + 29 0.1661633660E+03 -0.1678683548E+04 0.1899635898E+02 + 29 0.1662095285E+03 -0.1678292532E+04 0.1899998160E+02 + 29 0.1661719687E+03 -0.1678665196E+04 0.1899702797E+02 + 29 0.1662183718E+03 -0.1678091990E+04 0.1900509013E+02 + 29 0.1662024476E+03 -0.1678328062E+04 0.1900008143E+02 + 29 0.1662274062E+03 -0.1678129835E+04 0.1900156766E+02 + 29 0.1661899898E+03 -0.1678220993E+04 0.1900331912E+02 + 29 0.1662004757E+03 -0.1678658362E+04 0.1899821121E+02 + 29 0.1661925547E+03 -0.1678353132E+04 0.1899978785E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8400000000E+02, Etot,Ep,Ek (eV) = -0.3576722874E+06 -0.3576795339E+06 0.7246529361E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8400000000E+02 0.77863E+03 0.30000E+03 0.31672E+03 0.10000E+03 0.26604E+05 + TOTAL MOMENTUM + 0.21048E+01 -0.19322E+01 0.87751E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5774740553E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726857E+03 -0.441323E+00 -0.120358E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.441340E+00 0.726625E+03 -0.255700E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.120499E-01 -0.255714E+00 0.728116E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630730132E-02 0.2811679243E-05 0.7672367931E-07 + 0.2811679243E-05 -0.4629253364E-02 0.1629082767E-05 + 0.7672367931E-07 0.1629082767E-05 -0.4638751240E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001228663917388 0.997732481549345 0.992121932886061 1 1 1 + 29 0.159080589380686 0.161643689902614 0.987628337252085 1 1 1 + 29 0.160621717234111 0.989836977452507 0.245904342432043 1 1 1 + 29 0.001909580591890 0.167766132115942 0.258650093945614 1 1 1 + 29 0.978082369388500 0.000148966902619 0.481332671898642 1 1 1 + 29 0.166965230488719 0.152846536280105 0.509384468854580 1 1 1 + 29 0.176006498543763 0.993795253310561 0.748115848197575 1 1 1 + 29 0.996138126471164 0.156658879631667 0.737536915292979 1 1 1 + 29 0.993303489750888 0.320346236312040 0.019139318550549 1 1 1 + 29 0.154658247057836 0.484452406193673 0.018173541940745 1 1 1 + 29 0.165686533013443 0.335748101546051 0.285012863646001 1 1 1 + 29 0.006412918527515 0.509473581173853 0.268529696157417 1 1 1 + 29 0.997883831462172 0.331904487991801 0.502509747337091 1 1 1 + 29 0.168059547323573 0.502314479185197 0.530225228667753 1 1 1 + 29 0.183458796410842 0.324793314182674 0.743707737357563 1 1 1 + 29 0.995288426860457 0.492451824564874 0.768578587980106 1 1 1 + 29 0.993703801508923 0.676988039550779 0.002984485743865 1 1 1 + 29 0.166347136584504 0.831838824773707 0.997411526853279 1 1 1 + 29 0.174175190916424 0.668633303276916 0.277148393921283 1 1 1 + 29 0.003240855169653 0.821846756229291 0.264304141266691 1 1 1 + 29 0.999546817221888 0.661646539580886 0.525443055953040 1 1 1 + 29 0.180425891815915 0.827484349353081 0.518767316554905 1 1 1 + 29 0.162330292032351 0.653734142805075 0.776240285534119 1 1 1 + 29 0.002252078859298 0.846237742509972 0.733881154906688 1 1 1 + 29 0.330845630997437 0.007632374849796 0.013210871938451 1 1 1 + 29 0.503492812644778 0.161696809217406 0.977205023829118 1 1 1 + 29 0.502503824842469 0.007133896219861 0.248063274041438 1 1 1 + 29 0.329625674941352 0.162947862743658 0.267454179396899 1 1 1 + 29 0.345718646132237 0.005500667071985 0.494800957093145 1 1 1 + 29 0.510419705317668 0.176838440981515 0.501348841741019 1 1 1 + 29 0.514079122852185 0.002517494929386 0.724672944686118 1 1 1 + 29 0.343309960908283 0.161197471397464 0.739192705966759 1 1 1 + 29 0.328232412078640 0.316882155560370 0.018186864420189 1 1 1 + 29 0.500171728745169 0.501131367214257 0.015918028487954 1 1 1 + 29 0.503343703492366 0.326122346293088 0.233127482217162 1 1 1 + 29 0.330737942184235 0.499458143143332 0.256629977037680 1 1 1 + 29 0.348458969095065 0.331027129775862 0.506894988239678 1 1 1 + 29 0.500074556310080 0.498667048773090 0.506682654773960 1 1 1 + 29 0.499720029915373 0.336530698411138 0.775314312885952 1 1 1 + 29 0.328957627969266 0.497277570904056 0.805178640025852 1 1 1 + 29 0.332681640756144 0.672536925672365 0.029025073497400 1 1 1 + 29 0.507638015494961 0.829283465101766 0.015688703234866 1 1 1 + 29 0.499384640451656 0.666827084098663 0.276554098675482 1 1 1 + 29 0.335815002278759 0.841786091467723 0.256142962404385 1 1 1 + 29 0.334228682659467 0.655969166258999 0.542120929693460 1 1 1 + 29 0.504164539403728 0.828795375045621 0.505236462543277 1 1 1 + 29 0.501373640509390 0.661746840830066 0.775038767800470 1 1 1 + 29 0.346160743064265 0.835460684826036 0.772388203229018 1 1 1 + 29 0.664730897081497 0.000298838007167 0.983483172272767 1 1 1 + 29 0.838753719601132 0.158568301110062 0.990381279419825 1 1 1 + 29 0.821851255113009 0.009161006008735 0.241470531217945 1 1 1 + 29 0.659945487642584 0.165952885000119 0.232233674764556 1 1 1 + 29 0.674398463252410 0.006366729200199 0.491416726118350 1 1 1 + 29 0.825663504534975 0.178995138371428 0.501143514090518 1 1 1 + 29 0.827846451485879 0.998302976451900 0.742990227614950 1 1 1 + 29 0.678056373700989 0.176236656625901 0.744708903577544 1 1 1 + 29 0.678737061512246 0.341167256405415 0.995444199242640 1 1 1 + 29 0.844676481730573 0.498766645838524 0.025736366026839 1 1 1 + 29 0.822907259192264 0.324107081148641 0.258886570486413 1 1 1 + 29 0.665738463583754 0.503113275921410 0.245995396481406 1 1 1 + 29 0.665493101508130 0.347138711822462 0.505835267113293 1 1 1 + 29 0.832888294735243 0.496489233378000 0.479661221797919 1 1 1 + 29 0.834195884997152 0.337703133190312 0.755123963245993 1 1 1 + 29 0.673163682949848 0.507864223235308 0.752547872805753 1 1 1 + 29 0.669782182339022 0.665604298466644 0.001233164738128 1 1 1 + 29 0.827313731540000 0.844424476956396 0.008233657978057 1 1 1 + 29 0.829134951129981 0.667927991917109 0.242886659541371 1 1 1 + 29 0.668320589359324 0.833037372933561 0.262883541460747 1 1 1 + 29 0.667417510431915 0.663357010617607 0.499870453613769 1 1 1 + 29 0.825974031307449 0.825159727972562 0.500301428501242 1 1 1 + 29 0.838037324723048 0.672177333740146 0.760040147897935 1 1 1 + 29 0.662709640732027 0.821585704658256 0.744377616444921 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001228663917388 -0.002267518450654 -0.007878067113939 1 1 1 + 29 0.159080589380685 0.161643689902614 -0.012371662747915 1 1 1 + 29 0.160621717234111 -0.010163022547493 0.245904342432043 1 1 1 + 29 0.001909580591889 0.167766132115942 0.258650093945615 1 1 1 + 29 -0.021917630611501 0.000148966902618 0.481332671898641 1 1 1 + 29 0.166965230488718 0.152846536280104 0.509384468854580 1 1 1 + 29 0.176006498543763 -0.006204746689438 0.748115848197576 1 1 1 + 29 -0.003861873528836 0.156658879631667 0.737536915292980 1 1 1 + 29 -0.006696510249112 0.320346236312039 0.019139318550549 1 1 1 + 29 0.154658247057836 0.484452406193673 0.018173541940745 1 1 1 + 29 0.165686533013443 0.335748101546051 0.285012863646001 1 1 1 + 29 0.006412918527515 0.509473581173854 0.268529696157417 1 1 1 + 29 -0.002116168537829 0.331904487991801 0.502509747337090 1 1 1 + 29 0.168059547323573 0.502314479185197 0.530225228667754 1 1 1 + 29 0.183458796410843 0.324793314182675 0.743707737357563 1 1 1 + 29 -0.004711573139543 0.492451824564874 0.768578587980106 1 1 1 + 29 -0.006296198491076 0.676988039550778 0.002984485743866 1 1 1 + 29 0.166347136584505 0.831838824773708 -0.002588473146721 1 1 1 + 29 0.174175190916423 0.668633303276916 0.277148393921283 1 1 1 + 29 0.003240855169652 0.821846756229291 0.264304141266691 1 1 1 + 29 -0.000453182778111 0.661646539580887 0.525443055953040 1 1 1 + 29 0.180425891815916 0.827484349353081 0.518767316554904 1 1 1 + 29 0.162330292032350 0.653734142805075 0.776240285534119 1 1 1 + 29 0.002252078859297 0.846237742509972 0.733881154906688 1 1 1 + 29 0.330845630997437 0.007632374849795 0.013210871938451 1 1 1 + 29 0.503492812644778 0.161696809217405 -0.022794976170880 1 1 1 + 29 0.502503824842469 0.007133896219859 0.248063274041438 1 1 1 + 29 0.329625674941351 0.162947862743657 0.267454179396900 1 1 1 + 29 0.345718646132237 0.005500667071986 0.494800957093145 1 1 1 + 29 0.510419705317668 0.176838440981515 0.501348841741020 1 1 1 + 29 0.514079122852186 0.002517494929386 0.724672944686118 1 1 1 + 29 0.343309960908283 0.161197471397464 0.739192705966760 1 1 1 + 29 0.328232412078639 0.316882155560370 0.018186864420188 1 1 1 + 29 0.500171728745170 0.501131367214258 0.015918028487955 1 1 1 + 29 0.503343703492367 0.326122346293088 0.233127482217162 1 1 1 + 29 0.330737942184235 0.499458143143332 0.256629977037679 1 1 1 + 29 0.348458969095065 0.331027129775861 0.506894988239678 1 1 1 + 29 0.500074556310081 0.498667048773090 0.506682654773960 1 1 1 + 29 0.499720029915373 0.336530698411138 0.775314312885952 1 1 1 + 29 0.328957627969266 0.497277570904055 0.805178640025851 1 1 1 + 29 0.332681640756144 0.672536925672366 0.029025073497400 1 1 1 + 29 0.507638015494960 0.829283465101765 0.015688703234866 1 1 1 + 29 0.499384640451656 0.666827084098663 0.276554098675482 1 1 1 + 29 0.335815002278758 0.841786091467723 0.256142962404385 1 1 1 + 29 0.334228682659467 0.655969166258997 0.542120929693460 1 1 1 + 29 0.504164539403728 0.828795375045622 0.505236462543276 1 1 1 + 29 0.501373640509389 0.661746840830067 0.775038767800470 1 1 1 + 29 0.346160743064264 0.835460684826036 0.772388203229017 1 1 1 + 29 0.664730897081496 0.000298838007167 -0.016516827727233 1 1 1 + 29 0.838753719601132 0.158568301110061 -0.009618720580175 1 1 1 + 29 0.821851255113009 0.009161006008735 0.241470531217945 1 1 1 + 29 0.659945487642584 0.165952885000119 0.232233674764556 1 1 1 + 29 0.674398463252412 0.006366729200199 0.491416726118350 1 1 1 + 29 0.825663504534975 0.178995138371427 0.501143514090519 1 1 1 + 29 0.827846451485879 -0.001697023548100 0.742990227614950 1 1 1 + 29 0.678056373700990 0.176236656625902 0.744708903577542 1 1 1 + 29 0.678737061512247 0.341167256405415 -0.004555800757360 1 1 1 + 29 0.844676481730573 0.498766645838524 0.025736366026840 1 1 1 + 29 0.822907259192265 0.324107081148641 0.258886570486413 1 1 1 + 29 0.665738463583754 0.503113275921410 0.245995396481407 1 1 1 + 29 0.665493101508130 0.347138711822462 0.505835267113293 1 1 1 + 29 0.832888294735243 0.496489233378000 0.479661221797919 1 1 1 + 29 0.834195884997152 0.337703133190313 0.755123963245994 1 1 1 + 29 0.673163682949847 0.507864223235308 0.752547872805753 1 1 1 + 29 0.669782182339021 0.665604298466645 0.001233164738128 1 1 1 + 29 0.827313731540001 0.844424476956395 0.008233657978057 1 1 1 + 29 0.829134951129981 0.667927991917108 0.242886659541372 1 1 1 + 29 0.668320589359322 0.833037372933562 0.262883541460747 1 1 1 + 29 0.667417510431916 0.663357010617607 0.499870453613769 1 1 1 + 29 0.825974031307449 0.825159727972562 0.500301428501242 1 1 1 + 29 0.838037324723048 0.672177333740146 0.760040147897935 1 1 1 + 29 0.662709640732027 0.821585704658256 0.744377616444921 1 1 1 + Force (-force, eV/Angstrom) + 29 0.156343691145806 0.166837634679408 -0.425325214289016 + 29 -0.285427779836199 -0.105415663533249 -0.451939531453971 + 29 0.007700678138865 -0.508207104662779 -0.568940884691132 + 29 0.066845110812213 0.384567029154266 0.134349203138943 + 29 -0.821963439577888 0.082314122098053 -0.282102362956874 + 29 0.226300266186016 -0.273133689307162 0.346663168449614 + 29 0.071418706707183 -0.278936505811311 -0.125354931390351 + 29 -0.190553592987243 -0.431199209027403 -0.157647651927856 + 29 -0.355362476747376 -0.564143541023127 0.468398004182185 + 29 -0.281434773690476 -0.290467474116801 0.018741374930435 + 29 -0.312282551527405 0.302904052755072 0.588262957058966 + 29 -0.009479851357263 0.258678312735901 0.154678880340550 + 29 -0.132700675355011 -0.169975818562194 -0.444103814703992 + 29 -0.121052994583242 0.446658955423326 0.457883121255143 + 29 0.957426681319852 -0.059217622018785 -0.284053281348149 + 29 -0.183322965810372 -0.066241771071419 0.277333804570922 + 29 -0.391297970272139 0.309997377020948 -0.062021161022015 + 29 0.010099443671957 0.005395399849068 -0.237913032493087 + 29 0.121487463722786 0.119685858589503 0.323850292889359 + 29 0.208016380193450 -0.368540537207119 0.013730757586021 + 29 -0.127641820502715 -0.259605142656584 0.390987843744114 + 29 0.204834035252723 -0.226277905172279 0.139717991528874 + 29 -0.132334537640468 -0.728070603441560 -0.022949056540422 + 29 0.203171695630986 0.638214261230956 -0.467273204208411 + 29 -0.248708426064353 0.282734869665823 0.448896884079432 + 29 -0.031807562288482 0.015459530800836 -0.693160925697515 + 29 -0.206654422830221 0.397959780549630 0.022576841588652 + 29 0.016456546169073 -0.307876461591376 0.461855006737785 + 29 0.458434524968536 0.754666484906349 -0.379266835358937 + 29 -0.133565840256165 0.198474187489271 0.135769811276105 + 29 0.317423350412717 0.176871542431511 -0.751971675427360 + 29 0.344760631065836 0.012677876246082 -0.526408648209697 + 29 0.141865190470982 -0.321984819830201 0.160166993670003 + 29 -0.168132633160119 -0.096030025836554 -0.125310704219403 + 29 0.037747897293448 -0.344554140201655 -0.505936343632374 + 29 -0.103222900923348 0.262314659407470 -0.258556465548322 + 29 0.499751388057050 -0.416435329551449 0.207135372904786 + 29 0.003894263172294 -0.006744904546406 -0.218735430375074 + 29 -0.154210158446472 -0.297717733851423 0.698978680976932 + 29 -0.211766843704041 -0.034078695024627 1.021418683689092 + 29 -0.085298911810020 0.233005168816654 0.502904341998410 + 29 0.177470521451030 -0.354323429187164 0.041449664030661 + 29 0.344474021320320 0.062437819502897 0.784898600436326 + 29 -0.114262719282029 0.368897280181450 -0.088991442471973 + 29 -0.184576763146023 -0.299592049900582 0.568957946923993 + 29 0.484317476328355 -0.214956738343785 0.022794774650872 + 29 0.246573097873036 0.055316670754213 0.537174731728074 + 29 0.171630019185521 -0.029998416369640 0.361345298056981 + 29 0.143805809496315 0.111057831909297 -0.291651304084525 + 29 0.384313826946211 -0.420748846514900 -0.267379817648476 + 29 -0.618172595598460 0.288577884609179 -0.042788067961802 + 29 -0.403862525829133 -0.224413315850641 -0.150642312796120 + 29 0.379173709617433 0.221136614202215 -0.147973356811066 + 29 -0.296059578544323 0.652786171796898 0.169528802384751 + 29 -0.022547714492931 0.224430641355563 -0.011597668574212 + 29 0.790575477973402 0.269887779836870 -0.317956092102841 + 29 0.516638315610341 0.350603752818720 -0.195334550371280 + 29 0.299296897748554 0.022141901406477 0.612264792565473 + 29 -0.514748438039852 -0.338071412498376 0.610147508245815 + 29 0.153515274904363 0.252093347324145 -0.216247558129569 + 29 0.307518385814836 0.481864224792991 -0.031444877117962 + 29 -0.138604568691094 -0.429712237012185 -0.997967850200996 + 29 -0.338052166519865 -0.067124008685948 0.121671421316839 + 29 0.006185173256935 0.319431161052722 -0.178970864957153 + 29 -0.077835417161931 -0.070017387666721 -0.354858600694419 + 29 -0.292028492710727 0.572800134986097 0.316083105058907 + 29 -0.317229656128557 -0.206553657483923 -0.537338553065755 + 29 0.295973719505173 -0.126103543617648 0.552743492331740 + 29 -0.116084711486050 0.342294136626900 -0.252034691990219 + 29 -0.557830211584821 -0.320568152004532 -0.023754096537418 + 29 0.199437363336422 0.300287482719819 0.025673248584702 + 29 -0.282890914761439 -0.713479732709688 -0.467929625413422 + Velocity (bohr/fs) + 29 0.004160429850678 -0.001621592882427 -0.005994458752474 + 29 0.005953258940776 -0.016729034236399 0.002785646936398 + 29 0.002985160462144 0.005218274511244 0.004401146720954 + 29 -0.009148169358128 -0.000438733538012 -0.003388307901114 + 29 -0.000644185339932 0.002186345098362 0.000588935053119 + 29 0.003794053247843 -0.003329312312597 0.007258994010681 + 29 0.001721787919607 0.003855307161352 0.011208869453014 + 29 -0.010285774133615 -0.006125172315650 0.005079440499846 + 29 -0.003594013135063 0.007413533756222 0.001215795307343 + 29 0.006550609865648 0.000302372111900 -0.003451638873522 + 29 -0.004896727246124 0.000053206834560 -0.000504119112975 + 29 0.000770488184942 -0.002378872198584 0.004791327974819 + 29 -0.003604415382735 -0.001773973580660 -0.000891994879765 + 29 0.008618323980929 0.002936085844173 0.000108629637394 + 29 -0.007794081571253 -0.011423252163916 0.005787055548592 + 29 0.007583094152326 0.005160477150798 0.005305637531102 + 29 -0.000146457658538 -0.004076262362044 0.008056939145616 + 29 0.005658651801019 0.006069475508294 0.002049662368012 + 29 -0.001238515828094 0.000822018565596 0.000199809590462 + 29 0.008562954054778 -0.003900189524259 -0.001380365601893 + 29 0.002473406015411 0.003770364302948 0.003862611706643 + 29 -0.001941480187176 -0.003075234477462 0.013791918223326 + 29 0.011518702695394 0.001572664019517 0.006330135796510 + 29 0.004247117252205 -0.006906659886700 0.007693639115432 + 29 -0.007383900833375 -0.007326756128245 -0.004394785717531 + 29 -0.004705466552559 0.003909419566140 0.006864729202011 + 29 -0.005740179257996 0.009689574115428 0.009098939948894 + 29 0.006645455022010 -0.001239565882624 -0.005677359831550 + 29 0.000914816236504 -0.007594442780637 0.001025153928367 + 29 -0.001403311116666 0.001209099520457 0.007515060976243 + 29 -0.000759345430849 0.011669386552941 0.004910308167887 + 29 -0.000915001587836 0.006332200763993 -0.004178431083610 + 29 0.000672100937107 0.001598551893089 -0.001278103066186 + 29 -0.001627620283552 0.011868631234770 -0.000746776714117 + 29 -0.003723590970614 -0.002975625008090 0.010390190025735 + 29 -0.001120209512161 -0.005850247043698 -0.001594706767687 + 29 0.001784798524114 -0.009069618583378 0.007519892953579 + 29 0.009938260006333 0.011593946806558 0.000031514560978 + 29 -0.004488541859844 -0.001202506549077 -0.000655999207174 + 29 -0.008240457210185 0.004683349264059 0.010183575784103 + 29 -0.008984268170534 -0.006467458089548 -0.001206612423745 + 29 0.000485657825207 -0.000146377859339 -0.001413227476315 + 29 0.002495841487379 -0.000527831072561 0.002295391668873 + 29 0.003735227078319 -0.002286976310998 -0.008178072023778 + 29 -0.007022450895328 0.003458500474833 0.009671137377421 + 29 0.004869594873992 -0.010867035134402 0.004638703911064 + 29 0.009025260956058 0.002092621947390 0.000759432790539 + 29 -0.004561216811709 0.002280059565778 0.004646823424352 + 29 0.004848717060550 -0.003524156854267 0.003828088599007 + 29 0.000688404414018 0.003299678146791 -0.011364821493793 + 29 0.005776787919402 0.000575885079652 0.008849776827005 + 29 0.012264319960914 0.002523612488639 -0.007811826784748 + 29 -0.005026848704360 -0.003237599783927 0.002525668765742 + 29 0.002682698843589 0.003714385160297 -0.002021932338478 + 29 0.008410381593775 0.008879657118618 0.002202375358420 + 29 -0.001557017993092 -0.008268838322582 -0.009924756650455 + 29 -0.002811063137914 0.012246585256372 0.000311827822565 + 29 -0.005546775356499 -0.001393858730879 0.003442333885021 + 29 0.007551940236941 0.002396568174326 0.003178164795540 + 29 0.009172075159498 -0.007363321435355 0.008852224493284 + 29 0.003868131729360 -0.000365053640359 -0.008097249239225 + 29 -0.005841837862482 0.002539162522851 0.004049504648453 + 29 -0.000183686686602 -0.004469929203181 -0.002414826933725 + 29 0.006943934669336 -0.006848799448834 0.012679800667715 + 29 -0.008122391650411 0.001092641608289 0.012887651805907 + 29 -0.004924287464691 0.001086728536322 -0.009569873048988 + 29 0.002073590535404 -0.008965907668066 0.003734661307676 + 29 0.004987289437190 -0.008282428873474 -0.005155427893994 + 29 -0.008632290839992 0.003731650472700 0.005990048714469 + 29 -0.012410774808317 0.005943592679301 0.003651257579728 + 29 0.007365301795817 -0.002299126869578 -0.005196529433221 + 29 -0.001717055690738 -0.013932934398716 -0.010286439845581 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459055E+06 + 29 0.1662005663E+03 -0.1678597206E+04 0.1899802985E+02 + 29 0.1661896358E+03 -0.1678805663E+04 0.1899769027E+02 + 29 0.1661653736E+03 -0.1678693201E+04 0.1899899725E+02 + 29 0.1661718248E+03 -0.1678413914E+04 0.1900278171E+02 + 29 0.1661995328E+03 -0.1678534445E+04 0.1900158517E+02 + 29 0.1661715028E+03 -0.1678403809E+04 0.1900218343E+02 + 29 0.1662182777E+03 -0.1678348633E+04 0.1900335320E+02 + 29 0.1661918864E+03 -0.1678762803E+04 0.1899516679E+02 + 29 0.1662035424E+03 -0.1678693957E+04 0.1899841186E+02 + 29 0.1662095713E+03 -0.1678760304E+04 0.1899808378E+02 + 29 0.1661683010E+03 -0.1678570208E+04 0.1900149517E+02 + 29 0.1662210945E+03 -0.1678545632E+04 0.1899931994E+02 + 29 0.1661649381E+03 -0.1678474637E+04 0.1900026889E+02 + 29 0.1662166678E+03 -0.1678388230E+04 0.1900253958E+02 + 29 0.1661962501E+03 -0.1678885626E+04 0.1899599622E+02 + 29 0.1661607203E+03 -0.1678549030E+04 0.1900085415E+02 + 29 0.1661990063E+03 -0.1678571176E+04 0.1900002390E+02 + 29 0.1661659874E+03 -0.1678431073E+04 0.1900211480E+02 + 29 0.1661973367E+03 -0.1678663750E+04 0.1899766998E+02 + 29 0.1661678362E+03 -0.1678882346E+04 0.1899618314E+02 + 29 0.1661921507E+03 -0.1678536785E+04 0.1900016645E+02 + 29 0.1661959949E+03 -0.1678920142E+04 0.1899578632E+02 + 29 0.1662259512E+03 -0.1678385681E+04 0.1900150645E+02 + 29 0.1661783496E+03 -0.1678565067E+04 0.1899908920E+02 + 29 0.1661976808E+03 -0.1678794131E+04 0.1899554906E+02 + 29 0.1662150931E+03 -0.1678290912E+04 0.1900325951E+02 + 29 0.1661689966E+03 -0.1678500449E+04 0.1899843914E+02 + 29 0.1662368630E+03 -0.1678539200E+04 0.1899906071E+02 + 29 0.1662411374E+03 -0.1678141567E+04 0.1900549126E+02 + 29 0.1662140937E+03 -0.1678393383E+04 0.1899916886E+02 + 29 0.1662037980E+03 -0.1678396470E+04 0.1900041756E+02 + 29 0.1662294503E+03 -0.1678128982E+04 0.1900250004E+02 + 29 0.1661716880E+03 -0.1678453438E+04 0.1900172438E+02 + 29 0.1662199401E+03 -0.1678216537E+04 0.1900468205E+02 + 29 0.1661655121E+03 -0.1678611634E+04 0.1899662819E+02 + 29 0.1661441966E+03 -0.1678771701E+04 0.1899693855E+02 + 29 0.1662211598E+03 -0.1678619461E+04 0.1899851079E+02 + 29 0.1661817910E+03 -0.1678716071E+04 0.1899891163E+02 + 29 0.1661706133E+03 -0.1678659242E+04 0.1899595405E+02 + 29 0.1662491702E+03 -0.1678388985E+04 0.1900131607E+02 + 29 0.1661936731E+03 -0.1678367852E+04 0.1900309473E+02 + 29 0.1661642171E+03 -0.1678679567E+04 0.1899744624E+02 + 29 0.1662052777E+03 -0.1678483927E+04 0.1899950974E+02 + 29 0.1661926093E+03 -0.1678486688E+04 0.1900094589E+02 + 29 0.1661962876E+03 -0.1678696161E+04 0.1899855864E+02 + 29 0.1661970556E+03 -0.1678478189E+04 0.1899948192E+02 + 29 0.1662221139E+03 -0.1678309289E+04 0.1900214325E+02 + 29 0.1661464679E+03 -0.1678813918E+04 0.1899597133E+02 + 29 0.1661725618E+03 -0.1678269308E+04 0.1900344045E+02 + 29 0.1662210337E+03 -0.1678337753E+04 0.1899966034E+02 + 29 0.1662539618E+03 -0.1678393789E+04 0.1900008954E+02 + 29 0.1662195443E+03 -0.1678257262E+04 0.1900215770E+02 + 29 0.1662231034E+03 -0.1678405010E+04 0.1899879319E+02 + 29 0.1662843170E+03 -0.1678090684E+04 0.1900184423E+02 + 29 0.1662034372E+03 -0.1678309325E+04 0.1900100009E+02 + 29 0.1662175863E+03 -0.1678154800E+04 0.1900209134E+02 + 29 0.1661765167E+03 -0.1678398317E+04 0.1900063650E+02 + 29 0.1662017439E+03 -0.1678349774E+04 0.1900053144E+02 + 29 0.1662692562E+03 -0.1678385251E+04 0.1899963032E+02 + 29 0.1661985634E+03 -0.1678179828E+04 0.1900280700E+02 + 29 0.1662139603E+03 -0.1678396868E+04 0.1899944726E+02 + 29 0.1662146872E+03 -0.1678572818E+04 0.1899685521E+02 + 29 0.1661982711E+03 -0.1678187238E+04 0.1900424343E+02 + 29 0.1661603472E+03 -0.1678691391E+04 0.1899641452E+02 + 29 0.1662083511E+03 -0.1678287465E+04 0.1899990569E+02 + 29 0.1661694712E+03 -0.1678694271E+04 0.1899704988E+02 + 29 0.1662173805E+03 -0.1678082977E+04 0.1900493107E+02 + 29 0.1662022587E+03 -0.1678318962E+04 0.1900007758E+02 + 29 0.1662344254E+03 -0.1678078622E+04 0.1900166483E+02 + 29 0.1661896439E+03 -0.1678254916E+04 0.1900331260E+02 + 29 0.1661984972E+03 -0.1678665428E+04 0.1899822086E+02 + 29 0.1662014424E+03 -0.1678383412E+04 0.1900015581E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8500000000E+02, Etot,Ep,Ek (eV) = -0.3576730791E+06 -0.3576795264E+06 0.6447295950E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8500000000E+02 0.69276E+03 0.30000E+03 0.32114E+03 0.10000E+03 0.27297E+05 + TOTAL MOMENTUM + 0.19866E+01 -0.18231E+01 0.82797E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7389890155E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726660E+03 -0.346950E+00 -0.878674E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.346959E+00 0.726441E+03 -0.262110E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.882858E-02 -0.262099E+00 0.727867E+03 + Pressure Internal(Hartree/bohr^3) + -0.4629474931E-02 0.2210410643E-05 0.5611267920E-07 + 0.2210410643E-05 -0.4628077353E-02 0.1669838700E-05 + 0.5611267920E-07 0.1669838700E-05 -0.4637161491E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001424375332410 0.997654608226380 0.991701050596811 1 1 1 + 29 0.159364195512185 0.160853080373447 0.987830731933497 1 1 1 + 29 0.160762872729102 0.990087372872434 0.246222592363561 1 1 1 + 29 0.001476370678069 0.167742690960831 0.258408266122086 1 1 1 + 29 0.978057641000246 0.000251814019337 0.481377417218684 1 1 1 + 29 0.167143122046888 0.152690955993449 0.509895901601416 1 1 1 + 29 0.176087446498802 0.993979573076584 0.748912494669184 1 1 1 + 29 0.995652902315534 0.156372149244383 0.737898982726988 1 1 1 + 29 0.993135962747197 0.320700866636192 0.019220676231885 1 1 1 + 29 0.154970082229292 0.484468739359583 0.017928432254022 1 1 1 + 29 0.165457081687807 0.335748501692007 0.284970927253348 1 1 1 + 29 0.006449431760818 0.509359243897364 0.268868046509248 1 1 1 + 29 0.997714256400242 0.331821760190208 0.502451110464453 1 1 1 + 29 0.168468072372354 0.502450245762480 0.530228136922801 1 1 1 + 29 0.183083416425500 0.324253365246699 0.744121339079427 1 1 1 + 29 0.995648416799384 0.492696397434849 0.768952145798716 1 1 1 + 29 0.993699607958009 0.676793050715533 0.003556821113876 1 1 1 + 29 0.166614741504197 0.832125896071215 0.997559455808553 1 1 1 + 29 0.174115755491322 0.668671351462242 0.277159176869147 1 1 1 + 29 0.003644461428515 0.821664838021935 0.264206052617098 1 1 1 + 29 0.999664710601246 0.661826706140123 0.525713031608551 1 1 1 + 29 0.180332621096925 0.827340460467893 0.519744466346054 1 1 1 + 29 0.162876094731341 0.653813623586001 0.776689684909951 1 1 1 + 29 0.002451563673334 0.845906571607846 0.734431960031296 1 1 1 + 29 0.330498082748863 0.007283815958012 0.012894331683209 1 1 1 + 29 0.503270448668988 0.161881631421506 0.977699380926700 1 1 1 + 29 0.502233736922258 0.007589468489642 0.248708658467789 1 1 1 + 29 0.329939914937569 0.162891378104163 0.267046497448323 1 1 1 + 29 0.345758716771528 0.005136147669247 0.494877673100482 1 1 1 + 29 0.510354256805428 0.176894248966478 0.501880654512421 1 1 1 + 29 0.514040984759372 0.003068264764373 0.725029241060935 1 1 1 + 29 0.343264268657405 0.161496919695922 0.738901740656338 1 1 1 + 29 0.328263213604356 0.316960023148891 0.018094496897619 1 1 1 + 29 0.500095911124097 0.501693469147059 0.015866354004329 1 1 1 + 29 0.503167299858006 0.325983995841561 0.233870028105192 1 1 1 + 29 0.330685673400973 0.499179571379520 0.256519533847766 1 1 1 + 29 0.348539904437848 0.330601012842417 0.507426395797831 1 1 1 + 29 0.500544646143850 0.499215533162816 0.506687183741891 1 1 1 + 29 0.499508782659800 0.336475895826736 0.775260439198234 1 1 1 + 29 0.328569303231915 0.497499349071664 0.805890515402378 1 1 1 + 29 0.332257247188864 0.672229362325488 0.028934185991768 1 1 1 + 29 0.507659748745612 0.829279016942220 0.015587992294450 1 1 1 + 29 0.499500295899453 0.666801679380778 0.276708742176715 1 1 1 + 29 0.335992491041372 0.841675330986007 0.255563614920653 1 1 1 + 29 0.333897784190009 0.656134859921429 0.542801187467808 1 1 1 + 29 0.504391505061290 0.828282825592912 0.505565365795188 1 1 1 + 29 0.501798846182172 0.661845443151610 0.775087023056084 1 1 1 + 29 0.345943780992118 0.835568749845495 0.772714133846225 1 1 1 + 29 0.664959254684738 0.000131356055595 0.983757853890638 1 1 1 + 29 0.838783598076482 0.158727328540699 0.989577684002530 1 1 1 + 29 0.822128838770835 0.009186230913303 0.242098921285366 1 1 1 + 29 0.660528458317154 0.166073829587530 0.231680960682902 1 1 1 + 29 0.674158024696554 0.006212033228537 0.491597487643706 1 1 1 + 29 0.825792475179274 0.179166280984540 0.500998269555476 1 1 1 + 29 0.828244451709149 0.998721449250660 0.743146620131081 1 1 1 + 29 0.677977196242820 0.175843623483189 0.744008019030250 1 1 1 + 29 0.678600477318340 0.341744115842472 0.995468372723561 1 1 1 + 29 0.844412006880824 0.498700556351464 0.025974201128803 1 1 1 + 29 0.823268091482988 0.324222810321735 0.259105683496143 1 1 1 + 29 0.666171264421613 0.502763201480568 0.246625778464508 1 1 1 + 29 0.665673929692919 0.347118076076550 0.505261051246169 1 1 1 + 29 0.832612922438785 0.496612348198985 0.479959017895738 1 1 1 + 29 0.834189558283931 0.337492157812753 0.754951342276040 1 1 1 + 29 0.673492113932943 0.507538017051692 0.753449452152775 1 1 1 + 29 0.669398506614197 0.665656473812611 0.002151335988455 1 1 1 + 29 0.827082834974163 0.844471880490132 0.007551308286582 1 1 1 + 29 0.829235256601763 0.667505314216274 0.243157287313235 1 1 1 + 29 0.668554438585415 0.832646464151287 0.262511940812562 1 1 1 + 29 0.667009981850757 0.663531139708073 0.500298123219269 1 1 1 + 29 0.825390853215969 0.825443122419562 0.500560754804890 1 1 1 + 29 0.838384337480553 0.672066477946521 0.759671155728345 1 1 1 + 29 0.662630394427536 0.820931610399034 0.743652640491133 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001424375332410 -0.002345391773620 -0.008298949403189 1 1 1 + 29 0.159364195512184 0.160853080373448 -0.012169268066503 1 1 1 + 29 0.160762872729102 -0.009912627127567 0.246222592363562 1 1 1 + 29 0.001476370678068 0.167742690960831 0.258408266122087 1 1 1 + 29 -0.021942358999755 0.000251814019336 0.481377417218684 1 1 1 + 29 0.167143122046888 0.152690955993448 0.509895901601416 1 1 1 + 29 0.176087446498802 -0.006020426923415 0.748912494669184 1 1 1 + 29 -0.004347097684465 0.156372149244382 0.737898982726988 1 1 1 + 29 -0.006864037252802 0.320700866636192 0.019220676231886 1 1 1 + 29 0.154970082229292 0.484468739359583 0.017928432254022 1 1 1 + 29 0.165457081687807 0.335748501692007 0.284970927253349 1 1 1 + 29 0.006449431760818 0.509359243897365 0.268868046509248 1 1 1 + 29 -0.002285743599759 0.331821760190209 0.502451110464452 1 1 1 + 29 0.168468072372353 0.502450245762480 0.530228136922802 1 1 1 + 29 0.183083416425501 0.324253365246700 0.744121339079427 1 1 1 + 29 -0.004351583200616 0.492696397434848 0.768952145798716 1 1 1 + 29 -0.006300392041990 0.676793050715532 0.003556821113876 1 1 1 + 29 0.166614741504198 0.832125896071217 -0.002440544191447 1 1 1 + 29 0.174115755491321 0.668671351462242 0.277159176869147 1 1 1 + 29 0.003644461428514 0.821664838021935 0.264206052617097 1 1 1 + 29 -0.000335289398754 0.661826706140125 0.525713031608551 1 1 1 + 29 0.180332621096925 0.827340460467893 0.519744466346053 1 1 1 + 29 0.162876094731340 0.653813623586001 0.776689684909951 1 1 1 + 29 0.002451563673333 0.845906571607846 0.734431960031296 1 1 1 + 29 0.330498082748863 0.007283815958012 0.012894331683209 1 1 1 + 29 0.503270448668988 0.161881631421506 -0.022300619073298 1 1 1 + 29 0.502233736922258 0.007589468489641 0.248708658467789 1 1 1 + 29 0.329939914937568 0.162891378104162 0.267046497448323 1 1 1 + 29 0.345758716771528 0.005136147669248 0.494877673100482 1 1 1 + 29 0.510354256805427 0.176894248966478 0.501880654512422 1 1 1 + 29 0.514040984759373 0.003068264764373 0.725029241060935 1 1 1 + 29 0.343264268657404 0.161496919695922 0.738901740656340 1 1 1 + 29 0.328263213604355 0.316960023148890 0.018094496897618 1 1 1 + 29 0.500095911124098 0.501693469147060 0.015866354004330 1 1 1 + 29 0.503167299858007 0.325983995841561 0.233870028105192 1 1 1 + 29 0.330685673400973 0.499179571379520 0.256519533847765 1 1 1 + 29 0.348539904437848 0.330601012842417 0.507426395797831 1 1 1 + 29 0.500544646143851 0.499215533162816 0.506687183741891 1 1 1 + 29 0.499508782659800 0.336475895826736 0.775260439198233 1 1 1 + 29 0.328569303231916 0.497499349071663 0.805890515402378 1 1 1 + 29 0.332257247188864 0.672229362325488 0.028934185991768 1 1 1 + 29 0.507659748745612 0.829279016942219 0.015587992294451 1 1 1 + 29 0.499500295899453 0.666801679380778 0.276708742176715 1 1 1 + 29 0.335992491041371 0.841675330986006 0.255563614920652 1 1 1 + 29 0.333897784190009 0.656134859921428 0.542801187467807 1 1 1 + 29 0.504391505061290 0.828282825592913 0.505565365795188 1 1 1 + 29 0.501798846182172 0.661845443151611 0.775087023056083 1 1 1 + 29 0.345943780992117 0.835568749845495 0.772714133846225 1 1 1 + 29 0.664959254684736 0.000131356055595 -0.016242146109362 1 1 1 + 29 0.838783598076483 0.158727328540698 -0.010422315997470 1 1 1 + 29 0.822128838770836 0.009186230913303 0.242098921285367 1 1 1 + 29 0.660528458317154 0.166073829587530 0.231680960682903 1 1 1 + 29 0.674158024696555 0.006212033228537 0.491597487643706 1 1 1 + 29 0.825792475179274 0.179166280984539 0.500998269555477 1 1 1 + 29 0.828244451709149 -0.001278550749340 0.743146620131081 1 1 1 + 29 0.677977196242821 0.175843623483191 0.744008019030248 1 1 1 + 29 0.678600477318341 0.341744115842473 -0.004531627276439 1 1 1 + 29 0.844412006880825 0.498700556351464 0.025974201128803 1 1 1 + 29 0.823268091482988 0.324222810321736 0.259105683496143 1 1 1 + 29 0.666171264421613 0.502763201480568 0.246625778464509 1 1 1 + 29 0.665673929692919 0.347118076076550 0.505261051246170 1 1 1 + 29 0.832612922438785 0.496612348198986 0.479959017895738 1 1 1 + 29 0.834189558283931 0.337492157812754 0.754951342276041 1 1 1 + 29 0.673492113932942 0.507538017051692 0.753449452152775 1 1 1 + 29 0.669398506614197 0.665656473812611 0.002151335988456 1 1 1 + 29 0.827082834974163 0.844471880490131 0.007551308286582 1 1 1 + 29 0.829235256601763 0.667505314216274 0.243157287313235 1 1 1 + 29 0.668554438585413 0.832646464151288 0.262511940812563 1 1 1 + 29 0.667009981850757 0.663531139708073 0.500298123219268 1 1 1 + 29 0.825390853215969 0.825443122419563 0.500560754804890 1 1 1 + 29 0.838384337480552 0.672066477946521 0.759671155728345 1 1 1 + 29 0.662630394427535 0.820931610399033 0.743652640491132 1 1 1 + Force (-force, eV/Angstrom) + 29 0.185521324504791 0.170935670880280 -0.467013367957843 + 29 -0.250618072107997 -0.194885268593621 -0.460827264883291 + 29 0.018306986586318 -0.488855387232074 -0.571941108672897 + 29 0.025520017733760 0.383475897196390 0.129445243698184 + 29 -0.841333808000550 0.114026741641680 -0.293754214605001 + 29 0.248674829143661 -0.279096890624978 0.386414304904076 + 29 0.078974106775942 -0.257916398818907 -0.063004483254294 + 29 -0.256351328788979 -0.466013015720735 -0.129785864990094 + 29 -0.393464941627345 -0.533128658653532 0.472847363676044 + 29 -0.244361922407210 -0.282654901980317 -0.022440249458419 + 29 -0.329292881005832 0.320661399761952 0.578171294805125 + 29 -0.009833019755688 0.249920659729352 0.163599756314584 + 29 -0.155624405924706 -0.181113598797448 -0.463853758287779 + 29 -0.093308782860833 0.475295713623143 0.443426628412736 + 29 0.949728845196168 -0.105820210532165 -0.271840107058479 + 29 -0.161963617974151 -0.042716179018637 0.290450414164385 + 29 -0.402651447964353 0.298351547868519 -0.034849227687691 + 29 0.040407514324861 0.038039534204367 -0.251138373081127 + 29 0.107526262890269 0.121733249923958 0.310470885744889 + 29 0.243250356067652 -0.393530177966824 -0.011627904758314 + 29 -0.135402978415460 -0.242697175414363 0.402841502970372 + 29 0.194047413109364 -0.237318287095228 0.184898640277052 + 29 -0.069491493695901 -0.741206091109777 -0.019760218311145 + 29 0.225432889240479 0.611312532842523 -0.448983134306302 + 29 -0.313379890664474 0.253160266110183 0.419647346530631 + 29 -0.045065016479102 0.032945383792535 -0.680773005582534 + 29 -0.246678097519029 0.437423658391814 0.067392045998370 + 29 0.054120222349026 -0.312353516279474 0.432445134366370 + 29 0.463284672019136 0.739217271018331 -0.388301168941689 + 29 -0.153611447298599 0.206206930754696 0.177223158948527 + 29 0.318716861767308 0.243228015539868 -0.743711764098026 + 29 0.336503376960717 0.052897743242330 -0.563254687541417 + 29 0.151158498966152 -0.307676732739792 0.149912664273848 + 29 -0.181702601449605 -0.038178471420355 -0.156100405082102 + 29 0.021520400779167 -0.369959657566842 -0.470015462562220 + 29 -0.113424374547026 0.251081340173481 -0.281529720742472 + 29 0.519338910126438 -0.480717516868444 0.237788608340258 + 29 0.053671752547211 0.048640562403506 -0.231315481884835 + 29 -0.175502412626550 -0.320969239783889 0.684581385101299 + 29 -0.255586134476118 0.011836456350212 1.059551420604796 + 29 -0.124752476275335 0.204718235718877 0.478390153685830 + 29 0.181954106539724 -0.364640588061854 0.032755354680691 + 29 0.368363378758987 0.068006923972726 0.811031684437589 + 29 -0.100697667158478 0.362913606895510 -0.137751065592674 + 29 -0.235491308289174 -0.288235203261852 0.594613416695296 + 29 0.527308492428917 -0.276513275371234 0.027723400827167 + 29 0.295492026222402 0.068580362580648 0.543518328697695 + 29 0.131739744673303 -0.014239138672656 0.375897332979925 + 29 0.166211223703161 0.096839364391075 -0.282380611793399 + 29 0.397606182349972 -0.412374037322223 -0.329516069927409 + 29 -0.592801432081164 0.308363816719692 0.008848356704779 + 29 -0.357516103417777 -0.221956025322805 -0.176720181199926 + 29 0.365581820997848 0.210610718782726 -0.131436706753268 + 29 -0.275655366887387 0.682497083133411 0.167443478274608 + 29 0.020468480507625 0.282717018557749 0.014703083428707 + 29 0.789566807055727 0.221063333480312 -0.371138392422798 + 29 0.523429115162893 0.412564971625044 -0.198505544509610 + 29 0.272917625735462 0.007213184954974 0.637194681807241 + 29 -0.498311451122140 -0.340884147484107 0.639709056501959 + 29 0.218400235880247 0.213817786689970 -0.173472740426078 + 29 0.328471948494766 0.493417476914671 -0.067886172529435 + 29 -0.173660078702603 -0.433866541766547 -1.017159270775298 + 29 -0.342994003216517 -0.092095674996591 0.111080003001762 + 29 0.022130257419202 0.278235133070964 -0.136953952125098 + 29 -0.127918373596921 -0.062133575717371 -0.315034025775251 + 29 -0.315811250500119 0.590148289130639 0.291618540784310 + 29 -0.318854018525841 -0.262369271258257 -0.541630641603185 + 29 0.316631399277482 -0.166130543050972 0.537105116965365 + 29 -0.170107061666195 0.389473225372760 -0.228820279153285 + 29 -0.627127722685069 -0.306558443541966 -0.002894716045979 + 29 0.236677481593189 0.304094010982938 -0.010230058322787 + 29 -0.297000930588567 -0.789693125122357 -0.545651510592289 + Velocity (bohr/fs) + 29 0.003879249333081 -0.001577676332809 -0.005533583322345 + 29 0.005693866411646 -0.015748213562376 0.002756571446565 + 29 0.002813986462470 0.005064417368725 0.004313206205033 + 29 -0.008647590906303 -0.000521202877845 -0.003234915827855 + 29 -0.000376103103675 0.002036255210837 0.000636176058279 + 29 0.003514875733555 -0.003065446908723 0.006749351227751 + 29 0.001604179033123 0.003713778520280 0.010606015677228 + 29 -0.009646151029746 -0.005656280780368 0.004834426712543 + 29 -0.003287877926842 0.007150436701267 0.001016311599127 + 29 0.006256260813147 0.000365315732212 -0.003257393609643 + 29 -0.004532429800725 -0.000036727961171 -0.000638469295958 + 29 0.000729936076214 -0.002316271491478 0.004478025981875 + 29 -0.003361907666712 -0.001625451027878 -0.000715326628711 + 29 0.008164494982390 0.002642737553250 -0.000023143859960 + 29 -0.007622553760243 -0.010759088907692 0.005539758979461 + 29 0.007205625148225 0.004886028830890 0.004928678522372 + 29 -0.000027531060932 -0.003932301441907 0.007618236174332 + 29 0.005334007121048 0.005722758707480 0.002002813494994 + 29 -0.001200935000161 0.000742218381111 0.000100146696194 + 29 0.008019419156447 -0.003575022996598 -0.001303183291772 + 29 0.002371259943316 0.003628785583493 0.003535125955132 + 29 -0.001888130153818 -0.002837988619253 0.012972557998220 + 29 0.010900336718675 0.001689267799724 0.005980800704628 + 29 0.003948976490019 -0.006693242062510 0.007389580222484 + 29 -0.006891089744477 -0.006990252558994 -0.004269228102486 + 29 -0.004430644767445 0.003683246826725 0.006671011845374 + 29 -0.005354789674778 0.009029245311397 0.008575700370840 + 29 0.006262625732659 -0.001083509620839 -0.005483406756697 + 29 0.000734948207628 -0.007376494438640 0.001074643136564 + 29 -0.001284504421502 0.001084808852653 0.007049621541502 + 29 -0.000805427648888 0.010955843364086 0.004843262700342 + 29 -0.000958639274772 0.005967650787084 -0.003791969016655 + 29 0.000593519533320 0.001596628755307 -0.001249603970906 + 29 -0.001487486955646 0.011221196456964 -0.000665623226913 + 29 -0.003522861892238 -0.002708982565454 0.009943106106928 + 29 -0.001027126943895 -0.005593478003529 -0.001429892635965 + 29 0.001542523967079 -0.008435472932268 0.007035786172775 + 29 0.009372430243865 0.010937373651827 0.000092499764723 + 29 -0.004190639967329 -0.001048745462502 -0.000812100344791 + 29 -0.007712780006230 0.004423589183467 0.009321838633139 + 29 -0.008450720739567 -0.006165495353785 -0.001275718451689 + 29 0.000408282092737 -0.000037911524397 -0.001344254486226 + 29 0.002256361519234 -0.000516394495792 0.001944025965064 + 29 0.003555554232241 -0.002260657559513 -0.007687446446426 + 29 -0.006569729801877 0.003346351070287 0.008966081634683 + 29 0.004455221326375 -0.010188573651865 0.004371304095026 + 29 0.008443117534500 0.001957893835269 0.000566119007029 + 29 -0.004347511382169 0.002158255459068 0.004283212681059 + 29 0.004533345979018 -0.003355345833697 0.003693271801011 + 29 0.000540737422130 0.003230646366111 -0.010643720517558 + 29 0.005621410506871 0.000460326369734 0.008357799498493 + 29 0.011682127527898 0.002444210819860 -0.007327727178126 + 29 -0.004848554607718 -0.003116085423613 0.002422871284952 + 29 0.002611846053449 0.003319719863522 -0.001955434316685 + 29 0.007938623572646 0.008310554784070 0.002078330029216 + 29 -0.001689958765985 -0.007873191792579 -0.009271625979053 + 29 -0.002798311611596 0.011452809003150 0.000349242034261 + 29 -0.005315240729404 -0.001319719080219 0.003074905021599 + 29 0.007269332504998 0.002356728360874 0.002825507532805 + 29 0.008605416776534 -0.007015007171099 0.008409718973622 + 29 0.003562344848447 -0.000480555274206 -0.007628925934496 + 29 -0.005470412670013 0.002517062759720 0.004103203318499 + 29 -0.000078413499330 -0.004196845097594 -0.002311744683775 + 29 0.006550245486794 -0.006547735288038 0.012012175618147 + 29 -0.007637817851370 0.001049741925413 0.012257717152823 + 29 -0.004563147175264 0.000863575194657 -0.009117482994804 + 29 0.002045900476151 -0.008397294329245 0.003675495524657 + 29 0.004621948575115 -0.007776814090316 -0.005018036004862 + 29 -0.008107881944084 0.003420168932075 0.005720895608912 + 29 -0.011548969846261 0.005697442766269 0.003450039961783 + 29 0.006891100049319 -0.002254357698090 -0.004907018140495 + 29 -0.001539824098193 -0.012941324341776 -0.009567763410356 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459056E+06 + 29 0.1662036796E+03 -0.1678571825E+04 0.1899791028E+02 + 29 0.1661906288E+03 -0.1678794839E+04 0.1899757299E+02 + 29 0.1661636896E+03 -0.1678679317E+04 0.1899882424E+02 + 29 0.1661706738E+03 -0.1678419827E+04 0.1900281429E+02 + 29 0.1661984092E+03 -0.1678522851E+04 0.1900156590E+02 + 29 0.1661674685E+03 -0.1678399393E+04 0.1900198100E+02 + 29 0.1662231663E+03 -0.1678294439E+04 0.1900320652E+02 + 29 0.1661961786E+03 -0.1678751306E+04 0.1899538225E+02 + 29 0.1661996068E+03 -0.1678685510E+04 0.1899827436E+02 + 29 0.1662131520E+03 -0.1678743728E+04 0.1899839945E+02 + 29 0.1661662541E+03 -0.1678595693E+04 0.1900149915E+02 + 29 0.1662180223E+03 -0.1678548469E+04 0.1899919099E+02 + 29 0.1661651073E+03 -0.1678486079E+04 0.1900028375E+02 + 29 0.1662137390E+03 -0.1678406420E+04 0.1900247503E+02 + 29 0.1661927057E+03 -0.1678913431E+04 0.1899599691E+02 + 29 0.1661570293E+03 -0.1678566244E+04 0.1900075609E+02 + 29 0.1661961521E+03 -0.1678578148E+04 0.1899996112E+02 + 29 0.1661689984E+03 -0.1678401757E+04 0.1900199567E+02 + 29 0.1661976610E+03 -0.1678664846E+04 0.1899772396E+02 + 29 0.1661666480E+03 -0.1678898681E+04 0.1899616358E+02 + 29 0.1661921706E+03 -0.1678535236E+04 0.1900017976E+02 + 29 0.1661950517E+03 -0.1678927866E+04 0.1899581977E+02 + 29 0.1662296782E+03 -0.1678367446E+04 0.1900164185E+02 + 29 0.1661773502E+03 -0.1678577534E+04 0.1899908813E+02 + 29 0.1662021463E+03 -0.1678778999E+04 0.1899579012E+02 + 29 0.1662114865E+03 -0.1678307462E+04 0.1900320614E+02 + 29 0.1661677879E+03 -0.1678522358E+04 0.1899838877E+02 + 29 0.1662349180E+03 -0.1678551244E+04 0.1899918046E+02 + 29 0.1662368376E+03 -0.1678151992E+04 0.1900534530E+02 + 29 0.1662200140E+03 -0.1678376031E+04 0.1899940391E+02 + 29 0.1662013177E+03 -0.1678423484E+04 0.1900041345E+02 + 29 0.1662364708E+03 -0.1678121910E+04 0.1900275108E+02 + 29 0.1661724625E+03 -0.1678448110E+04 0.1900176360E+02 + 29 0.1662162709E+03 -0.1678250110E+04 0.1900467744E+02 + 29 0.1661618084E+03 -0.1678634431E+04 0.1899665964E+02 + 29 0.1661422192E+03 -0.1678782441E+04 0.1899696220E+02 + 29 0.1662205488E+03 -0.1678639629E+04 0.1899866901E+02 + 29 0.1661784087E+03 -0.1678770004E+04 0.1899888409E+02 + 29 0.1661680830E+03 -0.1678643758E+04 0.1899569404E+02 + 29 0.1662566488E+03 -0.1678414509E+04 0.1900160072E+02 + 29 0.1661945777E+03 -0.1678325305E+04 0.1900291341E+02 + 29 0.1661628785E+03 -0.1678681939E+04 0.1899732335E+02 + 29 0.1662067204E+03 -0.1678473152E+04 0.1899952228E+02 + 29 0.1661893141E+03 -0.1678490042E+04 0.1900083611E+02 + 29 0.1661979002E+03 -0.1678706335E+04 0.1899864306E+02 + 29 0.1661987484E+03 -0.1678506858E+04 0.1899948202E+02 + 29 0.1662246062E+03 -0.1678297707E+04 0.1900212035E+02 + 29 0.1661463597E+03 -0.1678795656E+04 0.1899598434E+02 + 29 0.1661691815E+03 -0.1678287021E+04 0.1900345721E+02 + 29 0.1662213982E+03 -0.1678292407E+04 0.1899945517E+02 + 29 0.1662501927E+03 -0.1678384669E+04 0.1899999825E+02 + 29 0.1662150289E+03 -0.1678298066E+04 0.1900215022E+02 + 29 0.1662198527E+03 -0.1678420709E+04 0.1899874126E+02 + 29 0.1662901889E+03 -0.1678070996E+04 0.1900190147E+02 + 29 0.1662080318E+03 -0.1678275973E+04 0.1900092146E+02 + 29 0.1662174060E+03 -0.1678180385E+04 0.1900214278E+02 + 29 0.1661752906E+03 -0.1678396127E+04 0.1900053799E+02 + 29 0.1662055203E+03 -0.1678342232E+04 0.1900062819E+02 + 29 0.1662740498E+03 -0.1678352399E+04 0.1899965816E+02 + 29 0.1662028489E+03 -0.1678185533E+04 0.1900292906E+02 + 29 0.1662147877E+03 -0.1678390975E+04 0.1899940959E+02 + 29 0.1662162681E+03 -0.1678561535E+04 0.1899682726E+02 + 29 0.1661962629E+03 -0.1678190144E+04 0.1900414382E+02 + 29 0.1661589874E+03 -0.1678753329E+04 0.1899673456E+02 + 29 0.1662079064E+03 -0.1678301094E+04 0.1899990075E+02 + 29 0.1661667006E+03 -0.1678698450E+04 0.1899693406E+02 + 29 0.1662166002E+03 -0.1678082178E+04 0.1900483764E+02 + 29 0.1662027155E+03 -0.1678338481E+04 0.1900021916E+02 + 29 0.1662426261E+03 -0.1678069674E+04 0.1900197822E+02 + 29 0.1661884465E+03 -0.1678239992E+04 0.1900302164E+02 + 29 0.1661966572E+03 -0.1678668480E+04 0.1899817670E+02 + 29 0.1662105412E+03 -0.1678397505E+04 0.1900033485E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8600000000E+02, Etot,Ep,Ek (eV) = -0.3576739659E+06 -0.3576795070E+06 0.5541110506E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8600000000E+02 0.59539E+03 0.30000E+03 0.32433E+03 0.10000E+03 0.27892E+05 + TOTAL MOMENTUM + 0.18447E+01 -0.16924E+01 0.76870E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8604625921E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726847E+03 -0.304106E+00 -0.321816E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.304076E+00 0.726647E+03 -0.243966E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.322169E-01 -0.243944E+00 0.728000E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630667094E-02 0.1937330102E-05 0.2051381340E-06 + 0.1937330102E-05 -0.4629389041E-02 0.1554210913E-05 + 0.2051381340E-06 0.1554210913E-05 -0.4638011336E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001605055969304 0.997579404296202 0.991316572131062 1 1 1 + 29 0.159633048343233 0.160115687470235 0.988029530173939 1 1 1 + 29 0.160894749990640 0.990328362842180 0.246532088831328 1 1 1 + 29 0.001070530506196 0.167715561347267 0.258179282519869 1 1 1 + 29 0.978045877220358 0.000346538703559 0.481425261311462 1 1 1 + 29 0.167306268451476 0.152549105062634 0.510366773138060 1 1 1 + 29 0.176162147275276 0.994155590220511 0.749659453542568 1 1 1 + 29 0.995202189059713 0.156110067491396 0.738240520411109 1 1 1 + 29 0.992984476711746 0.321040021967716 0.019287233098701 1 1 1 + 29 0.155265273480371 0.484487851695170 0.017699459086296 1 1 1 + 29 0.165246764798930 0.335744537940961 0.284919940474110 1 1 1 + 29 0.006483742059055 0.509248840224093 0.269181430517520 1 1 1 + 29 0.997557635537039 0.331746775301756 0.502405638306792 1 1 1 + 29 0.168851724045258 0.502570896168210 0.530221860297667 1 1 1 + 29 0.182719202637843 0.323749391711340 0.744513996921089 1 1 1 + 29 0.995987567287382 0.492925901444052 0.769295910558387 1 1 1 + 29 0.993701130251774 0.676606500010165 0.004093248019539 1 1 1 + 29 0.166864679467893 0.832394087069987 0.997703017429004 1 1 1 + 29 0.174058667756885 0.668705318524055 0.277162969326433 1 1 1 + 29 0.004018955614429 0.821499882356075 0.264114475254882 1 1 1 + 29 0.999776893537962 0.661998629878379 0.525957560125543 1 1 1 + 29 0.180242692149727 0.827208987738501 0.520655349768667 1 1 1 + 29 0.163387919359661 0.653898047447128 0.777110734552483 1 1 1 + 29 0.002635236330351 0.845588317093463 0.734956638469584 1 1 1 + 29 0.330177009007420 0.006954131386131 0.012589526136357 1 1 1 + 29 0.503062920330018 0.162054183727727 0.978175926555874 1 1 1 + 29 0.501984265489560 0.008009977100001 0.249311386181976 1 1 1 + 29 0.330233318933140 0.162842733020239 0.266656121366815 1 1 1 + 29 0.345789955976016 0.004784947704831 0.494957361245283 1 1 1 + 29 0.510295073665152 0.176943696765541 0.502374847530828 1 1 1 + 29 0.514000974597354 0.003580507901796 0.725377835798763 1 1 1 + 29 0.343216946984017 0.161776494845561 0.738640820714060 1 1 1 + 29 0.328289999517811 0.317037071710831 0.018004996372156 1 1 1 + 29 0.500027402299674 0.502220126609888 0.015821153318042 1 1 1 + 29 0.503001890656329 0.325859501753109 0.234574607339317 1 1 1 + 29 0.330638283104656 0.498915424570143 0.256421869678346 1 1 1 + 29 0.348608635618469 0.330208660867771 0.507918980422326 1 1 1 + 29 0.500983935405887 0.499728269684124 0.506696117240506 1 1 1 + 29 0.499313424554204 0.336428941750847 0.775196119355880 1 1 1 + 29 0.328209279811347 0.497706778636438 0.806535345538760 1 1 1 + 29 0.331861692398556 0.671938705953024 0.028839404733496 1 1 1 + 29 0.507677629894926 0.829279786659048 0.015493059698865 1 1 1 + 29 0.499603568514580 0.666776979873031 0.276837033281823 1 1 1 + 29 0.336159987155539 0.841566746572759 0.255024127227710 1 1 1 + 29 0.333591241271110 0.656293852773742 0.543425858137481 1 1 1 + 29 0.504596816309075 0.827806807976674 0.505872664541371 1 1 1 + 29 0.502192851150550 0.661936809459256 0.775121161071586 1 1 1 + 29 0.345738916935197 0.835670093949051 0.773011584354356 1 1 1 + 29 0.665170754190071 0.999973278757221 0.984020693078510 1 1 1 + 29 0.838806185748675 0.158881761140688 0.988832186491668 1 1 1 + 29 0.822396683894113 0.009205670110466 0.242686929945882 1 1 1 + 29 0.661078969812310 0.166190039523278 0.231167193327696 1 1 1 + 29 0.673928022385910 0.006064384677887 0.491769352135461 1 1 1 + 29 0.825916924207426 0.179317240939201 0.500858919106419 1 1 1 + 29 0.828616712574903 0.999109324922739 0.743292708908528 1 1 1 + 29 0.677892402016530 0.175472744188341 0.743359506041882 1 1 1 + 29 0.678465549639986 0.342278488479140 0.995495028120061 1 1 1 + 29 0.844160759694480 0.498638597412165 0.026183889391988 1 1 1 + 29 0.823612580954978 0.324335747508390 0.259297796404108 1 1 1 + 29 0.666573421638780 0.502432630591187 0.247219351598259 1 1 1 + 29 0.665838745258250 0.347092084970155 0.504724949044055 1 1 1 + 29 0.832357516826194 0.496733456508710 0.480258404261794 1 1 1 + 29 0.834188276767988 0.337295925763766 0.754787510655432 1 1 1 + 29 0.673799233832928 0.507228915909365 0.754296131440612 1 1 1 + 29 0.669041107536554 0.665706151810775 0.003017159622761 1 1 1 + 29 0.826870982909783 0.844508267095053 0.006906694496956 1 1 1 + 29 0.829333458782394 0.667113227365582 0.243421593178094 1 1 1 + 29 0.668769043314888 0.832282811738471 0.262153213745401 1 1 1 + 29 0.666630826705350 0.663688859460439 0.500703075901800 1 1 1 + 29 0.824853469032455 0.825712533938185 0.500803549211556 1 1 1 + 29 0.838705947712914 0.671958600102043 0.759325977783525 1 1 1 + 29 0.662560236168890 0.820330046358087 0.742985118904910 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001605055969304 -0.002420595703797 -0.008683427868937 1 1 1 + 29 0.159633048343232 0.160115687470235 -0.011970469826061 1 1 1 + 29 0.160894749990640 -0.009671637157821 0.246532088831329 1 1 1 + 29 0.001070530506195 0.167715561347267 0.258179282519869 1 1 1 + 29 -0.021954122779643 0.000346538703558 0.481425261311462 1 1 1 + 29 0.167306268451476 0.152549105062633 0.510366773138059 1 1 1 + 29 0.176162147275276 -0.005844409779488 0.749659453542569 1 1 1 + 29 -0.004797810940286 0.156110067491396 0.738240520411109 1 1 1 + 29 -0.007015523288253 0.321040021967715 0.019287233098701 1 1 1 + 29 0.155265273480371 0.484487851695170 0.017699459086296 1 1 1 + 29 0.165246764798930 0.335744537940961 0.284919940474110 1 1 1 + 29 0.006483742059055 0.509248840224094 0.269181430517520 1 1 1 + 29 -0.002442364462962 0.331746775301757 0.502405638306791 1 1 1 + 29 0.168851724045258 0.502570896168210 0.530221860297668 1 1 1 + 29 0.182719202637844 0.323749391711341 0.744513996921089 1 1 1 + 29 -0.004012432712618 0.492925901444051 0.769295910558388 1 1 1 + 29 -0.006298869748225 0.676606500010164 0.004093248019540 1 1 1 + 29 0.166864679467894 0.832394087069988 -0.002296982570997 1 1 1 + 29 0.174058667756884 0.668705318524055 0.277162969326434 1 1 1 + 29 0.004018955614428 0.821499882356075 0.264114475254882 1 1 1 + 29 -0.000223106462037 0.661998629878380 0.525957560125543 1 1 1 + 29 0.180242692149728 0.827208987738501 0.520655349768666 1 1 1 + 29 0.163387919359660 0.653898047447128 0.777110734552483 1 1 1 + 29 0.002635236330350 0.845588317093463 0.734956638469584 1 1 1 + 29 0.330177009007419 0.006954131386130 0.012589526136357 1 1 1 + 29 0.503062920330018 0.162054183727726 -0.021824073444125 1 1 1 + 29 0.501984265489560 0.008009977099999 0.249311386181977 1 1 1 + 29 0.330233318933140 0.162842733020238 0.266656121366815 1 1 1 + 29 0.345789955976016 0.004784947704832 0.494957361245283 1 1 1 + 29 0.510295073665151 0.176943696765541 0.502374847530829 1 1 1 + 29 0.514000974597355 0.003580507901796 0.725377835798763 1 1 1 + 29 0.343216946984016 0.161776494845561 0.738640820714061 1 1 1 + 29 0.328289999517811 0.317037071710831 0.018004996372156 1 1 1 + 29 0.500027402299675 0.502220126609889 0.015821153318043 1 1 1 + 29 0.503001890656330 0.325859501753109 0.234574607339317 1 1 1 + 29 0.330638283104656 0.498915424570143 0.256421869678345 1 1 1 + 29 0.348608635618469 0.330208660867771 0.507918980422326 1 1 1 + 29 0.500983935405888 0.499728269684124 0.506696117240506 1 1 1 + 29 0.499313424554204 0.336428941750848 0.775196119355880 1 1 1 + 29 0.328209279811347 0.497706778636437 0.806535345538759 1 1 1 + 29 0.331861692398556 0.671938705953025 0.028839404733496 1 1 1 + 29 0.507677629894926 0.829279786659047 0.015493059698866 1 1 1 + 29 0.499603568514580 0.666776979873031 0.276837033281823 1 1 1 + 29 0.336159987155538 0.841566746572759 0.255024127227710 1 1 1 + 29 0.333591241271110 0.656293852773740 0.543425858137480 1 1 1 + 29 0.504596816309075 0.827806807976674 0.505872664541371 1 1 1 + 29 0.502192851150550 0.661936809459256 0.775121161071585 1 1 1 + 29 0.345738916935196 0.835670093949051 0.773011584354355 1 1 1 + 29 0.665170754190070 -0.000026721242779 -0.015979306921489 1 1 1 + 29 0.838806185748675 0.158881761140687 -0.011167813508332 1 1 1 + 29 0.822396683894114 0.009205670110466 0.242686929945882 1 1 1 + 29 0.661078969812310 0.166190039523278 0.231167193327696 1 1 1 + 29 0.673928022385912 0.006064384677887 0.491769352135461 1 1 1 + 29 0.825916924207426 0.179317240939200 0.500858919106419 1 1 1 + 29 0.828616712574903 -0.000890675077261 0.743292708908528 1 1 1 + 29 0.677892402016531 0.175472744188342 0.743359506041880 1 1 1 + 29 0.678465549639987 0.342278488479140 -0.004504971879939 1 1 1 + 29 0.844160759694481 0.498638597412165 0.026183889391988 1 1 1 + 29 0.823612580954978 0.324335747508391 0.259297796404108 1 1 1 + 29 0.666573421638780 0.502432630591186 0.247219351598260 1 1 1 + 29 0.665838745258250 0.347092084970155 0.504724949044055 1 1 1 + 29 0.832357516826194 0.496733456508711 0.480258404261795 1 1 1 + 29 0.834188276767988 0.337295925763766 0.754787510655433 1 1 1 + 29 0.673799233832927 0.507228915909365 0.754296131440612 1 1 1 + 29 0.669041107536553 0.665706151810775 0.003017159622761 1 1 1 + 29 0.826870982909784 0.844508267095051 0.006906694496956 1 1 1 + 29 0.829333458782394 0.667113227365582 0.243421593178095 1 1 1 + 29 0.668769043314886 0.832282811738471 0.262153213745401 1 1 1 + 29 0.666630826705350 0.663688859460440 0.500703075901800 1 1 1 + 29 0.824853469032454 0.825712533938186 0.500803549211555 1 1 1 + 29 0.838705947712914 0.671958600102042 0.759325977783524 1 1 1 + 29 0.662560236168890 0.820330046358086 0.742985118904910 1 1 1 + Force (-force, eV/Angstrom) + 29 0.210737493410728 0.176699758105656 -0.505019501991550 + 29 -0.219905283467972 -0.274463371221831 -0.473352780735468 + 29 0.028961670452106 -0.469384496569053 -0.575979486947507 + 29 -0.012167793574188 0.383265882634105 0.129330428832788 + 29 -0.859116543008122 0.141094796006183 -0.302917818197157 + 29 0.269198658245058 -0.287242066325036 0.422286833611756 + 29 0.088557779473193 -0.237102591172842 -0.006539173388682 + 29 -0.321178863721140 -0.503842387438282 -0.103687000581691 + 29 -0.423354470744269 -0.500775515712778 0.474717688133862 + 29 -0.206800896958149 -0.274073798670328 -0.064888976160824 + 29 -0.345198463387402 0.336810149919840 0.566368418313903 + 29 -0.012866415199966 0.245899405651490 0.170282613675649 + 29 -0.178693506246938 -0.188116746071115 -0.481118110052622 + 29 -0.068603521209573 0.499448496634424 0.423552949170337 + 29 0.943202014239953 -0.145250794917854 -0.260368462540027 + 29 -0.144504030337334 -0.023349023270925 0.302124799976994 + 29 -0.416392543300412 0.289084438093709 -0.012144749005127 + 29 0.067139877682741 0.065517994264575 -0.263835953371623 + 29 0.092394082895559 0.125792930049044 0.297809727772363 + 29 0.272548435013764 -0.413735281326629 -0.037690385868665 + 29 -0.145500945128518 -0.227642002611492 0.414691166685356 + 29 0.182209552838911 -0.246422724587558 0.227151861200505 + 29 -0.010451112668728 -0.754599908499122 -0.019122039342088 + 29 0.250513492580528 0.587012116049359 -0.430794011320041 + 29 -0.375212180850963 0.221434193443049 0.392763654264040 + 29 -0.060883412640574 0.051000858189863 -0.670445510063378 + 29 -0.281846295640208 0.467287726678046 0.104571527453118 + 29 0.087718557668900 -0.310842898410859 0.407345282296262 + 29 0.474185631426171 0.725684083563522 -0.397963055787044 + 29 -0.174454727463194 0.210022390899543 0.218631089251196 + 29 0.317224676623884 0.304673209847658 -0.738740132337302 + 29 0.332385365175876 0.089493376720182 -0.593906218058557 + 29 0.158983829434279 -0.296978782766057 0.141797772655433 + 29 -0.195927873044052 0.016660318071334 -0.184239630481247 + 29 0.004703144906355 -0.392776463096578 -0.435099609816323 + 29 -0.125081640725262 0.241178312256007 -0.302994613545802 + 29 0.537961735636815 -0.535733509127067 0.267297505891956 + 29 0.103313490266942 0.100194551449031 -0.244746229444582 + 29 -0.197073851221595 -0.341320584590774 0.669361813406532 + 29 -0.293230237465850 0.054794446479692 1.099736397070312 + 29 -0.161558998196872 0.177456151536963 0.454934948157720 + 29 0.187096674250843 -0.374748340261034 0.027245236636875 + 29 0.389722980071472 0.073939389030676 0.831472737409231 + 29 -0.086065112394629 0.357746818105508 -0.182712533658115 + 29 -0.280044238744058 -0.276773793181348 0.618586038561003 + 29 0.567784696531977 -0.325216880408483 0.028188754910164 + 29 0.343435597370427 0.084885107267657 0.545106591220814 + 29 0.095696451938292 0.000737837471539 0.391554152024946 + 29 0.185351430012235 0.079684334415997 -0.274707461022761 + 29 0.413511050804656 -0.403184004481938 -0.385049027584646 + 29 -0.568342210328742 0.320306891094142 0.054136674457759 + 29 -0.312712527992020 -0.219010441652077 -0.204636037139544 + 29 0.351989171918833 0.204363754097812 -0.114896486586358 + 29 -0.257245955291966 0.709121835843782 0.164213599089341 + 29 0.059547482768262 0.333773547218993 0.034989765772880 + 29 0.791150537245982 0.175955660595531 -0.421882976207258 + 29 0.525650531354628 0.473449464516005 -0.202534298582727 + 29 0.244858035083223 -0.005350502978828 0.655414162845566 + 29 -0.485947592269477 -0.346239095199713 0.657853732508310 + 29 0.269378147184799 0.184970200877632 -0.147214145513856 + 29 0.349347715638111 0.502355138979352 -0.108735768206620 + 29 -0.205020435606656 -0.436199293965691 -1.036339572205162 + 29 -0.346929045483350 -0.111107618860171 0.101850248179568 + 29 0.033182261937238 0.242039048648236 -0.097575563696408 + 29 -0.171026215732359 -0.054685253940266 -0.280674750765887 + 29 -0.340906119820153 0.607099378098113 0.265136119848067 + 29 -0.316586439449868 -0.306646413057411 -0.554187749330394 + 29 0.337008475384627 -0.202037021142582 0.519996398112743 + 29 -0.218397562987800 0.435136689084968 -0.207561459865530 + 29 -0.693635396684966 -0.289704789093564 0.018244945278807 + 29 0.270786238065579 0.308304192977644 -0.041697677349055 + 29 -0.301249573327732 -0.857324360226640 -0.616648196324055 + Velocity (bohr/fs) + 29 0.003547968951541 -0.001513338102303 -0.005004746421265 + 29 0.005353186868675 -0.014560971347145 0.002689367879306 + 29 0.002606906123588 0.004836072324673 0.004164639371211 + 29 -0.008033161813886 -0.000590138997256 -0.003040179413372 + 29 -0.000114039743036 0.001855843623898 0.000673389105610 + 29 0.003192737091453 -0.002768631836854 0.006156469022697 + 29 0.001466677819410 0.003517600287086 0.009859792301116 + 29 -0.008878809317108 -0.005119001018373 0.004522199391530 + 29 -0.002940556773114 0.006783898363216 0.000812786275325 + 29 0.005872823291862 0.000416305597160 -0.003013171115603 + 29 -0.004116106142519 -0.000125072794944 -0.000751317314176 + 29 0.000681057194122 -0.002219798368766 0.004112703263633 + 29 -0.003076065614522 -0.001458528535662 -0.000533609972924 + 29 0.007605047579462 0.002319543606020 -0.000141442556152 + 29 -0.007341217444896 -0.009957599095678 0.005218596257936 + 29 0.006734511721383 0.004546962922941 0.004495449164081 + 29 0.000087747049979 -0.003733336069707 0.007081819132833 + 29 0.004938996148636 0.005300595095450 0.001931329191393 + 29 -0.001143008868509 0.000655078031369 0.000008853045110 + 29 0.007376548228757 -0.003208560061143 -0.001203487788987 + 29 0.002241134027719 0.003435249936409 0.003170085823689 + 29 -0.001805627059494 -0.002568811078083 0.011991052039897 + 29 0.010134577067060 0.001775828226200 0.005559954335817 + 29 0.003601702049332 -0.006382033853240 0.006984675430774 + 29 -0.006304723736631 -0.006557748427392 -0.004077377090241 + 29 -0.004100233741221 0.003409143657513 0.006382541006939 + 29 -0.004900054755052 0.008260601741284 0.007940755858686 + 29 0.005796691858702 -0.000920072322338 -0.005208814471745 + 29 0.000552871060708 -0.007053475116531 0.001106838925451 + 29 -0.001147574850040 0.000949913203269 0.006492458420475 + 29 -0.000836011868602 0.010099264761085 0.004703203992053 + 29 -0.000982863064846 0.005522662084302 -0.003361636662954 + 29 0.000508313259461 0.001566499021846 -0.001200908723225 + 29 -0.001329234394199 0.010424487400091 -0.000571100531982 + 29 -0.003275430835886 -0.002410399292739 0.009359728115984 + 29 -0.000920930348098 -0.005262959960759 -0.001247120464723 + 29 0.001286315663209 -0.007693685586782 0.006464496629236 + 29 0.008682778517111 0.010137322762103 0.000151771632046 + 29 -0.003840444642888 -0.000882377017267 -0.000941545747941 + 29 -0.007087193887326 0.004099120623004 0.008358770477592 + 29 -0.007808862763782 -0.005778981630417 -0.001313930588372 + 29 0.000328126808086 0.000067085947491 -0.001256756465269 + 29 0.001990677892703 -0.000499231801235 0.001578240440043 + 29 0.003328004202860 -0.002199254836899 -0.007095258724648 + 29 -0.006030208383433 0.003186041035166 0.008159259631663 + 29 0.003986209021055 -0.009379227720493 0.004052044623027 + 29 0.007753016378616 0.001797131009747 0.000375161095613 + 29 -0.004069149227235 0.002006313856396 0.003871788459611 + 29 0.004161634747387 -0.003140647197024 0.003507142353289 + 29 0.000389981994069 0.003113245979680 -0.009786327337144 + 29 0.005381443042103 0.000340543268160 0.007753461200510 + 29 0.010942320075500 0.002331030928580 -0.006752750497869 + 29 -0.004602296229589 -0.002951427900443 0.002284284334584 + 29 0.002499438863580 0.002890605009971 -0.001861964277453 + 29 0.007361801871922 0.007633005006019 0.001923341350912 + 29 -0.001788217575309 -0.007367031707367 -0.008501161485851 + 29 -0.002744029953228 0.010514035286794 0.000379837591098 + 29 -0.005008081635494 -0.001225926115562 0.002676935270367 + 29 0.006887452491346 0.002283839163185 0.002444625875316 + 29 0.007924661003274 -0.006570250934560 0.007854762243762 + 29 0.003214694469693 -0.000584074967588 -0.007060809447887 + 29 -0.005028168948153 0.002458057633452 0.004094890730732 + 29 0.000022626686815 -0.003869640590988 -0.002176455893231 + 29 0.006075785248513 -0.006153087313162 0.011188567372629 + 29 -0.007052144135496 0.000991093437895 0.011466579972623 + 29 -0.004147093481376 0.000636390730728 -0.008544747352119 + 29 0.001988012238403 -0.007720131227439 0.003565167146090 + 29 0.004202130136448 -0.007171657600683 -0.004806674030222 + 29 -0.007476318014739 0.003062342141837 0.005373566262841 + 29 -0.010543194962991 0.005373904672002 0.003202046808846 + 29 0.006329792714248 -0.002178425681946 -0.004550131897064 + 29 -0.001347318548920 -0.011791184545567 -0.008725104214434 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 + 29 0.1662068567E+03 -0.1678569145E+04 0.1899797102E+02 + 29 0.1661923679E+03 -0.1678795911E+04 0.1899755750E+02 + 29 0.1661627586E+03 -0.1678704236E+04 0.1899893769E+02 + 29 0.1661688854E+03 -0.1678397389E+04 0.1900268819E+02 + 29 0.1661977324E+03 -0.1678524326E+04 0.1900165896E+02 + 29 0.1661643811E+03 -0.1678419807E+04 0.1900195950E+02 + 29 0.1662292638E+03 -0.1678299073E+04 0.1900346244E+02 + 29 0.1661999037E+03 -0.1678719302E+04 0.1899548889E+02 + 29 0.1661967333E+03 -0.1678714661E+04 0.1899838328E+02 + 29 0.1662164134E+03 -0.1678705464E+04 0.1899857665E+02 + 29 0.1661645368E+03 -0.1678622632E+04 0.1900152898E+02 + 29 0.1662153221E+03 -0.1678554299E+04 0.1899907886E+02 + 29 0.1661656479E+03 -0.1678508442E+04 0.1900039395E+02 + 29 0.1662110398E+03 -0.1678412912E+04 0.1900236059E+02 + 29 0.1661889144E+03 -0.1678910886E+04 0.1899584531E+02 + 29 0.1661534937E+03 -0.1678565790E+04 0.1900056970E+02 + 29 0.1661939840E+03 -0.1678598141E+04 0.1900000289E+02 + 29 0.1661721108E+03 -0.1678382953E+04 0.1900197399E+02 + 29 0.1661977703E+03 -0.1678653984E+04 0.1899771409E+02 + 29 0.1661653459E+03 -0.1678896499E+04 0.1899606827E+02 + 29 0.1661923657E+03 -0.1678534524E+04 0.1900025298E+02 + 29 0.1661942728E+03 -0.1678927801E+04 0.1899585368E+02 + 29 0.1662330481E+03 -0.1678317362E+04 0.1900164291E+02 + 29 0.1661761122E+03 -0.1678576456E+04 0.1899904564E+02 + 29 0.1662061545E+03 -0.1678746242E+04 0.1899596450E+02 + 29 0.1662086579E+03 -0.1678337663E+04 0.1900325740E+02 + 29 0.1661669609E+03 -0.1678531496E+04 0.1899834204E+02 + 29 0.1662328302E+03 -0.1678534447E+04 0.1899915629E+02 + 29 0.1662329673E+03 -0.1678173751E+04 0.1900533642E+02 + 29 0.1662253290E+03 -0.1678334417E+04 0.1899950543E+02 + 29 0.1661994673E+03 -0.1678443407E+04 0.1900042829E+02 + 29 0.1662432924E+03 -0.1678123901E+04 0.1900301911E+02 + 29 0.1661736534E+03 -0.1678457618E+04 0.1900189792E+02 + 29 0.1662122518E+03 -0.1678222051E+04 0.1900437146E+02 + 29 0.1661584441E+03 -0.1678635789E+04 0.1899663223E+02 + 29 0.1661406140E+03 -0.1678786763E+04 0.1899696081E+02 + 29 0.1662202633E+03 -0.1678639399E+04 0.1899875811E+02 + 29 0.1661739037E+03 -0.1678715044E+04 0.1899830034E+02 + 29 0.1661665073E+03 -0.1678656331E+04 0.1899567667E+02 + 29 0.1662630656E+03 -0.1678378601E+04 0.1900158831E+02 + 29 0.1661965967E+03 -0.1678315242E+04 0.1900298061E+02 + 29 0.1661620307E+03 -0.1678688851E+04 0.1899726144E+02 + 29 0.1662083821E+03 -0.1678459015E+04 0.1899957166E+02 + 29 0.1661866979E+03 -0.1678509063E+04 0.1900083677E+02 + 29 0.1661996242E+03 -0.1678698605E+04 0.1899867392E+02 + 29 0.1662001385E+03 -0.1678499478E+04 0.1899934024E+02 + 29 0.1662276528E+03 -0.1678281518E+04 0.1900214639E+02 + 29 0.1661462294E+03 -0.1678767197E+04 0.1899598280E+02 + 29 0.1661661745E+03 -0.1678302002E+04 0.1900351281E+02 + 29 0.1662232093E+03 -0.1678305190E+04 0.1899958912E+02 + 29 0.1662470288E+03 -0.1678384562E+04 0.1900002189E+02 + 29 0.1662097179E+03 -0.1678282832E+04 0.1900185388E+02 + 29 0.1662174443E+03 -0.1678452541E+04 0.1899881802E+02 + 29 0.1662958256E+03 -0.1678063753E+04 0.1900202363E+02 + 29 0.1662135013E+03 -0.1678285813E+04 0.1900114167E+02 + 29 0.1662173098E+03 -0.1678196765E+04 0.1900215266E+02 + 29 0.1661748325E+03 -0.1678390252E+04 0.1900048930E+02 + 29 0.1662088124E+03 -0.1678321670E+04 0.1900065360E+02 + 29 0.1662785479E+03 -0.1678325896E+04 0.1899973787E+02 + 29 0.1662060139E+03 -0.1678127619E+04 0.1900270968E+02 + 29 0.1662165618E+03 -0.1678405051E+04 0.1899955230E+02 + 29 0.1662181159E+03 -0.1678563318E+04 0.1899689072E+02 + 29 0.1661943720E+03 -0.1678185316E+04 0.1900402822E+02 + 29 0.1661560510E+03 -0.1678706222E+04 0.1899647859E+02 + 29 0.1662076653E+03 -0.1678291979E+04 0.1899984695E+02 + 29 0.1661641354E+03 -0.1678694069E+04 0.1899681340E+02 + 29 0.1662169178E+03 -0.1678110553E+04 0.1900490947E+02 + 29 0.1662031065E+03 -0.1678345549E+04 0.1900030840E+02 + 29 0.1662509739E+03 -0.1678042221E+04 0.1900222133E+02 + 29 0.1661877097E+03 -0.1678225849E+04 0.1900281981E+02 + 29 0.1661951866E+03 -0.1678664083E+04 0.1899816173E+02 + 29 0.1662186655E+03 -0.1678345619E+04 0.1900022209E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8700000000E+02, Etot,Ep,Ek (eV) = -0.3576748420E+06 -0.3576794791E+06 0.4637193332E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8700000000E+02 0.49826E+03 0.30000E+03 0.32633E+03 0.10000E+03 0.28391E+05 + TOTAL MOMENTUM + 0.16923E+01 -0.15522E+01 0.70506E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9419950126E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726905E+03 -0.218900E+00 -0.543260E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.218909E+00 0.726735E+03 -0.256776E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.542714E-02 -0.256769E+00 0.728011E+03 + Pressure Internal(Hartree/bohr^3) + -0.4631035663E-02 0.1394617707E-05 0.3459312759E-07 + 0.1394617707E-05 -0.4629951737E-02 0.1635871539E-05 + 0.3459312759E-07 0.1635871539E-05 -0.4638078951E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001768970234080 0.997507625938293 0.990971924951487 1 1 1 + 29 0.159884121398749 0.159438852527002 0.988222537416824 1 1 1 + 29 0.161016067323415 0.990557074239597 0.246829325475187 1 1 1 + 29 0.000696153420487 0.167685373973983 0.257965352018136 1 1 1 + 29 0.978046564941077 0.000432062003416 0.481475521143410 1 1 1 + 29 0.167453215212616 0.152422053861381 0.510792818062561 1 1 1 + 29 0.176229896927727 0.994321218435266 0.750348936562375 1 1 1 + 29 0.994790551921445 0.155874968554059 0.738557807624812 1 1 1 + 29 0.992850362482390 0.321359749738424 0.019339088488496 1 1 1 + 29 0.155540477571649 0.484509172854993 0.017489452903380 1 1 1 + 29 0.165057306714909 0.335736354052593 0.284861470214883 1 1 1 + 29 0.006515579136978 0.509143646971049 0.269467213213955 1 1 1 + 29 0.997415494899664 0.331680101256831 0.502373370518587 1 1 1 + 29 0.169206709225899 0.502675530400467 0.530207530605048 1 1 1 + 29 0.182370403956081 0.323286237876614 0.744881619829733 1 1 1 + 29 0.996302503246059 0.493138019180341 0.769607073540680 1 1 1 + 29 0.993708130351094 0.676430452115203 0.004588548899993 1 1 1 + 29 0.167094439301848 0.832640714005267 0.997840825037776 1 1 1 + 29 0.174004741264864 0.668734975623809 0.277160466641232 1 1 1 + 29 0.004360905384556 0.821353208057334 0.264030720295153 1 1 1 + 29 0.999882379743918 0.662160353257732 0.526174871365727 1 1 1 + 29 0.180157250374262 0.827090965837880 0.521491404716307 1 1 1 + 29 0.163860411007946 0.653986100110274 0.777499697036809 1 1 1 + 29 0.002801377378157 0.845286719416874 0.735449535259323 1 1 1 + 29 0.329885739268478 0.006646897567412 0.012300311536750 1 1 1 + 29 0.502872215295985 0.162212742978424 0.978629233098773 1 1 1 + 29 0.501757821290087 0.008391775748711 0.249865522023397 1 1 1 + 29 0.330502916048442 0.162802016490300 0.266287641775447 1 1 1 + 29 0.345812414126664 0.004451082045108 0.495038924955792 1 1 1 + 29 0.510242799110051 0.176986508862590 0.502826520204128 1 1 1 + 29 0.513959787479579 0.004049151349013 0.725714435945380 1 1 1 + 29 0.343168808520686 0.162033305787201 0.738411994464442 1 1 1 + 29 0.328312583302922 0.317112168667573 0.017919540311592 1 1 1 + 29 0.499966809826532 0.502705942835431 0.015783152177728 1 1 1 + 29 0.502849175099240 0.325749886885533 0.235233617232030 1 1 1 + 29 0.330596228451741 0.498668408741137 0.256337844819572 1 1 1 + 29 0.348664837272812 0.329853767061953 0.508368187824787 1 1 1 + 29 0.501387957133939 0.500200116113828 0.506709294869976 1 1 1 + 29 0.499135781187081 0.336390195352562 0.775123268382115 1 1 1 + 29 0.327880962687205 0.497897474333556 0.807108278183064 1 1 1 + 29 0.331498814876464 0.671668081312636 0.028742763608391 1 1 1 + 29 0.507691617915470 0.829285532634942 0.015404899427875 1 1 1 + 29 0.499693639601741 0.666753191714791 0.276938671024745 1 1 1 + 29 0.336315721964953 0.841461729341060 0.254529929162996 1 1 1 + 29 0.333312102890843 0.656444302735677 0.543989884145629 1 1 1 + 29 0.504778663834213 0.827371872284631 0.506155695334781 1 1 1 + 29 0.502551854439326 0.662019988699232 0.775141679087162 1 1 1 + 29 0.345548566688669 0.835763612183781 0.773278202436629 1 1 1 + 29 0.665363451603073 0.999826322097626 0.984268798345429 1 1 1 + 29 0.838821474903685 0.159029701167657 0.988151944987118 1 1 1 + 29 0.822651509025639 0.009219306026306 0.243228498475789 1 1 1 + 29 0.661591226273121 0.166300229926596 0.230697173863345 1 1 1 + 29 0.673711028728338 0.005925377110338 0.491930277789172 1 1 1 + 29 0.826035232063900 0.179447029706635 0.500727005880738 1 1 1 + 29 0.828959463431861 0.999462801456787 0.743426825637139 1 1 1 + 29 0.677803516408542 0.175128103815043 0.742769511754830 1 1 1 + 29 0.678333964633244 0.342765286829393 0.995523710058446 1 1 1 + 29 0.843925599186081 0.498581488824375 0.026364195344734 1 1 1 + 29 0.823937032233719 0.324444627181639 0.259461833292533 1 1 1 + 29 0.666940943586367 0.502125068789536 0.247770113882885 1 1 1 + 29 0.665986155459213 0.347061348055879 0.504232384294469 1 1 1 + 29 0.832124563772761 0.496851085950095 0.480555589548976 1 1 1 + 29 0.834191755890795 0.337116320696599 0.754634261314470 1 1 1 + 29 0.674082221864798 0.506940401191293 0.755079479075048 1 1 1 + 29 0.668713570260997 0.665752733320640 0.003821865685358 1 1 1 + 29 0.826680050369802 0.844533689655961 0.006306451124435 1 1 1 + 29 0.829428341403566 0.666755499914758 0.243676685216200 1 1 1 + 29 0.668962568600348 0.831949920106096 0.261811671706169 1 1 1 + 29 0.666283847798759 0.663828568322489 0.501080981058466 1 1 1 + 29 0.824366850108506 0.825965060513533 0.501027250856706 1 1 1 + 29 0.838999115774205 0.671854899323958 0.759008261432311 1 1 1 + 29 0.662499536714510 0.819786396860091 0.742381507709294 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001768970234080 -0.002492374061706 -0.009028075048512 1 1 1 + 29 0.159884121398748 0.159438852527003 -0.011777462583176 1 1 1 + 29 0.161016067323415 -0.009442925760404 0.246829325475188 1 1 1 + 29 0.000696153420487 0.167685373973983 0.257965352018136 1 1 1 + 29 -0.021953435058924 0.000432062003416 0.481475521143410 1 1 1 + 29 0.167453215212616 0.152422053861380 0.510792818062560 1 1 1 + 29 0.176229896927727 -0.005678781564733 0.750348936562376 1 1 1 + 29 -0.005209448078554 0.155874968554058 0.738557807624813 1 1 1 + 29 -0.007149637517609 0.321359749738424 0.019339088488496 1 1 1 + 29 0.155540477571649 0.484509172854993 0.017489452903380 1 1 1 + 29 0.165057306714909 0.335736354052593 0.284861470214883 1 1 1 + 29 0.006515579136978 0.509143646971050 0.269467213213955 1 1 1 + 29 -0.002584505100337 0.331680101256832 0.502373370518587 1 1 1 + 29 0.169206709225899 0.502675530400467 0.530207530605049 1 1 1 + 29 0.182370403956081 0.323286237876616 0.744881619829733 1 1 1 + 29 -0.003697496753941 0.493138019180340 0.769607073540680 1 1 1 + 29 -0.006291869648905 0.676430452115202 0.004588548899994 1 1 1 + 29 0.167094439301849 0.832640714005268 -0.002159174962225 1 1 1 + 29 0.174004741264863 0.668734975623809 0.277160466641233 1 1 1 + 29 0.004360905384555 0.821353208057334 0.264030720295152 1 1 1 + 29 -0.000117620256081 0.662160353257734 0.526174871365727 1 1 1 + 29 0.180157250374262 0.827090965837881 0.521491404716306 1 1 1 + 29 0.163860411007946 0.653986100110274 0.777499697036809 1 1 1 + 29 0.002801377378156 0.845286719416874 0.735449535259323 1 1 1 + 29 0.329885739268478 0.006646897567411 0.012300311536750 1 1 1 + 29 0.502872215295985 0.162212742978423 -0.021370766901225 1 1 1 + 29 0.501757821290088 0.008391775748710 0.249865522023397 1 1 1 + 29 0.330502916048441 0.162802016490299 0.266287641775447 1 1 1 + 29 0.345812414126664 0.004451082045109 0.495038924955792 1 1 1 + 29 0.510242799110050 0.176986508862589 0.502826520204128 1 1 1 + 29 0.513959787479580 0.004049151349013 0.725714435945380 1 1 1 + 29 0.343168808520686 0.162033305787201 0.738411994464444 1 1 1 + 29 0.328312583302922 0.317112168667572 0.017919540311591 1 1 1 + 29 0.499966809826533 0.502705942835432 0.015783152177729 1 1 1 + 29 0.502849175099241 0.325749886885532 0.235233617232030 1 1 1 + 29 0.330596228451741 0.498668408741137 0.256337844819571 1 1 1 + 29 0.348664837272812 0.329853767061952 0.508368187824786 1 1 1 + 29 0.501387957133940 0.500200116113828 0.506709294869976 1 1 1 + 29 0.499135781187081 0.336390195352562 0.775123268382115 1 1 1 + 29 0.327880962687205 0.497897474333555 0.807108278183063 1 1 1 + 29 0.331498814876464 0.671668081312636 0.028742763608391 1 1 1 + 29 0.507691617915470 0.829285532634942 0.015404899427875 1 1 1 + 29 0.499693639601741 0.666753191714791 0.276938671024745 1 1 1 + 29 0.336315721964952 0.841461729341059 0.254529929162996 1 1 1 + 29 0.333312102890843 0.656444302735676 0.543989884145629 1 1 1 + 29 0.504778663834213 0.827371872284631 0.506155695334781 1 1 1 + 29 0.502551854439326 0.662019988699233 0.775141679087161 1 1 1 + 29 0.345548566688669 0.835763612183781 0.773278202436628 1 1 1 + 29 0.665363451603072 -0.000173677902374 -0.015731201654571 1 1 1 + 29 0.838821474903686 0.159029701167656 -0.011848055012882 1 1 1 + 29 0.822651509025640 0.009219306026307 0.243228498475790 1 1 1 + 29 0.661591226273120 0.166300229926596 0.230697173863345 1 1 1 + 29 0.673711028728339 0.005925377110338 0.491930277789173 1 1 1 + 29 0.826035232063900 0.179447029706634 0.500727005880738 1 1 1 + 29 0.828959463431861 -0.000537198543212 0.743426825637139 1 1 1 + 29 0.677803516408542 0.175128103815044 0.742769511754828 1 1 1 + 29 0.678333964633244 0.342765286829394 -0.004476289941554 1 1 1 + 29 0.843925599186081 0.498581488824375 0.026364195344734 1 1 1 + 29 0.823937032233719 0.324444627181640 0.259461833292532 1 1 1 + 29 0.666940943586367 0.502125068789536 0.247770113882885 1 1 1 + 29 0.665986155459213 0.347061348055879 0.504232384294469 1 1 1 + 29 0.832124563772761 0.496851085950096 0.480555589548977 1 1 1 + 29 0.834191755890794 0.337116320696600 0.754634261314471 1 1 1 + 29 0.674082221864797 0.506940401191292 0.755079479075048 1 1 1 + 29 0.668713570260997 0.665752733320640 0.003821865685359 1 1 1 + 29 0.826680050369802 0.844533689655959 0.006306451124435 1 1 1 + 29 0.829428341403566 0.666755499914758 0.243676685216200 1 1 1 + 29 0.668962568600346 0.831949920106096 0.261811671706169 1 1 1 + 29 0.666283847798760 0.663828568322489 0.501080981058466 1 1 1 + 29 0.824366850108506 0.825965060513533 0.501027250856705 1 1 1 + 29 0.838999115774204 0.671854899323957 0.759008261432311 1 1 1 + 29 0.662499536714510 0.819786396860090 0.742381507709293 1 1 1 + Force (-force, eV/Angstrom) + 29 0.232556285551256 0.183008863828658 -0.540167497757601 + 29 -0.187707283101899 -0.351803956114659 -0.482369893977741 + 29 0.036928541256381 -0.451813136311244 -0.576951971164569 + 29 -0.046652097041497 0.379085836054531 0.127851796687012 + 29 -0.874654732884701 0.163825318843638 -0.314089524662072 + 29 0.287040365690022 -0.293275161714514 0.455808728027182 + 29 0.097944387165575 -0.221011827911106 0.042227328451758 + 29 -0.382079037317638 -0.536369298251148 -0.077972182439300 + 29 -0.454408772675559 -0.473248675373954 0.475930808409694 + 29 -0.174773271196682 -0.267974508765777 -0.101310237435869 + 29 -0.358396524045125 0.350153642132791 0.556787404225288 + 29 -0.013083257654919 0.239081293848554 0.177247970610827 + 29 -0.198458699390146 -0.195526793491363 -0.495353799895968 + 29 -0.044896684683469 0.521578279363765 0.409441842128604 + 29 0.938804950127111 -0.178173292338042 -0.248677068748675 + 29 -0.129231598605309 -0.004629034570972 0.312482589506747 + 29 -0.425635080129064 0.281763878487413 0.007806366418565 + 29 0.095745281193789 0.092052940036148 -0.277131898679445 + 29 0.079887472146165 0.129671657001787 0.288185388937259 + 29 0.299322061852194 -0.434914601597741 -0.059892745970908 + 29 -0.153851202433945 -0.211923829192788 0.427319102230326 + 29 0.174209069739043 -0.256115053106413 0.268984419962985 + 29 0.045486429099099 -0.765251547006586 -0.010859136744477 + 29 0.268944406376974 0.561025779993424 -0.413988479207499 + 29 -0.433396559445939 0.196743693543843 0.368187305925950 + 29 -0.074639671197915 0.065584491859596 -0.661418700824729 + 29 -0.315358937787488 0.496664315433789 0.139504885314262 + 29 0.119128025465863 -0.313365530328468 0.382677132501821 + 29 0.477252279696045 0.714814873715301 -0.403113147579650 + 29 -0.187759607099205 0.217270712544536 0.253055353379125 + 29 0.318476779653982 0.362492312230897 -0.729673244865200 + 29 0.324640986070288 0.124599874258773 -0.625780263284669 + 29 0.165353534971307 -0.288904003917938 0.133401590634401 + 29 -0.203072172392561 0.066182268859260 -0.212020358297007 + 29 -0.010941419315926 -0.412167326514670 -0.403690795108997 + 29 -0.134107874424667 0.231863906805864 -0.320092837884661 + 29 0.553278913221948 -0.586280272256102 0.293497928755188 + 29 0.148157246575049 0.146800606216960 -0.256508902944431 + 29 -0.214669369398491 -0.362036211127201 0.653662720588650 + 29 -0.329547896594043 0.091441800940957 1.129433396094939 + 29 -0.197350101884072 0.149885224671925 0.433305745196865 + 29 0.189821297012371 -0.384246124008384 0.022038730229626 + 29 0.406826779637464 0.079175180742350 0.850893622498875 + 29 -0.076577112627333 0.355081277594994 -0.219492451755660 + 29 -0.322296978248098 -0.268012149036124 0.638221423864947 + 29 0.604274878397673 -0.371003299732053 0.035916950568707 + 29 0.384120858657675 0.102168618023730 0.545422339848033 + 29 0.062151444640462 0.013879354382285 0.403465130915333 + 29 0.205387270438358 0.065410250335557 -0.264614842135006 + 29 0.422486033838065 -0.392695893889477 -0.437199975767422 + 29 -0.540628020199774 0.332776886423148 0.096744639522840 + 29 -0.277824176875290 -0.213572476007239 -0.225822396301367 + 29 0.340210707899904 0.196373748744766 -0.098351731650394 + 29 -0.240126675991691 0.732790597165698 0.160866950453442 + 29 0.099904991917620 0.385162676217398 0.055853349276197 + 29 0.785677299586307 0.141286430804451 -0.461290340745371 + 29 0.526450466635687 0.524129722010181 -0.205567278394566 + 29 0.219349218710921 -0.020032551280090 0.672521419202349 + 29 -0.473573316528301 -0.347406672490108 0.676576893589773 + 29 0.313711065321216 0.153555324728089 -0.118371548351854 + 29 0.364063882008449 0.514721083654660 -0.142435410383453 + 29 -0.235461348142554 -0.439394771984610 -1.053908699948119 + 29 -0.349299799815432 -0.132353429539484 0.094394445808608 + 29 0.042901440372621 0.205958914313722 -0.060290767698052 + 29 -0.210308056231762 -0.046417716737409 -0.255420525530629 + 29 -0.359921147824740 0.619851081623952 0.245377608207295 + 29 -0.317274805598723 -0.347889974954557 -0.557427712551470 + 29 0.349276457170989 -0.237453602518960 0.506007864036845 + 29 -0.263788223008575 0.473144664551495 -0.185086037218602 + 29 -0.748666004735264 -0.279763102357161 0.032597595774994 + 29 0.302816449582485 0.312715029294572 -0.071284067118095 + 29 -0.315497228785176 -0.916486904799649 -0.684329657284228 + Velocity (bohr/fs) + 29 0.003194298933126 -0.001437968764276 -0.004448108647428 + 29 0.004967630596818 -0.013273594598393 0.002598958991408 + 29 0.002382781303005 0.004563818019295 0.003979650320938 + 29 -0.007362359775668 -0.000646312750488 -0.002824748179875 + 29 0.000133841516590 0.001660801582034 0.000702703436946 + 29 0.002852837460972 -0.002460380239308 0.005527800372384 + 29 0.001320028698045 0.003290420694837 0.009041480440441 + 29 -0.008049604034495 -0.004553621919828 0.004174118090856 + 29 -0.002577236883316 0.006358220372737 0.000614975951751 + 29 0.005440817106054 0.000456518225382 -0.002741733556528 + 29 -0.003679763127900 -0.000209243797112 -0.000843821508555 + 29 0.000628441305798 -0.002103378866335 0.003725616214999 + 29 -0.002770423706347 -0.001285435695911 -0.000355278943904 + 29 0.006993265615172 0.001987750100009 -0.000244349084050 + 29 -0.006994451722414 -0.009091641539690 0.004858095004931 + 29 0.006216586080619 0.004175700479765 0.004040051384689 + 29 0.000196325725063 -0.003503865024761 0.006498187162234 + 29 0.004509139673582 0.004841638749381 0.001846408334751 + 29 -0.001072410728578 0.000565897936304 -0.000072478595874 + 29 0.006689346763975 -0.002827135135847 -0.001090781509186 + 29 0.002097421930763 0.003212312715255 0.002792748159255 + 29 -0.001705692238653 -0.002287769852290 0.010933584881649 + 29 0.009293686088145 0.001838377265809 0.005105398680316 + 29 0.003233123141593 -0.006013443362760 0.006524657257860 + 29 -0.005673382155191 -0.006074272681310 -0.003845671560334 + 29 -0.003743336176789 0.003111863748288 0.006039193254360 + 29 -0.004413671833115 0.007446539277736 0.007252095736929 + 29 0.005290031358428 -0.000758311753350 -0.004887767436424 + 29 0.000376394376806 -0.006669719601676 0.001125712893012 + 29 -0.001003082252249 0.000812775769438 0.005891971612881 + 29 -0.000854481613716 0.009174339951803 0.004517178266437 + 29 -0.000992151183891 0.005037611462832 -0.002916548775656 + 29 0.000421767639107 0.001517853422885 -0.001139689954197 + 29 -0.001164695704623 0.009553103994553 -0.000469482481033 + 29 -0.003004359630971 -0.002100831819964 0.008702951079553 + 29 -0.000809305890529 -0.004893846724185 -0.001058533597334 + 29 0.001030102704859 -0.006904651232488 0.005854059998495 + 29 0.007931886706476 0.009267051040721 0.000208196575185 + 29 -0.003466985916430 -0.000712839654889 -0.001045847815081 + 29 -0.006416861139638 0.003740841334536 0.007362583733417 + 29 -0.007115288645944 -0.005347257594097 -0.001327709246976 + 29 0.000249213773177 0.000165948221228 -0.001159856664252 + 29 0.001716890733595 -0.000479106983344 0.001216637584668 + 29 0.003075824693133 -0.002115869614569 -0.006454599609231 + 29 -0.005449884765129 0.002998135402575 0.007313276490973 + 29 0.003496146690904 -0.008509707440852 0.003708945690957 + 29 0.007013343445219 0.001623144633152 0.000194213532178 + 29 -0.003755168049821 0.001838788484031 0.003443025868947 + 29 0.003764567894998 -0.002901510466688 0.003291995329621 + 29 0.000242821591719 0.002965882691756 -0.008865887806140 + 29 0.005090024671072 0.000222620407416 0.007093070936791 + 29 0.010120837673929 0.002198227969843 -0.006136461127991 + 29 -0.004317830018521 -0.002763063854744 0.002125169215470 + 29 0.002361654325386 0.002453809518492 -0.001753071379241 + 29 0.006732543391383 0.006904418327153 0.001752176387985 + 29 -0.001857581405064 -0.006802909217810 -0.007678364361166 + 29 -0.002662368063292 0.009509446079439 0.000404634881094 + 29 -0.004658779877013 -0.001121299574316 0.002273443948654 + 29 0.006451236729293 0.002190837536581 0.002059406009924 + 29 0.007190698799797 -0.006074787904710 0.007243298325967 + 29 0.002851364961053 -0.000675785324695 -0.006443766391638 + 29 -0.004552773677599 0.002375709771890 0.004044579922691 + 29 0.000116523554736 -0.003516919828675 -0.002023897528031 + 29 0.005564086298992 -0.005707096519831 0.010287258228005 + 29 -0.006417912526925 0.000923237531908 0.010594359510926 + 29 -0.003708574793675 0.000415128273822 -0.007910050620397 + 29 0.001911192317283 -0.006993214838899 0.003423949894007 + 29 0.003761071331064 -0.006519567317794 -0.004551260729292 + 29 -0.006793221618166 0.002684777682439 0.004984270366862 + 29 -0.009475030403176 0.005008901798416 0.002930894425604 + 29 0.005728707163232 -0.002084130857587 -0.004159219564398 + 29 -0.001151337773120 -0.010574466753225 -0.007826365142835 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459064E+06 + 29 0.1662098206E+03 -0.1678568844E+04 0.1899801398E+02 + 29 0.1661940880E+03 -0.1678779157E+04 0.1899746244E+02 + 29 0.1661615006E+03 -0.1678715512E+04 0.1899894681E+02 + 29 0.1661679969E+03 -0.1678409190E+04 0.1900273619E+02 + 29 0.1661972773E+03 -0.1678536957E+04 0.1900177795E+02 + 29 0.1661617501E+03 -0.1678434623E+04 0.1900190039E+02 + 29 0.1662349524E+03 -0.1678295008E+04 0.1900359624E+02 + 29 0.1662039936E+03 -0.1678698091E+04 0.1899564601E+02 + 29 0.1661939070E+03 -0.1678726945E+04 0.1899835323E+02 + 29 0.1662198084E+03 -0.1678680392E+04 0.1899880279E+02 + 29 0.1661626876E+03 -0.1678632791E+04 0.1900144273E+02 + 29 0.1662126705E+03 -0.1678550861E+04 0.1899891163E+02 + 29 0.1661657255E+03 -0.1678505928E+04 0.1900033534E+02 + 29 0.1662083840E+03 -0.1678415442E+04 0.1900224579E+02 + 29 0.1661854133E+03 -0.1678904717E+04 0.1899572719E+02 + 29 0.1661508231E+03 -0.1678582291E+04 0.1900050274E+02 + 29 0.1661916735E+03 -0.1678605287E+04 0.1899994723E+02 + 29 0.1661754097E+03 -0.1678384873E+04 0.1900204299E+02 + 29 0.1661980950E+03 -0.1678657421E+04 0.1899776997E+02 + 29 0.1661644240E+03 -0.1678907880E+04 0.1899607892E+02 + 29 0.1661927107E+03 -0.1678538172E+04 0.1900032669E+02 + 29 0.1661930394E+03 -0.1678898748E+04 0.1899572525E+02 + 29 0.1662368005E+03 -0.1678294293E+04 0.1900178813E+02 + 29 0.1661748555E+03 -0.1678567493E+04 0.1899896368E+02 + 29 0.1662105049E+03 -0.1678726026E+04 0.1899616982E+02 + 29 0.1662054336E+03 -0.1678332161E+04 0.1900306235E+02 + 29 0.1661666367E+03 -0.1678541434E+04 0.1899830924E+02 + 29 0.1662311061E+03 -0.1678523631E+04 0.1899913031E+02 + 29 0.1662292682E+03 -0.1678182479E+04 0.1900522544E+02 + 29 0.1662310112E+03 -0.1678316847E+04 0.1899971975E+02 + 29 0.1661974718E+03 -0.1678435379E+04 0.1900025763E+02 + 29 0.1662489174E+03 -0.1678087397E+04 0.1900297038E+02 + 29 0.1661745250E+03 -0.1678451010E+04 0.1900189606E+02 + 29 0.1662090455E+03 -0.1678223696E+04 0.1900422926E+02 + 29 0.1661553714E+03 -0.1678637918E+04 0.1899658258E+02 + 29 0.1661390830E+03 -0.1678790733E+04 0.1899695942E+02 + 29 0.1662200813E+03 -0.1678629996E+04 0.1899877313E+02 + 29 0.1661715797E+03 -0.1678737715E+04 0.1899823323E+02 + 29 0.1661654357E+03 -0.1678685673E+04 0.1899573637E+02 + 29 0.1662692499E+03 -0.1678358964E+04 0.1900163806E+02 + 29 0.1661989717E+03 -0.1678327413E+04 0.1900314668E+02 + 29 0.1661612749E+03 -0.1678699183E+04 0.1899720748E+02 + 29 0.1662101382E+03 -0.1678459716E+04 0.1899969799E+02 + 29 0.1661841443E+03 -0.1678510679E+04 0.1900072449E+02 + 29 0.1662012165E+03 -0.1678690855E+04 0.1899869555E+02 + 29 0.1662015028E+03 -0.1678478602E+04 0.1899915643E+02 + 29 0.1662305511E+03 -0.1678276894E+04 0.1900222105E+02 + 29 0.1661466434E+03 -0.1678766407E+04 0.1899610173E+02 + 29 0.1661634966E+03 -0.1678308513E+04 0.1900350031E+02 + 29 0.1662249039E+03 -0.1678315464E+04 0.1899969880E+02 + 29 0.1662447511E+03 -0.1678410777E+04 0.1900017403E+02 + 29 0.1662055395E+03 -0.1678298446E+04 0.1900173287E+02 + 29 0.1662144783E+03 -0.1678447276E+04 0.1899865056E+02 + 29 0.1663004581E+03 -0.1678041455E+04 0.1900201631E+02 + 29 0.1662186398E+03 -0.1678286883E+04 0.1900128591E+02 + 29 0.1662165578E+03 -0.1678172326E+04 0.1900190531E+02 + 29 0.1661753828E+03 -0.1678414439E+04 0.1900061016E+02 + 29 0.1662119555E+03 -0.1678312494E+04 0.1900073416E+02 + 29 0.1662830151E+03 -0.1678320117E+04 0.1899989407E+02 + 29 0.1662099449E+03 -0.1678112774E+04 0.1900273246E+02 + 29 0.1662175882E+03 -0.1678397628E+04 0.1899951561E+02 + 29 0.1662195816E+03 -0.1678557559E+04 0.1899690196E+02 + 29 0.1661928240E+03 -0.1678189640E+04 0.1900395850E+02 + 29 0.1661535825E+03 -0.1678669884E+04 0.1899633735E+02 + 29 0.1662072020E+03 -0.1678267090E+04 0.1899968301E+02 + 29 0.1661625280E+03 -0.1678721410E+04 0.1899686444E+02 + 29 0.1662167020E+03 -0.1678114800E+04 0.1900482773E+02 + 29 0.1662028391E+03 -0.1678326418E+04 0.1900022923E+02 + 29 0.1662583908E+03 -0.1677995094E+04 0.1900229442E+02 + 29 0.1661883286E+03 -0.1678258851E+04 0.1900289053E+02 + 29 0.1661943208E+03 -0.1678679876E+04 0.1899827736E+02 + 29 0.1662273115E+03 -0.1678330005E+04 0.1900035521E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8800000000E+02, Etot,Ep,Ek (eV) = -0.3576756366E+06 -0.3576794455E+06 0.3808865514E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8800000000E+02 0.40926E+03 0.30000E+03 0.32727E+03 0.10000E+03 0.28800E+05 + TOTAL MOMENTUM + 0.15400E+01 -0.14118E+01 0.64143E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9869263245E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726745E+03 -0.157675E+00 0.102433E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.157677E+00 0.726600E+03 -0.262262E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.101947E-02 -0.262260E+00 0.727814E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630015981E-02 0.1004535355E-05 -0.6510419304E-08 + 0.1004535355E-05 -0.4629094531E-02 0.1670836023E-05 + -0.6510419304E-08 0.1670836023E-05 -0.4636824682E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001915611560310 0.997439602340034 0.990667892230348 1 1 1 + 29 0.160116010485534 0.158825204299568 0.988408543501655 1 1 1 + 29 0.161126408351765 0.990772065586318 0.247112452167677 1 1 1 + 29 0.000354748408403 0.167652725638272 0.257767341734672 1 1 1 + 29 0.978058889537663 0.000508004874274 0.481527738483636 1 1 1 + 29 0.167583626532947 0.152309902390838 0.511172907448380 1 1 1 + 29 0.176290482882258 0.994475490945189 0.750977997467480 1 1 1 + 29 0.994419591816740 0.155667356030717 0.738849243516447 1 1 1 + 29 0.992733913023057 0.321658179794187 0.019376916730766 1 1 1 + 29 0.155794239681500 0.484532235232922 0.017299624551620 1 1 1 + 29 0.164889011490028 0.335724194875882 0.284796883665975 1 1 1 + 29 0.006544840273474 0.509044345879444 0.269724747362499 1 1 1 + 29 0.997288289871692 0.331621802889781 0.502353827002634 1 1 1 + 29 0.169531622132960 0.502764148872482 0.530186226199640 1 1 1 + 29 0.182039189234623 0.322865485674152 0.745222466258339 1 1 1 + 29 0.996591955168643 0.493331870690358 0.769885082347753 1 1 1 + 29 0.993720217398235 0.676265847836918 0.005040896500576 1 1 1 + 29 0.167303066283145 0.832864800054191 0.997972284227592 1 1 1 + 29 0.173954406022280 0.668760336157576 0.277152399573736 1 1 1 + 29 0.004669306154946 0.821225023101713 0.263955403591583 1 1 1 + 29 0.999980808738428 0.662310936802267 0.526364834259846 1 1 1 + 29 0.180076861627181 0.826986566564579 0.522249824480875 1 1 1 + 29 0.164291468537791 0.654076777850960 0.777855268863930 1 1 1 + 29 0.002949566481991 0.845003679119184 0.735908147157365 1 1 1 + 29 0.329625432406389 0.006363579474125 0.012028701290637 1 1 1 + 29 0.502698986332902 0.162356724819125 0.979056638694705 1 1 1 + 29 0.501555160232558 0.008733943283117 0.250368979221058 1 1 1 + 29 0.330747625467798 0.162769008563118 0.265943324817386 1 1 1 + 29 0.345826549726503 0.004136505352970 0.495121527048223 1 1 1 + 29 0.510197552171956 0.177022716314030 0.503234089933340 1 1 1 + 29 0.513917900330322 0.004472454030029 0.726036588311716 1 1 1 + 29 0.343120488229300 0.162266260655790 0.738215492395851 1 1 1 + 29 0.328331004539937 0.317184640199777 0.017838792255996 1 1 1 + 29 0.499914168450725 0.503148896871870 0.015752687398407 1 1 1 + 29 0.502709801312055 0.325655255036972 0.235843782597764 1 1 1 + 29 0.330559600904148 0.498439635831036 0.256267500816601 1 1 1 + 29 0.348708784089543 0.329537378032606 0.508772694069989 1 1 1 + 29 0.501755087954691 0.500629229354175 0.506726479118873 1 1 1 + 29 0.498976357835394 0.336359638174397 0.775043600496602 1 1 1 + 29 0.327585420822146 0.498070470080423 0.807609051345823 1 1 1 + 29 0.331169931008380 0.671418835778954 0.028645781247477 1 1 1 + 29 0.507701858914262 0.829295920448965 0.015323914615990 1 1 1 + 29 0.499770487775308 0.666730400214870 0.277014458882271 1 1 1 + 29 0.336459024464008 0.841361037854696 0.254082835239240 1 1 1 + 29 0.333061393495563 0.656585336987134 0.544492373333957 1 1 1 + 29 0.504936718091772 0.826979478638090 0.506413550278043 1 1 1 + 29 0.502874701241652 0.662094614552452 0.775149483764388 1 1 1 + 29 0.345373832621720 0.835848864332271 0.773513690273040 1 1 1 + 29 0.665536752373707 0.999691188597015 0.984500773798842 1 1 1 + 29 0.838829793308425 0.159170109686481 0.987539249722879 1 1 1 + 29 0.822891545412416 0.009227313674091 0.243721331961600 1 1 1 + 29 0.662062936182116 0.166403755271438 0.230272296347708 1 1 1 + 29 0.673508235045609 0.005795754550788 0.492079271398896 1 1 1 + 29 0.826146528565104 0.179555804793488 0.500603263892402 1 1 1 + 29 0.829271262770629 0.999780585114422 0.743548233603512 1 1 1 + 29 0.677711804551118 0.174811352898131 0.742239749078588 1 1 1 + 29 0.678206709342105 0.343203014238678 0.995554037136094 1 1 1 + 29 0.843707824584661 0.498529582614462 0.026515431966997 1 1 1 + 29 0.824239782001946 0.324548744745097 0.259598125238661 1 1 1 + 29 0.667272514542189 0.501842028588219 0.248275661686739 1 1 1 + 29 0.666115960180583 0.347026383883532 0.503785236893461 1 1 1 + 29 0.831914887833177 0.496964427362633 0.480848236460294 1 1 1 + 29 0.834199605401333 0.336954004378579 0.754492360120317 1 1 1 + 29 0.674340184490699 0.506674061536074 0.755796350561793 1 1 1 + 29 0.668417146329557 0.665795910654065 0.004562164167479 1 1 1 + 29 0.826510428477981 0.844548626625929 0.005753150090156 1 1 1 + 29 0.829519268398853 0.666433334214443 0.243920917194961 1 1 1 + 29 0.669134701556175 0.831648967466577 0.261489490893283 1 1 1 + 29 0.665970377261315 0.663949878462526 0.501429945738619 1 1 1 + 29 0.823932289227978 0.826199508542274 0.501230969595297 1 1 1 + 29 0.839262903112526 0.671755977084047 0.758719427371218 1 1 1 + 29 0.662448301002500 0.819301977338602 0.741843778581144 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001915611560310 -0.002560397659966 -0.009332107769651 1 1 1 + 29 0.160116010485534 0.158825204299569 -0.011591456498345 1 1 1 + 29 0.161126408351765 -0.009227934413683 0.247112452167678 1 1 1 + 29 0.000354748408402 0.167652725638273 0.257767341734672 1 1 1 + 29 -0.021941110462337 0.000508004874274 0.481527738483635 1 1 1 + 29 0.167583626532946 0.152309902390837 0.511172907448380 1 1 1 + 29 0.176290482882259 -0.005524509054811 0.750977997467480 1 1 1 + 29 -0.005580408183259 0.155667356030716 0.738849243516448 1 1 1 + 29 -0.007266086976943 0.321658179794187 0.019376916730766 1 1 1 + 29 0.155794239681500 0.484532235232922 0.017299624551620 1 1 1 + 29 0.164889011490028 0.335724194875883 0.284796883665975 1 1 1 + 29 0.006544840273475 0.509044345879445 0.269724747362499 1 1 1 + 29 -0.002711710128309 0.331621802889782 0.502353827002634 1 1 1 + 29 0.169531622132960 0.502764148872482 0.530186226199641 1 1 1 + 29 0.182039189234624 0.322865485674153 0.745222466258339 1 1 1 + 29 -0.003408044831357 0.493331870690357 0.769885082347754 1 1 1 + 29 -0.006279782601764 0.676265847836917 0.005040896500576 1 1 1 + 29 0.167303066283146 0.832864800054192 -0.002027715772409 1 1 1 + 29 0.173954406022279 0.668760336157576 0.277152399573736 1 1 1 + 29 0.004669306154945 0.821225023101713 0.263955403591583 1 1 1 + 29 -0.000019191261571 0.662310936802268 0.526364834259846 1 1 1 + 29 0.180076861627182 0.826986566564579 0.522249824480874 1 1 1 + 29 0.164291468537790 0.654076777850959 0.777855268863930 1 1 1 + 29 0.002949566481990 0.845003679119184 0.735908147157365 1 1 1 + 29 0.329625432406389 0.006363579474124 0.012028701290638 1 1 1 + 29 0.502698986332902 0.162356724819125 -0.020943361305293 1 1 1 + 29 0.501555160232558 0.008733943283115 0.250368979221058 1 1 1 + 29 0.330747625467797 0.162769008563117 0.265943324817386 1 1 1 + 29 0.345826549726503 0.004136505352971 0.495121527048223 1 1 1 + 29 0.510197552171955 0.177022716314029 0.503234089933341 1 1 1 + 29 0.513917900330323 0.004472454030029 0.726036588311716 1 1 1 + 29 0.343120488229300 0.162266260655791 0.738215492395853 1 1 1 + 29 0.328331004539937 0.317184640199777 0.017838792255995 1 1 1 + 29 0.499914168450726 0.503148896871871 0.015752687398408 1 1 1 + 29 0.502709801312056 0.325655255036972 0.235843782597765 1 1 1 + 29 0.330559600904148 0.498439635831036 0.256267500816600 1 1 1 + 29 0.348708784089542 0.329537378032605 0.508772694069989 1 1 1 + 29 0.501755087954692 0.500629229354175 0.506726479118873 1 1 1 + 29 0.498976357835394 0.336359638174397 0.775043600496602 1 1 1 + 29 0.327585420822147 0.498070470080421 0.807609051345822 1 1 1 + 29 0.331169931008380 0.671418835778955 0.028645781247477 1 1 1 + 29 0.507701858914262 0.829295920448964 0.015323914615990 1 1 1 + 29 0.499770487775309 0.666730400214871 0.277014458882271 1 1 1 + 29 0.336459024464007 0.841361037854695 0.254082835239240 1 1 1 + 29 0.333061393495563 0.656585336987132 0.544492373333956 1 1 1 + 29 0.504936718091772 0.826979478638090 0.506413550278043 1 1 1 + 29 0.502874701241652 0.662094614552452 0.775149483764387 1 1 1 + 29 0.345373832621720 0.835848864332271 0.773513690273040 1 1 1 + 29 0.665536752373705 -0.000308811402985 -0.015499226201158 1 1 1 + 29 0.838829793308425 0.159170109686480 -0.012460750277121 1 1 1 + 29 0.822891545412416 0.009227313674091 0.243721331961600 1 1 1 + 29 0.662062936182116 0.166403755271438 0.230272296347709 1 1 1 + 29 0.673508235045610 0.005795754550788 0.492079271398897 1 1 1 + 29 0.826146528565105 0.179555804793487 0.500603263892402 1 1 1 + 29 0.829271262770629 -0.000219414885578 0.743548233603512 1 1 1 + 29 0.677711804551118 0.174811352898132 0.742239749078586 1 1 1 + 29 0.678206709342106 0.343203014238678 -0.004445962863906 1 1 1 + 29 0.843707824584661 0.498529582614462 0.026515431966998 1 1 1 + 29 0.824239782001946 0.324548744745097 0.259598125238661 1 1 1 + 29 0.667272514542189 0.501842028588218 0.248275661686740 1 1 1 + 29 0.666115960180583 0.347026383883532 0.503785236893461 1 1 1 + 29 0.831914887833178 0.496964427362633 0.480848236460295 1 1 1 + 29 0.834199605401332 0.336954004378580 0.754492360120318 1 1 1 + 29 0.674340184490698 0.506674061536073 0.755796350561793 1 1 1 + 29 0.668417146329556 0.665795910654065 0.004562164167479 1 1 1 + 29 0.826510428477981 0.844548626625927 0.005753150090156 1 1 1 + 29 0.829519268398853 0.666433334214442 0.243920917194961 1 1 1 + 29 0.669134701556174 0.831648967466577 0.261489490893283 1 1 1 + 29 0.665970377261315 0.663949878462526 0.501429945738619 1 1 1 + 29 0.823932289227978 0.826199508542274 0.501230969595296 1 1 1 + 29 0.839262903112525 0.671755977084046 0.758719427371218 1 1 1 + 29 0.662448301002500 0.819301977338601 0.741843778581143 1 1 1 + Force (-force, eV/Angstrom) + 29 0.256184961590901 0.186787006036561 -0.572533256422124 + 29 -0.160652352069774 -0.420339192963718 -0.491058960723677 + 29 0.043916915206842 -0.434843720619703 -0.578181588489289 + 29 -0.081763927949152 0.376415473193011 0.127680714263252 + 29 -0.888905487803461 0.186219111341395 -0.323130273417374 + 29 0.300462627450951 -0.298629759844801 0.483065927112236 + 29 0.104641301733707 -0.207788292772092 0.090898551285318 + 29 -0.438410192548043 -0.566552037839817 -0.054556137999059 + 29 -0.481437163058567 -0.446174106320052 0.476783477304073 + 29 -0.144180037883241 -0.261490436411111 -0.135193187947104 + 29 -0.368543198067275 0.363708774356827 0.547356445160820 + 29 -0.013788273941169 0.234457626051774 0.184122967295640 + 29 -0.217776497483831 -0.203814847498461 -0.508341603843357 + 29 -0.021430719182695 0.542398406729846 0.397231862556214 + 29 0.931429439667736 -0.214737973163083 -0.239395159455415 + 29 -0.115956196283364 0.010089802934816 0.322227224123037 + 29 -0.435483524963928 0.270136498688921 0.023805176280248 + 29 0.119967432787733 0.115847385285162 -0.288476507131905 + 29 0.068296997911455 0.133510819382015 0.279667731617479 + 29 0.322977385181077 -0.453653640764582 -0.078686976889317 + 29 -0.163257110588291 -0.195466829492704 0.436076707577816 + 29 0.166723145351392 -0.264028438034206 0.301682243021191 + 29 0.097288756014348 -0.772333225743425 -0.006347978741774 + 29 0.283523712390895 0.539862784738575 -0.401419476015125 + 29 -0.487220355486269 0.172922226573508 0.341623745154224 + 29 -0.089072304795250 0.078233532516172 -0.651817999600674 + 29 -0.342541512168004 0.521478526770468 0.169155456181943 + 29 0.145136103692989 -0.311104772375431 0.361095851208035 + 29 0.481883534768589 0.700555685237432 -0.409090726863879 + 29 -0.203971519913620 0.218267397955403 0.284137642520840 + 29 0.319603185539719 0.409607174287626 -0.725586051662807 + 29 0.320611031281844 0.154312214615712 -0.653780060179951 + 29 0.170821407883812 -0.280971695986308 0.126525956840335 + 29 -0.215735837149077 0.105355709576474 -0.233380434555763 + 29 -0.027935771595710 -0.431546528558904 -0.374192123639722 + 29 -0.142640366258009 0.223930905592579 -0.335390522731195 + 29 0.567068320932773 -0.634210926123475 0.319169335792494 + 29 0.189578065535396 0.189959834670928 -0.267920142043842 + 29 -0.231747359691015 -0.379166213533243 0.637828871075260 + 29 -0.360767851489612 0.124116926215096 1.159837543976814 + 29 -0.228987414793398 0.123912811161384 0.408211589501371 + 29 0.194646198756741 -0.392090171490266 0.017707370738032 + 29 0.422110307298538 0.084357399255088 0.865124471092910 + 29 -0.064982231157230 0.349776896800304 -0.256443914155847 + 29 -0.360938756515268 -0.260950022970245 0.655834710594188 + 29 0.637193608207282 -0.415766662309056 0.042349565365247 + 29 0.418824204340251 0.114300604764428 0.546953750923059 + 29 0.031808345326807 0.027533481120912 0.415547231038736 + 29 0.221664832244526 0.053411761921918 -0.257027015871656 + 29 0.436047963476627 -0.384286978307034 -0.486589299727139 + 29 -0.514464217914724 0.347439330976873 0.135873867489758 + 29 -0.237454452392189 -0.209634613671347 -0.250251150023956 + 29 0.329440708461418 0.188514837656499 -0.085555008188776 + 29 -0.221871705025646 0.754611243735317 0.158123315747456 + 29 0.132568044951509 0.427051991614279 0.076041391966368 + 29 0.781850665067470 0.104247823971317 -0.502586083395859 + 29 0.528204556091719 0.573907008814899 -0.211003935561837 + 29 0.197631009844293 -0.036201438570312 0.688885051712350 + 29 -0.459658009189621 -0.351428305208807 0.691923161877408 + 29 0.357396453522066 0.122130742632992 -0.089107559866821 + 29 0.378108229828872 0.526540361897592 -0.172499612406495 + 29 -0.260279349210759 -0.439804708171186 -1.067537268565352 + 29 -0.349863745214641 -0.146357328935195 0.089026014636745 + 29 0.056307055903112 0.171812138780776 -0.024587660343491 + 29 -0.243369193625970 -0.040145405400683 -0.226430940795086 + 29 -0.380553386194750 0.630238398897199 0.224444921871564 + 29 -0.320607245791076 -0.385858655505900 -0.560139078140699 + 29 0.358875974212393 -0.268413205207224 0.489180397936641 + 29 -0.307482872189744 0.508190958559594 -0.160796465794195 + 29 -0.798605757813487 -0.268624494923208 0.045065488961902 + 29 0.330144919191192 0.314989848397438 -0.096131924989352 + 29 -0.321807169591029 -0.967331317418553 -0.745761698784543 + Velocity (bohr/fs) + 29 0.002839969768011 -0.001359271708962 -0.003895494866363 + 29 0.004568460057481 -0.011973679779462 0.002498520649531 + 29 0.002157344140706 0.004274727765504 0.003779897266818 + 29 -0.006682430616028 -0.000691680589939 -0.002605637978358 + 29 0.000363427113423 0.001463432286540 0.000726792430265 + 29 0.002515695557738 -0.002157941579687 0.004901871043797 + 29 0.001173519512295 0.003053157006897 0.008209848425227 + 29 -0.007213027497475 -0.003992855805233 0.003816762602384 + 29 -0.002217161997115 0.005912190833290 0.000429119429716 + 29 0.004995048644531 0.000487991058927 -0.002462677446230 + 29 -0.003249124792719 -0.000288226398620 -0.000919188698640 + 29 0.000575586963174 -0.001979033876520 0.003340939596682 + 29 -0.002464161422305 -0.001115080942593 -0.000185800412797 + 29 0.006373222911651 0.001663151540688 -0.000332889655268 + 29 -0.006621456532311 -0.008219903588134 0.004487920633102 + 29 0.005690921007533 0.003799296680348 0.003589637156393 + 29 0.000296646111719 -0.003264265423182 0.005909264189582 + 29 0.004073932191024 0.004377589264781 0.001757795492167 + 29 -0.000996237023536 0.000478929691095 -0.000143760101083 + 29 0.006002296182249 -0.002451056369172 -0.000973665417805 + 29 0.001952180203149 0.002979142479425 0.002423211811917 + 29 -0.001598955539885 -0.002010691690253 0.009871787113808 + 29 0.008438043016680 0.001883657895592 0.004648462831387 + 29 0.002866570010152 -0.005623293475615 0.006049403548972 + 29 -0.005036857456991 -0.005578465260436 -0.003596957679026 + 29 -0.003384146785385 0.002812208749039 0.005675820774387 + 29 -0.003926468489238 0.006637135210447 0.006557390817804 + 29 0.004777921010107 -0.000604533288938 -0.004549957355663 + 29 0.000211121384910 -0.006263616933839 0.001135721640756 + 29 -0.000859171384376 0.000679983293145 0.005288315211608 + 29 -0.000865034145191 0.008243209488923 0.004310188342992 + 29 -0.000991301290808 0.004546202464283 -0.002478856127428 + 29 0.000337764951698 0.001459382799796 -0.001072773631480 + 29 -0.001002535901443 0.008670182286705 -0.000366222167182 + 29 -0.002728753946552 -0.001796238492179 0.008026591725273 + 29 -0.000698581453763 -0.004516033700244 -0.000873497370588 + 29 0.000783932949609 -0.006116272808039 0.005243473445094 + 29 0.007172042652034 0.008387226100302 0.000261319024112 + 29 -0.003093924107138 -0.000547158437307 -0.001128708864040 + 29 -0.005745005043051 0.003374772834995 0.006386574589414 + 29 -0.006416768197366 -0.004903719214328 -0.001323562190423 + 29 0.000174117840954 0.000257385370398 -0.001060958925378 + 29 0.001448862201329 -0.000458411099854 0.000872073553736 + 29 0.002818511549259 -0.002022094097637 -0.005808720701893 + 29 -0.004865990122900 0.002800889625464 0.006478058029178 + 29 0.003011531063536 -0.007636358837559 0.003364557072900 + 29 0.006272395028857 0.001447464250821 0.000027074629598 + 29 -0.003430217976296 0.001667692850140 0.003021070042479 + 29 0.003367388084018 -0.002656763778026 0.003067310277809 + 29 0.000103348621104 0.002805519885601 -0.007941723312001 + 29 0.004776673074614 0.000109396191979 0.006423090784965 + 29 0.009280942433382 0.002058454146791 -0.005519183894793 + 29 -0.004021137384552 -0.002567226058981 0.001959181262683 + 29 0.002212493106264 0.002029269485301 -0.001639066066407 + 29 0.006095017057476 0.006171999031577 0.001576475605247 + 29 -0.001905236918352 -0.006224544635759 -0.006855539845995 + 29 -0.002567354134313 0.008503511870303 0.000425307631763 + 29 -0.004296796001180 -0.001012720238600 0.001882392706911 + 29 0.005998731140205 0.002089492491745 0.001686638217662 + 29 0.006451858217250 -0.005566057905482 0.006620101372032 + 29 0.002493164232274 -0.000757653885966 -0.005820920941794 + 29 -0.004075274002547 0.002282445028360 0.003971380609443 + 29 0.000201833582556 -0.003162343330590 -0.001866953583721 + 29 0.005049935694699 -0.005245431599140 0.009373422060143 + 29 -0.005778383806739 0.000852041018266 0.009707285284424 + 29 -0.003273490083292 0.000206506980955 -0.007262814903274 + 29 0.001826653607796 -0.006263557876842 0.003269041885849 + 29 0.003325692379274 -0.005863742980872 -0.004278170101473 + 29 -0.006103817636280 0.002308795613347 0.004583263482407 + 29 -0.008410642386053 0.004633424340233 0.002656583764844 + 29 0.005126617133532 -0.001982639819589 -0.003762108858022 + 29 -0.000960443378237 -0.009365060511520 -0.006926349790866 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 + 29 0.1662123298E+03 -0.1678554410E+04 0.1899795500E+02 + 29 0.1661963934E+03 -0.1678774287E+04 0.1899742463E+02 + 29 0.1661600043E+03 -0.1678702148E+04 0.1899878368E+02 + 29 0.1661674002E+03 -0.1678414670E+04 0.1900275494E+02 + 29 0.1661968252E+03 -0.1678537443E+04 0.1900181176E+02 + 29 0.1661592133E+03 -0.1678435713E+04 0.1900179254E+02 + 29 0.1662397382E+03 -0.1678262617E+04 0.1900351013E+02 + 29 0.1662082039E+03 -0.1678685481E+04 0.1899582471E+02 + 29 0.1661908829E+03 -0.1678706261E+04 0.1899813671E+02 + 29 0.1662232815E+03 -0.1678672020E+04 0.1899908683E+02 + 29 0.1661609291E+03 -0.1678638718E+04 0.1900134535E+02 + 29 0.1662103024E+03 -0.1678553035E+04 0.1899879273E+02 + 29 0.1661658279E+03 -0.1678503935E+04 0.1900027267E+02 + 29 0.1662062049E+03 -0.1678433048E+04 0.1900221645E+02 + 29 0.1661825779E+03 -0.1678917168E+04 0.1899568443E+02 + 29 0.1661481521E+03 -0.1678587672E+04 0.1900039010E+02 + 29 0.1661894397E+03 -0.1678601575E+04 0.1899984051E+02 + 29 0.1661781566E+03 -0.1678365788E+04 0.1900196141E+02 + 29 0.1661984549E+03 -0.1678666195E+04 0.1899784217E+02 + 29 0.1661640744E+03 -0.1678929986E+04 0.1899613824E+02 + 29 0.1661930967E+03 -0.1678545101E+04 0.1900039696E+02 + 29 0.1661926931E+03 -0.1678907317E+04 0.1899577009E+02 + 29 0.1662406557E+03 -0.1678290594E+04 0.1900196740E+02 + 29 0.1661741386E+03 -0.1678573502E+04 0.1899895365E+02 + 29 0.1662149455E+03 -0.1678714592E+04 0.1899636641E+02 + 29 0.1662026529E+03 -0.1678337152E+04 0.1900295028E+02 + 29 0.1661664086E+03 -0.1678551366E+04 0.1899825702E+02 + 29 0.1662298763E+03 -0.1678533021E+04 0.1899920983E+02 + 29 0.1662256785E+03 -0.1678193043E+04 0.1900507913E+02 + 29 0.1662364945E+03 -0.1678313397E+04 0.1899997467E+02 + 29 0.1661958928E+03 -0.1678435587E+04 0.1900013311E+02 + 29 0.1662538062E+03 -0.1678046855E+04 0.1900287272E+02 + 29 0.1661749224E+03 -0.1678436483E+04 0.1900182784E+02 + 29 0.1662067963E+03 -0.1678249301E+04 0.1900424082E+02 + 29 0.1661526321E+03 -0.1678642149E+04 0.1899654859E+02 + 29 0.1661373851E+03 -0.1678785382E+04 0.1899690698E+02 + 29 0.1662204875E+03 -0.1678647076E+04 0.1899892159E+02 + 29 0.1661701880E+03 -0.1678788774E+04 0.1899831679E+02 + 29 0.1661637878E+03 -0.1678686637E+04 0.1899559467E+02 + 29 0.1662757932E+03 -0.1678378355E+04 0.1900187465E+02 + 29 0.1662004773E+03 -0.1678302894E+04 0.1900306543E+02 + 29 0.1661604683E+03 -0.1678705209E+04 0.1899713307E+02 + 29 0.1662115497E+03 -0.1678460234E+04 0.1899979797E+02 + 29 0.1661818310E+03 -0.1678510616E+04 0.1900061995E+02 + 29 0.1662027933E+03 -0.1678700003E+04 0.1899877439E+02 + 29 0.1662032645E+03 -0.1678489484E+04 0.1899915231E+02 + 29 0.1662329092E+03 -0.1678272980E+04 0.1900224759E+02 + 29 0.1661471509E+03 -0.1678766163E+04 0.1899619201E+02 + 29 0.1661613198E+03 -0.1678316424E+04 0.1900348392E+02 + 29 0.1662259015E+03 -0.1678285134E+04 0.1899957355E+02 + 29 0.1662423300E+03 -0.1678407365E+04 0.1900010865E+02 + 29 0.1662021627E+03 -0.1678329503E+04 0.1900172988E+02 + 29 0.1662117703E+03 -0.1678439907E+04 0.1899847920E+02 + 29 0.1663045790E+03 -0.1678026485E+04 0.1900202606E+02 + 29 0.1662228853E+03 -0.1678254598E+04 0.1900117461E+02 + 29 0.1662167489E+03 -0.1678180239E+04 0.1900187830E+02 + 29 0.1661753983E+03 -0.1678411008E+04 0.1900058282E+02 + 29 0.1662148848E+03 -0.1678303310E+04 0.1900080024E+02 + 29 0.1662868328E+03 -0.1678303661E+04 0.1899992553E+02 + 29 0.1662145078E+03 -0.1678138833E+04 0.1900297234E+02 + 29 0.1662182916E+03 -0.1678390290E+04 0.1899943661E+02 + 29 0.1662208121E+03 -0.1678556738E+04 0.1899692063E+02 + 29 0.1661913932E+03 -0.1678193086E+04 0.1900386567E+02 + 29 0.1661530970E+03 -0.1678713705E+04 0.1899662020E+02 + 29 0.1662075249E+03 -0.1678281714E+04 0.1899973311E+02 + 29 0.1661610680E+03 -0.1678745157E+04 0.1899691045E+02 + 29 0.1662159595E+03 -0.1678096830E+04 0.1900461782E+02 + 29 0.1662027404E+03 -0.1678317189E+04 0.1900019753E+02 + 29 0.1662656244E+03 -0.1677968765E+04 0.1900243652E+02 + 29 0.1661884097E+03 -0.1678267623E+04 0.1900281331E+02 + 29 0.1661931934E+03 -0.1678681907E+04 0.1899827247E+02 + 29 0.1662364254E+03 -0.1678354908E+04 0.1900068703E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8900000000E+02, Etot,Ep,Ek (eV) = -0.3576763166E+06 -0.3576794098E+06 0.3093211256E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8900000000E+02 0.33236E+03 0.30000E+03 0.32733E+03 0.10000E+03 0.29132E+05 + TOTAL MOMENTUM + 0.13951E+01 -0.12780E+01 0.58094E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1000235205E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726798E+03 -0.129269E+00 -0.142432E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.129283E+00 0.726668E+03 -0.249702E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.142205E-01 -0.249707E+00 0.727828E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630353609E-02 0.8236029180E-06 0.9066963663E-07 + 0.8236029180E-06 -0.4629526777E-02 0.1590841200E-05 + 0.9066963663E-07 0.1590841200E-05 -0.4636915171E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002045330456516 0.997375353885235 0.990403313355745 1 1 1 + 29 0.160328682693695 0.158273682092971 0.988587237631370 1 1 1 + 29 0.161226000581618 0.990973052159304 0.247381063698535 1 1 1 + 29 0.000045879592836 0.167618065862523 0.257585016266292 1 1 1 + 29 0.978081930387229 0.000574470023665 0.481581608461639 1 1 1 + 29 0.167698019996015 0.152212062465809 0.511508326826390 1 1 1 + 29 0.176344093253725 0.994618324115426 0.751547299074461 1 1 1 + 29 0.994088645194799 0.155486419869169 0.739114926950691 1 1 1 + 29 0.992634608290356 0.321935070783097 0.019401725532585 1 1 1 + 29 0.156026550617224 0.484556659739928 0.017129984594336 1 1 1 + 29 0.164741131218764 0.335708306461196 0.284727299494435 1 1 1 + 29 0.006571590064617 0.508951065258215 0.269954878340086 1 1 1 + 29 0.997175704953145 0.331571591644933 0.502346249890057 1 1 1 + 29 0.169826893750866 0.502837373295735 0.530158939880485 1 1 1 + 29 0.181726063575866 0.322486351057534 0.745536705717482 1 1 1 + 29 0.996856292308613 0.493507732438385 0.770131040169222 1 1 1 + 29 0.993736997272969 0.676112803269570 0.005451103275181 1 1 1 + 29 0.167490877608756 0.833066701477589 0.998097404223240 1 1 1 + 29 0.173907796470407 0.668781580738220 0.277139482488183 1 1 1 + 29 0.004944994668441 0.821114693376292 0.263888597800854 1 1 1 + 29 0.000072348299659 0.662450256512181 0.526528579015837 1 1 1 + 29 0.180001654454317 0.826895303472376 0.522932354535567 1 1 1 + 29 0.164681525187146 0.654169400693570 0.778178216700928 1 1 1 + 29 0.003080326096047 0.844739511255278 0.736332545280713 1 1 1 + 29 0.329395597766667 0.006104051683068 0.011775276357433 1 1 1 + 29 0.502542900678309 0.162486401749082 0.979457712565025 1 1 1 + 29 0.501375732819535 0.009037641836356 0.250822681148162 1 1 1 + 29 0.330967860192569 0.162743188767525 0.265623500606914 1 1 1 + 29 0.345832958554126 0.003841563384527 0.495204702223283 1 1 1 + 29 0.510159192306355 0.177052678698714 0.503598436855135 1 1 1 + 29 0.513875610164922 0.004851306087984 0.726343578879907 1 1 1 + 29 0.343072344027185 0.162475701174088 0.738050164610576 1 1 1 + 29 0.328345451539139 0.317254182628324 0.017762951342182 1 1 1 + 29 0.499869252082135 0.503549646712952 0.015729696024396 1 1 1 + 29 0.502583637396643 0.325575093169473 0.236405230412344 1 1 1 + 29 0.330528248810505 0.498228949106043 0.256210343500534 1 1 1 + 29 0.348741122551187 0.329258586601672 0.509133559081874 1 1 1 + 29 0.502085875585382 0.501016285249432 0.506747438682867 1 1 1 + 29 0.498834708420716 0.336336950832446 0.774958514744817 1 1 1 + 29 0.327321910654512 0.498225876762996 0.808040503867654 1 1 1 + 29 0.330874392917358 0.671190895622809 0.028549567920814 1 1 1 + 29 0.507708561492052 0.829310579055864 0.015250035009291 1 1 1 + 29 0.499834629792816 0.666708583284465 0.277065964514277 1 1 1 + 29 0.336589994067235 0.841264957396195 0.253682050764786 1 1 1 + 29 0.332838588655627 0.656716860031403 0.544935463344074 1 1 1 + 29 0.505071718853307 0.826628770773228 0.506646807820310 1 1 1 + 29 0.503162227304878 0.662160842854382 0.775145631075001 1 1 1 + 29 0.345214768838562 0.835925896998293 0.773719177336259 1 1 1 + 29 0.665691135415207 0.999567789828401 0.984716522768522 1 1 1 + 29 0.838831531858600 0.159302709038504 0.986992719748658 1 1 1 + 29 0.823116331731948 0.009229951476230 0.244166054300178 1 1 1 + 29 0.662494363815004 0.166500540103236 0.229891558127919 1 1 1 + 29 0.673319727935436 0.005675557843705 0.492216252542660 1 1 1 + 29 0.826250531921621 0.179644499895458 0.500487757209254 1 1 1 + 29 0.829552575474365 0.000063404690122 0.743656938200574 1 1 1 + 29 0.677618115949537 0.174522387317819 0.741768832871855 1 1 1 + 29 0.678084132903476 0.343592771846464 0.995585790707882 1 1 1 + 29 0.843507473784880 0.498482940032217 0.026638961544565 1 1 1 + 29 0.824520774599892 0.324647957729838 0.259708025902531 1 1 1 + 29 0.667568780189463 0.501583430276980 0.248736426645258 1 1 1 + 29 0.666228767697400 0.346987620018766 0.503382725070430 1 1 1 + 29 0.831727994892867 0.497073192897444 0.481135277918003 1 1 1 + 29 0.834211396513170 0.336808589989004 0.754361748708797 1 1 1 + 29 0.674573636022650 0.506429963136691 0.756447684311617 1 1 1 + 29 0.668151270108321 0.665835646261469 0.005238803754912 1 1 1 + 29 0.826361503863515 0.844553785051283 0.005246323743087 1 1 1 + 29 0.829606094844131 0.666145987001071 0.244153855687996 1 1 1 + 29 0.669286194962869 0.831379313569099 0.261187202361013 1 1 1 + 29 0.665689879363366 0.664053239470911 0.501749983804418 1 1 1 + 29 0.823548402311344 0.826415943546067 0.501415022984657 1 1 1 + 29 0.839497991877509 0.671661966713293 0.758459119720025 1 1 1 + 29 0.662406075034517 0.818875073706147 0.741370492949331 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002045330456515 -0.002624646114765 -0.009596686644255 1 1 1 + 29 0.160328682693694 0.158273682092972 -0.011412762368630 1 1 1 + 29 0.161226000581618 -0.009026947840697 0.247381063698535 1 1 1 + 29 0.000045879592835 0.167618065862523 0.257585016266293 1 1 1 + 29 -0.021918069612772 0.000574470023664 0.481581608461638 1 1 1 + 29 0.167698019996015 0.152212062465809 0.511508326826390 1 1 1 + 29 0.176344093253725 -0.005381675884573 0.751547299074461 1 1 1 + 29 -0.005911354805200 0.155486419869168 0.739114926950692 1 1 1 + 29 -0.007365391709644 0.321935070783096 0.019401725532586 1 1 1 + 29 0.156026550617225 0.484556659739928 0.017129984594336 1 1 1 + 29 0.164741131218764 0.335708306461196 0.284727299494435 1 1 1 + 29 0.006571590064617 0.508951065258216 0.269954878340086 1 1 1 + 29 -0.002824295046856 0.331571591644934 0.502346249890057 1 1 1 + 29 0.169826893750866 0.502837373295735 0.530158939880486 1 1 1 + 29 0.181726063575866 0.322486351057535 0.745536705717482 1 1 1 + 29 -0.003143707691388 0.493507732438385 0.770131040169223 1 1 1 + 29 -0.006263002727030 0.676112803269570 0.005451103275181 1 1 1 + 29 0.167490877608757 0.833066701477590 -0.001902595776761 1 1 1 + 29 0.173907796470406 0.668781580738220 0.277139482488183 1 1 1 + 29 0.004944994668440 0.821114693376292 0.263888597800853 1 1 1 + 29 0.000072348299660 0.662450256512182 0.526528579015837 1 1 1 + 29 0.180001654454318 0.826895303472377 0.522932354535566 1 1 1 + 29 0.164681525187145 0.654169400693570 0.778178216700928 1 1 1 + 29 0.003080326096046 0.844739511255278 0.736332545280713 1 1 1 + 29 0.329395597766667 0.006104051683068 0.011775276357434 1 1 1 + 29 0.502542900678309 0.162486401749082 -0.020542287434974 1 1 1 + 29 0.501375732819536 0.009037641836355 0.250822681148162 1 1 1 + 29 0.330967860192568 0.162743188767524 0.265623500606914 1 1 1 + 29 0.345832958554126 0.003841563384528 0.495204702223283 1 1 1 + 29 0.510159192306354 0.177052678698713 0.503598436855136 1 1 1 + 29 0.513875610164922 0.004851306087984 0.726343578879907 1 1 1 + 29 0.343072344027185 0.162475701174089 0.738050164610578 1 1 1 + 29 0.328345451539138 0.317254182628324 0.017762951342181 1 1 1 + 29 0.499869252082136 0.503549646712953 0.015729696024397 1 1 1 + 29 0.502583637396644 0.325575093169473 0.236405230412345 1 1 1 + 29 0.330528248810505 0.498228949106043 0.256210343500533 1 1 1 + 29 0.348741122551187 0.329258586601671 0.509133559081874 1 1 1 + 29 0.502085875585383 0.501016285249432 0.506747438682867 1 1 1 + 29 0.498834708420716 0.336336950832446 0.774958514744817 1 1 1 + 29 0.327321910654512 0.498225876762995 0.808040503867654 1 1 1 + 29 0.330874392917358 0.671190895622810 0.028549567920814 1 1 1 + 29 0.507708561492052 0.829310579055863 0.015250035009291 1 1 1 + 29 0.499834629792816 0.666708583284465 0.277065964514277 1 1 1 + 29 0.336589994067234 0.841264957396195 0.253682050764786 1 1 1 + 29 0.332838588655627 0.656716860031402 0.544935463344074 1 1 1 + 29 0.505071718853307 0.826628770773228 0.506646807820310 1 1 1 + 29 0.503162227304877 0.662160842854383 0.775145631075000 1 1 1 + 29 0.345214768838561 0.835925896998293 0.773719177336258 1 1 1 + 29 0.665691135415206 -0.000432210171599 -0.015283477231478 1 1 1 + 29 0.838831531858600 0.159302709038503 -0.013007280251343 1 1 1 + 29 0.823116331731949 0.009229951476230 0.244166054300179 1 1 1 + 29 0.662494363815003 0.166500540103236 0.229891558127919 1 1 1 + 29 0.673319727935437 0.005675557843705 0.492216252542661 1 1 1 + 29 0.826250531921621 0.179644499895457 0.500487757209255 1 1 1 + 29 0.829552575474365 0.000063404690123 0.743656938200574 1 1 1 + 29 0.677618115949538 0.174522387317821 0.741768832871853 1 1 1 + 29 0.678084132903477 0.343592771846464 -0.004414209292118 1 1 1 + 29 0.843507473784881 0.498482940032216 0.026638961544565 1 1 1 + 29 0.824520774599893 0.324647957729838 0.259708025902530 1 1 1 + 29 0.667568780189463 0.501583430276980 0.248736426645259 1 1 1 + 29 0.666228767697400 0.346987620018766 0.503382725070430 1 1 1 + 29 0.831727994892868 0.497073192897444 0.481135277918004 1 1 1 + 29 0.834211396513169 0.336808589989005 0.754361748708799 1 1 1 + 29 0.674573636022650 0.506429963136691 0.756447684311617 1 1 1 + 29 0.668151270108320 0.665835646261470 0.005238803754913 1 1 1 + 29 0.826361503863515 0.844553785051281 0.005246323743087 1 1 1 + 29 0.829606094844131 0.666145987001071 0.244153855687996 1 1 1 + 29 0.669286194962867 0.831379313569100 0.261187202361013 1 1 1 + 29 0.665689879363366 0.664053239470911 0.501749983804418 1 1 1 + 29 0.823548402311343 0.826415943546067 0.501415022984656 1 1 1 + 29 0.839497991877508 0.671661966713292 0.758459119720025 1 1 1 + 29 0.662406075034517 0.818875073706146 0.741370492949330 1 1 1 + Force (-force, eV/Angstrom) + 29 0.277175858872919 0.189237112883098 -0.599300778419045 + 29 -0.135662418557584 -0.478464251601659 -0.499608738264504 + 29 0.049860076221659 -0.417748079819642 -0.579500586765933 + 29 -0.108597450122609 0.373681790525443 0.127462762690620 + 29 -0.901566197350621 0.205834763154112 -0.332546816962654 + 29 0.313877952928338 -0.302425376568844 0.507983841052269 + 29 0.114351869871436 -0.190345794113089 0.140052668333392 + 29 -0.484770557602973 -0.590579762647051 -0.035520182828675 + 29 -0.503115883186808 -0.422514126292115 0.477365452660620 + 29 -0.116829862842040 -0.257078892577755 -0.165370460012638 + 29 -0.376085330379559 0.374443481542185 0.538407363041422 + 29 -0.012614846351607 0.230033695081484 0.187571079423121 + 29 -0.234908994290128 -0.207802526077515 -0.519742254485373 + 29 -0.001982483030272 0.557384507095520 0.382127777735315 + 29 0.927645964634849 -0.242728889245319 -0.231785698064312 + 29 -0.102502073095835 0.023346761435133 0.330324499600363 + 29 -0.442126681167859 0.263833368943799 0.040560714715814 + 29 0.143087145591524 0.139341530302013 -0.299392550019938 + 29 0.056918407518627 0.135564801378454 0.268415724930111 + 29 0.342868967414068 -0.469453789888344 -0.092879064760372 + 29 -0.168572257537123 -0.182552632741625 0.446424765512497 + 29 0.161168769289711 -0.270476413369833 0.331926550144954 + 29 0.142177179545217 -0.780591067375523 -0.003384093319375 + 29 0.299213765743340 0.520710503878222 -0.389045629309688 + 29 -0.532861589462236 0.151071825187116 0.317318988678933 + 29 -0.097835528181955 0.088831679955677 -0.641312679507270 + 29 -0.366706409989548 0.541846802787554 0.194012588691438 + 29 0.172232776454063 -0.309543479950976 0.338596630160970 + 29 0.483818860573846 0.684458375831076 -0.411491107383046 + 29 -0.214878606021166 0.223963186540769 0.311451263402844 + 29 0.322848794949694 0.452227305658220 -0.717713559451588 + 29 0.314191316770571 0.181836528595200 -0.676147404813179 + 29 0.176725660706284 -0.271287981694491 0.120448053338794 + 29 -0.223567897956729 0.147605621691932 -0.252720885099389 + 29 -0.040420171770478 -0.446335962153639 -0.349072353586564 + 29 -0.149911934060746 0.215557583621340 -0.348095288395187 + 29 0.581275696006200 -0.672937571272707 0.339322276666133 + 29 0.223033028185205 0.228259222422910 -0.278436617250353 + 29 -0.247735069079399 -0.392932803683431 0.622356818923866 + 29 -0.391329998360009 0.158703019469862 1.187978309318865 + 29 -0.255921390277336 0.104651561863062 0.387729089476930 + 29 0.196778884975763 -0.397542570789352 0.014736217474936 + 29 0.434118910063577 0.087722498579268 0.878453817496307 + 29 -0.057118325802700 0.346548828860046 -0.285720075471249 + 29 -0.395363191951385 -0.251648964751604 0.669985785421479 + 29 0.668149639072346 -0.452979859180482 0.047066535222690 + 29 0.451149763628171 0.124882938464778 0.546796099514317 + 29 0.004527336182630 0.040685173875186 0.426954611093290 + 29 0.234330120342010 0.038006344735437 -0.252750437950656 + 29 0.444285324946818 -0.376257094230709 -0.527660824006198 + 29 -0.494160168986354 0.360744661979885 0.168925678048828 + 29 -0.208876834395226 -0.208620061677731 -0.270329250267514 + 29 0.319428163735472 0.184033501968422 -0.070937660089724 + 29 -0.207157639456777 0.771429224996789 0.154045336590896 + 29 0.159898591862054 0.465110480981782 0.090504565019451 + 29 0.776091883821611 0.072286222782369 -0.534862969624993 + 29 0.527830634276038 0.611581595715957 -0.216182996106891 + 29 0.177557741004099 -0.046712177272024 0.700126705897746 + 29 -0.448979723184449 -0.355990709183895 0.702396096488540 + 29 0.397567152962397 0.095331388157319 -0.067075768356901 + 29 0.390542198604911 0.533363360393518 -0.202858089931168 + 29 -0.287424622245264 -0.439335609539244 -1.080088028846617 + 29 -0.350118886749240 -0.161253008027168 0.082009908232269 + 29 0.068209256886508 0.140640107943501 0.006178365653690 + 29 -0.274957514396765 -0.031813789686940 -0.199560311499353 + 29 -0.394504823067900 0.640468721865650 0.207482231345922 + 29 -0.320285681740290 -0.416777221473176 -0.566541003719937 + 29 0.366470062636652 -0.295137672619492 0.472752158071375 + 29 -0.345813079344564 0.541485888613839 -0.143137176085236 + 29 -0.843210279311541 -0.257428746672321 0.061037543135193 + 29 0.355994169797707 0.318224709816476 -0.119389609580462 + 29 -0.329023318940211 -1.008329291649324 -0.797784319666103 + Velocity (bohr/fs) + 29 0.002499946661389 -0.001282839075600 -0.003368907744176 + 29 0.004179300694267 -0.010724654934205 0.002398972242539 + 29 0.001941621685307 0.003989247003791 0.003582667169930 + 29 -0.006027912083514 -0.000729178153015 -0.002395456222574 + 29 0.000574034480005 0.001272193731469 0.000748078810741 + 29 0.002195099613918 -0.001872809295352 0.004305349012335 + 29 0.001033208070594 0.002820434672612 0.007406124573420 + 29 -0.006408416513403 -0.003459121785296 0.003470105199310 + 29 -0.001874029187736 0.005474904814372 0.000258311534699 + 29 0.004560941187270 0.000512992088210 -0.002189966635443 + 29 -0.002841736101858 -0.000362036360129 -0.000981180159049 + 29 0.000525061885622 -0.001856406646229 0.002975902134228 + 29 -0.002170513371360 -0.000953930699879 -0.000027768869853 + 29 0.005777012496935 0.001356370362621 -0.000408132726408 + 29 -0.006252865929230 -0.007384265452270 0.004130243325198 + 29 0.005185548146767 0.003437395640358 0.003162811236171 + 29 0.000388730484357 -0.003030259103429 0.005344688894813 + 29 0.003654808531518 0.003930981562441 0.001672843928155 + 29 -0.000919658499094 0.000397098357355 -0.000205171668936 + 29 0.005346738371484 -0.002094326106385 -0.000858634664189 + 29 0.001813941433595 0.002750631310293 0.002074651904622 + 29 -0.001493399774787 -0.001748507051623 0.008856705167123 + 29 0.007611693005148 0.001918808412374 0.004212598305244 + 29 0.002517294472375 -0.005239412681105 0.005588518017843 + 29 -0.004423670548659 -0.005098097590227 -0.003348747079912 + 29 -0.003040309071047 0.002524875512481 0.005318794298035 + 29 -0.003460211720387 0.005867527608245 0.005891006829672 + 29 0.004285160422775 -0.000462822724201 -0.004217686864188 + 29 0.000059236983533 -0.005863869363180 0.001141092913034 + 29 -0.000721100987069 0.000555569300558 0.004709513807724 + 29 -0.000871510580323 0.007350095395813 0.004102132367249 + 29 -0.000984856270799 0.004072667832049 -0.002063891965682 + 29 0.000258481983198 0.001397628993711 -0.001005643214953 + 29 -0.000848185491327 0.007820154167864 -0.000265320006994 + 29 -0.002462765015513 -0.001507277882663 0.007370561129374 + 29 -0.000592881868950 -0.004151379423893 -0.000697899346929 + 29 0.000553204492977 -0.005362318298027 0.004660289597382 + 29 0.006441090000666 0.007541216874597 0.000311437925543 + 29 -0.002737382306867 -0.000390138143563 -0.001194841099446 + 29 -0.005101853797315 0.003018703921240 0.005464920672643 + 29 -0.005746965928864 -0.004473765569085 -0.001307897901221 + 29 0.000104227255904 0.000341134245039 -0.000965609705185 + 29 0.001195533239941 -0.000438823110811 0.000551676585205 + 29 0.002570119454022 -0.001927112734090 -0.005188278466544 + 29 -0.004304936807727 0.002607542744565 0.005687524280501 + 29 0.002549829091045 -0.006799374985262 0.003035890596104 + 29 0.005563526254289 0.001278627515055 -0.000125006179140 + 29 -0.003112568420086 0.001501517114296 0.002621749287368 + 29 0.002988337718357 -0.002419389490892 0.002848520373267 + 29 -0.000026728162540 0.002645635875113 -0.007056126619368 + 29 0.004465315921424 0.000002286391706 0.005777317897951 + 29 0.008469076701542 0.001922035974167 -0.004928923888302 + 29 -0.003731654762767 -0.002376708265273 0.001796312493084 + 29 0.002063060415365 0.001629777620264 -0.001527588204568 + 29 0.005481786128870 0.005469539104881 0.001405435959641 + 29 -0.001939043976697 -0.005663251891700 -0.006068928684061 + 29 -0.002470268691642 0.007541666858378 0.000443710589709 + 29 -0.003943970488010 -0.000906136629020 0.001515449007779 + 29 0.005558767655589 0.001989688848917 0.001337379902299 + 29 0.005741834546841 -0.005072292421946 0.006018823616592 + 29 0.002153590586508 -0.000831302425471 -0.005222136540819 + 29 -0.003617107680499 0.002187971155977 0.003891483444934 + 29 0.000278550477630 -0.002822864465482 -0.001714747281753 + 29 0.004557957968274 -0.004794808293124 0.008494354188171 + 29 -0.005164053768952 0.000781743310506 0.008852540520524 + 29 -0.002859649539202 0.000013357184555 -0.006638787872178 + 29 0.001742475106448 -0.005564726524087 0.003115620003157 + 29 0.002913738637247 -0.005235201860587 -0.004007314342843 + 29 -0.005440427432340 0.001948140979049 0.004193753464960 + 29 -0.007395144090714 0.004269564182998 0.002392221874591 + 29 0.004550643916268 -0.001882740810463 -0.003378811245671 + 29 -0.000781132492750 -0.008214155436475 -0.006063886693538 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1662145165E+03 -0.1678543178E+04 0.1899793035E+02 + 29 0.1661990765E+03 -0.1678783814E+04 0.1899749703E+02 + 29 0.1661589703E+03 -0.1678707867E+04 0.1899878074E+02 + 29 0.1661664189E+03 -0.1678406586E+04 0.1900270554E+02 + 29 0.1661963913E+03 -0.1678529900E+04 0.1900181270E+02 + 29 0.1661573198E+03 -0.1678450507E+04 0.1900179674E+02 + 29 0.1662443471E+03 -0.1678234776E+04 0.1900349520E+02 + 29 0.1662120497E+03 -0.1678671430E+04 0.1899598807E+02 + 29 0.1661887268E+03 -0.1678712784E+04 0.1899814476E+02 + 29 0.1662264340E+03 -0.1678653424E+04 0.1899930307E+02 + 29 0.1661595807E+03 -0.1678651118E+04 0.1900132068E+02 + 29 0.1662082051E+03 -0.1678556443E+04 0.1899872198E+02 + 29 0.1661661182E+03 -0.1678509826E+04 0.1900029371E+02 + 29 0.1662043428E+03 -0.1678449021E+04 0.1900218557E+02 + 29 0.1661796717E+03 -0.1678916445E+04 0.1899561012E+02 + 29 0.1661459922E+03 -0.1678595272E+04 0.1900033032E+02 + 29 0.1661876886E+03 -0.1678602840E+04 0.1899980156E+02 + 29 0.1661806226E+03 -0.1678342648E+04 0.1900188129E+02 + 29 0.1661983923E+03 -0.1678654786E+04 0.1899780879E+02 + 29 0.1661636793E+03 -0.1678937773E+04 0.1899616210E+02 + 29 0.1661934986E+03 -0.1678546561E+04 0.1900045064E+02 + 29 0.1661925729E+03 -0.1678917741E+04 0.1899587139E+02 + 29 0.1662439786E+03 -0.1678260828E+04 0.1900199732E+02 + 29 0.1661736255E+03 -0.1678580001E+04 0.1899899112E+02 + 29 0.1662187801E+03 -0.1678689172E+04 0.1899647898E+02 + 29 0.1662004907E+03 -0.1678357383E+04 0.1900297663E+02 + 29 0.1661665826E+03 -0.1678565813E+04 0.1899824577E+02 + 29 0.1662284217E+03 -0.1678523250E+04 0.1899921224E+02 + 29 0.1662222506E+03 -0.1678200781E+04 0.1900496595E+02 + 29 0.1662411015E+03 -0.1678290186E+04 0.1900008685E+02 + 29 0.1661949453E+03 -0.1678449224E+04 0.1900014006E+02 + 29 0.1662588829E+03 -0.1678042301E+04 0.1900303040E+02 + 29 0.1661757244E+03 -0.1678440778E+04 0.1900190658E+02 + 29 0.1662043587E+03 -0.1678246521E+04 0.1900412047E+02 + 29 0.1661504571E+03 -0.1678644846E+04 0.1899654485E+02 + 29 0.1661363703E+03 -0.1678798456E+04 0.1899699525E+02 + 29 0.1662208269E+03 -0.1678644279E+04 0.1899897432E+02 + 29 0.1661679681E+03 -0.1678770650E+04 0.1899801947E+02 + 29 0.1661622677E+03 -0.1678680377E+04 0.1899545716E+02 + 29 0.1662813542E+03 -0.1678359448E+04 0.1900191075E+02 + 29 0.1662020083E+03 -0.1678276912E+04 0.1900300512E+02 + 29 0.1661599017E+03 -0.1678712183E+04 0.1899709484E+02 + 29 0.1662129247E+03 -0.1678457450E+04 0.1899985947E+02 + 29 0.1661802109E+03 -0.1678531994E+04 0.1900066686E+02 + 29 0.1662043680E+03 -0.1678699480E+04 0.1899880982E+02 + 29 0.1662049851E+03 -0.1678498092E+04 0.1899914064E+02 + 29 0.1662352997E+03 -0.1678266220E+04 0.1900226218E+02 + 29 0.1661472891E+03 -0.1678746308E+04 0.1899620106E+02 + 29 0.1661593942E+03 -0.1678324528E+04 0.1900348285E+02 + 29 0.1662277794E+03 -0.1678292080E+04 0.1899968004E+02 + 29 0.1662399769E+03 -0.1678392824E+04 0.1900000406E+02 + 29 0.1661986358E+03 -0.1678328798E+04 0.1900157624E+02 + 29 0.1662098691E+03 -0.1678456745E+04 0.1899849627E+02 + 29 0.1663085030E+03 -0.1678027021E+04 0.1900211990E+02 + 29 0.1662272849E+03 -0.1678244884E+04 0.1900122154E+02 + 29 0.1662170666E+03 -0.1678196460E+04 0.1900192018E+02 + 29 0.1661757811E+03 -0.1678401291E+04 0.1900052101E+02 + 29 0.1662176425E+03 -0.1678297383E+04 0.1900087639E+02 + 29 0.1662898257E+03 -0.1678270533E+04 0.1899986299E+02 + 29 0.1662176951E+03 -0.1678108396E+04 0.1900286738E+02 + 29 0.1662193161E+03 -0.1678386872E+04 0.1899943441E+02 + 29 0.1662219207E+03 -0.1678553554E+04 0.1899695041E+02 + 29 0.1661898619E+03 -0.1678184206E+04 0.1900371122E+02 + 29 0.1661518756E+03 -0.1678698198E+04 0.1899655854E+02 + 29 0.1662081772E+03 -0.1678290009E+04 0.1899976597E+02 + 29 0.1661592882E+03 -0.1678734230E+04 0.1899677620E+02 + 29 0.1662158931E+03 -0.1678104134E+04 0.1900457587E+02 + 29 0.1662030673E+03 -0.1678330031E+04 0.1900030834E+02 + 29 0.1662728659E+03 -0.1677957022E+04 0.1900263936E+02 + 29 0.1661883553E+03 -0.1678262234E+04 0.1900265594E+02 + 29 0.1661921260E+03 -0.1678671960E+04 0.1899820737E+02 + 29 0.1662442615E+03 -0.1678341105E+04 0.1900076141E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9000000000E+02, Etot,Ep,Ek (eV) = -0.3576768748E+06 -0.3576793747E+06 0.2499879121E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9000000000E+02 0.26861E+03 0.30000E+03 0.32668E+03 0.10000E+03 0.29401E+05 + TOTAL MOMENTUM + 0.12620E+01 -0.11557E+01 0.52549E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9873266715E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726812E+03 -0.827399E-01 0.134566E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.827060E-01 0.726699E+03 -0.255260E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.132938E-02 -0.255217E+00 0.727815E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630439364E-02 0.5270193979E-06 -0.8521222278E-08 + 0.5270193979E-06 -0.4629721258E-02 0.1626095598E-05 + -0.8521222278E-08 0.1626095598E-05 -0.4636830598E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002159076341043 0.997314669220827 0.990175755499245 1 1 1 + 29 0.160523024180211 0.157780751710910 0.988758990129198 1 1 1 + 29 0.161315498985250 0.991160570334067 0.247635815300042 1 1 1 + 29 0.999767702166034 0.167581712443519 0.257417408734305 1 1 1 + 29 0.978114793601924 0.000631901264811 0.481637019321368 1 1 1 + 29 0.167797402872436 0.152127513257706 0.511801841378926 1 1 1 + 29 0.176391104939618 0.994750167409189 0.752059898847536 1 1 1 + 29 0.993795489012717 0.155330479112504 0.739356163372690 1 1 1 + 29 0.992551405087057 0.322191369770099 0.019414651392546 1 1 1 + 29 0.156238420576734 0.484582194501334 0.016979709878072 1 1 1 + 29 0.164612260522647 0.335688936882423 0.284653550920538 1 1 1 + 29 0.006595974995198 0.508863554167342 0.270159473053921 1 1 1 + 29 0.997076907936950 0.331528901496216 0.502349770471000 1 1 1 + 29 0.170094233768872 0.502896243055942 0.530126605360755 1 1 1 + 29 0.181430235189353 0.322146346903322 0.745825820402493 1 1 1 + 29 0.997096965280271 0.493666631742983 0.770347112091832 1 1 1 + 29 0.993758075078800 0.675970736993325 0.005821659264414 1 1 1 + 29 0.167659000740264 0.833247630447713 0.998216656589486 1 1 1 + 29 0.173864842329466 0.668799008768474 0.277122427689038 1 1 1 + 29 0.005190014258585 0.821021060891579 0.263829972535308 1 1 1 + 29 0.000157464848822 0.662578815257108 0.526667903528597 1 1 1 + 29 0.179931422424685 0.826816282977130 0.523543629553699 1 1 1 + 29 0.165032756020891 0.654263646745645 0.778470653587058 1 1 1 + 29 0.003194720731169 0.844493423248819 0.736724528963536 1 1 1 + 29 0.329194620022750 0.005867085996432 0.011539509669392 1 1 1 + 29 0.502402896743162 0.162602617370562 0.979833618724441 1 1 1 + 29 0.501218177167757 0.009305370003794 0.251229549193351 1 1 1 + 29 0.331164948628668 0.162723935188231 0.265327196747466 1 1 1 + 29 0.345832318697269 0.003565434901427 0.495288220166216 1 1 1 + 29 0.510127325596160 0.177076822091578 0.503922065059530 1 1 1 + 29 0.513833025666545 0.005188265047738 0.726635835951329 1 1 1 + 29 0.343024575056541 0.162662889590336 0.737913994960340 1 1 1 + 29 0.328356177580760 0.317320752478393 0.017691885898789 1 1 1 + 29 0.499831565370485 0.503910485968623 0.015713928925082 1 1 1 + 29 0.502469957577083 0.325508464273443 0.236920488799315 1 1 1 + 29 0.330501861330559 0.498035341332762 0.256165550294557 1 1 1 + 29 0.348762659563233 0.329015152631235 0.509453478425813 1 1 1 + 29 0.502382372763968 0.501363653308570 0.506771974589292 1 1 1 + 29 0.498709769674368 0.336321643404731 0.774869055736840 1 1 1 + 29 0.327088561534995 0.498364455588047 0.808407377806446 1 1 1 + 29 0.330610245547341 0.670983144741961 0.028454720925675 1 1 1 + 29 0.507712009397229 0.829329142827447 0.015182856433363 1 1 1 + 29 0.499886918354655 0.666687664114095 0.277095048893006 1 1 1 + 29 0.336709323231976 0.841173360218809 0.253324921221264 1 1 1 + 29 0.332642144352311 0.656839280334151 0.545323218171520 1 1 1 + 29 0.505185040822071 0.826317301174276 0.506857039203063 1 1 1 + 29 0.503416521881477 0.662219137516241 0.775131222613581 1 1 1 + 29 0.345070705839211 0.835995094066147 0.773896680613541 1 1 1 + 29 0.665827780577865 0.999455569117206 0.984916891309749 1 1 1 + 29 0.838827190306396 0.159427762846919 0.986508476738754 1 1 1 + 29 0.823326413555206 0.009227536341184 0.244565294029056 1 1 1 + 29 0.662887722540160 0.166590938491880 0.229552269361383 1 1 1 + 29 0.673144816688481 0.005564291709757 0.492341680293860 1 1 1 + 29 0.826347445872430 0.179714525560251 0.500380110774965 1 1 1 + 29 0.829805122903928 0.000313252534670 0.743753542478518 1 1 1 + 29 0.677522964955493 0.174259820178916 0.741353187928602 1 1 1 + 29 0.677966134839196 0.343937482016089 0.995618855259877 1 1 1 + 29 0.843323729225783 0.498441335789398 0.026736811766468 1 1 1 + 29 0.824781139211408 0.324742516543036 0.259793492349707 1 1 1 + 29 0.667831700268246 0.501348048223999 0.249154903389002 1 1 1 + 29 0.666325694039321 0.346945425011143 0.503022376820781 1 1 1 + 29 0.831562624986165 0.497177509475931 0.481416712087163 1 1 1 + 29 0.834226732872493 0.336679091281935 0.754241866433344 1 1 1 + 29 0.674784074856232 0.506207104793447 0.757037222684287 1 1 1 + 29 0.667914229512182 0.665872043063856 0.005855360860461 1 1 1 + 29 0.826231932956942 0.844549927455287 0.004783342778706 1 1 1 + 29 0.829688964547286 0.665891396682754 0.244376053150039 1 1 1 + 29 0.669418464705761 0.831139121679558 0.260904094458905 1 1 1 + 29 0.665440544968344 0.664139603996925 0.502042577570068 1 1 1 + 29 0.823212091008415 0.826615312816698 0.501580430115689 1 1 1 + 29 0.839706081177234 0.671572620740619 0.758225843916956 1 1 1 + 29 0.662372228079022 0.818502017250199 0.740957953975143 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002159076341043 -0.002685330779172 -0.009824244500754 1 1 1 + 29 0.160523024180211 0.157780751710911 -0.011241009870801 1 1 1 + 29 0.161315498985250 -0.008839429665934 0.247635815300043 1 1 1 + 29 -0.000232297833967 0.167581712443519 0.257417408734305 1 1 1 + 29 -0.021885206398076 0.000631901264811 0.481637019321367 1 1 1 + 29 0.167797402872436 0.152127513257705 0.511801841378925 1 1 1 + 29 0.176391104939618 -0.005249832590810 0.752059898847537 1 1 1 + 29 -0.006204510987283 0.155330479112503 0.739356163372691 1 1 1 + 29 -0.007448594912942 0.322191369770098 0.019414651392546 1 1 1 + 29 0.156238420576735 0.484582194501334 0.016979709878072 1 1 1 + 29 0.164612260522647 0.335688936882423 0.284653550920538 1 1 1 + 29 0.006595974995198 0.508863554167343 0.270159473053921 1 1 1 + 29 -0.002923092063051 0.331528901496217 0.502349770471000 1 1 1 + 29 0.170094233768873 0.502896243055942 0.530126605360757 1 1 1 + 29 0.181430235189353 0.322146346903324 0.745825820402494 1 1 1 + 29 -0.002903034719729 0.493666631742982 0.770347112091832 1 1 1 + 29 -0.006241924921199 0.675970736993324 0.005821659264414 1 1 1 + 29 0.167659000740265 0.833247630447715 -0.001783343410515 1 1 1 + 29 0.173864842329466 0.668799008768474 0.277122427689038 1 1 1 + 29 0.005190014258584 0.821021060891579 0.263829972535308 1 1 1 + 29 0.000157464848823 0.662578815257109 0.526667903528597 1 1 1 + 29 0.179931422424685 0.826816282977130 0.523543629553698 1 1 1 + 29 0.165032756020890 0.654263646745645 0.778470653587058 1 1 1 + 29 0.003194720731167 0.844493423248818 0.736724528963536 1 1 1 + 29 0.329194620022750 0.005867085996431 0.011539509669392 1 1 1 + 29 0.502402896743162 0.162602617370561 -0.020166381275558 1 1 1 + 29 0.501218177167757 0.009305370003793 0.251229549193351 1 1 1 + 29 0.331164948628667 0.162723935188230 0.265327196747466 1 1 1 + 29 0.345832318697269 0.003565434901428 0.495288220166216 1 1 1 + 29 0.510127325596158 0.177076822091577 0.503922065059530 1 1 1 + 29 0.513833025666546 0.005188265047739 0.726635835951328 1 1 1 + 29 0.343024575056540 0.162662889590337 0.737913994960342 1 1 1 + 29 0.328356177580760 0.317320752478393 0.017691885898788 1 1 1 + 29 0.499831565370486 0.503910485968624 0.015713928925082 1 1 1 + 29 0.502469957577084 0.325508464273443 0.236920488799316 1 1 1 + 29 0.330501861330559 0.498035341332762 0.256165550294557 1 1 1 + 29 0.348762659563233 0.329015152631234 0.509453478425813 1 1 1 + 29 0.502382372763970 0.501363653308570 0.506771974589292 1 1 1 + 29 0.498709769674368 0.336321643404731 0.774869055736839 1 1 1 + 29 0.327088561534995 0.498364455588046 0.808407377806445 1 1 1 + 29 0.330610245547341 0.670983144741962 0.028454720925675 1 1 1 + 29 0.507712009397229 0.829329142827446 0.015182856433363 1 1 1 + 29 0.499886918354655 0.666687664114095 0.277095048893006 1 1 1 + 29 0.336709323231975 0.841173360218808 0.253324921221264 1 1 1 + 29 0.332642144352311 0.656839280334150 0.545323218171520 1 1 1 + 29 0.505185040822071 0.826317301174276 0.506857039203062 1 1 1 + 29 0.503416521881477 0.662219137516242 0.775131222613581 1 1 1 + 29 0.345070705839210 0.835995094066147 0.773896680613540 1 1 1 + 29 0.665827780577864 -0.000544430882795 -0.015083108690251 1 1 1 + 29 0.838827190306396 0.159427762846918 -0.013491523261246 1 1 1 + 29 0.823326413555207 0.009227536341184 0.244565294029056 1 1 1 + 29 0.662887722540160 0.166590938491880 0.229552269361384 1 1 1 + 29 0.673144816688482 0.005564291709757 0.492341680293861 1 1 1 + 29 0.826347445872431 0.179714525560250 0.500380110774966 1 1 1 + 29 0.829805122903928 0.000313252534670 0.743753542478517 1 1 1 + 29 0.677522964955494 0.174259820178917 0.741353187928600 1 1 1 + 29 0.677966134839197 0.343937482016089 -0.004381144740123 1 1 1 + 29 0.843323729225784 0.498441335789397 0.026736811766469 1 1 1 + 29 0.824781139211408 0.324742516543036 0.259793492349707 1 1 1 + 29 0.667831700268246 0.501348048223999 0.249154903389003 1 1 1 + 29 0.666325694039321 0.346945425011143 0.503022376820781 1 1 1 + 29 0.831562624986165 0.497177509475931 0.481416712087164 1 1 1 + 29 0.834226732872493 0.336679091281936 0.754241866433345 1 1 1 + 29 0.674784074856231 0.506207104793447 0.757037222684286 1 1 1 + 29 0.667914229512181 0.665872043063857 0.005855360860461 1 1 1 + 29 0.826231932956942 0.844549927455285 0.004783342778706 1 1 1 + 29 0.829688964547286 0.665891396682754 0.244376053150039 1 1 1 + 29 0.669418464705759 0.831139121679558 0.260904094458905 1 1 1 + 29 0.665440544968344 0.664139603996925 0.502042577570068 1 1 1 + 29 0.823212091008415 0.826615312816698 0.501580430115689 1 1 1 + 29 0.839706081177234 0.671572620740618 0.758225843916956 1 1 1 + 29 0.662372228079022 0.818502017250198 0.740957953975142 1 1 1 + Force (-force, eV/Angstrom) + 29 0.293456150645775 0.192836373186842 -0.626604760873250 + 29 -0.114586773448610 -0.530496638632918 -0.507977109363486 + 29 0.055732101171045 -0.402927821195664 -0.578974455206084 + 29 -0.135146097201112 0.369950645322629 0.128530554173918 + 29 -0.912067369977694 0.225058270181082 -0.340362236349318 + 29 0.324356203838358 -0.306645343372182 0.529408485828914 + 29 0.123503027389590 -0.176378337094180 0.177560851198663 + 29 -0.529247876929461 -0.612729479601032 -0.017558250130168 + 29 -0.523352147894945 -0.400081245710646 0.476304393817096 + 29 -0.091806781071168 -0.251685018337150 -0.193512719458721 + 29 -0.383517322542610 0.384540609051550 0.529439949518909 + 29 -0.013821135615888 0.225829802832597 0.192597931641924 + 29 -0.248966186738888 -0.212921498565766 -0.527307144753644 + 29 0.013788906121821 0.571017257373257 0.370196939435286 + 29 0.921333410082797 -0.267589174127048 -0.223913043688278 + 29 -0.091305620519258 0.035949036265855 0.339527140690981 + 29 -0.446967689564815 0.257879422869397 0.054713754079509 + 29 0.162322009997711 0.157436102624277 -0.308009068518760 + 29 0.047111217683860 0.138726078850976 0.260089204065169 + 29 0.358906540409679 -0.484174101476764 -0.106822796041891 + 29 -0.176281761612373 -0.170494710139028 0.453770278915207 + 29 0.157347254295396 -0.277960647886052 0.359698159415496 + 29 0.185292830587579 -0.785798914198553 0.004042817801393 + 29 0.312893021309100 0.502251424511300 -0.378161254174743 + 29 -0.575181277618253 0.130964754962008 0.293873460457855 + 29 -0.105844426640365 0.096528519754427 -0.635631939888087 + 29 -0.386514593821699 0.560149363545327 0.218224983422247 + 29 0.192881056954100 -0.307960109848043 0.322100746209122 + 29 0.487346375330011 0.672248635298578 -0.415914574467394 + 29 -0.220411451837866 0.227149672354507 0.334666752898814 + 29 0.325438737796397 0.491618900124966 -0.713279542583825 + 29 0.308480539218316 0.205735090589100 -0.697489398154018 + 29 0.178584878253590 -0.264631058131239 0.115674371943760 + 29 -0.226545244126741 0.183274873536235 -0.268525485818215 + 29 -0.050737599668614 -0.459280743247076 -0.325690684496008 + 29 -0.157770496149010 0.207715615041249 -0.359192362380814 + 29 0.591362755082649 -0.705274976085614 0.358168804872225 + 29 0.257965318565864 0.264349753811756 -0.287022584748351 + 29 -0.259965324946379 -0.406725215716395 0.607552606302782 + 29 -0.418706270655078 0.185941160406828 1.211892793347795 + 29 -0.280359655736688 0.082328454458039 0.366907433199190 + 29 0.199994794647050 -0.401493334754055 0.014166740357974 + 29 0.445820125929000 0.090278104814761 0.888824383083213 + 29 -0.048841274588785 0.342576196851874 -0.312805407641256 + 29 -0.425068510631140 -0.245667785661551 0.684513401525266 + 29 0.691102295703763 -0.485142933250979 0.051445774829976 + 29 0.478107161858432 0.136710522965891 0.543626388478559 + 29 -0.019529688843617 0.050826593322538 0.434650817408740 + 29 0.245641663446673 0.026598829407930 -0.246249237194156 + 29 0.449083249232864 -0.367735113921072 -0.565838534355497 + 29 -0.470433558255573 0.369492807392432 0.201053689818391 + 29 -0.181399933870474 -0.203786914575922 -0.284677338282935 + 29 0.309866239845782 0.178070665954660 -0.060071602403701 + 29 -0.194043987990165 0.785475930517056 0.150409426832537 + 29 0.186938574963151 0.496911853210779 0.104935915692848 + 29 0.765551196619459 0.045948824836538 -0.563787931440231 + 29 0.531414955223982 0.649451845970827 -0.220977079236845 + 29 0.158202835472988 -0.058282494622188 0.711738155647608 + 29 -0.437819954395215 -0.358516338260908 0.713027177034849 + 29 0.427871594897809 0.073053075150678 -0.047977032752767 + 29 0.398155601785147 0.539494386133381 -0.228302292350806 + 29 -0.308953511518566 -0.436933943252429 -1.087083662227434 + 29 -0.349792276153437 -0.172739076940386 0.076179170253731 + 29 0.078040945279189 0.116606265324921 0.034898999591766 + 29 -0.298995501636658 -0.023129275149795 -0.180153894466974 + 29 -0.409830440118585 0.648463705590083 0.193049092805087 + 29 -0.318171546381921 -0.441421873524903 -0.568791885808415 + 29 0.375091090655386 -0.318828343253373 0.456145080073496 + 29 -0.379154642540823 0.565737338085123 -0.123580866487158 + 29 -0.881657303987197 -0.248290608842588 0.068951739180477 + 29 0.375784322480172 0.319098116345189 -0.137240813409079 + 29 -0.334149720792716 -1.044377183530279 -0.844541346314477 + Velocity (bohr/fs) + 29 0.002183837411650 -0.001212839464105 -0.002880491382846 + 29 0.003815374579106 -0.009565175561216 0.002308114513816 + 29 0.001742236796532 0.003721363003006 0.003399667410391 + 29 -0.005420393809358 -0.000761319958741 -0.002202242935761 + 29 0.000767150014100 0.001092132136119 0.000768757176772 + 29 0.001898793402023 -0.001611188891193 0.003753484452386 + 29 0.000902287017261 0.002601867392170 0.006657225670608 + 29 -0.005659408532029 -0.002965199030169 0.003146797094952 + 29 -0.001555263357973 0.005065760157483 0.000103404500856 + 29 0.004154974671880 0.000533637441970 -0.001932317262579 + 29 -0.002467249024492 -0.000431249388194 -0.001033614050784 + 29 0.000478656752752 -0.001741851284614 0.002640476700029 + 29 -0.001897639380852 -0.000805576056265 0.000117935299988 + 29 0.005225084468248 0.001072989155987 -0.000472044767174 + 29 -0.005909848539803 -0.006611119511275 0.003799061069592 + 29 0.004718055841715 0.003101849678264 0.002770001454081 + 29 0.000473177683023 -0.002812880251701 0.004822539481506 + 29 0.003264925340997 0.003515969616327 0.001596479381227 + 29 -0.000846265979463 0.000321794484002 -0.000257837045944 + 29 0.004741527162691 -0.001764527105488 -0.000749556243751 + 29 0.001688263999028 0.002536844791323 0.001754027615593 + 29 -0.001394658381036 -0.001507012017635 0.007918523435233 + 29 0.006841865073329 0.001950040525540 0.003811218594958 + 29 0.002193865958886 -0.004880077060802 0.005160982873077 + 29 -0.003850881725396 -0.004650990535512 -0.003113254899216 + 29 -0.002722862063613 0.002259031449435 0.004986598622062 + 29 -0.003027680937015 0.005158023950168 0.005273508642474 + 29 0.003827072788861 -0.000334364647904 -0.003906183860825 + 29 -0.000079096726750 -0.005490648126365 0.001145441937703 + 29 -0.000592935403949 0.000441010293522 0.004172608759937 + 29 -0.000877066854875 0.006520971291364 0.003906882938995 + 29 -0.000976115415910 0.003631753701594 -0.001679606059916 + 29 0.000185312866877 0.001337714561024 -0.000942107750797 + 29 -0.000705888624941 0.007030002368339 -0.000168827602371 + 29 -0.002215708491426 -0.001239960554436 0.006760638923301 + 29 -0.000494365464657 -0.003813753436187 -0.000534780761230 + 29 0.000340288326023 -0.004663200997418 0.004121054490194 + 29 0.005761796383135 0.006755539432869 0.000359029521861 + 29 -0.002407253453667 -0.000243716101111 -0.001249064405747 + 29 -0.004505178427093 0.002684054990070 0.004616439769949 + 29 -0.005126240868978 -0.004073144396602 -0.001286414688594 + 29 0.000040087225565 0.000417810697689 -0.000877575302897 + 29 0.000961420882113 -0.000421341390202 0.000257660016739 + 29 0.002339768660085 -0.001837692599065 -0.004612269164253 + 29 -0.003782754961065 0.002427098367464 0.004960668012953 + 29 0.002121218504560 -0.006023494185610 0.002733233601997 + 29 0.004906583047031 0.001121084532818 -0.000262083173545 + 29 -0.002814017150704 0.001345980149602 0.002254281334151 + 29 0.002638091570945 -0.002197746869624 0.002645350543810 + 29 -0.000146243482332 0.002495266168757 -0.006234558621843 + 29 0.004171745437549 -0.000097704147270 0.005176423414650 + 29 0.007715641017299 0.001795291312307 -0.004383566564992 + 29 -0.003462160294693 -0.002199778880876 0.001643096657082 + 29 0.001921350852946 0.001261805145403 -0.001423668842977 + 29 0.004912205764478 0.004817072304360 0.001244851794776 + 29 -0.001964967279138 -0.005139928269450 -0.005340696739932 + 29 -0.002379677602247 0.006650956303009 0.000461172388838 + 29 -0.003614145260381 -0.000805473092756 0.001178184344697 + 29 0.005150406541186 0.001897775708231 0.001016591812751 + 29 0.005082090526986 -0.004612115202906 0.005461193642870 + 29 0.001840680572215 -0.000898698162790 -0.004665769121550 + 29 -0.003191060603363 0.002099271454175 0.003816884789687 + 29 0.000347645157260 -0.002508326490470 -0.001573014894087 + 29 0.004103787251767 -0.004373205304305 0.007679574437483 + 29 -0.004593709446924 0.000714781789794 0.008061133123338 + 29 -0.002477344197402 -0.000164022744754 -0.006061105541888 + 29 0.001663720677906 -0.004917377649452 0.002973948965208 + 29 0.002534857659294 -0.004652613014277 -0.003752495597219 + 29 -0.004823122692428 0.001611281676520 0.003830700735038 + 29 -0.006455017302000 0.003931944645445 0.002146579679577 + 29 0.004017168886645 -0.001790469757123 -0.003021884063453 + 29 -0.000616112568181 -0.007151217290457 -0.005261852470696 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459055E+06 + 29 0.1662166579E+03 -0.1678546987E+04 0.1899798484E+02 + 29 0.1662011288E+03 -0.1678766887E+04 0.1899739708E+02 + 29 0.1661579689E+03 -0.1678714343E+04 0.1899878577E+02 + 29 0.1661659203E+03 -0.1678412682E+04 0.1900272692E+02 + 29 0.1661962391E+03 -0.1678534528E+04 0.1900187331E+02 + 29 0.1661556633E+03 -0.1678461223E+04 0.1900177090E+02 + 29 0.1662489544E+03 -0.1678229394E+04 0.1900360117E+02 + 29 0.1662156903E+03 -0.1678662457E+04 0.1899614991E+02 + 29 0.1661869739E+03 -0.1678726108E+04 0.1899819716E+02 + 29 0.1662290913E+03 -0.1678626594E+04 0.1899941981E+02 + 29 0.1661583640E+03 -0.1678662516E+04 0.1900129477E+02 + 29 0.1662062925E+03 -0.1678560312E+04 0.1899865944E+02 + 29 0.1661664287E+03 -0.1678519034E+04 0.1900032084E+02 + 29 0.1662022804E+03 -0.1678448547E+04 0.1900206330E+02 + 29 0.1661771440E+03 -0.1678919845E+04 0.1899556445E+02 + 29 0.1661443261E+03 -0.1678609478E+04 0.1900030918E+02 + 29 0.1661863803E+03 -0.1678618858E+04 0.1899982350E+02 + 29 0.1661832733E+03 -0.1678341344E+04 0.1900191732E+02 + 29 0.1661983774E+03 -0.1678650722E+04 0.1899781193E+02 + 29 0.1661631415E+03 -0.1678937975E+04 0.1899612145E+02 + 29 0.1661938134E+03 -0.1678544506E+04 0.1900048094E+02 + 29 0.1661919755E+03 -0.1678898031E+04 0.1899578700E+02 + 29 0.1662469837E+03 -0.1678241070E+04 0.1900206452E+02 + 29 0.1661730364E+03 -0.1678581540E+04 0.1899900048E+02 + 29 0.1662224526E+03 -0.1678670734E+04 0.1899663004E+02 + 29 0.1661981111E+03 -0.1678355134E+04 0.1900285700E+02 + 29 0.1661666326E+03 -0.1678566731E+04 0.1899817110E+02 + 29 0.1662271190E+03 -0.1678513450E+04 0.1899919832E+02 + 29 0.1662189713E+03 -0.1678203020E+04 0.1900484469E+02 + 29 0.1662451801E+03 -0.1678267466E+04 0.1900017435E+02 + 29 0.1661941757E+03 -0.1678455921E+04 0.1900010154E+02 + 29 0.1662635531E+03 -0.1678045031E+04 0.1900319524E+02 + 29 0.1661763146E+03 -0.1678439377E+04 0.1900193738E+02 + 29 0.1662021902E+03 -0.1678237238E+04 0.1900395844E+02 + 29 0.1661487100E+03 -0.1678654581E+04 0.1899658181E+02 + 29 0.1661355902E+03 -0.1678813076E+04 0.1899708184E+02 + 29 0.1662210771E+03 -0.1678639753E+04 0.1899901199E+02 + 29 0.1661665264E+03 -0.1678762920E+04 0.1899782115E+02 + 29 0.1661611976E+03 -0.1678693745E+04 0.1899546599E+02 + 29 0.1662862807E+03 -0.1678343934E+04 0.1900195451E+02 + 29 0.1662043097E+03 -0.1678289694E+04 0.1900317068E+02 + 29 0.1661593848E+03 -0.1678713881E+04 0.1899702783E+02 + 29 0.1662141005E+03 -0.1678457135E+04 0.1899992089E+02 + 29 0.1661786172E+03 -0.1678541263E+04 0.1900063163E+02 + 29 0.1662057987E+03 -0.1678693543E+04 0.1899881472E+02 + 29 0.1662063205E+03 -0.1678493301E+04 0.1899904439E+02 + 29 0.1662373802E+03 -0.1678260808E+04 0.1900227751E+02 + 29 0.1661477176E+03 -0.1678738781E+04 0.1899627860E+02 + 29 0.1661578064E+03 -0.1678334475E+04 0.1900350165E+02 + 29 0.1662292303E+03 -0.1678292471E+04 0.1899972760E+02 + 29 0.1662382197E+03 -0.1678399680E+04 0.1900003038E+02 + 29 0.1661956009E+03 -0.1678335069E+04 0.1900146169E+02 + 29 0.1662080333E+03 -0.1678463583E+04 0.1899844664E+02 + 29 0.1663113414E+03 -0.1678011049E+04 0.1900208394E+02 + 29 0.1662315574E+03 -0.1678247289E+04 0.1900132913E+02 + 29 0.1662169866E+03 -0.1678187650E+04 0.1900180546E+02 + 29 0.1661768872E+03 -0.1678417530E+04 0.1900063398E+02 + 29 0.1662199869E+03 -0.1678292275E+04 0.1900092093E+02 + 29 0.1662926645E+03 -0.1678258464E+04 0.1899992804E+02 + 29 0.1662207703E+03 -0.1678086279E+04 0.1900280816E+02 + 29 0.1662202855E+03 -0.1678388068E+04 0.1899945897E+02 + 29 0.1662224738E+03 -0.1678538815E+04 0.1899689894E+02 + 29 0.1661885796E+03 -0.1678180581E+04 0.1900359778E+02 + 29 0.1661506328E+03 -0.1678672134E+04 0.1899646207E+02 + 29 0.1662080890E+03 -0.1678265981E+04 0.1899960134E+02 + 29 0.1661578305E+03 -0.1678733131E+04 0.1899670638E+02 + 29 0.1662160092E+03 -0.1678121547E+04 0.1900458642E+02 + 29 0.1662032772E+03 -0.1678337147E+04 0.1900036439E+02 + 29 0.1662792414E+03 -0.1677939555E+04 0.1900276220E+02 + 29 0.1661885259E+03 -0.1678266522E+04 0.1900253113E+02 + 29 0.1661914500E+03 -0.1678673120E+04 0.1899822146E+02 + 29 0.1662514787E+03 -0.1678328605E+04 0.1900081887E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9100000000E+02, Etot,Ep,Ek (eV) = -0.3576773200E+06 -0.3576793417E+06 0.2021668030E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9100000000E+02 0.21723E+03 0.30000E+03 0.32547E+03 0.10000E+03 0.29618E+05 + TOTAL MOMENTUM + 0.11432E+01 -0.10463E+01 0.47596E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9532875470E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726700E+03 -0.491199E-01 0.136937E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.491394E-01 0.726608E+03 -0.263355E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.136625E-01 -0.263352E+00 0.727670E+03 + Pressure Internal(Hartree/bohr^3) + -0.4629725879E-02 0.3129998389E-06 -0.8714192106E-07 + 0.3129998389E-06 -0.4629139580E-02 0.1677796882E-05 + -0.8714192106E-07 0.1677796882E-05 -0.4635906013E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002258149436848 0.997257160444331 0.989982249565225 1 1 1 + 29 0.160700497977735 0.157341538106987 0.988924632650820 1 1 1 + 29 0.161395784768186 0.991335705842001 0.247878019480056 1 1 1 + 29 0.999517652226938 0.167543873829516 0.257263097317428 1 1 1 + 29 0.978156690569874 0.000680900313006 0.481693983667053 1 1 1 + 29 0.167883060912305 0.152055049139123 0.512057002792093 1 1 1 + 29 0.176432022786370 0.994871880887742 0.752520437439640 1 1 1 + 29 0.993537125403699 0.155197455759150 0.739574918714836 1 1 1 + 29 0.992483045009946 0.322428738446070 0.019416840971342 1 1 1 + 29 0.156431460556151 0.484608663692082 0.016847522776914 1 1 1 + 29 0.164500693254464 0.335666280413572 0.284576208103310 1 1 1 + 29 0.006618236047283 0.508781318640493 0.270340857320865 1 1 1 + 29 0.996990776498345 0.331493086773664 0.502363489408545 1 1 1 + 29 0.170336087861541 0.502941938066384 0.530089937431755 1 1 1 + 29 0.181150137944475 0.321842085277610 0.746092043971193 1 1 1 + 29 0.997316075545234 0.493810013405893 0.770535952788975 1 1 1 + 29 0.993783109310193 0.675838682905220 0.006156051314987 1 1 1 + 29 0.167809050600126 0.833409339196237 0.998330774009989 1 1 1 + 29 0.173825326291135 0.668812940203717 0.277101792445245 1 1 1 + 29 0.005407065228547 0.820942736958036 0.263779029344902 1 1 1 + 29 0.000236872737645 0.662697476712216 0.526784978851260 1 1 1 + 29 0.179865742424887 0.826748442374004 0.524089866588135 1 1 1 + 29 0.165348277547330 0.654359435736489 0.778735332114518 1 1 1 + 29 0.003294122376789 0.844263938752269 0.737086966218852 1 1 1 + 29 0.329020322245785 0.005650804084130 0.011320187716472 1 1 1 + 29 0.502277552752281 0.162706548526971 0.980186642403216 1 1 1 + 29 0.501080679732547 0.009540300775958 0.251593550851701 1 1 1 + 29 0.331340815488709 0.162710604316390 0.265052503383071 1 1 1 + 29 0.345825250432338 0.003306489605965 0.495372140364908 1 1 1 + 29 0.510101409658527 0.177095655964550 0.504208379475093 1 1 1 + 29 0.513790138383578 0.005486786757744 0.726914678293434 1 1 1 + 29 0.342977219781034 0.162829622265223 0.737804643551780 1 1 1 + 29 0.328363510619527 0.317384545377554 0.017625236137411 1 1 1 + 29 0.499800461934761 0.504234733399251 0.015705017182924 1 1 1 + 29 0.502367712520852 0.325454256728336 0.237393485495605 1 1 1 + 29 0.330480071984914 0.497857291805367 0.256132170444450 1 1 1 + 29 0.348774284275671 0.328804149070718 0.509735965613939 1 1 1 + 29 0.502647373261262 0.501674625016865 0.506799920815701 1 1 1 + 29 0.498600117135359 0.336313200249251 0.774775929302479 1 1 1 + 29 0.326882872714254 0.498487442868190 0.808715324712396 1 1 1 + 29 0.330374831297590 0.670793960195013 0.028361522697632 1 1 1 + 29 0.507712468066060 0.829351295478332 0.015121753013481 1 1 1 + 29 0.499928322029568 0.666667522789505 0.277103628679482 1 1 1 + 29 0.336818008835091 0.841085870865755 0.253007839569861 1 1 1 + 29 0.332469952213479 0.656953385240182 0.545660602703798 1 1 1 + 29 0.505278435505744 0.826041770164217 0.507046345797646 1 1 1 + 29 0.503640382865092 0.662270094608138 0.775107320342623 1 1 1 + 29 0.344940537681308 0.836057065244362 0.774048703141859 1 1 1 + 29 0.665948222300502 0.999353615345755 0.985103214196889 1 1 1 + 29 0.838817280161737 0.159545877325144 0.986081365907724 1 1 1 + 29 0.823522876012896 0.009220430027020 0.244922732302165 1 1 1 + 29 0.663246267251199 0.166675494550140 0.229250778167650 1 1 1 + 29 0.672982334034346 0.005461185337819 0.492456436738573 1 1 1 + 29 0.826437771103074 0.179767465132243 0.500279648480640 1 1 1 + 29 0.830031278978756 0.000532837263505 0.743838907852859 1 1 1 + 29 0.677426626266971 0.174021491835651 0.740988141762440 1 1 1 + 29 0.677852228935659 0.344240919795157 0.995653203856653 1 1 1 + 29 0.843155268668792 0.498404445194931 0.026811185898043 1 1 1 + 29 0.825022691208951 0.324832899469992 0.259856629020957 1 1 1 + 29 0.668064039277040 0.501133971150847 0.249534731722554 1 1 1 + 29 0.666408145411330 0.346900040226602 0.502700693371355 1 1 1 + 29 0.831417020156304 0.497277770769375 0.481693221603271 1 1 1 + 29 0.834245275174416 0.336564148949944 0.754131808908320 1 1 1 + 29 0.674973557653154 0.506003786220461 0.757570267333905 1 1 1 + 29 0.667703604657027 0.665905303064147 0.006417162172860 1 1 1 + 29 0.826120082106011 0.844537800732531 0.004360324885597 1 1 1 + 29 0.829768227490243 0.665666779486958 0.244588580898966 1 1 1 + 29 0.669533221513225 0.830925907856615 0.260638670943948 1 1 1 + 29 0.665219857168515 0.664210261839699 0.502309947073689 1 1 1 + 29 0.822919348979392 0.826799118797898 0.501728805203176 1 1 1 + 29 0.839889472388703 0.671487482135827 0.758017387463560 1 1 1 + 29 0.662346033729322 0.818178174402302 0.740601327118922 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002258149436848 -0.002742839555669 -0.010017750434775 1 1 1 + 29 0.160700497977735 0.157341538106988 -0.011075367349180 1 1 1 + 29 0.161395784768186 -0.008664294158000 0.247878019480057 1 1 1 + 29 -0.000482347773063 0.167543873829516 0.257263097317428 1 1 1 + 29 -0.021843309430126 0.000680900313006 0.481693983667053 1 1 1 + 29 0.167883060912305 0.152055049139122 0.512057002792093 1 1 1 + 29 0.176432022786370 -0.005128119112257 0.752520437439641 1 1 1 + 29 -0.006462874596300 0.155197455759149 0.739574918714837 1 1 1 + 29 -0.007516954990054 0.322428738446070 0.019416840971343 1 1 1 + 29 0.156431460556151 0.484608663692082 0.016847522776914 1 1 1 + 29 0.164500693254464 0.335666280413572 0.284576208103310 1 1 1 + 29 0.006618236047284 0.508781318640494 0.270340857320865 1 1 1 + 29 -0.003009223501656 0.331493086773665 0.502363489408545 1 1 1 + 29 0.170336087861541 0.502941938066385 0.530089937431756 1 1 1 + 29 0.181150137944476 0.321842085277611 0.746092043971194 1 1 1 + 29 -0.002683924454766 0.493810013405892 0.770535952788975 1 1 1 + 29 -0.006216890689806 0.675838682905219 0.006156051314988 1 1 1 + 29 0.167809050600128 0.833409339196238 -0.001669225990012 1 1 1 + 29 0.173825326291135 0.668812940203717 0.277101792445245 1 1 1 + 29 0.005407065228546 0.820942736958037 0.263779029344901 1 1 1 + 29 0.000236872737646 0.662697476712217 0.526784978851260 1 1 1 + 29 0.179865742424887 0.826748442374005 0.524089866588134 1 1 1 + 29 0.165348277547330 0.654359435736489 0.778735332114518 1 1 1 + 29 0.003294122376788 0.844263938752269 0.737086966218852 1 1 1 + 29 0.329020322245785 0.005650804084129 0.011320187716472 1 1 1 + 29 0.502277552752281 0.162706548526970 -0.019813357596782 1 1 1 + 29 0.501080679732548 0.009540300775957 0.251593550851702 1 1 1 + 29 0.331340815488708 0.162710604316390 0.265052503383071 1 1 1 + 29 0.345825250432338 0.003306489605966 0.495372140364908 1 1 1 + 29 0.510101409658526 0.177095655964549 0.504208379475094 1 1 1 + 29 0.513790138383579 0.005486786757745 0.726914678293434 1 1 1 + 29 0.342977219781034 0.162829622265223 0.737804643551782 1 1 1 + 29 0.328363510619526 0.317384545377554 0.017625236137410 1 1 1 + 29 0.499800461934762 0.504234733399252 0.015705017182925 1 1 1 + 29 0.502367712520853 0.325454256728336 0.237393485495605 1 1 1 + 29 0.330480071984914 0.497857291805368 0.256132170444449 1 1 1 + 29 0.348774284275671 0.328804149070717 0.509735965613939 1 1 1 + 29 0.502647373261263 0.501674625016865 0.506799920815701 1 1 1 + 29 0.498600117135359 0.336313200249252 0.774775929302479 1 1 1 + 29 0.326882872714254 0.498487442868189 0.808715324712395 1 1 1 + 29 0.330374831297590 0.670793960195014 0.028361522697632 1 1 1 + 29 0.507712468066060 0.829351295478331 0.015121753013481 1 1 1 + 29 0.499928322029568 0.666667522789505 0.277103628679482 1 1 1 + 29 0.336818008835090 0.841085870865755 0.253007839569861 1 1 1 + 29 0.332469952213479 0.656953385240180 0.545660602703798 1 1 1 + 29 0.505278435505744 0.826041770164218 0.507046345797646 1 1 1 + 29 0.503640382865092 0.662270094608139 0.775107320342623 1 1 1 + 29 0.344940537681308 0.836057065244362 0.774048703141858 1 1 1 + 29 0.665948222300501 -0.000646384654245 -0.014896785803111 1 1 1 + 29 0.838817280161737 0.159545877325143 -0.013918634092277 1 1 1 + 29 0.823522876012896 0.009220430027021 0.244922732302165 1 1 1 + 29 0.663246267251199 0.166675494550140 0.229250778167651 1 1 1 + 29 0.672982334034347 0.005461185337818 0.492456436738574 1 1 1 + 29 0.826437771103075 0.179767465132242 0.500279648480640 1 1 1 + 29 0.830031278978757 0.000532837263505 0.743838907852858 1 1 1 + 29 0.677426626266972 0.174021491835652 0.740988141762438 1 1 1 + 29 0.677852228935659 0.344240919795158 -0.004346796143347 1 1 1 + 29 0.843155268668793 0.498404445194931 0.026811185898043 1 1 1 + 29 0.825022691208952 0.324832899469993 0.259856629020956 1 1 1 + 29 0.668064039277039 0.501133971150847 0.249534731722555 1 1 1 + 29 0.666408145411330 0.346900040226603 0.502700693371355 1 1 1 + 29 0.831417020156304 0.497277770769375 0.481693221603271 1 1 1 + 29 0.834245275174415 0.336564148949945 0.754131808908321 1 1 1 + 29 0.674973557653153 0.506003786220461 0.757570267333905 1 1 1 + 29 0.667703604657027 0.665905303064148 0.006417162172860 1 1 1 + 29 0.826120082106011 0.844537800732529 0.004360324885597 1 1 1 + 29 0.829768227490243 0.665666779486957 0.244588580898966 1 1 1 + 29 0.669533221513223 0.830925907856615 0.260638670943948 1 1 1 + 29 0.665219857168516 0.664210261839699 0.502309947073689 1 1 1 + 29 0.822919348979391 0.826799118797898 0.501728805203176 1 1 1 + 29 0.839889472388703 0.671487482135826 0.758017387463560 1 1 1 + 29 0.662346033729321 0.818178174402301 0.740601327118922 1 1 1 + Force (-force, eV/Angstrom) + 29 0.307381791519836 0.194522077230478 -0.648790597177437 + 29 -0.096583812055336 -0.579394069586707 -0.512186652805401 + 29 0.058461865333476 -0.387436426428273 -0.578137766399930 + 29 -0.158929478423503 0.363595810320805 0.129246340037037 + 29 -0.921576775297386 0.239790970741042 -0.347352909596059 + 29 0.333550687930974 -0.310704064160463 0.548681469026695 + 29 0.130527696523508 -0.163701239030506 0.214672908536527 + 29 -0.571353233044748 -0.632401400753723 -0.002618423146681 + 29 -0.541512158366958 -0.379119994143960 0.475243488229037 + 29 -0.069928870412864 -0.247632911094245 -0.216768412526516 + 29 -0.388630577669205 0.393667849156746 0.522838817632234 + 29 -0.012584862139221 0.222875666579484 0.196886587191793 + 29 -0.262483974274930 -0.215812862925470 -0.533464551362781 + 29 0.030855935618488 0.582582642898707 0.360566470803654 + 29 0.914024749470518 -0.293631834709903 -0.216727963082844 + 29 -0.081397447191552 0.044778956713365 0.346061995447454 + 29 -0.451757929090914 0.251130167006655 0.067025260272382 + 29 0.181482520218339 0.175845668950763 -0.316486228942472 + 29 0.038558285332880 0.140897384880848 0.252779711696105 + 29 0.374068688550841 -0.497004328730231 -0.119487120481507 + 29 -0.182500590300749 -0.158848698020183 0.460932882604084 + 29 0.153534191165720 -0.283709166357942 0.385932056100412 + 29 0.222481140205834 -0.790027931150030 0.011440601188108 + 29 0.322461025927644 0.485265912879142 -0.368409509825462 + 29 -0.613753598611421 0.112242385299732 0.273235347696046 + 29 -0.114014364279674 0.104966367887288 -0.626490866958122 + 29 -0.405387906633769 0.576051003073345 0.237834558937476 + 29 0.211793094668967 -0.305286501018505 0.304903063517628 + 29 0.488889173368986 0.658963220571227 -0.417396420049083 + 29 -0.225794079550628 0.231602370676464 0.352401484509461 + 29 0.329378386460267 0.525335446082604 -0.706085362622628 + 29 0.303435334883743 0.225919775565046 -0.714695633992180 + 29 0.180359791576480 -0.258278105307977 0.111691746666855 + 29 -0.231605473172321 0.212466936106341 -0.282627785051101 + 29 -0.062204164575797 -0.471022562293261 -0.304288709940096 + 29 -0.163040408784853 0.200242426624336 -0.367684981070213 + 29 0.602169495791692 -0.734754837812574 0.374053702416614 + 29 0.284635633502038 0.295028565073298 -0.294691830854550 + 29 -0.271568478970053 -0.417224646563111 0.593744757353161 + 29 -0.442705518047103 0.213578660146991 1.232854572957765 + 29 -0.302874821288869 0.063792710928235 0.348034750881814 + 29 0.202760859300727 -0.405907771283076 0.013023116485061 + 29 0.454572257722332 0.092931574917411 0.896364227369815 + 29 -0.040527261372764 0.337244171980798 -0.336786080971218 + 29 -0.451424863919902 -0.239939451031794 0.697651746516273 + 29 0.712507556161364 -0.515480242913469 0.057391448797901 + 29 0.502135646060483 0.146959736713458 0.539109122983430 + 29 -0.040306150313632 0.061979078366371 0.441449093973500 + 29 0.255288376557868 0.015763454779387 -0.241805423451068 + 29 0.456581915303329 -0.358702065414787 -0.601611769580272 + 29 -0.452140098130949 0.380406636466960 0.228374063526037 + 29 -0.156190923555390 -0.198518420737268 -0.300630333819650 + 29 0.302745496126799 0.172258626195209 -0.049278681997935 + 29 -0.180013170230768 0.797578281825759 0.146608578645491 + 29 0.213741470548020 0.526741965185609 0.119268839830570 + 29 0.755718065871016 0.021214906029944 -0.587737347789146 + 29 0.532154013260079 0.681480314767601 -0.226866927830459 + 29 0.142207909358954 -0.069932642693045 0.718849799376492 + 29 -0.429885481151196 -0.362224122357183 0.719920142075847 + 29 0.457325272729823 0.049197516031261 -0.027405453885252 + 29 0.404367089020357 0.547600274971724 -0.249772313134950 + 29 -0.327488470300787 -0.435266602983250 -1.096122818770477 + 29 -0.345096783600923 -0.182937275562615 0.072211158453730 + 29 0.089476667819395 0.088203713720459 0.063652212416411 + 29 -0.321627569231738 -0.018364867583551 -0.157392384289807 + 29 -0.422108987793331 0.655173952249933 0.177855264596564 + 29 -0.317804080879577 -0.468410959181580 -0.569275414696848 + 29 0.379577564690192 -0.340909800318441 0.438889784719942 + 29 -0.408861643126294 0.587159150685660 -0.105086203115651 + 29 -0.912757869644053 -0.239006431798076 0.079331150392999 + 29 0.395922783494976 0.321523621347457 -0.154338613039170 + 29 -0.341836143628423 -1.076309389167403 -0.885739397514362 + Velocity (bohr/fs) + 29 0.001896221447456 -0.001151683500422 -0.002435106884141 + 29 0.003485264121345 -0.008513470111646 0.002230420137767 + 29 0.001562701427923 0.003479282111608 0.003237993972777 + 29 -0.004870195960135 -0.000789975459845 -0.002030280396890 + 29 0.000945656365497 0.000925824058384 0.000790447117684 + 29 0.001630194470882 -0.001375194861663 0.003252936399607 + 29 0.000782663030647 0.002403557006430 0.005977237263345 + 29 -0.004976458495667 -0.002515982162620 0.002853480032375 + 29 -0.001263349434908 0.004695661624809 -0.000036415074871 + 29 0.003786153480993 0.000551692657940 -0.001694418192506 + 29 -0.002129546890756 -0.000497066480465 -0.001080225326987 + 29 0.000437231032244 -0.001639308745067 0.002338791600810 + 29 -0.001649171798808 -0.000671166866653 0.000251861967553 + 29 0.004727363680118 0.000814319947354 -0.000527537078637 + 29 -0.005604723554095 -0.005912366115477 0.003501857466648 + 29 0.004297754935702 0.002798966484866 0.002415647826819 + 29 0.000551526282734 -0.002617811305651 0.004352153405924 + 29 0.002910732305179 0.003139594968106 0.001531647609351 + 29 -0.000778354866347 0.000253288916113 -0.000303694357358 + 29 0.004195198466276 -0.001464365076334 -0.000648092212186 + 29 0.001578469573488 0.002343184454445 0.001463941599415 + 29 -0.001305939937361 -0.001288431982545 0.007071547732841 + 29 0.006142379760379 0.001982003818700 0.003450512259130 + 29 0.001900587575184 -0.004555928906138 0.004777463974108 + 29 -0.003326015652132 -0.004246638597145 -0.002897867345441 + 29 -0.002436615808406 0.002018936652583 0.004689970648161 + 29 -0.002634548203772 0.004517381195383 0.004714985339951 + 29 0.003411666719793 -0.000219065233065 -0.003624379811549 + 29 -0.000205120310380 -0.005156040676676 0.001151595477726 + 29 -0.000476144561683 0.000336798473762 0.003686084552072 + 29 -0.000884068527351 0.005768394362164 0.003733340425212 + 29 -0.000967932591814 0.003231036136964 -0.001328509188663 + 29 0.000118804201790 0.001283341120703 -0.000884551079926 + 29 -0.000576837171108 0.006314460585531 -0.000077592283912 + 29 -0.001991796363021 -0.000996109257768 0.006210672017764 + 29 -0.000403992133320 -0.003510699221750 -0.000385089639302 + 29 0.000145098060234 -0.004027577177883 0.003633207668128 + 29 0.005145499643956 0.006043449793536 0.000404778029684 + 29 -0.002108091630645 -0.000108139411596 -0.001295777426103 + 29 -0.003963528135530 0.002376897729359 0.003847856082765 + 29 -0.004564187013825 -0.003709887716058 -0.001263121657944 + 29 -0.000018747065011 0.000488883268469 -0.000798723341550 + 29 0.000747866055258 -0.000406745700098 -0.000010643973188 + 29 0.002131842738502 -0.001757729327406 -0.004089501853155 + 29 -0.003307014098568 0.002265127383236 0.004304967091925 + 29 0.001729743601061 -0.005319956537999 0.002461189776968 + 29 0.004310919508328 0.000976822192474 -0.000385450045105 + 29 -0.002541071775245 0.001203917534066 0.001922405126634 + 29 0.002321394656451 -0.001996757039319 0.002463179270724 + 29 -0.000256301369151 0.002359806382961 -0.005488354666328 + 29 0.003905363965018 -0.000191033553568 0.004630675610352 + 29 0.007035846202548 0.001681377138554 -0.003891105934190 + 29 -0.003220165880885 -0.002040701441471 0.001503450932511 + 29 0.001791714065120 0.000926657974503 -0.001330325531765 + 29 0.004395247872792 0.004223895724982 0.001097074254669 + 29 -0.001988067328761 -0.004665505510094 -0.004680771548366 + 29 -0.002301184130329 0.005843224014540 0.000479008453552 + 29 -0.003315168475640 -0.000712158948727 0.000871749238280 + 29 0.004784443622117 0.001817753716385 0.000725038047707 + 29 0.004482908024632 -0.004194884439487 0.004957667325185 + 29 0.001557778267298 -0.000962763230746 -0.004161416969956 + 29 -0.002803809540288 0.002020997953386 0.003756238288410 + 29 0.000409937419318 -0.002223697195094 -0.001445300357982 + 29 0.003694768457297 -0.003989740141436 0.006943546073638 + 29 -0.004076648785437 0.000653202331428 0.007348825589780 + 29 -0.002130517856831 -0.000326816458454 -0.005541536924647 + 29 0.001594131842520 -0.004330324539179 0.002849726760757 + 29 0.002193184039102 -0.004124662639723 -0.003521795504557 + 29 -0.004261591929889 0.001302061825498 0.003501540295945 + 29 -0.005602355618211 0.003628616866689 0.001924340088490 + 29 0.003533698321992 -0.001709590558966 -0.002697698202172 + 29 -0.000465726714833 -0.006188445561148 -0.004530221263008 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459050E+06 + 29 0.1662184143E+03 -0.1678544185E+04 0.1899797743E+02 + 29 0.1662033533E+03 -0.1678760564E+04 0.1899736163E+02 + 29 0.1661568475E+03 -0.1678711322E+04 0.1899872348E+02 + 29 0.1661654604E+03 -0.1678412864E+04 0.1900270300E+02 + 29 0.1661962222E+03 -0.1678541023E+04 0.1900193711E+02 + 29 0.1661538309E+03 -0.1678453837E+04 0.1900164274E+02 + 29 0.1662532115E+03 -0.1678226029E+04 0.1900367421E+02 + 29 0.1662189549E+03 -0.1678644848E+04 0.1899623389E+02 + 29 0.1661850748E+03 -0.1678719535E+04 0.1899810492E+02 + 29 0.1662316596E+03 -0.1678610379E+04 0.1899956715E+02 + 29 0.1661573834E+03 -0.1678674432E+04 0.1900126506E+02 + 29 0.1662043994E+03 -0.1678555671E+04 0.1899853729E+02 + 29 0.1661665538E+03 -0.1678520482E+04 0.1900029171E+02 + 29 0.1662004293E+03 -0.1678452731E+04 0.1900197153E+02 + 29 0.1661751032E+03 -0.1678930446E+04 0.1899554973E+02 + 29 0.1661426154E+03 -0.1678612163E+04 0.1900020639E+02 + 29 0.1661848657E+03 -0.1678620650E+04 0.1899975914E+02 + 29 0.1661854059E+03 -0.1678330279E+04 0.1900187212E+02 + 29 0.1661986417E+03 -0.1678660763E+04 0.1899789234E+02 + 29 0.1661628731E+03 -0.1678944822E+04 0.1899612723E+02 + 29 0.1661942139E+03 -0.1678547094E+04 0.1900052488E+02 + 29 0.1661916968E+03 -0.1678895410E+04 0.1899577515E+02 + 29 0.1662499776E+03 -0.1678234440E+04 0.1900218374E+02 + 29 0.1661722682E+03 -0.1678574382E+04 0.1899893151E+02 + 29 0.1662262354E+03 -0.1678667528E+04 0.1899681929E+02 + 29 0.1661958798E+03 -0.1678351921E+04 0.1900273041E+02 + 29 0.1661667612E+03 -0.1678570662E+04 0.1899813543E+02 + 29 0.1662262149E+03 -0.1678519618E+04 0.1899926432E+02 + 29 0.1662161645E+03 -0.1678216590E+04 0.1900478997E+02 + 29 0.1662489779E+03 -0.1678256155E+04 0.1900030048E+02 + 29 0.1661933936E+03 -0.1678456756E+04 0.1900001572E+02 + 29 0.1662670227E+03 -0.1678022202E+04 0.1900313067E+02 + 29 0.1661766290E+03 -0.1678431829E+04 0.1900190302E+02 + 29 0.1662005473E+03 -0.1678247728E+04 0.1900392281E+02 + 29 0.1661470130E+03 -0.1678654694E+04 0.1899653794E+02 + 29 0.1661343421E+03 -0.1678802093E+04 0.1899698957E+02 + 29 0.1662215774E+03 -0.1678649000E+04 0.1899911953E+02 + 29 0.1661659616E+03 -0.1678794673E+04 0.1899786753E+02 + 29 0.1661600333E+03 -0.1678703630E+04 0.1899543825E+02 + 29 0.1662911721E+03 -0.1678352476E+04 0.1900211818E+02 + 29 0.1662060680E+03 -0.1678282566E+04 0.1900318462E+02 + 29 0.1661587788E+03 -0.1678708301E+04 0.1899692374E+02 + 29 0.1662149356E+03 -0.1678451766E+04 0.1899995261E+02 + 29 0.1661768752E+03 -0.1678532595E+04 0.1900048548E+02 + 29 0.1662072588E+03 -0.1678700908E+04 0.1899888284E+02 + 29 0.1662076551E+03 -0.1678490290E+04 0.1899895448E+02 + 29 0.1662389752E+03 -0.1678255779E+04 0.1900227330E+02 + 29 0.1661481518E+03 -0.1678731752E+04 0.1899632786E+02 + 29 0.1661563882E+03 -0.1678338975E+04 0.1900347867E+02 + 29 0.1662301555E+03 -0.1678275604E+04 0.1899964634E+02 + 29 0.1662370773E+03 -0.1678419785E+04 0.1900012227E+02 + 29 0.1661934097E+03 -0.1678360306E+04 0.1900146703E+02 + 29 0.1662061649E+03 -0.1678462981E+04 0.1899834510E+02 + 29 0.1663134601E+03 -0.1677992045E+04 0.1900201346E+02 + 29 0.1662352544E+03 -0.1678241206E+04 0.1900136247E+02 + 29 0.1662171790E+03 -0.1678190381E+04 0.1900175488E+02 + 29 0.1661777271E+03 -0.1678426025E+04 0.1900069134E+02 + 29 0.1662217801E+03 -0.1678277910E+04 0.1900089842E+02 + 29 0.1662952698E+03 -0.1678260166E+04 0.1900004940E+02 + 29 0.1662241825E+03 -0.1678096096E+04 0.1900293208E+02 + 29 0.1662209057E+03 -0.1678389968E+04 0.1899945722E+02 + 29 0.1662229183E+03 -0.1678535246E+04 0.1899690978E+02 + 29 0.1661878144E+03 -0.1678196708E+04 0.1900360811E+02 + 29 0.1661504556E+03 -0.1678690545E+04 0.1899661948E+02 + 29 0.1662084824E+03 -0.1678269092E+04 0.1899960898E+02 + 29 0.1661569104E+03 -0.1678746904E+04 0.1899673731E+02 + 29 0.1662157439E+03 -0.1678119944E+04 0.1900447923E+02 + 29 0.1662030649E+03 -0.1678332129E+04 0.1900032699E+02 + 29 0.1662847956E+03 -0.1677919459E+04 0.1900284021E+02 + 29 0.1661885970E+03 -0.1678267225E+04 0.1900243445E+02 + 29 0.1661910013E+03 -0.1678683337E+04 0.1899829325E+02 + 29 0.1662584381E+03 -0.1678338007E+04 0.1900100808E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9200000000E+02, Etot,Ep,Ek (eV) = -0.3576776687E+06 -0.3576793124E+06 0.1643676983E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9200000000E+02 0.17661E+03 0.30000E+03 0.32386E+03 0.10000E+03 0.29795E+05 + TOTAL MOMENTUM + 0.10392E+01 -0.95042E+00 0.43259E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9025462291E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726675E+03 -0.279521E-01 0.100486E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.279464E-01 0.726593E+03 -0.263919E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.100371E-01 -0.263892E+00 0.727616E+03 + Pressure Internal(Hartree/bohr^3) + -0.4629570479E-02 0.1780615283E-06 -0.6398191159E-07 + 0.1780615283E-06 -0.4629049336E-02 0.1681311787E-05 + -0.6398191159E-07 0.1681311787E-05 -0.4635564922E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002343964202320 0.997202376271316 0.989819609039353 1 1 1 + 29 0.160862848956607 0.156950660223919 0.989085200137191 1 1 1 + 29 0.161467867541786 0.991499811844733 0.248109387978953 1 1 1 + 29 0.999292841955864 0.167504687224008 0.257120470156105 1 1 1 + 29 0.978206998224519 0.000722172171884 0.481752626132933 1 1 1 + 29 0.167956352223837 0.151993427211399 0.512277599461874 1 1 1 + 29 0.176467417173103 0.994984522165049 0.752934099444290 1 1 1 + 29 0.993310267853959 0.155085162532164 0.739773498980635 1 1 1 + 29 0.992428224339693 0.322649212305449 0.019409325507227 1 1 1 + 29 0.156607583060633 0.484635986359741 0.016731892813134 1 1 1 + 29 0.164404622659122 0.335640471256951 0.284495562608568 1 1 1 + 29 0.006638606466614 0.508703716144070 0.270501532925904 1 1 1 + 29 0.996916108233324 0.331463460507400 0.502386606532986 1 1 1 + 29 0.170555167359443 0.502975641943484 0.530049450446430 1 1 1 + 29 0.180883756109943 0.321569871656910 0.746337984426141 1 1 1 + 29 0.997516010597694 0.493939540230473 0.770700412568074 1 1 1 + 29 0.993811850715073 0.675715491734826 0.006458183286633 1 1 1 + 29 0.167942806764805 0.833553751338660 0.998440667649298 1 1 1 + 29 0.173788950156247 0.668823705275334 0.277078010882956 1 1 1 + 29 0.005599059981120 0.820878280454487 0.263735185834750 1 1 1 + 29 0.000311370851691 0.662807283489518 0.526882012248636 1 1 1 + 29 0.179804088962500 0.826690656598432 0.524577878484377 1 1 1 + 29 0.165631658358257 0.654456898671771 0.778975308119435 1 1 1 + 29 0.003380034304336 0.844049205115586 0.737423256765885 1 1 1 + 29 0.328870322498682 0.005453024691043 0.011115682196751 1 1 1 + 29 0.502165318644795 0.162799470370115 0.980519550193904 1 1 1 + 29 0.500961300006348 0.009745829607764 0.251919139185561 1 1 1 + 29 0.331497597415051 0.162702575603634 0.264797113223168 1 1 1 + 29 0.345812318788745 0.003062703886205 0.495456646716726 1 1 1 + 29 0.510080899926950 0.177109661056446 0.504461173208183 1 1 1 + 29 0.513746826061819 0.005750702572138 0.727181855505818 1 1 1 + 29 0.342930198428220 0.162977926297611 0.737719693902117 1 1 1 + 29 0.328367761383279 0.317445882481228 0.017562515915992 1 1 1 + 29 0.499775321838901 0.504526166755454 0.015702580668703 1 1 1 + 29 0.502275750845506 0.325411340327021 0.237828830386735 1 1 1 + 29 0.330462470761698 0.497693036549971 0.256109229024772 1 1 1 + 29 0.348776807103895 0.328622450538584 0.509984853067922 1 1 1 + 29 0.502884075993645 0.501952909647041 0.506831175383825 1 1 1 + 29 0.498504223769649 0.336311099454520 0.774679541861239 1 1 1 + 29 0.326702104435762 0.498596210976240 0.808970145843847 1 1 1 + 29 0.330165222221303 0.670621418422328 0.028269983118140 1 1 1 + 29 0.507710181496400 0.829376810562691 0.015066039183008 1 1 1 + 29 0.499959837767978 0.666648005063368 0.277093492159133 1 1 1 + 29 0.336917184948248 0.841001975797183 0.252726811291385 1 1 1 + 29 0.332319699542547 0.657060137744011 0.545952840961274 1 1 1 + 29 0.505353696542839 0.825798587820561 0.507217000415401 1 1 1 + 29 0.503836850788262 0.662314380910021 0.775074848632660 1 1 1 + 29 0.344822942938677 0.836112480006658 0.774177841898406 1 1 1 + 29 0.666054124232920 0.999260878703286 0.985277143495417 1 1 1 + 29 0.838802200075404 0.159657851772322 0.985705777646663 1 1 1 + 29 0.823707199455486 0.009208909938029 0.245242553305138 1 1 1 + 29 0.663573740810023 0.166754878322622 0.228983175818692 1 1 1 + 29 0.672830839867118 0.005365316571319 0.492561567449830 1 1 1 + 29 0.826522143918359 0.179804877776903 0.500185544067554 1 1 1 + 29 0.830233674105092 0.000725096334820 0.743913995029732 1 1 1 + 29 0.677329121817087 0.173804917964466 0.740668601873111 1 1 1 + 29 0.677741761777268 0.344507215679031 0.995688912622082 1 1 1 + 29 0.843000489337291 0.498371897937033 0.026864309416427 1 1 1 + 29 0.825247638285068 0.324919753541067 0.259899532760360 1 1 1 + 29 0.668268798624077 0.500939033120114 0.249879986825251 1 1 1 + 29 0.666477582571417 0.346851552412619 0.502413748948371 1 1 1 + 29 0.831289244284757 0.497374563459128 0.481966080567717 1 1 1 + 29 0.834266703126398 0.336462273452414 0.754030484087325 1 1 1 + 29 0.675144326998142 0.505818091936964 0.758052750737420 1 1 1 + 29 0.667516742775532 0.665935732451085 0.006930163053009 1 1 1 + 29 0.826024200421014 0.844518061769918 0.003972865517553 1 1 1 + 29 0.829844397673175 0.665469175721296 0.244792839823393 1 1 1 + 29 0.669632307401675 0.830736953433350 0.260389014398321 1 1 1 + 29 0.665025025663567 0.664266559330380 0.502554695205927 1 1 1 + 29 0.822665842810584 0.826969114959784 0.501861874398323 1 1 1 + 29 0.840050628448349 0.671405930008094 0.757831292174354 1 1 1 + 29 0.662326818184328 0.817898623344934 0.740295386645611 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002343964202319 -0.002797623728683 -0.010180390960647 1 1 1 + 29 0.160862848956607 0.156950660223919 -0.010914799862809 1 1 1 + 29 0.161467867541786 -0.008500188155268 0.248109387978953 1 1 1 + 29 -0.000707158044137 0.167504687224008 0.257120470156106 1 1 1 + 29 -0.021793001775481 0.000722172171884 0.481752626132932 1 1 1 + 29 0.167956352223837 0.151993427211398 0.512277599461874 1 1 1 + 29 0.176467417173103 -0.005015477834950 0.752934099444290 1 1 1 + 29 -0.006689732146040 0.155085162532164 0.739773498980635 1 1 1 + 29 -0.007571775660306 0.322649212305449 0.019409325507228 1 1 1 + 29 0.156607583060634 0.484635986359741 0.016731892813134 1 1 1 + 29 0.164404622659122 0.335640471256951 0.284495562608568 1 1 1 + 29 0.006638606466614 0.508703716144071 0.270501532925903 1 1 1 + 29 -0.003083891766677 0.331463460507401 0.502386606532985 1 1 1 + 29 0.170555167359443 0.502975641943484 0.530049450446431 1 1 1 + 29 0.180883756109944 0.321569871656911 0.746337984426141 1 1 1 + 29 -0.002483989402306 0.493939540230472 0.770700412568074 1 1 1 + 29 -0.006188149284925 0.675715491734825 0.006458183286633 1 1 1 + 29 0.167942806764807 0.833553751338662 -0.001559332350703 1 1 1 + 29 0.173788950156246 0.668823705275334 0.277078010882956 1 1 1 + 29 0.005599059981119 0.820878280454487 0.263735185834750 1 1 1 + 29 0.000311370851692 0.662807283489519 0.526882012248636 1 1 1 + 29 0.179804088962500 0.826690656598432 0.524577878484376 1 1 1 + 29 0.165631658358256 0.654456898671770 0.778975308119434 1 1 1 + 29 0.003380034304335 0.844049205115586 0.737423256765885 1 1 1 + 29 0.328870322498682 0.005453024691042 0.011115682196752 1 1 1 + 29 0.502165318644795 0.162799470370114 -0.019480449806094 1 1 1 + 29 0.500961300006348 0.009745829607763 0.251919139185562 1 1 1 + 29 0.331497597415051 0.162702575603633 0.264797113223168 1 1 1 + 29 0.345812318788745 0.003062703886206 0.495456646716726 1 1 1 + 29 0.510080899926949 0.177109661056445 0.504461173208184 1 1 1 + 29 0.513746826061820 0.005750702572138 0.727181855505817 1 1 1 + 29 0.342930198428220 0.162977926297611 0.737719693902118 1 1 1 + 29 0.328367761383279 0.317445882481228 0.017562515915991 1 1 1 + 29 0.499775321838902 0.504526166755454 0.015702580668704 1 1 1 + 29 0.502275750845506 0.325411340327021 0.237828830386736 1 1 1 + 29 0.330462470761698 0.497693036549971 0.256109229024771 1 1 1 + 29 0.348776807103895 0.328622450538583 0.509984853067922 1 1 1 + 29 0.502884075993646 0.501952909647041 0.506831175383825 1 1 1 + 29 0.498504223769649 0.336311099454521 0.774679541861239 1 1 1 + 29 0.326702104435762 0.498596210976238 0.808970145843847 1 1 1 + 29 0.330165222221303 0.670621418422328 0.028269983118140 1 1 1 + 29 0.507710181496400 0.829376810562690 0.015066039183008 1 1 1 + 29 0.499959837767978 0.666648005063368 0.277093492159133 1 1 1 + 29 0.336917184948246 0.841001975797182 0.252726811291385 1 1 1 + 29 0.332319699542547 0.657060137744009 0.545952840961273 1 1 1 + 29 0.505353696542839 0.825798587820562 0.507217000415401 1 1 1 + 29 0.503836850788261 0.662314380910022 0.775074848632659 1 1 1 + 29 0.344822942938677 0.836112480006658 0.774177841898405 1 1 1 + 29 0.666054124232919 -0.000739121296714 -0.014722856504583 1 1 1 + 29 0.838802200075404 0.159657851772321 -0.014294222353338 1 1 1 + 29 0.823707199455486 0.009208909938029 0.245242553305138 1 1 1 + 29 0.663573740810022 0.166754878322622 0.228983175818693 1 1 1 + 29 0.672830839867119 0.005365316571319 0.492561567449831 1 1 1 + 29 0.826522143918360 0.179804877776902 0.500185544067555 1 1 1 + 29 0.830233674105093 0.000725096334821 0.743913995029731 1 1 1 + 29 0.677329121817088 0.173804917964467 0.740668601873109 1 1 1 + 29 0.677741761777268 0.344507215679031 -0.004311087377918 1 1 1 + 29 0.843000489337291 0.498371897937033 0.026864309416428 1 1 1 + 29 0.825247638285068 0.324919753541068 0.259899532760360 1 1 1 + 29 0.668268798624076 0.500939033120114 0.249879986825252 1 1 1 + 29 0.666477582571417 0.346851552412619 0.502413748948371 1 1 1 + 29 0.831289244284757 0.497374563459128 0.481966080567718 1 1 1 + 29 0.834266703126398 0.336462273452415 0.754030484087326 1 1 1 + 29 0.675144326998141 0.505818091936964 0.758052750737420 1 1 1 + 29 0.667516742775531 0.665935732451086 0.006930163053010 1 1 1 + 29 0.826024200421014 0.844518061769916 0.003972865517553 1 1 1 + 29 0.829844397673175 0.665469175721296 0.244792839823393 1 1 1 + 29 0.669632307401674 0.830736953433350 0.260389014398321 1 1 1 + 29 0.665025025663567 0.664266559330380 0.502554695205927 1 1 1 + 29 0.822665842810583 0.826969114959784 0.501861874398323 1 1 1 + 29 0.840050628448348 0.671405930008094 0.757831292174354 1 1 1 + 29 0.662326818184328 0.817898623344933 0.740295386645611 1 1 1 + Force (-force, eV/Angstrom) + 29 0.322843883698506 0.195981862950426 -0.668284095352627 + 29 -0.078675870268582 -0.619653248284785 -0.517517001444024 + 29 0.060910918284927 -0.373215084274457 -0.577143998807686 + 29 -0.178369959033035 0.359415946107963 0.130218364306458 + 29 -0.930263041906593 0.251712105225550 -0.354698806919671 + 29 0.340531417134902 -0.313273897126991 0.565113293982697 + 29 0.137396422951886 -0.152185336507786 0.248712830876208 + 29 -0.604593803524925 -0.650548294466062 0.011362291852370 + 29 -0.555602616842424 -0.360752327106338 0.474138090804003 + 29 -0.049609453726188 -0.244686352049195 -0.238812038882976 + 29 -0.392117203724032 0.400356223690679 0.516081642630568 + 29 -0.012262757008111 0.220552330794271 0.200730040653569 + 29 -0.274260870780808 -0.219205905451706 -0.538297136688876 + 29 0.044580140399537 0.590830614721312 0.348904741749843 + 29 0.906492626743949 -0.314290564527576 -0.209408155311773 + 29 -0.072391570746638 0.053987377997732 0.352908105627422 + 29 -0.457068201651751 0.245952373065363 0.076907734057205 + 29 0.197261109279277 0.191450899351028 -0.323959933689680 + 29 0.030490739956194 0.143472159768006 0.245741430145558 + 29 0.386534192971333 -0.508262046264594 -0.129572647161284 + 29 -0.187809653466183 -0.148001378857165 0.466886610697156 + 29 0.149781977373434 -0.289738683561899 0.409566599711943 + 29 0.255724094517460 -0.790722538935879 0.016740770008371 + 29 0.331781653636813 0.469394656127425 -0.360440164883429 + 29 -0.646953394145375 0.094833142563122 0.253073668885766 + 29 -0.121817984053275 0.109756082135960 -0.617350052077173 + 29 -0.421718318873958 0.588303460109591 0.256158487938666 + 29 0.228603795433169 -0.300239304248937 0.287278075870238 + 29 0.490003424938074 0.644071365203884 -0.419929681406683 + 29 -0.230977754249069 0.235561367447914 0.371403925731728 + 29 0.331244672904823 0.555959274824717 -0.701538936717070 + 29 0.298622394348555 0.244120015243704 -0.728045437687092 + 29 0.182182857916649 -0.253715980076846 0.107901782494192 + 29 -0.238186447236770 0.242552736655202 -0.293309003330755 + 29 -0.070727007125169 -0.481735695468553 -0.283078147049141 + 29 -0.168145399561908 0.193535286495975 -0.374853834267190 + 29 0.611569780970283 -0.761352399455266 0.388865054650170 + 29 0.311691006752967 0.321683806672747 -0.302259961339752 + 29 -0.280754147585491 -0.425546664530120 0.581460887979580 + 29 -0.462296434446075 0.237519014222830 1.252277054563352 + 29 -0.321917257549484 0.047818059888242 0.331386158326549 + 29 0.205195151572181 -0.407726965523584 0.013012163913284 + 29 0.461488335255002 0.094840788942368 0.901113246636847 + 29 -0.032864496046158 0.333236347300819 -0.357097245774065 + 29 -0.474433061649805 -0.234065055599715 0.708834615789933 + 29 0.729734931155034 -0.538884123204196 0.060903782763754 + 29 0.522135596360652 0.153839320170472 0.535760348366907 + 29 -0.060446640828917 0.070818816521626 0.448104402399263 + 29 0.261979047780417 0.005115895712575 -0.238386337281515 + 29 0.463208761570349 -0.351243880798021 -0.630915780815380 + 29 -0.434521931002289 0.391028553878180 0.250066699452002 + 29 -0.132867951834987 -0.194937913338520 -0.315894216543256 + 29 0.293574463322959 0.169800297496780 -0.038741102150148 + 29 -0.168135468488239 0.807521472086100 0.142846199698432 + 29 0.232415973150931 0.550625679797945 0.129118520294752 + 29 0.748418573775156 -0.003867444655230 -0.611244267236779 + 29 0.531679207240704 0.710148464255040 -0.229612169299474 + 29 0.125444251172479 -0.079663627645731 0.725159716957226 + 29 -0.421550018894152 -0.365449147052534 0.722740397224251 + 29 0.482173677800883 0.029016692578288 -0.012089915215293 + 29 0.410740742460733 0.552609662142789 -0.271060808477833 + 29 -0.344144888215387 -0.432915668003880 -1.101772749777043 + 29 -0.343327083471283 -0.191288806010722 0.068035498870140 + 29 0.099443330420200 0.067335246978194 0.086482772885524 + 29 -0.343311579871851 -0.012462165149443 -0.136288546252842 + 29 -0.432856134424837 0.659248584717563 0.164265050021742 + 29 -0.317775463533382 -0.485807190423682 -0.571502860525249 + 29 0.384051680390694 -0.360900043610473 0.421224588886311 + 29 -0.436088199978592 0.605856431266479 -0.088135543980765 + 29 -0.941713104935209 -0.230237550381961 0.090026257499058 + 29 0.410083316292063 0.322751973833760 -0.169750847228983 + 29 -0.343842248217380 -1.102335396909622 -0.922303017347060 + Velocity (bohr/fs) + 29 0.001637380042970 -0.001100364179255 -0.002033176563896 + 29 0.003192133518153 -0.007574621510453 0.002168474625319 + 29 0.001404162068782 0.003266857429805 0.003101563860388 + 29 -0.004380859925613 -0.000817101078856 -0.001881071980506 + 29 0.001113194272194 0.000774276965502 0.000814659621661 + 29 0.001389553757698 -0.001164618089119 0.002804426864532 + 29 0.000674758559961 0.002228109742846 0.005369903828708 + 29 -0.004362611842853 -0.002111365827447 0.002592639698903 + 29 -0.000998159886806 0.004369711079544 -0.000163106758508 + 29 0.003458014148467 0.000568909770300 -0.001477854543259 + 29 -0.001828862813190 -0.000560568573419 -0.001124200105624 + 29 0.000400849190925 -0.001550866821869 0.002071532697681 + 29 -0.001425610813628 -0.000550526235658 0.000375708098540 + 29 0.004286882893443 0.000579540292052 -0.000576688213087 + 29 -0.005344035861786 -0.005291143047337 0.003241571190869 + 29 0.003927754296997 0.002530759054529 0.002100129304205 + 29 0.000625793597746 -0.002447681052969 0.003936433897114 + 29 0.002594015955007 0.002803621539374 0.001479980966766 + 29 -0.000716986383476 0.000191301110212 -0.000344326519407 + 29 0.003709315831598 -0.001193462188993 -0.000555015789551 + 29 0.001485551007705 0.002171993163493 0.001203682563113 + 29 -0.001228645358744 -0.001092669336439 0.006319162699479 + 29 0.005517990398107 0.002018120644046 0.003132685246082 + 29 0.001638060080725 -0.004272105265034 0.004442560690120 + 29 -0.002850738840526 -0.003888585997869 -0.002706256496147 + 29 -0.002182609915730 0.001805826812349 0.004433549716554 + 29 -0.002281565031092 0.003946894211444 0.004218315081190 + 29 0.003040926907222 -0.000116213428808 -0.003375682672666 + 29 -0.000320502359868 -0.004865317028092 0.001161470505180 + 29 -0.000370270547898 0.000242180763554 0.003251565977258 + 29 -0.000894089158429 0.005095449497642 0.003586392847395 + 29 -0.000962302548396 0.002872673006671 -0.001010061729851 + 29 0.000058348622900 0.001236678505898 -0.000834134687057 + 29 -0.000460018039069 0.005677588251430 0.000008334835811 + 29 -0.001792356289033 -0.000775004046579 0.005725984522352 + 29 -0.000321880723345 -0.003245177367414 -0.000248368887871 + 29 -0.000034310073824 -0.003456229169937 0.003198144398964 + 29 0.004595642938490 0.005409095530118 0.000449691182903 + 29 -0.001840639583779 0.000017106674215 -0.001338801194001 + 29 -0.003478952048239 0.002098847968633 0.003157427493890 + 29 -0.004063326965955 -0.003387602361790 -0.001241225718162 + 29 -0.000072905375876 0.000555815384770 -0.000729611337618 + 29 0.000554374169226 -0.000395448142905 -0.000255816041514 + 29 0.001947912782865 -0.001689603931502 -0.003622373085900 + 29 -0.002879319387020 0.002123928208442 0.003720651290531 + 29 0.001374855418524 -0.004691503543140 0.002221042998792 + 29 0.003778401352609 0.000846749066582 -0.000497566340338 + 29 -0.002296058602250 0.001076186138566 0.001625669736346 + 29 0.002039334148978 -0.001817927885871 0.002304806281497 + 29 -0.000358933147116 0.002242301241038 -0.004820181767438 + 29 0.003671424835201 -0.000279288854081 0.004143806514551 + 29 0.006435225409660 0.001582264387824 -0.003452622800664 + 29 -0.003008815607861 -0.001901854974045 0.001378702524036 + 29 0.001676357285742 0.000622542780286 -0.001248913934016 + 29 0.003934221515525 0.003692025165975 0.000963236273405 + 29 -0.002013141182173 -0.004243358771727 -0.004090675672798 + 29 -0.002237473271625 0.005120974160500 0.000497931391653 + 29 -0.003050167081499 -0.000626873185516 0.000594689443758 + 29 0.004465691742977 0.001751998384554 0.000461512477124 + 29 0.003946348778195 -0.003823895198525 0.004511969149580 + 29 0.001304415233533 -0.001025818861232 -0.003711441443523 + 29 -0.002456714928985 0.001955989919391 0.003715424312049 + 29 0.000466906992364 -0.001970113950258 -0.001332994942843 + 29 0.003332705146928 -0.003648005921463 0.006291182080483 + 29 -0.003614653059896 0.000597987697091 0.006720359201626 + 29 -0.001819582353837 -0.000477071522294 -0.005084151918677 + 29 0.001536113235316 -0.003805633524185 0.002746639679433 + 29 0.001889053665087 -0.003653249102118 -0.003319122570515 + 29 -0.003758117849469 0.001020217434242 0.003209388361435 + 29 -0.004838642717733 0.003362699585940 0.001726049887561 + 29 0.003101789339363 -0.001642256976000 -0.002407850345548 + 29 -0.000329454936538 -0.005327012062333 -0.003870421454331 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459048E+06 + 29 0.1662196354E+03 -0.1678532991E+04 0.1899791804E+02 + 29 0.1662058539E+03 -0.1678767077E+04 0.1899741139E+02 + 29 0.1661559204E+03 -0.1678714446E+04 0.1899871396E+02 + 29 0.1661649960E+03 -0.1678414821E+04 0.1900269065E+02 + 29 0.1661960467E+03 -0.1678536478E+04 0.1900193924E+02 + 29 0.1661527427E+03 -0.1678468072E+04 0.1900168960E+02 + 29 0.1662567843E+03 -0.1678209456E+04 0.1900364581E+02 + 29 0.1662219655E+03 -0.1678631291E+04 0.1899633662E+02 + 29 0.1661834055E+03 -0.1678716804E+04 0.1899805717E+02 + 29 0.1662342518E+03 -0.1678605277E+04 0.1899976579E+02 + 29 0.1661563174E+03 -0.1678677193E+04 0.1900118880E+02 + 29 0.1662028322E+03 -0.1678560423E+04 0.1899849582E+02 + 29 0.1661665768E+03 -0.1678518945E+04 0.1900026731E+02 + 29 0.1661989820E+03 -0.1678470152E+04 0.1900198700E+02 + 29 0.1661727986E+03 -0.1678923238E+04 0.1899543465E+02 + 29 0.1661412155E+03 -0.1678614066E+04 0.1900012748E+02 + 29 0.1661834705E+03 -0.1678615967E+04 0.1899968069E+02 + 29 0.1661873279E+03 -0.1678318042E+04 0.1900183512E+02 + 29 0.1661986850E+03 -0.1678661309E+04 0.1899790340E+02 + 29 0.1661627987E+03 -0.1678953780E+04 0.1899616296E+02 + 29 0.1661946101E+03 -0.1678551487E+04 0.1900058383E+02 + 29 0.1661916882E+03 -0.1678899996E+04 0.1899581862E+02 + 29 0.1662526143E+03 -0.1678218938E+04 0.1900222883E+02 + 29 0.1661718993E+03 -0.1678576741E+04 0.1899894798E+02 + 29 0.1662293320E+03 -0.1678651228E+04 0.1899689394E+02 + 29 0.1661945378E+03 -0.1678375550E+04 0.1900279314E+02 + 29 0.1661671558E+03 -0.1678583992E+04 0.1899816936E+02 + 29 0.1662251276E+03 -0.1678515720E+04 0.1899926647E+02 + 29 0.1662134217E+03 -0.1678227932E+04 0.1900472561E+02 + 29 0.1662525316E+03 -0.1678252832E+04 0.1900046611E+02 + 29 0.1661929136E+03 -0.1678460544E+04 0.1899997003E+02 + 29 0.1662700273E+03 -0.1678005788E+04 0.1900312178E+02 + 29 0.1661770379E+03 -0.1678430079E+04 0.1900191231E+02 + 29 0.1661991459E+03 -0.1678253594E+04 0.1900389059E+02 + 29 0.1661454597E+03 -0.1678649497E+04 0.1899649351E+02 + 29 0.1661334907E+03 -0.1678802521E+04 0.1899699476E+02 + 29 0.1662219251E+03 -0.1678649883E+04 0.1899917357E+02 + 29 0.1661653884E+03 -0.1678801627E+04 0.1899776829E+02 + 29 0.1661587180E+03 -0.1678702102E+04 0.1899535513E+02 + 29 0.1662954648E+03 -0.1678350184E+04 0.1900220021E+02 + 29 0.1662072316E+03 -0.1678258300E+04 0.1900308862E+02 + 29 0.1661585982E+03 -0.1678719217E+04 0.1899695194E+02 + 29 0.1662157526E+03 -0.1678451370E+04 0.1900001869E+02 + 29 0.1661757037E+03 -0.1678540765E+04 0.1900048154E+02 + 29 0.1662083598E+03 -0.1678695245E+04 0.1899886528E+02 + 29 0.1662088172E+03 -0.1678488671E+04 0.1899889981E+02 + 29 0.1662405185E+03 -0.1678251669E+04 0.1900228529E+02 + 29 0.1661485509E+03 -0.1678720051E+04 0.1899636626E+02 + 29 0.1661552096E+03 -0.1678343281E+04 0.1900346673E+02 + 29 0.1662316429E+03 -0.1678283794E+04 0.1899974750E+02 + 29 0.1662353807E+03 -0.1678407451E+04 0.1900001535E+02 + 29 0.1661909485E+03 -0.1678361242E+04 0.1900133336E+02 + 29 0.1662045897E+03 -0.1678467187E+04 0.1899830523E+02 + 29 0.1663158512E+03 -0.1678001204E+04 0.1900213037E+02 + 29 0.1662382000E+03 -0.1678223626E+04 0.1900131786E+02 + 29 0.1662176539E+03 -0.1678207393E+04 0.1900179725E+02 + 29 0.1661783739E+03 -0.1678420537E+04 0.1900066404E+02 + 29 0.1662236196E+03 -0.1678275346E+04 0.1900096811E+02 + 29 0.1662971568E+03 -0.1678242747E+04 0.1900002510E+02 + 29 0.1662267911E+03 -0.1678084426E+04 0.1900291267E+02 + 29 0.1662212457E+03 -0.1678380028E+04 0.1899939576E+02 + 29 0.1662235221E+03 -0.1678542640E+04 0.1899700836E+02 + 29 0.1661866765E+03 -0.1678191082E+04 0.1900348933E+02 + 29 0.1661499654E+03 -0.1678680261E+04 0.1899659986E+02 + 29 0.1662092288E+03 -0.1678281359E+04 0.1899967317E+02 + 29 0.1661562161E+03 -0.1678760063E+04 0.1899678435E+02 + 29 0.1662153416E+03 -0.1678116484E+04 0.1900437358E+02 + 29 0.1662027883E+03 -0.1678324466E+04 0.1900029580E+02 + 29 0.1662899111E+03 -0.1677904729E+04 0.1900293604E+02 + 29 0.1661890075E+03 -0.1678280126E+04 0.1900243413E+02 + 29 0.1661903683E+03 -0.1678678985E+04 0.1899827391E+02 + 29 0.1662641099E+03 -0.1678322653E+04 0.1900103277E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9300000000E+02, Etot,Ep,Ek (eV) = -0.3576779386E+06 -0.3576792876E+06 0.1349023975E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9300000000E+02 0.14495E+03 0.30000E+03 0.32193E+03 0.10000E+03 0.29940E+05 + TOTAL MOMENTUM + 0.94953E+00 -0.86783E+00 0.39518E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8387851543E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726646E+03 -0.411852E-02 0.200480E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.411132E-02 0.726578E+03 -0.269945E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.200248E-01 -0.269960E+00 0.727556E+03 + Pressure Internal(Hartree/bohr^3) + -0.4629385711E-02 0.2621571993E-07 -0.1276498631E-06 + 0.2621571993E-07 -0.4628948731E-02 0.1719839348E-05 + -0.1276498631E-06 0.1719839348E-05 -0.4635183325E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002417866011224 0.997149826537318 0.989684763348802 1 1 1 + 29 0.161011871401797 0.156602679339874 0.989241915135358 1 1 1 + 29 0.161532752331983 0.991654368134181 0.248331827828139 1 1 1 + 29 0.999090325692000 0.167464170534124 0.256987866431809 1 1 1 + 29 0.978265275975280 0.000756426373727 0.481813181385945 1 1 1 + 29 0.168018603523224 0.151941447649689 0.512467335250169 1 1 1 + 29 0.176497841425232 0.995089219591111 0.753306140167542 1 1 1 + 29 0.993111578859472 0.154991504722516 0.739954263326746 1 1 1 + 29 0.992385680516904 0.322854977478135 0.019392975846530 1 1 1 + 29 0.156768769036431 0.484664157418191 0.016631289044780 1 1 1 + 29 0.164322298687619 0.335611600321046 0.284411719665924 1 1 1 + 29 0.006657336474756 0.508630040910459 0.270643955652497 1 1 1 + 29 0.996851716738503 0.331439386250783 0.502418461506247 1 1 1 + 29 0.170754247502261 0.502998468735948 0.530005558732131 1 1 1 + 29 0.180628859390452 0.321325966099487 0.746566337628696 1 1 1 + 29 0.997699204351525 0.494056873729185 0.770843235261044 1 1 1 + 29 0.993844151711514 0.675599926341267 0.006732014488598 1 1 1 + 29 0.168062081253571 0.833682815613662 0.998547318871857 1 1 1 + 29 0.173755388582089 0.668831600476345 0.277051411973970 1 1 1 + 29 0.005768886676441 0.820826321900157 0.263697821667113 1 1 1 + 29 0.000381779302880 0.662909341580809 0.526961096842109 1 1 1 + 29 0.179745895460425 0.826641859052624 0.525014461055636 1 1 1 + 29 0.165886524320038 0.654556291266351 0.779193694018570 1 1 1 + 29 0.003453905284758 0.843847220580313 0.737736983828932 1 1 1 + 29 0.328742249819042 0.005271495909823 0.010924219151810 1 1 1 + 29 0.502064652283367 0.162882696070495 0.980835341563890 1 1 1 + 29 0.500858126787343 0.009925296565777 0.252210757746306 1 1 1 + 29 0.331637439617379 0.162699268395432 0.264558587073012 1 1 1 + 29 0.345793987354950 0.002831907194682 0.495542082057238 1 1 1 + 29 0.510065291993751 0.177119279241321 0.504684135529536 1 1 1 + 29 0.513702925364106 0.005983817207189 0.727439424868682 1 1 1 + 29 0.342883352955673 0.163109834237940 0.737656855382418 1 1 1 + 29 0.328369202176724 0.317505175927202 0.017503188905289 1 1 1 + 29 0.499755589942051 0.504788547982572 0.015706236702574 1 1 1 + 29 0.502192878945853 0.325378659745229 0.238231288518274 1 1 1 + 29 0.330448674456459 0.497540744272868 0.256095830107835 1 1 1 + 29 0.348770937534344 0.328467014704356 0.510203905237933 1 1 1 + 29 0.503095650587190 0.502202249750201 0.506865717820711 1 1 1 + 29 0.498420573815380 0.336314868902425 0.774580041297070 1 1 1 + 29 0.326543521867792 0.498692172862992 0.809177306802623 1 1 1 + 29 0.329978478192910 0.670463519960997 0.028179911543353 1 1 1 + 29 0.507705356585168 0.829405511925896 0.015014999217405 1 1 1 + 29 0.499982397895224 0.666628949201779 0.277066198705302 1 1 1 + 29 0.337008016010394 0.840921060165179 0.252477828510844 1 1 1 + 29 0.332189091926337 0.657160561661520 0.546204993434395 1 1 1 + 29 0.505412544382087 0.825584142212906 0.507371319875135 1 1 1 + 29 0.504008943190013 0.662352689886401 0.775034518437154 1 1 1 + 29 0.344716570975416 0.836162040728935 0.774286564598462 1 1 1 + 29 0.666147147080171 0.999176287415297 0.985440444180967 1 1 1 + 29 0.838782268392213 0.159764600323799 0.985376096300583 1 1 1 + 29 0.823881001422005 0.009193187079223 0.245529037403007 1 1 1 + 29 0.663873984782129 0.166829834923876 0.228745604287553 1 1 1 + 29 0.672688842169779 0.005275670824729 0.492658162946091 1 1 1 + 29 0.826601289673035 0.179828190435874 0.500096912417542 1 1 1 + 29 0.830415038623313 0.000892972110971 0.743979844709788 1 1 1 + 29 0.677230256453663 0.173607577711207 0.740389610552645 1 1 1 + 29 0.677633976876379 0.344740440021933 0.995726059174962 1 1 1 + 29 0.842857743216700 0.498343297486317 0.026898198465329 1 1 1 + 29 0.825458292577411 0.325003796374162 0.259924155670186 1 1 1 + 29 0.668448981863125 0.500760973174902 0.250194904899228 1 1 1 + 29 0.666535383271323 0.346799977766974 0.502157650188527 1 1 1 + 29 0.831177382392084 0.497468565820762 0.482236847543401 1 1 1 + 29 0.834290819143082 0.336371976184301 0.753936770450224 1 1 1 + 29 0.675298642994066 0.505647945185522 0.758490767789786 1 1 1 + 29 0.667351016993117 0.665963633167112 0.007400458098751 1 1 1 + 29 0.825942592792155 0.844491265275110 0.003616432227741 1 1 1 + 29 0.829918066096651 0.665295562827501 0.244990458168566 1 1 1 + 29 0.669717487335625 0.830569555380940 0.260153030280525 1 1 1 + 29 0.664853275377321 0.664309777913817 0.502779531869043 1 1 1 + 29 0.822447368486639 0.827127129915920 0.501981353879728 1 1 1 + 29 0.840192033281543 0.671327289845969 0.757665080486523 1 1 1 + 29 0.662313897381929 0.817658556417518 0.740035022620406 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002417866011224 -0.002850173462681 -0.010315236651198 1 1 1 + 29 0.161011871401797 0.156602679339875 -0.010758084864642 1 1 1 + 29 0.161532752331983 -0.008345631865820 0.248331827828139 1 1 1 + 29 -0.000909674308001 0.167464170534125 0.256987866431809 1 1 1 + 29 -0.021734724024720 0.000756426373726 0.481813181385944 1 1 1 + 29 0.168018603523224 0.151941447649688 0.512467335250168 1 1 1 + 29 0.176497841425232 -0.004910780408889 0.753306140167543 1 1 1 + 29 -0.006888421140527 0.154991504722515 0.739954263326747 1 1 1 + 29 -0.007614319483095 0.322854977478134 0.019392975846531 1 1 1 + 29 0.156768769036432 0.484664157418191 0.016631289044780 1 1 1 + 29 0.164322298687619 0.335611600321046 0.284411719665924 1 1 1 + 29 0.006657336474757 0.508630040910460 0.270643955652497 1 1 1 + 29 -0.003148283261498 0.331439386250784 0.502418461506246 1 1 1 + 29 0.170754247502261 0.502998468735948 0.530005558732132 1 1 1 + 29 0.180628859390452 0.321325966099488 0.746566337628696 1 1 1 + 29 -0.002300795648476 0.494056873729184 0.770843235261044 1 1 1 + 29 -0.006155848288485 0.675599926341266 0.006732014488599 1 1 1 + 29 0.168062081253572 0.833682815613664 -0.001452681128144 1 1 1 + 29 0.173755388582088 0.668831600476345 0.277051411973971 1 1 1 + 29 0.005768886676440 0.820826321900157 0.263697821667112 1 1 1 + 29 0.000381779302881 0.662909341580810 0.526961096842109 1 1 1 + 29 0.179745895460425 0.826641859052624 0.525014461055635 1 1 1 + 29 0.165886524320037 0.654556291266351 0.779193694018570 1 1 1 + 29 0.003453905284756 0.843847220580312 0.737736983828932 1 1 1 + 29 0.328742249819042 0.005271495909822 0.010924219151811 1 1 1 + 29 0.502064652283367 0.162882696070494 -0.019164658436108 1 1 1 + 29 0.500858126787343 0.009925296565776 0.252210757746306 1 1 1 + 29 0.331637439617379 0.162699268395431 0.264558587073012 1 1 1 + 29 0.345793987354950 0.002831907194683 0.495542082057237 1 1 1 + 29 0.510065291993750 0.177119279241320 0.504684135529537 1 1 1 + 29 0.513702925364107 0.005983817207189 0.727439424868682 1 1 1 + 29 0.342883352955673 0.163109834237940 0.737656855382420 1 1 1 + 29 0.328369202176724 0.317505175927202 0.017503188905288 1 1 1 + 29 0.499755589942052 0.504788547982573 0.015706236702575 1 1 1 + 29 0.502192878945853 0.325378659745229 0.238231288518274 1 1 1 + 29 0.330448674456459 0.497540744272868 0.256095830107834 1 1 1 + 29 0.348770937534344 0.328467014704356 0.510203905237933 1 1 1 + 29 0.503095650587191 0.502202249750201 0.506865717820711 1 1 1 + 29 0.498420573815380 0.336314868902425 0.774580041297069 1 1 1 + 29 0.326543521867792 0.498692172862991 0.809177306802622 1 1 1 + 29 0.329978478192910 0.670463519960997 0.028179911543352 1 1 1 + 29 0.507705356585168 0.829405511925895 0.015014999217406 1 1 1 + 29 0.499982397895224 0.666628949201780 0.277066198705302 1 1 1 + 29 0.337008016010393 0.840921060165178 0.252477828510844 1 1 1 + 29 0.332189091926337 0.657160561661518 0.546204993434394 1 1 1 + 29 0.505412544382086 0.825584142212907 0.507371319875135 1 1 1 + 29 0.504008943190012 0.662352689886401 0.775034518437153 1 1 1 + 29 0.344716570975416 0.836162040728935 0.774286564598461 1 1 1 + 29 0.666147147080170 -0.000823712584703 -0.014559555819033 1 1 1 + 29 0.838782268392213 0.159764600323799 -0.014623903699418 1 1 1 + 29 0.823881001422006 0.009193187079223 0.245529037403008 1 1 1 + 29 0.663873984782129 0.166829834923876 0.228745604287553 1 1 1 + 29 0.672688842169780 0.005275670824729 0.492658162946091 1 1 1 + 29 0.826601289673035 0.179828190435873 0.500096912417543 1 1 1 + 29 0.830415038623314 0.000892972110971 0.743979844709787 1 1 1 + 29 0.677230256453664 0.173607577711208 0.740389610552643 1 1 1 + 29 0.677633976876380 0.344740440021933 -0.004273940825038 1 1 1 + 29 0.842857743216701 0.498343297486316 0.026898198465329 1 1 1 + 29 0.825458292577412 0.325003796374162 0.259924155670186 1 1 1 + 29 0.668448981863125 0.500760973174902 0.250194904899229 1 1 1 + 29 0.666535383271323 0.346799977766974 0.502157650188527 1 1 1 + 29 0.831177382392084 0.497468565820762 0.482236847543401 1 1 1 + 29 0.834290819143082 0.336371976184302 0.753936770450226 1 1 1 + 29 0.675298642994066 0.505647945185522 0.758490767789786 1 1 1 + 29 0.667351016993117 0.665963633167112 0.007400458098752 1 1 1 + 29 0.825942592792155 0.844491265275108 0.003616432227741 1 1 1 + 29 0.829918066096651 0.665295562827500 0.244990458168566 1 1 1 + 29 0.669717487335623 0.830569555380941 0.260153030280525 1 1 1 + 29 0.664853275377321 0.664309777913817 0.502779531869043 1 1 1 + 29 0.822447368486638 0.827127129915920 0.501981353879728 1 1 1 + 29 0.840192033281542 0.671327289845968 0.757665080486522 1 1 1 + 29 0.662313897381928 0.817658556417517 0.740035022620405 1 1 1 + Force (-force, eV/Angstrom) + 29 0.334142583471446 0.196464026562275 -0.684980796841124 + 29 -0.063601067857839 -0.657138063184233 -0.521306638600018 + 29 0.062374539785526 -0.359011168023765 -0.573440554018477 + 29 -0.196838354926325 0.354032050040849 0.131319546794678 + 29 -0.937167312105685 0.264100712050829 -0.361645774605585 + 29 0.346490364196558 -0.315391745167183 0.578829874261441 + 29 0.145089226168849 -0.140115548467304 0.278633800225147 + 29 -0.636565200595083 -0.664483319623727 0.021771256617355 + 29 -0.569297408964175 -0.343597612693945 0.473720287596111 + 29 -0.033540276226762 -0.242831605027293 -0.257117237253758 + 29 -0.395477063297826 0.406911694106610 0.509990287777391 + 29 -0.009741031168767 0.217339048172998 0.203738454642505 + 29 -0.284781027673650 -0.220865240242878 -0.540553762854768 + 29 0.056438340957156 0.598868479197974 0.339399111116415 + 29 0.899005980380640 -0.333202997944773 -0.202531680431111 + 29 -0.064656693214701 0.062091487936818 0.358556469926036 + 29 -0.458262185554990 0.241812165372321 0.085914585979532 + 29 0.212162353851122 0.205212357325076 -0.330123043829545 + 29 0.023681401891733 0.145150969295592 0.240043848149584 + 29 0.397119317139883 -0.518488683899169 -0.137711874625199 + 29 -0.192206300180846 -0.137614631849293 0.472568389089921 + 29 0.147732589483577 -0.293665090699265 0.429994584262299 + 29 0.286439426948072 -0.792434726722183 0.025550658897315 + 29 0.340043436190125 0.455239038072100 -0.353490067040177 + 29 -0.676828618616376 0.082227134364445 0.234492790491472 + 29 -0.125717736138264 0.114370493143151 -0.610748017717959 + 29 -0.433993775095324 0.600184402609182 0.271540555966916 + 29 0.242717280005362 -0.298070013572768 0.272270978952517 + 29 0.490417779781971 0.630985357801707 -0.422091556992675 + 29 -0.231967679663120 0.238599325483861 0.385921468627913 + 29 0.333246076763660 0.581983109649922 -0.695522535182118 + 29 0.293125318721210 0.260382721305928 -0.740554306355394 + 29 0.182794725465514 -0.247996358573367 0.105387776552757 + 29 -0.238161890677350 0.269165109761577 -0.301476512547889 + 29 -0.077934037017074 -0.489217601297184 -0.265066813621823 + 29 -0.172365157677282 0.186526123224618 -0.381224653449960 + 29 0.619850670474827 -0.781674374050777 0.398734283009736 + 29 0.334037143373301 0.347135708628790 -0.306984768572793 + 29 -0.289835099650581 -0.432806494754031 0.568261872325899 + 29 -0.481202122003432 0.258362045521161 1.268840486784350 + 29 -0.339024455432275 0.034410602787275 0.315459303261804 + 29 0.206713076900519 -0.408983879000495 0.013684920848494 + 29 0.466963717139812 0.095691804500943 0.905092566390215 + 29 -0.027848272085152 0.329400454409170 -0.374399480797757 + 29 -0.494706903597377 -0.228982895315097 0.718882126833141 + 29 0.744331936901227 -0.562061297630234 0.065795064164001 + 29 0.540415046885129 0.161421884311516 0.530670750709754 + 29 -0.075658251797013 0.078736800530860 0.453459103023372 + 29 0.268736583126266 -0.004866321902451 -0.234706009351189 + 29 0.464456785211857 -0.343095121283824 -0.657282072176614 + 29 -0.417921741341696 0.399282464790106 0.272249986467153 + 29 -0.114795983628443 -0.191039475335690 -0.327878417849584 + 29 0.286206089425524 0.166132995373429 -0.031436226089892 + 29 -0.157507610438152 0.814216053276228 0.139621503021134 + 29 0.250999933693876 0.572828270151418 0.139328877049666 + 29 0.737179107745184 -0.023476248644665 -0.629350404745610 + 29 0.530848872168978 0.734436198708973 -0.234317916351811 + 29 0.113220017087156 -0.088956015934667 0.730145223738262 + 29 -0.413918475000212 -0.367358896012995 0.725802249066705 + 29 0.504938045665888 0.010994991868123 0.003271504533840 + 29 0.412228127953647 0.556899550507120 -0.288583424487631 + 29 -0.359473539843579 -0.427482053730318 -1.106226687694302 + 29 -0.339439251650261 -0.198754108729088 0.063499402500017 + 29 0.108088431726802 0.046771397849936 0.108627048065302 + 29 -0.359581252927537 -0.003911329470951 -0.119196536695815 + 29 -0.441832270738040 0.662449711560714 0.153010428403764 + 29 -0.316032593020329 -0.503236645301364 -0.572149599983534 + 29 0.387041792466906 -0.377673667615114 0.405492789592027 + 29 -0.459327741643436 0.620509191310773 -0.073500335141944 + 29 -0.965585896419654 -0.221593577441347 0.097497296620681 + 29 0.424259340749050 0.323725736443853 -0.182621795320177 + 29 -0.348308382214615 -1.124277291569729 -0.952544102692417 + Velocity (bohr/fs) + 29 0.001405795998797 -0.001059210125427 -0.001671835002197 + 29 0.002935998947740 -0.006745231857446 0.002123808865491 + 29 0.001265978805391 0.003085251690155 0.002991660128733 + 29 -0.003951035139472 -0.000844472595558 -0.001754528303308 + 29 0.001273402014316 0.000636607157360 0.000842639588229 + 29 0.001175248461541 -0.000977748177753 0.002405215426657 + 29 0.000577711523852 0.002075819543783 0.004833783756868 + 29 -0.003815494655363 -0.001748520280535 0.002364197502171 + 29 -0.000757547255288 0.004089039056484 -0.000279132914676 + 29 0.003170802443164 0.000586701267438 -0.001282154902316 + 29 -0.001562814374678 -0.000622972181064 -0.001167964908162 + 29 0.000369253281073 -0.001477046729221 0.001837119210074 + 29 -0.001225759400559 -0.000442575980097 0.000491355749942 + 29 0.003902811520620 0.000366183709717 -0.000621369679702 + 29 -0.005130377220552 -0.004745332103162 0.003018183684521 + 29 0.003607375590910 0.002296274889954 0.001821105212288 + 29 0.000697398169333 -0.002303260333164 0.003574142680749 + 29 0.002313801935043 0.002507058078807 0.001441958825550 + 29 -0.000662505364132 0.000135161783566 -0.000381274630234 + 29 0.003281417041688 -0.000949456595463 -0.000470396089322 + 29 0.001409426921237 0.002023631427549 0.000970777368455 + 29 -0.001163382121897 -0.000918225797626 0.005658209560658 + 29 0.004967048033508 0.002061159264038 0.002856348950878 + 29 0.001404380425976 -0.004030100389851 0.004156912631905 + 29 -0.002422841700317 -0.003577082182216 -0.002539478647206 + 29 -0.001960146091701 0.001619114401947 0.004219259173660 + 29 -0.001967071871058 0.003442907495166 0.003781595004525 + 29 0.002713622128377 -0.000024048149085 -0.003160975811533 + 29 -0.000427406088649 -0.004620186094076 0.001176752257216 + 29 -0.000274746797317 0.000156179023193 0.002866811374818 + 29 -0.000908091857480 0.004499214704725 0.003468454139143 + 29 -0.000960429136700 0.002555343404325 -0.000721241937831 + 29 0.000003209639652 0.001198751587990 -0.000791378931108 + 29 -0.000354904111590 0.005117042658961 0.000089260724797 + 29 -0.001617166244459 -0.000574794731297 0.005306745947193 + 29 -0.000247342322714 -0.003017102518089 -0.000123134157941 + 29 -0.000200383101711 -0.002945947846589 0.002813847476007 + 29 0.004110136008863 0.004850171105692 0.000494487426897 + 29 -0.001603362213340 0.000133454738669 -0.001381007011172 + 29 -0.003049005124193 0.001849527482152 0.002538688321048 + 29 -0.003621701181977 -0.003106344811060 -0.001222828405513 + 29 -0.000123151713580 0.000619925688023 -0.000670268582290 + 29 0.000379052014279 -0.000387452449550 -0.000481660621055 + 29 0.001788029814369 -0.001634653442503 -0.003209141971643 + 29 -0.002497635491319 0.002004073164233 0.003203363626198 + 29 0.001053782474062 -0.004135231068309 0.002011847355584 + 29 0.003306252552188 0.000730350282963 -0.000600985759157 + 29 -0.002079093636809 0.000962719988723 0.001361524098625 + 29 0.001790371419730 -0.001660970365731 0.002170709837012 + 29 -0.000455276366661 0.002143972904501 -0.004227092987336 + 29 0.003471383785453 -0.000363655428086 0.003714259645729 + 29 0.005913491780601 0.001498606692574 -0.003066092709408 + 29 -0.002828567642961 -0.001783728714819 0.001269274344384 + 29 0.001576291923728 0.000346167087724 -0.001179834883575 + 29 0.003528113765939 0.003218975459165 0.000843204029819 + 29 -0.002043217901168 -0.003873159305870 -0.003567119689167 + 29 -0.002190102845242 0.004480442614814 0.000518614521336 + 29 -0.002819523384057 -0.000549591695168 0.000343565145793 + 29 0.004194729590246 0.001701292006376 0.000222817268275 + 29 0.003470051883027 -0.003499165385916 0.004123537091459 + 29 0.001078800957988 -0.001089532985531 -0.003314108640015 + 29 -0.002147974013456 0.001905181452958 0.003697659478394 + 29 0.000520308765059 -0.001746438922398 -0.001235936455492 + 29 0.003016413235542 -0.003348636421600 0.005721108529471 + 29 -0.003206015058480 0.000548594525681 0.006175075721689 + 29 -0.001542380020107 -0.000617301118342 -0.004688649184725 + 29 0.001490460529616 -0.003341223232814 0.002666434764710 + 29 0.001620072341669 -0.003236380159852 -0.003145974052568 + 29 -0.003310663110415 0.000763771877344 0.002954421089376 + 29 -0.004158976245815 0.003134327570705 0.001551251279385 + 29 0.002719396989468 -0.001589177109841 -0.002151544443596 + 29 -0.000205993133592 -0.004561339317140 -0.003278822828380 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459048E+06 + 29 0.1662208671E+03 -0.1678530762E+04 0.1899791741E+02 + 29 0.1662078382E+03 -0.1678760853E+04 0.1899738897E+02 + 29 0.1661550027E+03 -0.1678716766E+04 0.1899869878E+02 + 29 0.1661645563E+03 -0.1678414765E+04 0.1900266749E+02 + 29 0.1661958720E+03 -0.1678533195E+04 0.1900193807E+02 + 29 0.1661517629E+03 -0.1678477491E+04 0.1900168854E+02 + 29 0.1662601251E+03 -0.1678197884E+04 0.1900363804E+02 + 29 0.1662247279E+03 -0.1678624848E+04 0.1899646492E+02 + 29 0.1661821103E+03 -0.1678718920E+04 0.1899804854E+02 + 29 0.1662363971E+03 -0.1678592629E+04 0.1899987877E+02 + 29 0.1661553598E+03 -0.1678679745E+04 0.1900112321E+02 + 29 0.1662013253E+03 -0.1678559628E+04 0.1899843076E+02 + 29 0.1661665823E+03 -0.1678518964E+04 0.1900026151E+02 + 29 0.1661974113E+03 -0.1678476141E+04 0.1900193455E+02 + 29 0.1661709806E+03 -0.1678927442E+04 0.1899540692E+02 + 29 0.1661402091E+03 -0.1678622821E+04 0.1900010044E+02 + 29 0.1661823857E+03 -0.1678620796E+04 0.1899966491E+02 + 29 0.1661892021E+03 -0.1678313870E+04 0.1900184246E+02 + 29 0.1661984486E+03 -0.1678652577E+04 0.1899784252E+02 + 29 0.1661626746E+03 -0.1678959155E+04 0.1899616762E+02 + 29 0.1661948354E+03 -0.1678549105E+04 0.1900059178E+02 + 29 0.1661916334E+03 -0.1678898299E+04 0.1899583285E+02 + 29 0.1662548175E+03 -0.1678203757E+04 0.1900225071E+02 + 29 0.1661715716E+03 -0.1678580767E+04 0.1899897783E+02 + 29 0.1662320227E+03 -0.1678632394E+04 0.1899696062E+02 + 29 0.1661930093E+03 -0.1678382140E+04 0.1900274528E+02 + 29 0.1661674457E+03 -0.1678589549E+04 0.1899815012E+02 + 29 0.1662240851E+03 -0.1678508722E+04 0.1899924776E+02 + 29 0.1662106541E+03 -0.1678229647E+04 0.1900460912E+02 + 29 0.1662554491E+03 -0.1678240518E+04 0.1900055235E+02 + 29 0.1661925295E+03 -0.1678465251E+04 0.1899993909E+02 + 29 0.1662729470E+03 -0.1678008469E+04 0.1900323049E+02 + 29 0.1661774702E+03 -0.1678430813E+04 0.1900192488E+02 + 29 0.1661979309E+03 -0.1678254917E+04 0.1900382713E+02 + 29 0.1661443373E+03 -0.1678654636E+04 0.1899651810E+02 + 29 0.1661329702E+03 -0.1678815574E+04 0.1899708233E+02 + 29 0.1662222070E+03 -0.1678650260E+04 0.1899922029E+02 + 29 0.1661646914E+03 -0.1678793649E+04 0.1899760422E+02 + 29 0.1661575408E+03 -0.1678703379E+04 0.1899531355E+02 + 29 0.1662988943E+03 -0.1678337779E+04 0.1900218973E+02 + 29 0.1662088313E+03 -0.1678259803E+04 0.1900315000E+02 + 29 0.1661582860E+03 -0.1678721981E+04 0.1899692145E+02 + 29 0.1662163705E+03 -0.1678452774E+04 0.1900007874E+02 + 29 0.1661747080E+03 -0.1678552603E+04 0.1900050531E+02 + 29 0.1662094035E+03 -0.1678691252E+04 0.1899886532E+02 + 29 0.1662098302E+03 -0.1678495618E+04 0.1899890041E+02 + 29 0.1662419158E+03 -0.1678252515E+04 0.1900231366E+02 + 29 0.1661490875E+03 -0.1678715849E+04 0.1899643596E+02 + 29 0.1661542886E+03 -0.1678350057E+04 0.1900347713E+02 + 29 0.1662328289E+03 -0.1678286637E+04 0.1899980699E+02 + 29 0.1662339845E+03 -0.1678406243E+04 0.1900000029E+02 + 29 0.1661888993E+03 -0.1678363834E+04 0.1900123349E+02 + 29 0.1662031409E+03 -0.1678471379E+04 0.1899827472E+02 + 29 0.1663174535E+03 -0.1677998126E+04 0.1900214363E+02 + 29 0.1662411605E+03 -0.1678223518E+04 0.1900138454E+02 + 29 0.1662175167E+03 -0.1678198393E+04 0.1900168950E+02 + 29 0.1661792245E+03 -0.1678420344E+04 0.1900067237E+02 + 29 0.1662253138E+03 -0.1678277876E+04 0.1900104388E+02 + 29 0.1662986714E+03 -0.1678230080E+04 0.1900003645E+02 + 29 0.1662292447E+03 -0.1678076249E+04 0.1900290114E+02 + 29 0.1662217190E+03 -0.1678378417E+04 0.1899939708E+02 + 29 0.1662236153E+03 -0.1678536317E+04 0.1899700882E+02 + 29 0.1661856471E+03 -0.1678184970E+04 0.1900337496E+02 + 29 0.1661495720E+03 -0.1678666783E+04 0.1899657791E+02 + 29 0.1662093265E+03 -0.1678268330E+04 0.1899957718E+02 + 29 0.1661553250E+03 -0.1678759831E+04 0.1899673413E+02 + 29 0.1662152470E+03 -0.1678130931E+04 0.1900439010E+02 + 29 0.1662028489E+03 -0.1678334984E+04 0.1900038074E+02 + 29 0.1662944707E+03 -0.1677898656E+04 0.1900305470E+02 + 29 0.1661892755E+03 -0.1678291638E+04 0.1900240113E+02 + 29 0.1661897433E+03 -0.1678673819E+04 0.1899823949E+02 + 29 0.1662693491E+03 -0.1678321275E+04 0.1900111982E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9400000000E+02, Etot,Ep,Ek (eV) = -0.3576781457E+06 -0.3576792675E+06 0.1121733631E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9400000000E+02 0.12053E+03 0.30000E+03 0.31979E+03 0.10000E+03 0.30060E+05 + TOTAL MOMENTUM + 0.87323E+00 -0.79748E+00 0.36332E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7649808595E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726569E+03 0.182320E-01 0.237949E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.182325E-01 0.726512E+03 -0.281684E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.237841E-01 -0.281669E+00 0.727458E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628891419E-02 -0.1161556635E-06 -0.1515603122E-06 + -0.1161556635E-06 -0.4628530105E-02 0.1794531538E-05 + -0.1515603122E-06 0.1794531538E-05 -0.4634558702E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002481135723599 0.997099023107426 0.989574913346547 1 1 1 + 29 0.161149331093761 0.156292489539080 0.989396048325587 1 1 1 + 29 0.161591396303279 0.991800857421924 0.248547257952294 1 1 1 + 29 0.998907316957091 0.167422287223786 0.256863671178836 1 1 1 + 29 0.978331251310781 0.000784289557556 0.481875957847819 1 1 1 + 29 0.168071027908993 0.151898022753650 0.512629635311346 1 1 1 + 29 0.176523787776416 0.995187071699240 0.753641589156917 1 1 1 + 29 0.992937968312092 0.154914549450981 0.740119531301387 1 1 1 + 29 0.992354306139942 0.323048203132305 0.019368470625106 1 1 1 + 29 0.156916976311987 0.484693234143530 0.016544232080050 1 1 1 + 29 0.164252129960725 0.335579684313564 0.284324615127506 1 1 1 + 29 0.006674636612058 0.508559592283267 0.270770420200836 1 1 1 + 29 0.996796503908200 0.331420275848656 0.502458523101001 1 1 1 + 29 0.170935986905103 0.503011372573371 0.529958504579126 1 1 1 + 29 0.180383155988243 0.321106842580055 0.746779736481058 1 1 1 + 29 0.997868002777254 0.494163600848230 0.770966955977567 1 1 1 + 29 0.993879899825974 0.675490749507593 0.006981307469526 1 1 1 + 29 0.168168577596165 0.833798379272515 0.998651717850636 1 1 1 + 29 0.173724305735056 0.668836893780271 0.277022206177544 1 1 1 + 29 0.005919246528775 0.820785636567535 0.263666336996905 1 1 1 + 29 0.000448896662750 0.663004740732009 0.527024098662919 1 1 1 + 29 0.179690571143679 0.826601060078278 0.525406034077885 1 1 1 + 29 0.166116321521055 0.654658017718980 0.779393373469493 1 1 1 + 29 0.003517067700115 0.843655965270075 0.738031677223085 1 1 1 + 29 0.328633912036469 0.005103988411883 0.010743995106740 1 1 1 + 29 0.501974056028057 0.162957456582788 0.981137095911797 1 1 1 + 29 0.500769361601878 0.010081773698615 0.252472626825389 1 1 1 + 29 0.331762380979556 0.162700229088779 0.264334461606752 1 1 1 + 29 0.345770614342699 0.002611886018133 0.495628880345322 1 1 1 + 29 0.510054091317317 0.177124900333141 0.504880769875669 1 1 1 + 29 0.513658218367916 0.006189716572846 0.727689510739397 1 1 1 + 29 0.342836483887935 0.163227265705650 0.737614130377351 1 1 1 + 29 0.328368074566098 0.317562851500276 0.017446686892455 1 1 1 + 29 0.499740691823638 0.505025465748042 0.015715645184559 1 1 1 + 29 0.502117954725653 0.325355254331768 0.238605544520840 1 1 1 + 29 0.330438336162715 0.497398640675593 0.256091206673256 1 1 1 + 29 0.348757254583526 0.328334997630713 0.510396697751571 1 1 1 + 29 0.503285125370287 0.502426168462407 0.506903550315173 1 1 1 + 29 0.498347774587723 0.336324121393366 0.774477412783354 1 1 1 + 29 0.326404595642428 0.498776679905297 0.809341717258923 1 1 1 + 29 0.329811832212242 0.670318314669210 0.028091005621272 1 1 1 + 29 0.507698164882386 0.829437300242402 0.014967936299114 1 1 1 + 29 0.499996824031623 0.666610199121415 0.277022994604523 1 1 1 + 29 0.337091653199644 0.840842473351831 0.252257109905163 1 1 1 + 29 0.332075991024213 0.657255686575370 0.546421696608389 1 1 1 + 29 0.505456520099877 0.825395089776059 0.507511461520624 1 1 1 + 29 0.504159460678109 0.662385645346303 0.774986886228169 1 1 1 + 29 0.344620073932585 0.836206418078421 0.774377119388199 1 1 1 + 29 0.666228820968087 0.999098808365866 0.985594856276135 1 1 1 + 29 0.838757776167617 0.159867051418035 0.985087085344052 1 1 1 + 29 0.824045922140146 0.009173426006978 0.245786185503340 1 1 1 + 29 0.664150753878999 0.166901105911829 0.228534411629192 1 1 1 + 29 0.672554840414167 0.005191268002699 0.492747342938830 1 1 1 + 29 0.826675951697969 0.179838655270992 0.500012859254846 1 1 1 + 29 0.830577932257012 0.001039190101679 0.744037409358289 1 1 1 + 29 0.677129753410825 0.173426991754261 0.740146505600142 1 1 1 + 29 0.677528060970537 0.344944397980024 0.995764818880434 1 1 1 + 29 0.842725372384186 0.498318271145540 0.026914594828124 1 1 1 + 29 0.825656941939185 0.325085758290587 0.259932145084996 1 1 1 + 29 0.668607391347432 0.500597599626487 0.250483522320131 1 1 1 + 29 0.666582847324406 0.346745240474587 0.501928684268759 1 1 1 + 29 0.831079654228057 0.497560462863053 0.482507283106628 1 1 1 + 29 0.834317472615641 0.336291863461197 0.753849588049831 1 1 1 + 29 0.675438655615297 0.505491346411612 0.758890112446800 1 1 1 + 29 0.667203913628775 0.665989261943073 0.007833969008661 1 1 1 + 29 0.825873701618961 0.844457828184417 0.003286618214992 1 1 1 + 29 0.829989830394871 0.665143153542991 0.245183108660459 1 1 1 + 29 0.669790387085982 0.830421161390730 0.259928558492485 1 1 1 + 29 0.664701985410436 0.664341084901953 0.502987114741562 1 1 1 + 29 0.822260027813889 0.827274949150115 0.502088921030334 1 1 1 + 29 0.840315975498937 0.671250864947498 0.757516384508503 1 1 1 + 29 0.662306718261201 0.817453547492007 0.739815486522378 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002481135723599 -0.002900976892573 -0.010425086653453 1 1 1 + 29 0.161149331093761 0.156292489539081 -0.010603951674413 1 1 1 + 29 0.161591396303280 -0.008199142578077 0.248547257952294 1 1 1 + 29 -0.001092683042910 0.167422287223787 0.256863671178836 1 1 1 + 29 -0.021668748689220 0.000784289557555 0.481875957847819 1 1 1 + 29 0.168071027908993 0.151898022753649 0.512629635311346 1 1 1 + 29 0.176523787776416 -0.004812928300760 0.753641589156918 1 1 1 + 29 -0.007062031687908 0.154914549450980 0.740119531301388 1 1 1 + 29 -0.007645693860058 0.323048203132305 0.019368470625106 1 1 1 + 29 0.156916976311987 0.484693234143530 0.016544232080050 1 1 1 + 29 0.164252129960725 0.335579684313564 0.284324615127506 1 1 1 + 29 0.006674636612059 0.508559592283268 0.270770420200836 1 1 1 + 29 -0.003203496091801 0.331420275848657 0.502458523101001 1 1 1 + 29 0.170935986905103 0.503011372573371 0.529958504579128 1 1 1 + 29 0.180383155988244 0.321106842580057 0.746779736481058 1 1 1 + 29 -0.002131997222746 0.494163600848230 0.770966955977567 1 1 1 + 29 -0.006120100174025 0.675490749507593 0.006981307469526 1 1 1 + 29 0.168168577596166 0.833798379272516 -0.001348282149365 1 1 1 + 29 0.173724305735055 0.668836893780271 0.277022206177545 1 1 1 + 29 0.005919246528774 0.820785636567536 0.263666336996905 1 1 1 + 29 0.000448896662752 0.663004740732010 0.527024098662919 1 1 1 + 29 0.179690571143680 0.826601060078278 0.525406034077884 1 1 1 + 29 0.166116321521055 0.654658017718979 0.779393373469493 1 1 1 + 29 0.003517067700113 0.843655965270075 0.738031677223086 1 1 1 + 29 0.328633912036469 0.005103988411882 0.010743995106740 1 1 1 + 29 0.501974056028057 0.162957456582788 -0.018862904088201 1 1 1 + 29 0.500769361601878 0.010081773698614 0.252472626825389 1 1 1 + 29 0.331762380979556 0.162700229088778 0.264334461606752 1 1 1 + 29 0.345770614342699 0.002611886018135 0.495628880345322 1 1 1 + 29 0.510054091317316 0.177124900333141 0.504880769875670 1 1 1 + 29 0.513658218367916 0.006189716572847 0.727689510739396 1 1 1 + 29 0.342836483887934 0.163227265705651 0.737614130377352 1 1 1 + 29 0.328368074566098 0.317562851500276 0.017446686892454 1 1 1 + 29 0.499740691823638 0.505025465748043 0.015715645184560 1 1 1 + 29 0.502117954725653 0.325355254331768 0.238605544520840 1 1 1 + 29 0.330438336162714 0.497398640675593 0.256091206673255 1 1 1 + 29 0.348757254583526 0.328334997630712 0.510396697751571 1 1 1 + 29 0.503285125370288 0.502426168462407 0.506903550315173 1 1 1 + 29 0.498347774587723 0.336324121393366 0.774477412783354 1 1 1 + 29 0.326404595642428 0.498776679905296 0.809341717258922 1 1 1 + 29 0.329811832212242 0.670318314669211 0.028091005621271 1 1 1 + 29 0.507698164882386 0.829437300242401 0.014967936299114 1 1 1 + 29 0.499996824031623 0.666610199121415 0.277022994604523 1 1 1 + 29 0.337091653199643 0.840842473351831 0.252257109905163 1 1 1 + 29 0.332075991024213 0.657255686575368 0.546421696608388 1 1 1 + 29 0.505456520099876 0.825395089776060 0.507511461520623 1 1 1 + 29 0.504159460678108 0.662385645346304 0.774986886228169 1 1 1 + 29 0.344620073932585 0.836206418078421 0.774377119388198 1 1 1 + 29 0.666228820968085 -0.000901191634134 -0.014405143723864 1 1 1 + 29 0.838757776167617 0.159867051418035 -0.014912914655948 1 1 1 + 29 0.824045922140146 0.009173426006979 0.245786185503340 1 1 1 + 29 0.664150753878999 0.166901105911829 0.228534411629193 1 1 1 + 29 0.672554840414169 0.005191268002699 0.492747342938831 1 1 1 + 29 0.826675951697969 0.179838655270991 0.500012859254846 1 1 1 + 29 0.830577932257013 0.001039190101679 0.744037409358288 1 1 1 + 29 0.677129753410826 0.173426991754263 0.740146505600141 1 1 1 + 29 0.677528060970538 0.344944397980025 -0.004235181119566 1 1 1 + 29 0.842725372384187 0.498318271145540 0.026914594828124 1 1 1 + 29 0.825656941939186 0.325085758290587 0.259932145084996 1 1 1 + 29 0.668607391347432 0.500597599626487 0.250483522320132 1 1 1 + 29 0.666582847324406 0.346745240474587 0.501928684268759 1 1 1 + 29 0.831079654228058 0.497560462863053 0.482507283106629 1 1 1 + 29 0.834317472615641 0.336291863461198 0.753849588049832 1 1 1 + 29 0.675438655615296 0.505491346411612 0.758890112446800 1 1 1 + 29 0.667203913628774 0.665989261943073 0.007833969008662 1 1 1 + 29 0.825873701618961 0.844457828184415 0.003286618214992 1 1 1 + 29 0.829989830394871 0.665143153542990 0.245183108660460 1 1 1 + 29 0.669790387085981 0.830421161390730 0.259928558492485 1 1 1 + 29 0.664701985410437 0.664341084901953 0.502987114741562 1 1 1 + 29 0.822260027813888 0.827274949150115 0.502088921030334 1 1 1 + 29 0.840315975498936 0.671250864947497 0.757516384508503 1 1 1 + 29 0.662306718261201 0.817453547492006 0.739815486522377 1 1 1 + Force (-force, eV/Angstrom) + 29 0.344872487977744 0.196098980274641 -0.700095082222997 + 29 -0.050285310625154 -0.689542534078563 -0.524587972609162 + 29 0.063557479357751 -0.346052287535273 -0.571512196184211 + 29 -0.214140892557039 0.348212540529405 0.132193919917502 + 29 -0.942912872272253 0.273680938943902 -0.367243962010805 + 29 0.351122842975727 -0.317652109166128 0.589946823057548 + 29 0.152242456031111 -0.130815078567278 0.304336333296955 + 29 -0.664653051500677 -0.676605502078805 0.032025769278630 + 29 -0.579372387594164 -0.327103328641630 0.471748885404418 + 29 -0.017782644560585 -0.240438864149543 -0.274140835240652 + 29 -0.397266478148325 0.412380908398788 0.503797744741695 + 29 -0.007644225106660 0.214546469653993 0.206562844394395 + 29 -0.294477186275122 -0.222079139499309 -0.541509591159696 + 29 0.068327692562903 0.605621459567877 0.332338953562292 + 29 0.891367207414918 -0.352198291260271 -0.198563283415208 + 29 -0.058022396153954 0.067070975825064 0.364301792675981 + 29 -0.460851549849966 0.236390392692059 0.094948803539644 + 29 0.223817204993030 0.215914754708565 -0.336980645810274 + 29 0.017564403817761 0.146269456017840 0.234336743558927 + 29 0.405837719946361 -0.526940735542265 -0.144625901454085 + 29 -0.197070944221130 -0.127973846160487 0.476672910616338 + 29 0.145469905388835 -0.297845851682955 0.449028936748859 + 29 0.314285116631329 -0.792275402242928 0.032618382659038 + 29 0.345462310806702 0.441995584128436 -0.346441541401949 + 29 -0.705148648883219 0.068138688823026 0.216729527554239 + 29 -0.129401795477844 0.116530362981838 -0.604628240427539 + 29 -0.445120158023270 0.609016242213918 0.283775665041753 + 29 0.253578288336319 -0.293116751437486 0.258610138280316 + 29 0.490221616227522 0.616942479862824 -0.421900382346712 + 29 -0.230995503660186 0.241426340868226 0.398201037773385 + 29 0.336911284545104 0.605608485542309 -0.689608761625125 + 29 0.290113122152413 0.272151471869337 -0.750420789104055 + 29 0.183035210053535 -0.244308168856100 0.103514026864553 + 29 -0.239193043015787 0.291877354556608 -0.308899318079823 + 29 -0.084126069903574 -0.496312256517095 -0.248959006272665 + 29 -0.176381559757235 0.179647289402676 -0.386304225078402 + 29 0.626453027442673 -0.798934666205397 0.409459992589527 + 29 0.354137113085802 0.369525094224576 -0.312140487719624 + 29 -0.296487272787951 -0.438619696670468 0.556162081497657 + 29 -0.497589404102770 0.277512507130837 1.283105794455100 + 29 -0.356084582894012 0.019682263307978 0.300586608980889 + 29 0.209017353795625 -0.410226864995880 0.014951399985871 + 29 0.471621044020908 0.095384041816510 0.906075822268966 + 29 -0.021233695278084 0.324153015692653 -0.391199223767514 + 29 -0.510808396584252 -0.225058824154379 0.728578580538669 + 29 0.755506955650850 -0.580716326430685 0.071227883518708 + 29 0.554372917747307 0.168099511513431 0.524117748547394 + 29 -0.090396400836349 0.086884582300210 0.459101306863459 + 29 0.273590840973982 -0.012906232760344 -0.231218240633323 + 29 0.467404063765790 -0.337059014952061 -0.681691240461936 + 29 -0.399654647907337 0.407213882891329 0.291900735252183 + 29 -0.095745174113752 -0.187398029009758 -0.339639514491684 + 29 0.279157111252430 0.161197878900819 -0.023453337648852 + 29 -0.147372558943759 0.820357602298944 0.135640862198032 + 29 0.269192459353039 0.590491895269522 0.147241319749091 + 29 0.725237995510738 -0.041348381748224 -0.645869518337714 + 29 0.530594630593789 0.758160516210344 -0.237938951428022 + 29 0.098946070858642 -0.097953576005445 0.734366995477616 + 29 -0.406399087499183 -0.369178620215670 0.726962043181238 + 29 0.521521291538187 -0.005470558754847 0.016143996615961 + 29 0.415241569412964 0.561011937524831 -0.304386680566660 + 29 -0.372146058852817 -0.424188945153226 -1.106871137603085 + 29 -0.334815168958755 -0.204412686268606 0.060518235021781 + 29 0.117372696220795 0.027558528610115 0.128959522788456 + 29 -0.374813866692431 0.000233357167686 -0.101667206701664 + 29 -0.451950697432061 0.666439871814844 0.141528894920674 + 29 -0.314414071674056 -0.517512064547083 -0.572047037475112 + 29 0.390367650744751 -0.392965057948203 0.388761716833745 + 29 -0.480287303714503 0.631441279118216 -0.058614943243904 + 29 -0.985028607591414 -0.213784681930558 0.102994305300830 + 29 0.436033026918742 0.323906256606894 -0.191361205732692 + 29 -0.351362384962566 -1.143123719121380 -0.978507964041515 + Velocity (bohr/fs) + 29 0.001199133205955 -0.001027992909928 -0.001346538582727 + 29 0.002715325167303 -0.006016801891378 0.002096845630451 + 29 0.001146725123612 0.002933961355413 0.002908472089062 + 29 -0.003576380330133 -0.000873182023525 -0.001649567655205 + 29 0.001429756749447 0.000511312143501 0.000875165323530 + 29 0.000984584517185 -0.000811873957823 0.002050662228414 + 29 0.000490265082740 0.001946015471244 0.004364384376880 + 29 -0.003329174966102 -0.001423107057205 0.002166466882048 + 29 -0.000538403649222 0.003852210178192 -0.000386842864305 + 29 0.002922612133538 0.000606011534022 -0.001105790030433 + 29 -0.001327852070152 -0.000685629138393 -0.001213528592410 + 29 0.000341921299753 -0.001417606983495 0.001632732858871 + 29 -0.001047325400772 -0.000345958981837 0.000600788800438 + 29 0.003571447261968 0.000170859947689 -0.000663838991497 + 29 -0.004963884873170 -0.004268949632479 0.002830439332897 + 29 0.003333865101302 0.002093635198065 0.001574972339813 + 29 0.000767807944130 -0.002183685836406 0.003261513028289 + 29 0.002067505907795 0.002247249505819 0.001417730713977 + 29 -0.000614851250617 0.000084155533721 -0.000415898176142 + 29 0.002906696968328 -0.000729078918478 -0.000393653285760 + 29 0.001349564031591 0.001897293063179 0.000761927375064 + 29 -0.001110097961366 -0.000762861895705 0.005081678677754 + 29 0.004484475982996 0.002113428486874 0.002618397024189 + 29 0.001196937894780 -0.003829207427498 0.003918644518178 + 29 -0.002037514153060 -0.003309822543224 -0.002397173146088 + 29 -0.001767222629458 0.001456979425439 0.004046943126101 + 29 -0.001687673643938 0.002999251753328 0.003400706890101 + 29 0.002426834795943 0.000059287752342 -0.002979606501908 + 29 -0.000528022261636 -0.004420076501417 0.001198229469388 + 29 -0.000188884064760 0.000077511952327 0.002528061324169 + 29 -0.000927261726488 0.003973499124624 0.003379953047436 + 29 -0.000963417946531 0.002276308211133 -0.000457889287233 + 29 -0.000047419536039 0.001170034282221 -0.000756434600351 + 29 -0.000260606943135 0.004627859484388 0.000166117125372 + 29 -0.001464666719497 -0.000392825715595 0.004950316397788 + 29 -0.000179412075303 -0.002824636886119 -0.000007541218271 + 29 -0.000355854226174 -0.002491159618251 0.002476046721387 + 29 0.003684506482694 0.004361044759192 0.000539926843029 + 29 -0.001393557657894 0.000242697206714 -0.001424653674088 + 29 -0.002668784255241 0.001626852168914 0.001982942880182 + 29 -0.003234436943032 -0.002863724880870 -0.001209210699490 + 29 -0.000170479262605 0.000682816624051 -0.000620253323248 + 29 0.000219304566958 -0.000382570693093 -0.000692263963278 + 29 0.001650847338474 -0.001593047252006 -0.002845384043209 + 29 -0.002158121578348 0.001905257241239 0.002746185906678 + 29 0.000762439094480 -0.003644987406222 0.001831022433870 + 29 0.002889351226960 0.000626183896898 -0.000697837890810 + 29 -0.001888857885081 0.000862414549203 0.001126268649943 + 29 0.001571569816049 -0.001524811330201 0.002060115372057 + 29 -0.000546932643997 0.002065027943226 -0.003702440222157 + 29 0.003304500729577 -0.000445426077900 0.003337575768726 + 29 0.005466431262909 0.001430072111491 -0.002727355229438 + 29 -0.002678705765050 -0.001685204327197 0.001174652523986 + 29 0.001491375459420 0.000093236872766 -0.001122756077557 + 29 0.003172467644392 0.002799664004774 0.000735866568293 + 29 -0.002080093029249 -0.003552435396429 -0.003104374444389 + 29 -0.002159943704587 0.003914242352758 0.000541889475355 + 29 -0.002621758199496 -0.000479612882714 0.000114259998222 + 29 0.003969992956991 0.001665747255768 0.000004850164993 + 29 0.003049372440344 -0.003218235149150 0.003788909534166 + 29 0.000878021437852 -0.001155747284830 -0.002965669727897 + 29 -0.001874321107524 0.001869075756134 0.003704708788752 + 29 0.000571260188537 -0.001550334887073 -0.001153516593940 + 29 0.002742541468682 -0.003089297879964 0.005227833006751 + 29 -0.002846805247106 0.000504937816674 0.005708378400370 + 29 -0.001295150701195 -0.000750580555788 -0.004351756954695 + 29 0.001457280646361 -0.002931701084963 0.002609324009107 + 29 0.001382611976716 -0.002869735538467 -0.003002076062447 + 29 -0.002914772343698 0.000529906552446 0.002734774204720 + 29 -0.003555590714225 0.002941953804031 0.001398766463550 + 29 0.002382026377957 -0.001550416546291 -0.001926846768819 + 29 -0.000093073176969 -0.003881944582484 -0.002748985212878 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459051E+06 + 29 0.1662218596E+03 -0.1678531015E+04 0.1899792209E+02 + 29 0.1662097137E+03 -0.1678753777E+04 0.1899736422E+02 + 29 0.1661540528E+03 -0.1678712206E+04 0.1899865038E+02 + 29 0.1661641145E+03 -0.1678409837E+04 0.1900262478E+02 + 29 0.1661960084E+03 -0.1678539674E+04 0.1900199557E+02 + 29 0.1661506851E+03 -0.1678473333E+04 0.1900160179E+02 + 29 0.1662631787E+03 -0.1678190236E+04 0.1900365183E+02 + 29 0.1662270779E+03 -0.1678614101E+04 0.1899655057E+02 + 29 0.1661810022E+03 -0.1678724008E+04 0.1899806346E+02 + 29 0.1662381802E+03 -0.1678574114E+04 0.1899994160E+02 + 29 0.1661547486E+03 -0.1678692214E+04 0.1900113660E+02 + 29 0.1661999613E+03 -0.1678560454E+04 0.1899838695E+02 + 29 0.1661666909E+03 -0.1678524812E+04 0.1900028817E+02 + 29 0.1661958540E+03 -0.1678479038E+04 0.1900186276E+02 + 29 0.1661694374E+03 -0.1678934391E+04 0.1899540941E+02 + 29 0.1661392821E+03 -0.1678627120E+04 0.1900004123E+02 + 29 0.1661814264E+03 -0.1678625867E+04 0.1899965462E+02 + 29 0.1661907965E+03 -0.1678306156E+04 0.1900181655E+02 + 29 0.1661983325E+03 -0.1678652001E+04 0.1899784175E+02 + 29 0.1661625784E+03 -0.1678962288E+04 0.1899616965E+02 + 29 0.1661951283E+03 -0.1678550128E+04 0.1900061696E+02 + 29 0.1661914393E+03 -0.1678890828E+04 0.1899580892E+02 + 29 0.1662568688E+03 -0.1678197065E+04 0.1900230434E+02 + 29 0.1661711369E+03 -0.1678578069E+04 0.1899896334E+02 + 29 0.1662347740E+03 -0.1678623589E+04 0.1899708956E+02 + 29 0.1661912250E+03 -0.1678373069E+04 0.1900261367E+02 + 29 0.1661675980E+03 -0.1678589087E+04 0.1899809447E+02 + 29 0.1662232074E+03 -0.1678510262E+04 0.1899928080E+02 + 29 0.1662081807E+03 -0.1678237442E+04 0.1900454738E+02 + 29 0.1662580009E+03 -0.1678230803E+04 0.1900063126E+02 + 29 0.1661921364E+03 -0.1678464930E+04 0.1899988880E+02 + 29 0.1662752399E+03 -0.1678005043E+04 0.1900326839E+02 + 29 0.1661776374E+03 -0.1678424101E+04 0.1900188647E+02 + 29 0.1661967671E+03 -0.1678257379E+04 0.1900376080E+02 + 29 0.1661435165E+03 -0.1678663490E+04 0.1899655784E+02 + 29 0.1661322543E+03 -0.1678812465E+04 0.1899706020E+02 + 29 0.1662223058E+03 -0.1678648345E+04 0.1899925696E+02 + 29 0.1661643394E+03 -0.1678799041E+04 0.1899754387E+02 + 29 0.1661565312E+03 -0.1678712210E+04 0.1899532253E+02 + 29 0.1663020925E+03 -0.1678337513E+04 0.1900224760E+02 + 29 0.1662103970E+03 -0.1678261595E+04 0.1900319379E+02 + 29 0.1661579011E+03 -0.1678717781E+04 0.1899684856E+02 + 29 0.1662167311E+03 -0.1678450478E+04 0.1900010216E+02 + 29 0.1661735996E+03 -0.1678551202E+04 0.1900043934E+02 + 29 0.1662104582E+03 -0.1678694220E+04 0.1899889882E+02 + 29 0.1662105276E+03 -0.1678494343E+04 0.1899883304E+02 + 29 0.1662429243E+03 -0.1678251133E+04 0.1900230149E+02 + 29 0.1661495976E+03 -0.1678710045E+04 0.1899648747E+02 + 29 0.1661534252E+03 -0.1678356517E+04 0.1900348269E+02 + 29 0.1662334791E+03 -0.1678277210E+04 0.1899975946E+02 + 29 0.1662331181E+03 -0.1678423693E+04 0.1900009211E+02 + 29 0.1661873055E+03 -0.1678380141E+04 0.1900122236E+02 + 29 0.1662019974E+03 -0.1678480378E+04 0.1899826726E+02 + 29 0.1663182187E+03 -0.1677983902E+04 0.1900206722E+02 + 29 0.1662438505E+03 -0.1678224600E+04 0.1900144483E+02 + 29 0.1662175466E+03 -0.1678199097E+04 0.1900165045E+02 + 29 0.1661801759E+03 -0.1678427745E+04 0.1900073174E+02 + 29 0.1662264145E+03 -0.1678270442E+04 0.1900103218E+02 + 29 0.1662999583E+03 -0.1678227955E+04 0.1900010056E+02 + 29 0.1662316335E+03 -0.1678080066E+04 0.1900296228E+02 + 29 0.1662222769E+03 -0.1678386585E+04 0.1899943797E+02 + 29 0.1662233270E+03 -0.1678524517E+04 0.1899696951E+02 + 29 0.1661849261E+03 -0.1678192216E+04 0.1900334309E+02 + 29 0.1661497050E+03 -0.1678674622E+04 0.1899667811E+02 + 29 0.1662096784E+03 -0.1678267711E+04 0.1899954976E+02 + 29 0.1661545343E+03 -0.1678761163E+04 0.1899670274E+02 + 29 0.1662149193E+03 -0.1678136343E+04 0.1900434514E+02 + 29 0.1662026734E+03 -0.1678339043E+04 0.1900041582E+02 + 29 0.1662983028E+03 -0.1677890720E+04 0.1900312289E+02 + 29 0.1661890085E+03 -0.1678284211E+04 0.1900225541E+02 + 29 0.1661893410E+03 -0.1678677559E+04 0.1899825921E+02 + 29 0.1662743128E+03 -0.1678331668E+04 0.1900124854E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9500000000E+02, Etot,Ep,Ek (eV) = -0.3576783044E+06 -0.3576792525E+06 0.9481175371E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9500000000E+02 0.10187E+03 0.30000E+03 0.31750E+03 0.10000E+03 0.30162E+05 + TOTAL MOMENTUM + 0.80910E+00 -0.73812E+00 0.33651E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.6835050349E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726513E+03 0.293343E-01 0.223365E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.293218E-01 0.726463E+03 -0.281401E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.223493E-01 -0.281384E+00 0.727384E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628536484E-02 -0.1868459918E-06 -0.1423442023E-06 + -0.1868459918E-06 -0.4628217446E-02 0.1792721081E-05 + -0.1423442023E-06 0.1792721081E-05 -0.4634089233E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002534901598145 0.997049494269838 0.989487629786961 1 1 1 + 29 0.161276887559350 0.156015438541898 0.989548893823576 1 1 1 + 29 0.161644672881937 0.991940723217610 0.248757628818759 1 1 1 + 29 0.998741270416980 0.167378947833173 0.256746369343245 1 1 1 + 29 0.978404820455823 0.000806330518252 0.481941305792954 1 1 1 + 29 0.168114699124839 0.151862208625461 0.512767552677583 1 1 1 + 29 0.176545691373362 0.995279151002987 0.753945087055879 1 1 1 + 29 0.992786650866331 0.154852609252968 0.740271434582399 1 1 1 + 29 0.992333132237218 0.323230953789114 0.019336341961181 1 1 1 + 29 0.157054016434045 0.484723304237921 0.016469401127015 1 1 1 + 29 0.164192700119585 0.335544682810778 0.284234058797616 1 1 1 + 29 0.006690708046654 0.508491682248959 0.270882988122962 1 1 1 + 29 0.996749497616917 0.331405620600487 0.502506417126430 1 1 1 + 29 0.171102821309063 0.503015144693348 0.529908372549305 1 1 1 + 29 0.180144383456790 0.320909315953121 0.746980714605655 1 1 1 + 29 0.998024590102589 0.494261212849299 0.771073811578077 1 1 1 + 29 0.993919089885970 0.675386798264882 0.007209500754870 1 1 1 + 29 0.168263870150901 0.833902147514043 0.998754874978279 1 1 1 + 29 0.173695379004648 0.668839814069491 0.276990524384207 1 1 1 + 29 0.006052580751462 0.820755163684613 0.263640190734477 1 1 1 + 29 0.000513496961720 0.663094517678099 0.527072643187114 1 1 1 + 29 0.179637549727187 0.826567403613262 0.525758419996530 1 1 1 + 29 0.166324209871648 0.654762562214523 0.779577027952194 1 1 1 + 29 0.003570726608967 0.843473489341369 0.738310674298234 1 1 1 + 29 0.328543388121627 0.004948456716156 0.010573272445418 1 1 1 + 29 0.501892171080585 0.163024897488437 0.981427814979246 1 1 1 + 29 0.500693409577888 0.010218024002171 0.252708622026336 1 1 1 + 29 0.331874299069935 0.162705054889258 0.264122371987800 1 1 1 + 29 0.345742452300303 0.002400507042463 0.495717503130376 1 1 1 + 29 0.510046856879729 0.177126844419892 0.505054244295656 1 1 1 + 29 0.513612424475756 0.006371631338155 0.727934250781318 1 1 1 + 29 0.342789323214638 0.163332002272467 0.737589820284219 1 1 1 + 29 0.328364574022651 0.317619371454652 0.017392446703780 1 1 1 + 29 0.499730154663974 0.505240227786161 0.015730556288383 1 1 1 + 29 0.502049927246818 0.325340319894449 0.238956015990813 1 1 1 + 29 0.330431163810078 0.497265059274601 0.256094726071725 1 1 1 + 29 0.348736206106666 0.328223877139165 0.510566399054103 1 1 1 + 29 0.503455258991473 0.502627888395221 0.506944763236168 1 1 1 + 29 0.498284562371789 0.336338556187449 0.774371471667676 1 1 1 + 29 0.326283048110475 0.498850953887049 0.809467610101698 1 1 1 + 29 0.329662796645517 0.670184019968378 0.028002882815573 1 1 1 + 29 0.507688717782692 0.829472154934328 0.014924193986553 1 1 1 + 29 0.500003802054980 0.666591610242786 0.276964851099993 1 1 1 + 29 0.337169138966723 0.840765578506256 0.252061263624818 1 1 1 + 29 0.331978458925504 0.657346515063825 0.546607035690150 1 1 1 + 29 0.505486958555984 0.825228390876617 0.507639381985519 1 1 1 + 29 0.504290944317985 0.662413805531877 0.774932354807558 1 1 1 + 29 0.344532218152816 0.836246212522723 0.774451450590888 1 1 1 + 29 0.666300532538013 0.999027465592928 0.985742045550810 1 1 1 + 29 0.838728887681313 0.159966147371403 0.984834058190527 1 1 1 + 29 0.824203521205835 0.009149713424921 0.246017659272179 1 1 1 + 29 0.664407509321388 0.166969410183803 0.228346318847327 1 1 1 + 29 0.672427400071566 0.005111194620971 0.492830132348936 1 1 1 + 29 0.826746848149229 0.179837290369120 0.499932540666530 1 1 1 + 29 0.830724671957547 0.001166219752145 0.744087575746617 1 1 1 + 29 0.677027239051327 0.173260859465431 0.739935129411620 1 1 1 + 29 0.677423166035742 0.345122470682773 0.995805391920248 1 1 1 + 29 0.842601859209720 0.498296487194562 0.026914926155656 1 1 1 + 29 0.825845764505873 0.325166373564730 0.259924865735470 1 1 1 + 29 0.668746601086347 0.500446872925104 0.250749602136682 1 1 1 + 29 0.666621078299864 0.346687176652685 0.501723475450272 1 1 1 + 29 0.830994448361228 0.497650987904507 0.482779217772133 1 1 1 + 29 0.834346574226102 0.336220663258822 0.753767895352456 1 1 1 + 29 0.675566315466856 0.505346429233199 0.759256123758454 1 1 1 + 29 0.667073168359379 0.666012915176349 0.008236166024864 1 1 1 + 29 0.825816185882803 0.844418008496428 0.002979333996951 1 1 1 + 29 0.830060296913801 0.665009428346818 0.245372463810670 1 1 1 + 29 0.669852430479035 0.830289468747208 0.259713525646421 1 1 1 + 29 0.664568793144412 0.664361496875540 0.503179903448976 1 1 1 + 29 0.822100342281357 0.827414265063574 0.502186133615475 1 1 1 + 29 0.840424519425552 0.671175968950537 0.757382989671204 1 1 1 + 29 0.662304813425418 0.817279678024067 0.739632570545572 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002534901598145 -0.002950505730162 -0.010512370213039 1 1 1 + 29 0.161276887559350 0.156015438541899 -0.010451106176423 1 1 1 + 29 0.161644672881937 -0.008059276782390 0.248757628818759 1 1 1 + 29 -0.001258729583021 0.167378947833173 0.256746369343245 1 1 1 + 29 -0.021595179544178 0.000806330518251 0.481941305792954 1 1 1 + 29 0.168114699124838 0.151862208625460 0.512767552677583 1 1 1 + 29 0.176545691373362 -0.004720848997013 0.753945087055879 1 1 1 + 29 -0.007213349133669 0.154852609252967 0.740271434582400 1 1 1 + 29 -0.007666867762781 0.323230953789113 0.019336341961181 1 1 1 + 29 0.157054016434046 0.484723304237921 0.016469401127015 1 1 1 + 29 0.164192700119585 0.335544682810779 0.284234058797616 1 1 1 + 29 0.006690708046654 0.508491682248960 0.270882988122961 1 1 1 + 29 -0.003250502383084 0.331405620600488 0.502506417126430 1 1 1 + 29 0.171102821309063 0.503015144693348 0.529908372549306 1 1 1 + 29 0.180144383456791 0.320909315953122 0.746980714605655 1 1 1 + 29 -0.001975409897411 0.494261212849298 0.771073811578078 1 1 1 + 29 -0.006080910114029 0.675386798264881 0.007209500754871 1 1 1 + 29 0.168263870150902 0.833902147514044 -0.001245125021722 1 1 1 + 29 0.173695379004647 0.668839814069491 0.276990524384207 1 1 1 + 29 0.006052580751461 0.820755163684613 0.263640190734477 1 1 1 + 29 0.000513496961721 0.663094517678101 0.527072643187114 1 1 1 + 29 0.179637549727187 0.826567403613262 0.525758419996529 1 1 1 + 29 0.166324209871648 0.654762562214523 0.779577027952193 1 1 1 + 29 0.003570726608966 0.843473489341369 0.738310674298234 1 1 1 + 29 0.328543388121627 0.004948456716156 0.010573272445418 1 1 1 + 29 0.501892171080585 0.163024897488436 -0.018572185020752 1 1 1 + 29 0.500693409577889 0.010218024002170 0.252708622026337 1 1 1 + 29 0.331874299069934 0.162705054889257 0.264122371987800 1 1 1 + 29 0.345742452300303 0.002400507042465 0.495717503130375 1 1 1 + 29 0.510046856879728 0.177126844419892 0.505054244295657 1 1 1 + 29 0.513612424475757 0.006371631338155 0.727934250781317 1 1 1 + 29 0.342789323214638 0.163332002272467 0.737589820284221 1 1 1 + 29 0.328364574022650 0.317619371454652 0.017392446703779 1 1 1 + 29 0.499730154663975 0.505240227786162 0.015730556288383 1 1 1 + 29 0.502049927246819 0.325340319894449 0.238956015990814 1 1 1 + 29 0.330431163810077 0.497265059274601 0.256094726071724 1 1 1 + 29 0.348736206106666 0.328223877139164 0.510566399054102 1 1 1 + 29 0.503455258991474 0.502627888395221 0.506944763236168 1 1 1 + 29 0.498284562371789 0.336338556187450 0.774371471667676 1 1 1 + 29 0.326283048110476 0.498850953887048 0.809467610101697 1 1 1 + 29 0.329662796645517 0.670184019968379 0.028002882815572 1 1 1 + 29 0.507688717782691 0.829472154934326 0.014924193986554 1 1 1 + 29 0.500003802054980 0.666591610242786 0.276964851099993 1 1 1 + 29 0.337169138966722 0.840765578506256 0.252061263624818 1 1 1 + 29 0.331978458925504 0.657346515063823 0.546607035690150 1 1 1 + 29 0.505486958555984 0.825228390876618 0.507639381985519 1 1 1 + 29 0.504290944317984 0.662413805531877 0.774932354807557 1 1 1 + 29 0.344532218152816 0.836246212522723 0.774451450590888 1 1 1 + 29 0.666300532538012 -0.000972534407072 -0.014257954449189 1 1 1 + 29 0.838728887681314 0.159966147371402 -0.015165941809473 1 1 1 + 29 0.824203521205835 0.009149713424922 0.246017659272179 1 1 1 + 29 0.664407509321388 0.166969410183803 0.228346318847328 1 1 1 + 29 0.672427400071568 0.005111194620971 0.492830132348936 1 1 1 + 29 0.826746848149230 0.179837290369119 0.499932540666531 1 1 1 + 29 0.830724671957547 0.001166219752145 0.744087575746616 1 1 1 + 29 0.677027239051328 0.173260859465433 0.739935129411618 1 1 1 + 29 0.677423166035743 0.345122470682773 -0.004194608079752 1 1 1 + 29 0.842601859209721 0.498296487194562 0.026914926155656 1 1 1 + 29 0.825845764505873 0.325166373564730 0.259924865735469 1 1 1 + 29 0.668746601086347 0.500446872925104 0.250749602136683 1 1 1 + 29 0.666621078299864 0.346687176652685 0.501723475450273 1 1 1 + 29 0.830994448361229 0.497650987904508 0.482779217772134 1 1 1 + 29 0.834346574226102 0.336220663258823 0.753767895352458 1 1 1 + 29 0.675566315466855 0.505346429233199 0.759256123758454 1 1 1 + 29 0.667073168359378 0.666012915176350 0.008236166024865 1 1 1 + 29 0.825816185882803 0.844418008496426 0.002979333996951 1 1 1 + 29 0.830060296913801 0.665009428346818 0.245372463810670 1 1 1 + 29 0.669852430479033 0.830289468747209 0.259713525646421 1 1 1 + 29 0.664568793144412 0.664361496875540 0.503179903448976 1 1 1 + 29 0.822100342281356 0.827414265063575 0.502186133615474 1 1 1 + 29 0.840424519425551 0.671175968950536 0.757382989671204 1 1 1 + 29 0.662304813425418 0.817279678024066 0.739632570545571 1 1 1 + Force (-force, eV/Angstrom) + 29 0.353914451402079 0.195374146648935 -0.712349103008840 + 29 -0.037673167653741 -0.718936099750233 -0.526897409477153 + 29 0.063035064830439 -0.332876146882735 -0.567298120324088 + 29 -0.227901836322295 0.343038374829834 0.132934899570541 + 29 -0.947836842076140 0.282717940631351 -0.373659933540455 + 29 0.353765691891705 -0.320455201249918 0.599712121703563 + 29 0.158981605251725 -0.121089697212383 0.329840588366438 + 29 -0.688892851053409 -0.687616277609677 0.040673308890349 + 29 -0.588604322638354 -0.312653938520736 0.469428782941013 + 29 -0.004641831132261 -0.239606043791606 -0.288377259466874 + 29 -0.397020034662167 0.416951104833529 0.498655150459626 + 29 -0.006341016246640 0.212315503404719 0.207930610992016 + 29 -0.302166809761511 -0.223371946660944 -0.542576334243456 + 29 0.077801216154420 0.608885300805484 0.321850462268445 + 29 0.883153766068849 -0.364895968663019 -0.192467376031727 + 29 -0.052647720341383 0.072052117358358 0.368265438666546 + 29 -0.462656868269095 0.232973380274048 0.101450485922514 + 29 0.235975153220638 0.226369723508600 -0.341781234973427 + 29 0.012279932907919 0.147537914444848 0.229080456170121 + 29 0.413403516817694 -0.534055193541536 -0.150255820543936 + 29 -0.200414905658778 -0.118967538109837 0.480727114719551 + 29 0.144169146620290 -0.300775522018990 0.466014407832422 + 29 0.337563846011464 -0.791247006636306 0.039380419462962 + 29 0.350442673461842 0.429823024273183 -0.340262166957779 + 29 -0.727567507427802 0.056205858008980 0.201127083110675 + 29 -0.135364026111350 0.120206910477517 -0.595803066484029 + 29 -0.453798025538355 0.617168357455409 0.296363698852423 + 29 0.265322589932774 -0.288544594586778 0.243897127549672 + 29 0.490035590209622 0.603045321181379 -0.421957989570721 + 29 -0.230233861831621 0.244920784468235 0.409676820565666 + 29 0.339655384029262 0.625979339318767 -0.682850895792031 + 29 0.284781185333648 0.284129295600790 -0.757761435932921 + 29 0.181864392782098 -0.240348481747819 0.101651751524537 + 29 -0.241836647889124 0.313458729113861 -0.313744570297842 + 29 -0.090786479112705 -0.502845889272105 -0.232831193732761 + 29 -0.179487517467504 0.173409982993764 -0.390101552359315 + 29 0.632387731587579 -0.813685503901720 0.416168954507909 + 29 0.372070278718928 0.388728798793503 -0.315713354254607 + 29 -0.302042541035872 -0.442129042655917 0.545394803873697 + 29 -0.512444457178084 0.295271061382950 1.295607198282034 + 29 -0.368423059449690 0.007701065351117 0.287865104385121 + 29 0.210716919135769 -0.410748092224539 0.016225776226835 + 29 0.473909213489302 0.096474138608821 0.905899567112600 + 29 -0.015618160181695 0.320349001723577 -0.403326421692217 + 29 -0.526155663642632 -0.219284044473130 0.736691063250218 + 29 0.765797491386516 -0.596909373568419 0.074149128844263 + 29 0.566736667484876 0.172243332260300 0.518612595261080 + 29 -0.103516276688902 0.094232740888177 0.462217102269203 + 29 0.277539718503473 -0.021559460295889 -0.228884175807313 + 29 0.469798624902141 -0.330024606216630 -0.700155680814182 + 29 -0.386094891322556 0.415289175541607 0.307801366024440 + 29 -0.080251797324054 -0.183537512410233 -0.351111845026216 + 29 0.272152728760185 0.160043483677304 -0.016158337842600 + 29 -0.136669381982802 0.824051274511110 0.132415767961890 + 29 0.283737167654565 0.606112870643719 0.153823420659002 + 29 0.714576208554653 -0.058307899246953 -0.658877761649591 + 29 0.528976645631186 0.777232884680204 -0.240537315326768 + 29 0.087174000190668 -0.106674493537340 0.736303707316657 + 29 -0.399848117715247 -0.372118055858974 0.724359076126602 + 29 0.537701342010685 -0.022420137823446 0.028163825246964 + 29 0.414725667651920 0.563197865498967 -0.318892695198097 + 29 -0.383713698770880 -0.419891066500264 -1.108938089313913 + 29 -0.329553904343802 -0.208947844067208 0.056460998298953 + 29 0.126432596208859 0.010032983375971 0.146159664007195 + 29 -0.387463011384896 0.004788263007147 -0.084293946648299 + 29 -0.457734691722471 0.667840783822826 0.130874644004394 + 29 -0.313573439448773 -0.529180024905311 -0.570978302799520 + 29 0.391215758501791 -0.407209902066543 0.372073403329622 + 29 -0.499003648395276 0.639352493203147 -0.045137457502720 + 29 -1.000318694202705 -0.205312211439131 0.110659730705579 + 29 0.445935463128916 0.324866882202524 -0.201714539645486 + 29 -0.353751922554273 -1.159047754854350 -1.002196630674692 + Velocity (bohr/fs) + 29 0.001014223875459 -0.001006343655542 -0.001052156367000 + 29 0.002527414248373 -0.005378863094650 0.002087642902829 + 29 0.001044742165824 0.002811600672801 0.002851535231403 + 29 -0.003251792192733 -0.000904362058240 -0.001564662771515 + 29 0.001585673331803 0.000396756365630 0.000913060202110 + 29 0.000814640003507 -0.000663882468864 0.001735184378052 + 29 0.000411137933348 0.001837441063803 0.003955187369640 + 29 -0.002896850774394 -0.001129746582499 0.001996796370276 + 29 -0.000337344878329 0.003656780401629 -0.000488390818015 + 29 0.002710372942898 0.000627692539193 -0.000946587637304 + 29 -0.001120262760908 -0.000749707886874 -0.001262633341675 + 29 0.000318661031843 -0.001372140979906 0.001455159190001 + 29 -0.000887715210634 -0.000258917005617 0.000706320084308 + 29 0.003288111513713 -0.000009547691419 -0.000705322298353 + 29 -0.004843346937330 -0.003855326856121 0.002675924866327 + 29 0.003103518481310 0.001920152548234 0.001357703510097 + 29 0.000838844918653 -0.002087648053335 0.002994066918784 + 29 0.001851638870606 0.002020558190457 0.001407062739699 + 29 -0.000573672916800 0.000037357107226 -0.000449289123156 + 29 0.002579330318666 -0.000528753654234 -0.000323902643499 + 29 0.001305052277934 0.001791622684023 0.000573496564081 + 29 -0.001068327937538 -0.000623937717217 0.004580821803223 + 29 0.004063988742474 0.002176520002442 0.002415525107689 + 29 0.001012588538762 -0.003667538374158 0.003724806853844 + 29 -0.001689419776114 -0.003083136888480 -0.002278288458056 + 29 -0.001600428904197 0.001316917330623 0.003914638530605 + 29 -0.001439114872046 0.002608834861975 0.003069980371454 + 29 0.002176324916793 0.000135292515943 -0.002829505080960 + 29 -0.000624568082509 -0.004262981762625 0.001226547106726 + 29 -0.000111235134150 0.000004598174038 0.002230162685342 + 29 -0.000952428127216 0.003510553174676 0.003320562830002 + 29 -0.000971871428502 0.002031724019558 -0.000215753726391 + 29 -0.000094346940954 0.001150795391130 -0.000729050069346 + 29 -0.000174937499176 0.004203234840588 0.000239913616732 + 29 -0.001332581071924 -0.000225820204562 0.004652150615617 + 29 -0.000117019564165 -0.002665302838436 0.000100296986276 + 29 -0.000503579621917 -0.002084781825924 0.002179527694885 + 29 0.003312686180641 0.003934949047642 0.000586900975125 + 29 -0.001208176530147 0.000346515820686 -0.001471896786875 + 29 -0.002332583556159 0.001427839501840 0.001480517210971 + 29 -0.002896012588573 -0.002656509703888 -0.001201427537638 + 29 -0.000215916610373 0.000745947833031 -0.000578861134989 + 29 0.000072494296813 -0.000380893593866 -0.000891634024276 + 29 0.001534305204484 -0.001564727996925 -0.002525950086536 + 29 -0.001855825280483 0.001826276698825 0.002341378474254 + 29 0.000496051125551 -0.003213702571189 0.001676024909286 + 29 0.002521550900961 0.000533018673799 -0.000790504156074 + 29 -0.001722892465897 0.000773845415231 0.000915978912956 + 29 0.001379622327046 -0.001407700966451 0.001971902528332 + 29 -0.000636135942064 0.002005053489511 -0.003238703291923 + 29 0.003169599120467 -0.000526259349346 0.003008797595537 + 29 0.005087984146155 0.001375959849331 -0.002430956996840 + 29 -0.002557518145791 -0.001605427282847 0.001093577724172 + 29 0.001420739547267 -0.000140854725894 -0.001077071178795 + 29 0.002862317570628 0.002428040015228 0.000640047325430 + 29 -0.002125783317048 -0.003276921957480 -0.002695356452078 + 29 -0.002147209213698 0.003413683043866 0.000568078234964 + 29 -0.002454305104873 -0.000415999858217 -0.000097373705836 + 29 0.003788890283210 0.001645446410234 -0.000196048537475 + 29 0.002678333212069 -0.002977262010295 0.003503620670152 + 29 0.000698645296581 -0.001225933539237 -0.002661035682814 + 29 -0.001631777764633 0.001847996131803 0.003737923360294 + 29 0.000620971301936 -0.001378988838407 -0.001084689618701 + 29 0.002506782642617 -0.002866873058134 0.004804631241746 + 29 -0.002531722661853 0.000467040168864 0.005313481478142 + 29 -0.001074025184504 -0.000879646724993 -0.004068760242541 + 29 0.001436682711907 -0.002571063321925 0.002575010777714 + 29 0.001172743258530 -0.002547726752367 -0.002886014436156 + 29 -0.002564695275175 0.000315266741684 0.002547612662815 + 29 -0.003019282877271 0.002783101111824 0.001266183100571 + 29 0.002084649848710 -0.001525828494407 -0.001730562282956 + 29 0.000011216066985 -0.003277812743278 -0.002272749511024 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459055E+06 + 29 0.1662225533E+03 -0.1678527619E+04 0.1899790265E+02 + 29 0.1662117163E+03 -0.1678759323E+04 0.1899742248E+02 + 29 0.1661533259E+03 -0.1678717421E+04 0.1899866890E+02 + 29 0.1661639090E+03 -0.1678412911E+04 0.1900262852E+02 + 29 0.1661960224E+03 -0.1678539278E+04 0.1900200827E+02 + 29 0.1661498656E+03 -0.1678475363E+04 0.1900157512E+02 + 29 0.1662658552E+03 -0.1678181659E+04 0.1900365649E+02 + 29 0.1662292224E+03 -0.1678607945E+04 0.1899665879E+02 + 29 0.1661798749E+03 -0.1678721954E+04 0.1899803662E+02 + 29 0.1662400300E+03 -0.1678567515E+04 0.1900008056E+02 + 29 0.1661540312E+03 -0.1678695828E+04 0.1900109284E+02 + 29 0.1661987046E+03 -0.1678564228E+04 0.1899835890E+02 + 29 0.1661667154E+03 -0.1678529366E+04 0.1900030439E+02 + 29 0.1661944811E+03 -0.1678488391E+04 0.1900183002E+02 + 29 0.1661676995E+03 -0.1678929441E+04 0.1899534275E+02 + 29 0.1661384062E+03 -0.1678628114E+04 0.1899998249E+02 + 29 0.1661804734E+03 -0.1678625370E+04 0.1899961363E+02 + 29 0.1661921198E+03 -0.1678296668E+04 0.1900177960E+02 + 29 0.1661982693E+03 -0.1678655400E+04 0.1899786662E+02 + 29 0.1661625307E+03 -0.1678966215E+04 0.1899619208E+02 + 29 0.1661953067E+03 -0.1678550126E+04 0.1900063366E+02 + 29 0.1661913707E+03 -0.1678889384E+04 0.1899583007E+02 + 29 0.1662586089E+03 -0.1678187837E+04 0.1900233623E+02 + 29 0.1661708804E+03 -0.1678577487E+04 0.1899896534E+02 + 29 0.1662373126E+03 -0.1678621932E+04 0.1899724081E+02 + 29 0.1661899487E+03 -0.1678383527E+04 0.1900262047E+02 + 29 0.1661678930E+03 -0.1678597180E+04 0.1899810180E+02 + 29 0.1662220976E+03 -0.1678506787E+04 0.1899927810E+02 + 29 0.1662058634E+03 -0.1678248902E+04 0.1900451294E+02 + 29 0.1662602879E+03 -0.1678226732E+04 0.1900073047E+02 + 29 0.1661918982E+03 -0.1678468297E+04 0.1899987736E+02 + 29 0.1662768410E+03 -0.1677993329E+04 0.1900322909E+02 + 29 0.1661779266E+03 -0.1678422719E+04 0.1900189285E+02 + 29 0.1661956982E+03 -0.1678257053E+04 0.1900369093E+02 + 29 0.1661426070E+03 -0.1678660240E+04 0.1899652805E+02 + 29 0.1661316645E+03 -0.1678810517E+04 0.1899704612E+02 + 29 0.1662223617E+03 -0.1678650232E+04 0.1899930170E+02 + 29 0.1661644271E+03 -0.1678817069E+04 0.1899757589E+02 + 29 0.1661555281E+03 -0.1678719440E+04 0.1899532119E+02 + 29 0.1663048915E+03 -0.1678336494E+04 0.1900229620E+02 + 29 0.1662113632E+03 -0.1678242846E+04 0.1900310864E+02 + 29 0.1661577578E+03 -0.1678720087E+04 0.1899683307E+02 + 29 0.1662170697E+03 -0.1678452808E+04 0.1900015413E+02 + 29 0.1661726742E+03 -0.1678555996E+04 0.1900041735E+02 + 29 0.1662113995E+03 -0.1678695453E+04 0.1899891163E+02 + 29 0.1662111322E+03 -0.1678493476E+04 0.1899878442E+02 + 29 0.1662436797E+03 -0.1678247139E+04 0.1900227643E+02 + 29 0.1661500314E+03 -0.1678698717E+04 0.1899650904E+02 + 29 0.1661526817E+03 -0.1678359871E+04 0.1900347500E+02 + 29 0.1662342457E+03 -0.1678276432E+04 0.1899976267E+02 + 29 0.1662318654E+03 -0.1678420564E+04 0.1900004319E+02 + 29 0.1661856149E+03 -0.1678383691E+04 0.1900113839E+02 + 29 0.1662008963E+03 -0.1678483831E+04 0.1899823352E+02 + 29 0.1663190074E+03 -0.1677985538E+04 0.1900208767E+02 + 29 0.1662459158E+03 -0.1678216522E+04 0.1900143835E+02 + 29 0.1662177439E+03 -0.1678211741E+04 0.1900168495E+02 + 29 0.1661809310E+03 -0.1678427687E+04 0.1900073747E+02 + 29 0.1662273192E+03 -0.1678261273E+04 0.1900100924E+02 + 29 0.1663008693E+03 -0.1678223728E+04 0.1900012103E+02 + 29 0.1662335083E+03 -0.1678073189E+04 0.1900295596E+02 + 29 0.1662223908E+03 -0.1678384941E+04 0.1899940673E+02 + 29 0.1662232481E+03 -0.1678528923E+04 0.1899703452E+02 + 29 0.1661841868E+03 -0.1678196082E+04 0.1900328615E+02 + 29 0.1661497349E+03 -0.1678670434E+04 0.1899669408E+02 + 29 0.1662103745E+03 -0.1678278112E+04 0.1899959502E+02 + 29 0.1661538913E+03 -0.1678762909E+04 0.1899669744E+02 + 29 0.1662143709E+03 -0.1678134441E+04 0.1900425397E+02 + 29 0.1662022153E+03 -0.1678334532E+04 0.1900039797E+02 + 29 0.1663015315E+03 -0.1677881262E+04 0.1900316944E+02 + 29 0.1661890429E+03 -0.1678289779E+04 0.1900221849E+02 + 29 0.1661889531E+03 -0.1678679511E+04 0.1899827703E+02 + 29 0.1662781067E+03 -0.1678320307E+04 0.1900123908E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9600000000E+02, Etot,Ep,Ek (eV) = -0.3576784258E+06 -0.3576792429E+06 0.8171165791E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9600000000E+02 0.87799E+02 0.30000E+03 0.31510E+03 0.10000E+03 0.30250E+05 + TOTAL MOMENTUM + 0.75587E+00 -0.68890E+00 0.31425E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5962407046E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726504E+03 0.404440E-01 0.248839E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.404482E-01 0.726456E+03 -0.281334E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.249040E-01 -0.281343E+00 0.727359E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628481800E-02 -0.2576781008E-06 -0.1585965799E-06 + -0.2576781008E-06 -0.4628175859E-02 0.1792377629E-05 + -0.1585965799E-06 0.1792377629E-05 -0.4633926829E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002580143081027 0.997000785007919 0.989420847921715 1 1 1 + 29 0.161396054338907 0.155767411167474 0.989701738240897 1 1 1 + 29 0.161693382820788 0.992075322615944 0.248964803291207 1 1 1 + 29 0.998589880777862 0.167334004449429 0.256634560333554 1 1 1 + 29 0.978486042900809 0.000823020453420 0.482009655663417 1 1 1 + 29 0.168150552120515 0.151833215317663 0.512883715338565 1 1 1 + 29 0.176563922584227 0.995366440563017 0.754220740356781 1 1 1 + 29 0.992655181102111 0.154804264900988 0.740411918717115 1 1 1 + 29 0.992321374924503 0.323405173790383 0.019296956407997 1 1 1 + 29 0.157181559772517 0.484754508760592 0.016405624900494 1 1 1 + 29 0.164142771210387 0.335506498699896 0.284139729925750 1 1 1 + 29 0.006705743932091 0.508425645473567 0.270983496627342 1 1 1 + 29 0.996709846179783 0.331395000671114 0.502561948321120 1 1 1 + 29 0.171256968534287 0.503010440538817 0.529855225463068 1 1 1 + 29 0.179910354082297 0.320730490047559 0.747171567499981 1 1 1 + 29 0.998170964648887 0.494351043911108 0.771165762138551 1 1 1 + 29 0.993961786893216 0.675286955727934 0.007419723475249 1 1 1 + 29 0.168349332433362 0.833995623817637 0.998857751597667 1 1 1 + 29 0.173668304450828 0.668840540537715 0.276956417553532 1 1 1 + 29 0.006171037760440 0.820734020249578 0.263618908496789 1 1 1 + 29 0.000576294351240 0.663179636858737 0.527108074766240 1 1 1 + 29 0.179586282210514 0.826540152002579 0.526076795838519 1 1 1 + 29 0.166513043384686 0.654870487075150 0.779747074605160 1 1 1 + 29 0.003615915417873 0.843297944431207 0.738577094205154 1 1 1 + 29 0.328468992838974 0.004803016167683 0.010410389294725 1 1 1 + 29 0.501817824016181 0.163086012523948 0.981710309615764 1 1 1 + 29 0.500628876878569 0.010336445129549 0.252922158705808 1 1 1 + 29 0.331974831291692 0.162713436187140 0.263920142104410 1 1 1 + 29 0.345709644731472 0.002195738686863 0.495808481502527 1 1 1 + 29 0.510043232672641 0.177125349201554 0.505207328714581 1 1 1 + 29 0.513565243439699 0.006532412698767 0.728175734972914 1 1 1 + 29 0.342741610927216 0.163425600246049 0.737582537934860 1 1 1 + 29 0.328358864527238 0.317675190810534 0.017339933360204 1 1 1 + 29 0.499723614628032 0.505435780654135 0.015750775317726 1 1 1 + 29 0.501987869708249 0.325333210025527 0.239286750835277 1 1 1 + 29 0.330426912848695 0.497138456906343 0.256105892986322 1 1 1 + 29 0.348708095725381 0.328131483648846 0.510715842196995 1 1 1 + 29 0.503608505949930 0.502810293620815 0.506989489203063 1 1 1 + 29 0.498229833797281 0.336357947865551 0.774261885499682 1 1 1 + 29 0.326176891543299 0.498916063940054 0.809558506816286 1 1 1 + 29 0.329529126824988 0.670058989275549 0.027915082678831 1 1 1 + 29 0.507677087353514 0.829510118803979 0.014883174671016 1 1 1 + 29 0.500003900840728 0.666573016730917 0.276892434186839 1 1 1 + 29 0.337241430292710 0.840689726421081 0.251887239432112 1 1 1 + 29 0.331894827514543 0.657433965586798 0.546764540581624 1 1 1 + 29 0.505504944034945 0.825081371861471 0.507756878929838 1 1 1 + 29 0.504405611550086 0.662437678010520 0.774871134081002 1 1 1 + 29 0.344451887169969 0.836281959969590 0.774511244585544 1 1 1 + 29 0.666363498098210 0.998961390231557 0.985883598529932 1 1 1 + 29 0.838695677315368 0.160062782412249 0.984612847660165 1 1 1 + 29 0.824355334727068 0.009122053180168 0.246226758496412 1 1 1 + 29 0.664647436985300 0.167035425515130 0.228178450828866 1 1 1 + 29 0.672305178461500 0.005034548054900 0.492907473620871 1 1 1 + 29 0.826814642643402 0.179824905196152 0.499855145597504 1 1 1 + 29 0.830857348375727 0.001276212549537 0.744131130373717 1 1 1 + 29 0.676922236910988 0.173107102436568 0.739751829247951 1 1 1 + 29 0.677318452899540 0.345277637756221 0.995848001587256 1 1 1 + 29 0.842485785968765 0.498277661722267 0.026900336565923 1 1 1 + 29 0.826026809010552 0.325246384859147 0.259903438039009 1 1 1 + 29 0.668868847126630 0.500306962764998 0.250996551394446 1 1 1 + 29 0.666651048267282 0.346625566265530 0.501539033447052 1 1 1 + 29 0.830920361976814 0.497740862100317 0.483054620715898 1 1 1 + 29 0.834378091113323 0.336157248171499 0.753690758837599 1 1 1 + 29 0.675683364827038 0.505211485591496 0.759593646233826 1 1 1 + 29 0.666956769801306 0.666034853862225 0.008612012849805 1 1 1 + 29 0.825768856527160 0.844371958092202 0.002690836737100 1 1 1 + 29 0.830130077693531 0.664892169325952 0.245560163005096 1 1 1 + 29 0.669904868921579 0.830172455262522 0.259505964423654 1 1 1 + 29 0.664451622834729 0.664371860875320 0.503360157227939 1 1 1 + 29 0.821965288924142 0.827546632250074 0.502274326017104 1 1 1 + 29 0.840519476597341 0.671101915341030 0.757262981286621 1 1 1 + 29 0.662307813160641 0.817133571216838 0.739482691768733 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002580143081027 -0.002999214992080 -0.010579152078285 1 1 1 + 29 0.161396054338907 0.155767411167475 -0.010298261759103 1 1 1 + 29 0.161693382820788 -0.007924677384057 0.248964803291207 1 1 1 + 29 -0.001410119222139 0.167334004449430 0.256634560333555 1 1 1 + 29 -0.021513957099192 0.000823020453420 0.482009655663416 1 1 1 + 29 0.168150552120515 0.151833215317662 0.512883715338565 1 1 1 + 29 0.176563922584228 -0.004633559436982 0.754220740356782 1 1 1 + 29 -0.007344818897888 0.154804264900988 0.740411918717116 1 1 1 + 29 -0.007678625075496 0.323405173790383 0.019296956407998 1 1 1 + 29 0.157181559772517 0.484754508760591 0.016405624900494 1 1 1 + 29 0.164142771210387 0.335506498699896 0.284139729925750 1 1 1 + 29 0.006705743932091 0.508425645473568 0.270983496627341 1 1 1 + 29 -0.003290153820218 0.331395000671115 0.502561948321120 1 1 1 + 29 0.171256968534287 0.503010440538817 0.529855225463069 1 1 1 + 29 0.179910354082297 0.320730490047561 0.747171567499981 1 1 1 + 29 -0.001829035351113 0.494351043911108 0.771165762138551 1 1 1 + 29 -0.006038213106783 0.675286955727933 0.007419723475250 1 1 1 + 29 0.168349332433364 0.833995623817639 -0.001142248402333 1 1 1 + 29 0.173668304450827 0.668840540537715 0.276956417553532 1 1 1 + 29 0.006171037760439 0.820734020249578 0.263618908496788 1 1 1 + 29 0.000576294351241 0.663179636858739 0.527108074766239 1 1 1 + 29 0.179586282210514 0.826540152002579 0.526076795838518 1 1 1 + 29 0.166513043384685 0.654870487075150 0.779747074605160 1 1 1 + 29 0.003615915417871 0.843297944431207 0.738577094205154 1 1 1 + 29 0.328468992838974 0.004803016167682 0.010410389294725 1 1 1 + 29 0.501817824016180 0.163086012523948 -0.018289690384235 1 1 1 + 29 0.500628876878569 0.010336445129548 0.252922158705808 1 1 1 + 29 0.331974831291692 0.162713436187139 0.263920142104410 1 1 1 + 29 0.345709644731472 0.002195738686865 0.495808481502527 1 1 1 + 29 0.510043232672640 0.177125349201553 0.505207328714581 1 1 1 + 29 0.513565243439700 0.006532412698767 0.728175734972913 1 1 1 + 29 0.342741610927216 0.163425600246049 0.737582537934862 1 1 1 + 29 0.328358864527238 0.317675190810534 0.017339933360203 1 1 1 + 29 0.499723614628033 0.505435780654136 0.015750775317726 1 1 1 + 29 0.501987869708250 0.325333210025527 0.239286750835278 1 1 1 + 29 0.330426912848695 0.497138456906343 0.256105892986321 1 1 1 + 29 0.348708095725381 0.328131483648845 0.510715842196994 1 1 1 + 29 0.503608505949931 0.502810293620815 0.506989489203063 1 1 1 + 29 0.498229833797281 0.336357947865552 0.774261885499682 1 1 1 + 29 0.326176891543299 0.498916063940053 0.809558506816285 1 1 1 + 29 0.329529126824988 0.670058989275549 0.027915082678830 1 1 1 + 29 0.507677087353514 0.829510118803978 0.014883174671016 1 1 1 + 29 0.500003900840728 0.666573016730917 0.276892434186839 1 1 1 + 29 0.337241430292709 0.840689726421081 0.251887239432112 1 1 1 + 29 0.331894827514543 0.657433965586796 0.546764540581624 1 1 1 + 29 0.505504944034945 0.825081371861472 0.507756878929838 1 1 1 + 29 0.504405611550086 0.662437678010521 0.774871134081001 1 1 1 + 29 0.344451887169968 0.836281959969589 0.774511244585543 1 1 1 + 29 0.666363498098209 -0.001038609768443 -0.014116401470068 1 1 1 + 29 0.838695677315369 0.160062782412248 -0.015387152339836 1 1 1 + 29 0.824355334727069 0.009122053180168 0.246226758496412 1 1 1 + 29 0.664647436985300 0.167035425515130 0.228178450828867 1 1 1 + 29 0.672305178461501 0.005034548054900 0.492907473620871 1 1 1 + 29 0.826814642643403 0.179824905196151 0.499855145597504 1 1 1 + 29 0.830857348375727 0.001276212549538 0.744131130373716 1 1 1 + 29 0.676922236910989 0.173107102436570 0.739751829247949 1 1 1 + 29 0.677318452899541 0.345277637756221 -0.004151998412744 1 1 1 + 29 0.842485785968765 0.498277661722266 0.026900336565923 1 1 1 + 29 0.826026809010552 0.325246384859148 0.259903438039008 1 1 1 + 29 0.668868847126630 0.500306962764998 0.250996551394447 1 1 1 + 29 0.666651048267282 0.346625566265530 0.501539033447053 1 1 1 + 29 0.830920361976814 0.497740862100317 0.483054620715899 1 1 1 + 29 0.834378091113323 0.336157248171500 0.753690758837600 1 1 1 + 29 0.675683364827037 0.505211485591495 0.759593646233826 1 1 1 + 29 0.666956769801305 0.666034853862225 0.008612012849806 1 1 1 + 29 0.825768856527160 0.844371958092201 0.002690836737100 1 1 1 + 29 0.830130077693531 0.664892169325951 0.245560163005097 1 1 1 + 29 0.669904868921578 0.830172455262522 0.259505964423654 1 1 1 + 29 0.664451622834729 0.664371860875320 0.503360157227939 1 1 1 + 29 0.821965288924142 0.827546632250074 0.502274326017104 1 1 1 + 29 0.840519476597341 0.671101915341029 0.757262981286621 1 1 1 + 29 0.662307813160641 0.817133571216837 0.739482691768732 1 1 1 + Force (-force, eV/Angstrom) + 29 0.362571480365249 0.194382023384272 -0.723222306977592 + 29 -0.027254626483390 -0.743147753738151 -0.529358629714033 + 29 0.062892410386570 -0.321333211278304 -0.562664115028911 + 29 -0.240604689620008 0.337596707098644 0.134115402313507 + 29 -0.951446686162911 0.290040826698085 -0.379354008374316 + 29 0.356471948620798 -0.322669013449135 0.608250169462244 + 29 0.164625979493208 -0.112515989739628 0.349879666060953 + 29 -0.710573311048426 -0.696260731489546 0.047442140092901 + 29 -0.596713314906051 -0.298731796204291 0.467714376165450 + 29 0.006990829991414 -0.238452921379096 -0.301031059046663 + 29 -0.396795763845062 0.420732058773205 0.493260116539918 + 29 -0.004020402494989 0.211056474553303 0.209686997645949 + 29 -0.310379657224203 -0.223826997011168 -0.541919628683694 + 29 0.087190533384815 0.611103024825113 0.313316860711403 + 29 0.875326995193276 -0.377580559591443 -0.187928591384360 + 29 -0.046696356091811 0.077083732513838 0.373156829458697 + 29 -0.462372428817515 0.230261251040772 0.107024677476792 + 29 0.245280146030087 0.234356326320155 -0.345957096818975 + 29 0.006932398326383 0.149880705483330 0.224835722676044 + 29 0.419939141113875 -0.541041125732683 -0.155139527101744 + 29 -0.202832080750335 -0.110304541950719 0.484252451735044 + 29 0.143599715161037 -0.303285307045760 0.480804484962959 + 29 0.359199117762021 -0.787827661953117 0.047607640399258 + 29 0.355886858662529 0.417517288540678 -0.335543181375335 + 29 -0.748358725408749 0.046837263772590 0.184786352529746 + 29 -0.137783345065453 0.120899447934453 -0.588953166121627 + 29 -0.462122960021140 0.624520185764198 0.306562296460291 + 29 0.273801569220816 -0.282571020366360 0.231049681977747 + 29 0.489893640038189 0.588073589844676 -0.421894750832154 + 29 -0.226537289537263 0.248412027729999 0.419139227853164 + 29 0.342296490317571 0.645525703528190 -0.677293177357497 + 29 0.280035400248380 0.293579660327066 -0.763777825202846 + 29 0.180846039086366 -0.237199042822281 0.100482223507465 + 29 -0.242000733813875 0.333376436873853 -0.317901501240717 + 29 -0.095467259211419 -0.507376405876687 -0.217659534416633 + 29 -0.182111047773790 0.166834495614089 -0.393196305572391 + 29 0.637834294884069 -0.825598051611079 0.422503130533964 + 29 0.388880804776339 0.406516475606955 -0.318162944461981 + 29 -0.308868784382584 -0.446094003491954 0.533732393503370 + 29 -0.523715565523727 0.310159390741389 1.306773600130483 + 29 -0.379749567111629 -0.002788518343827 0.274102969716894 + 29 0.212506122653507 -0.409971885862626 0.018079340782469 + 29 0.475638686529626 0.096706715041553 0.904550233137502 + 29 -0.009714149339765 0.315451970289113 -0.415527751949856 + 29 -0.537940199499792 -0.215109354853563 0.743572717097795 + 29 0.771222329971633 -0.610699052912500 0.077561873680572 + 29 0.576408848768823 0.176316164403879 0.512282290365875 + 29 -0.114258344756884 0.101219870960037 0.464555145270309 + 29 0.279506032842271 -0.028423119106398 -0.225919611387293 + 29 0.469614463597148 -0.323208352700369 -0.717719665826814 + 29 -0.372230207465465 0.421618917743915 0.322089903268840 + 29 -0.065240833164373 -0.180166622048761 -0.360806727933031 + 29 0.265551012271623 0.158233741150469 -0.010530227957226 + 29 -0.127832966925410 0.826429496622268 0.128928994776086 + 29 0.296580203714511 0.618252141988255 0.159850555833346 + 29 0.702707148850638 -0.074368286442084 -0.672699025647561 + 29 0.526969162069391 0.794608099009683 -0.242719317193897 + 29 0.076912110050382 -0.114320307134176 0.737905127725331 + 29 -0.392161810036559 -0.373156521489662 0.722968596837128 + 29 0.551124782729880 -0.035533544301895 0.038389176223653 + 29 0.412684927557077 0.564611767906155 -0.331916578677694 + 29 -0.393009613836189 -0.412786093159312 -1.107636021949796 + 29 -0.325784258677771 -0.212329954527272 0.053263582952465 + 29 0.135534856646905 -0.002117199920233 0.162322792751496 + 29 -0.397910353175514 0.011119370459159 -0.070725669651429 + 29 -0.465820679642604 0.667942876869425 0.120422491960797 + 29 -0.310422529725307 -0.538653122583658 -0.569532208331633 + 29 0.392367122259086 -0.418883472025399 0.355879902364563 + 29 -0.514716613413363 0.645535258313108 -0.032737403173924 + 29 -1.014425862990118 -0.197548013527702 0.116223016155329 + 29 0.454376230152753 0.324923757424505 -0.208800643895699 + 29 -0.353715796370508 -1.171443231970726 -1.020663573548630 + Velocity (bohr/fs) + 29 0.000847799069740 -0.000993900654100 -0.000783470993735 + 29 0.002369379856851 -0.004820540007378 0.002096193606949 + 29 0.000958224265768 0.002716530669370 0.002819823645703 + 29 -0.002971882864242 -0.000939010737139 -0.001498297355057 + 29 0.001744347230179 0.000291079331508 0.000957174602133 + 29 0.000662272835428 -0.000530789298961 0.001452931025442 + 29 0.000339073341719 0.001748407708955 0.003599489231217 + 29 -0.002511254848605 -0.000863104323573 0.001852600884152 + 29 -0.000150618583249 0.003499910336582 -0.000586115299863 + 29 0.002530913657843 0.000652524881206 -0.000802261592833 + 29 -0.000936102239867 -0.000816364085702 -0.001316784881208 + 29 0.000299037515660 -0.001340185053536 0.001301052022270 + 29 -0.000744070362370 -0.000179768031402 0.000810082420233 + 29 0.003047906191315 -0.000178156846739 -0.000746818458981 + 29 -0.004767182772489 -0.003497522953601 0.002551837764697 + 29 0.002912182646838 0.001772557670223 0.001165118279146 + 29 0.000911726789623 -0.002013932835186 0.002767263392512 + 29 0.001662499649542 0.001823102662230 0.001409472408510 + 29 -0.000538423029460 -0.000006370630785 -0.000482563313409 + 29 0.002293254120930 -0.000344667017042 -0.000260130041435 + 29 0.001274738569714 0.001705016378328 0.000401728490196 + 29 -0.001037640319813 -0.000498903549521 0.004146721691938 + 29 0.003698735513400 0.002251723515952 0.002243811480325 + 29 0.000847680739443 -0.003542689571791 0.003572377266423 + 29 -0.001373018383866 -0.002893661252033 -0.002181247260801 + 29 -0.001456761913464 0.001196432948552 0.003820265710653 + 29 -0.001216942069438 0.002264161777013 0.002783440270135 + 29 0.001957698881162 0.000205577539330 -0.002708383942799 + 29 -0.000719227766873 -0.004146468960067 0.001262544004275 + 29 -0.000040518837269 -0.000064142229696 0.001967791548737 + 29 -0.000984082702229 0.003102147675796 0.003289783832076 + 29 -0.000985991627146 0.001817302326942 0.000009577990983 + 29 -0.000138427583463 0.001140983975816 -0.000708906426426 + 29 -0.000096256295473 0.003835704709509 0.000311680996868 + 29 -0.001218670753280 -0.000070754489585 0.004407174938291 + 29 -0.000059123570194 -0.002536347839356 0.000202329439085 + 29 -0.000646505876823 -0.001719588861393 0.001919135859064 + 29 0.002988183535128 0.003564562543716 0.000636044719633 + 29 -0.001043578647967 0.000446830742065 -0.001524316010679 + 29 -0.002034679906111 0.001249484020568 0.001021657649547 + 29 -0.002600821313753 -0.002481617679105 -0.001199980806471 + 29 -0.000260356972489 0.000810499360229 -0.000545362062264 + 29 -0.000064020911863 -0.000382518237012 -0.001083854967244 + 29 0.001436414380934 -0.001549512389905 -0.002245411767310 + 29 -0.001585556105234 0.001765835047806 0.001981286241705 + 29 0.000250046542200 -0.002833780379546 0.001544207633915 + 29 0.002196316733301 0.000449437365959 -0.000881266924421 + 29 -0.001578813100097 0.000695586848277 0.000726875790028 + 29 0.001211165666120 -0.001307729753610 0.001904667590041 + 29 -0.000724410573711 0.001963154192064 -0.002827959944685 + 29 0.003065311580982 -0.000607576144224 0.002722560476052 + 29 0.004771893260634 0.001335474237523 -0.002171531346312 + 29 -0.002463078930024 -0.001543474007945 0.001025003516579 + 29 0.001363532816569 -0.000360504674402 -0.001042140079885 + 29 0.002592638608827 0.002097719155473 0.000554231717944 + 29 -0.002181895967963 -0.003041939078039 -0.002332495451874 + 29 -0.002151780036960 0.002970016427807 0.000597571628520 + 29 -0.002314858146078 -0.000357848664511 -0.000295444459138 + 29 0.003648345529622 0.001640082461543 -0.000383868663884 + 29 0.002350272356647 -0.002772449909904 0.003262827657158 + 29 0.000537689868707 -0.001301362279869 -0.002394880970100 + 29 -0.001416181413736 0.001841370037228 0.003798366614745 + 29 0.000670840526841 -0.001229408154541 -0.001028221829396 + 29 0.002304764011652 -0.002678494358026 0.004444290970719 + 29 -0.002255447373850 0.000433965892384 0.004983808678159 + 29 -0.000874922753093 -0.001006812920839 -0.003834709194779 + 29 0.001428292225321 -0.002253004330877 0.002563038476996 + 29 0.000986533745815 -0.002264744932052 -0.002796256259042 + 29 -0.002254563850057 0.000116186986773 0.002390039374874 + 29 -0.002540242060337 0.002655046843649 0.001151024974087 + 29 0.001821977842301 -0.001515124511179 -0.001559238497393 + 29 0.000108616669914 -0.002737883997858 -0.001841922602561 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459067E+06 + 29 0.1662230389E+03 -0.1678523959E+04 0.1899789035E+02 + 29 0.1662133504E+03 -0.1678756133E+04 0.1899743894E+02 + 29 0.1661525922E+03 -0.1678718991E+04 0.1899866395E+02 + 29 0.1661638589E+03 -0.1678420231E+04 0.1900264621E+02 + 29 0.1661959979E+03 -0.1678536650E+04 0.1900199877E+02 + 29 0.1661492660E+03 -0.1678485519E+04 0.1900161137E+02 + 29 0.1662682899E+03 -0.1678176250E+04 0.1900366326E+02 + 29 0.1662310906E+03 -0.1678602716E+04 0.1899677207E+02 + 29 0.1661789234E+03 -0.1678723009E+04 0.1899803043E+02 + 29 0.1662416772E+03 -0.1678562794E+04 0.1900020949E+02 + 29 0.1661533363E+03 -0.1678695916E+04 0.1900102898E+02 + 29 0.1661974441E+03 -0.1678564658E+04 0.1899831013E+02 + 29 0.1661666084E+03 -0.1678529145E+04 0.1900029567E+02 + 29 0.1661931859E+03 -0.1678494806E+04 0.1900178548E+02 + 29 0.1661662093E+03 -0.1678932035E+04 0.1899533624E+02 + 29 0.1661377960E+03 -0.1678633143E+04 0.1899996583E+02 + 29 0.1661796813E+03 -0.1678631304E+04 0.1899961681E+02 + 29 0.1661934344E+03 -0.1678293095E+04 0.1900178288E+02 + 29 0.1661981118E+03 -0.1678656219E+04 0.1899786038E+02 + 29 0.1661623854E+03 -0.1678965693E+04 0.1899618656E+02 + 29 0.1661954902E+03 -0.1678550183E+04 0.1900065196E+02 + 29 0.1661913678E+03 -0.1678890160E+04 0.1899587045E+02 + 29 0.1662599200E+03 -0.1678174669E+04 0.1900234537E+02 + 29 0.1661706377E+03 -0.1678578261E+04 0.1899898335E+02 + 29 0.1662392675E+03 -0.1678608512E+04 0.1899730174E+02 + 29 0.1661888601E+03 -0.1678393916E+04 0.1900261693E+02 + 29 0.1661681062E+03 -0.1678601393E+04 0.1899810006E+02 + 29 0.1662210225E+03 -0.1678503512E+04 0.1899927615E+02 + 29 0.1662034683E+03 -0.1678252390E+04 0.1900442639E+02 + 29 0.1662622541E+03 -0.1678221781E+04 0.1900080939E+02 + 29 0.1661918313E+03 -0.1678475117E+04 0.1899988452E+02 + 29 0.1662782568E+03 -0.1677990655E+04 0.1900323896E+02 + 29 0.1661783160E+03 -0.1678426377E+04 0.1900192790E+02 + 29 0.1661948715E+03 -0.1678259032E+04 0.1900364832E+02 + 29 0.1661418326E+03 -0.1678657548E+04 0.1899651747E+02 + 29 0.1661312972E+03 -0.1678813324E+04 0.1899707785E+02 + 29 0.1662223796E+03 -0.1678652066E+04 0.1899934149E+02 + 29 0.1661642831E+03 -0.1678816923E+04 0.1899750182E+02 + 29 0.1661543967E+03 -0.1678718482E+04 0.1899526983E+02 + 29 0.1663070688E+03 -0.1678329121E+04 0.1900230080E+02 + 29 0.1662125741E+03 -0.1678240221E+04 0.1900313439E+02 + 29 0.1661576396E+03 -0.1678722157E+04 0.1899682524E+02 + 29 0.1662171833E+03 -0.1678449476E+04 0.1900016812E+02 + 29 0.1661719819E+03 -0.1678564264E+04 0.1900043228E+02 + 29 0.1662120976E+03 -0.1678687806E+04 0.1899888525E+02 + 29 0.1662116440E+03 -0.1678497563E+04 0.1899878836E+02 + 29 0.1662442731E+03 -0.1678242892E+04 0.1900226233E+02 + 29 0.1661505944E+03 -0.1678692916E+04 0.1899655828E+02 + 29 0.1661520936E+03 -0.1678365497E+04 0.1900347449E+02 + 29 0.1662348795E+03 -0.1678279088E+04 0.1899979660E+02 + 29 0.1662306214E+03 -0.1678418508E+04 0.1900000523E+02 + 29 0.1661842441E+03 -0.1678388455E+04 0.1900107748E+02 + 29 0.1661997131E+03 -0.1678480458E+04 0.1899816934E+02 + 29 0.1663195260E+03 -0.1677987847E+04 0.1900210268E+02 + 29 0.1662477888E+03 -0.1678213622E+04 0.1900146287E+02 + 29 0.1662175243E+03 -0.1678207283E+04 0.1900161706E+02 + 29 0.1661817705E+03 -0.1678428474E+04 0.1900074952E+02 + 29 0.1662282824E+03 -0.1678262857E+04 0.1900105583E+02 + 29 0.1663012798E+03 -0.1678213154E+04 0.1900008945E+02 + 29 0.1662351558E+03 -0.1678065301E+04 0.1900294313E+02 + 29 0.1662224557E+03 -0.1678378552E+04 0.1899936396E+02 + 29 0.1662230141E+03 -0.1678530993E+04 0.1899707762E+02 + 29 0.1661834332E+03 -0.1678193587E+04 0.1900319313E+02 + 29 0.1661496980E+03 -0.1678659025E+04 0.1899668559E+02 + 29 0.1662105082E+03 -0.1678267011E+04 0.1899951845E+02 + 29 0.1661535021E+03 -0.1678769451E+04 0.1899672319E+02 + 29 0.1662138854E+03 -0.1678139110E+04 0.1900421147E+02 + 29 0.1662019437E+03 -0.1678336999E+04 0.1900042868E+02 + 29 0.1663042253E+03 -0.1677872776E+04 0.1900322366E+02 + 29 0.1661891404E+03 -0.1678301879E+04 0.1900222114E+02 + 29 0.1661884492E+03 -0.1678674363E+04 0.1899825612E+02 + 29 0.1662814001E+03 -0.1678313616E+04 0.1900127165E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9700000000E+02, Etot,Ep,Ek (eV) = -0.3576785179E+06 -0.3576792380E+06 0.7201009660E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9700000000E+02 0.77374E+02 0.30000E+03 0.31265E+03 0.10000E+03 0.30327E+05 + TOTAL MOMENTUM + 0.71236E+00 -0.64856E+00 0.29603E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5046895703E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726482E+03 0.490360E-01 0.267096E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.490285E-01 0.726433E+03 -0.285320E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.266951E-01 -0.285340E+00 0.727316E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628338293E-02 -0.3123791629E-06 -0.1701176211E-06 + -0.3123791629E-06 -0.4628030552E-02 0.1817808263E-05 + -0.1701176211E-06 0.1817808263E-05 -0.4633653352E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002617674711463 0.996952456829712 0.989372890925489 1 1 1 + 29 0.161508217074072 0.155544795062180 0.989855880131696 1 1 1 + 29 0.161738227131482 0.992205946085803 0.249170590316052 1 1 1 + 29 0.998451116763987 0.167287269456861 0.256526944585928 1 1 1 + 29 0.978575126199368 0.000834749448339 0.482081483444656 1 1 1 + 29 0.168179358766977 0.151810386107179 0.512980333562886 1 1 1 + 29 0.176578796099633 0.995449853183002 0.754472230114871 1 1 1 + 29 0.992541469679451 0.154768341842764 0.740542746881014 1 1 1 + 29 0.992318426902542 0.323572660315145 0.019250505723802 1 1 1 + 29 0.157301116968212 0.484787012158657 0.016351910393472 1 1 1 + 29 0.164101305708405 0.335464978787282 0.284041216434234 1 1 1 + 29 0.006719903957635 0.508360836045816 0.271073526418501 1 1 1 + 29 0.996676851841970 0.331388069319570 0.502625053215499 1 1 1 + 29 0.171400397342773 0.502997750717121 0.529799001429768 1 1 1 + 29 0.179678949400634 0.320567842514303 0.747354429729920 1 1 1 + 29 0.998308915048008 0.494434272860965 0.771244442457712 1 1 1 + 29 0.994008104450347 0.675190172086897 0.007614764834317 1 1 1 + 29 0.168426184874748 0.834080142381739 0.998961291374956 1 1 1 + 29 0.173642811182836 0.668839192086095 0.276919853273711 1 1 1 + 29 0.006276477886990 0.820721512831390 0.263602094844486 1 1 1 + 29 0.000637953432419 0.663260983435057 0.527131476085785 1 1 1 + 29 0.179536241855027 0.826518694194352 0.526365704924213 1 1 1 + 29 0.166685328283677 0.654982404595105 0.779905632810150 1 1 1 + 29 0.003653488169351 0.843127606152955 0.738833846826093 1 1 1 + 29 0.328409336304006 0.004665940068914 0.010253830080233 1 1 1 + 29 0.501749943136201 0.163141708751344 0.981987290622460 1 1 1 + 29 0.500574595949270 0.010439080766714 0.253116255199898 1 1 1 + 29 0.332065434961818 0.162725126028241 0.263725730768776 1 1 1 + 29 0.345672231980921 0.001995675098962 0.495902401949562 1 1 1 + 29 0.510042900906636 0.177120582025610 0.505342426198651 1 1 1 + 29 0.513516345591109 0.006674503127312 0.728416037668641 1 1 1 + 29 0.342693057956044 0.163509430836392 0.737591222975307 1 1 1 + 29 0.328351058931091 0.317730769071488 0.017288627778883 1 1 1 + 29 0.499720756879125 0.505614718903109 0.015776201785164 1 1 1 + 29 0.501930944841719 0.325333411925812 0.239601444141657 1 1 1 + 29 0.330425391402263 0.497017428185332 0.256124357097849 1 1 1 + 29 0.348673085839007 0.328055988627884 0.510847455360257 1 1 1 + 29 0.503747004126843 0.502975907106129 0.507037911607402 1 1 1 + 29 0.498182674723209 0.336382181585220 0.774148236493704 1 1 1 + 29 0.326084396335019 0.498972944681938 0.809617231257376 1 1 1 + 29 0.329408870821572 0.669941732345407 0.027827146339528 1 1 1 + 29 0.507663298366752 0.829551286367450 0.014844326036604 1 1 1 + 29 0.499997551505313 0.666554263863781 0.276806121184097 1 1 1 + 29 0.337309380321742 0.840614295060431 0.251732424405783 1 1 1 + 29 0.331823656425885 0.657518918726119 0.546897193882911 1 1 1 + 29 0.505511371334331 0.824951720574836 0.507865530275894 1 1 1 + 29 0.504505377171637 0.662457685421994 0.774803293790150 1 1 1 + 29 0.344378073992594 0.836314124709785 0.774557901118408 1 1 1 + 29 0.666418782199409 0.998899788096044 0.986020982987564 1 1 1 + 29 0.838658161349277 0.160157815881313 0.984419905137083 1 1 1 + 29 0.824502796578860 0.009090393981400 0.246416376636073 1 1 1 + 29 0.664873403276338 0.167099796456142 0.228028299372046 1 1 1 + 29 0.672186922441120 0.004960500720113 0.492980243504852 1 1 1 + 29 0.826879973863053 0.179802093238891 0.499779919871101 1 1 1 + 29 0.830977798879975 0.001371026234674 0.744168742652370 1 1 1 + 29 0.676814214139351 0.172963866018517 0.739593536838729 1 1 1 + 29 0.677213081430566 0.345412442110095 0.995892905930150 1 1 1 + 29 0.842375852809761 0.498261549378380 0.026871658490176 1 1 1 + 29 0.826201963195781 0.325326499632669 0.259868648397749 1 1 1 + 29 0.668976065079702 0.500176190497214 0.251227441308207 1 1 1 + 29 0.666673574541038 0.346560120830965 0.501372746555308 1 1 1 + 29 0.830856182410225 0.497830766269679 0.483335486305764 1 1 1 + 29 0.834412070357118 0.336100632529700 0.753617312876540 1 1 1 + 29 0.675791336346823 0.505084919961803 0.759906987530190 1 1 1 + 29 0.666852962407613 0.666055284541059 0.008966041844259 1 1 1 + 29 0.825730764604612 0.844319710393775 0.002417743114069 1 1 1 + 29 0.830199745278912 0.664789460916513 0.245747819272595 1 1 1 + 29 0.669948748666267 0.830068355047527 0.259304015578899 1 1 1 + 29 0.664348673453669 0.664372840552321 0.503529923295197 1 1 1 + 29 0.821852330987856 0.827673485085272 0.502354700538958 1 1 1 + 29 0.840602404473774 0.671028042894316 0.757154640119805 1 1 1 + 29 0.662315417989929 0.817012370367695 0.739362822074950 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002617674711463 -0.003047543170287 -0.010627109074511 1 1 1 + 29 0.161508217074071 0.155544795062180 -0.010144119868304 1 1 1 + 29 0.161738227131482 -0.007794053914198 0.249170590316052 1 1 1 + 29 -0.001548883236015 0.167287269456862 0.256526944585928 1 1 1 + 29 -0.021424873800632 0.000834749448339 0.482081483444656 1 1 1 + 29 0.168179358766976 0.151810386107178 0.512980333562885 1 1 1 + 29 0.176578796099634 -0.004550146816998 0.754472230114871 1 1 1 + 29 -0.007458530320548 0.154768341842763 0.740542746881015 1 1 1 + 29 -0.007681573097458 0.323572660315144 0.019250505723803 1 1 1 + 29 0.157301116968212 0.484787012158657 0.016351910393471 1 1 1 + 29 0.164101305708405 0.335464978787282 0.284041216434234 1 1 1 + 29 0.006719903957636 0.508360836045817 0.271073526418500 1 1 1 + 29 -0.003323148158031 0.331388069319571 0.502625053215498 1 1 1 + 29 0.171400397342773 0.502997750717122 0.529799001429770 1 1 1 + 29 0.179678949400634 0.320567842514304 0.747354429729920 1 1 1 + 29 -0.001691084951993 0.494434272860965 0.771244442457712 1 1 1 + 29 -0.005991895549652 0.675190172086897 0.007614764834317 1 1 1 + 29 0.168426184874749 0.834080142381740 -0.001038708625045 1 1 1 + 29 0.173642811182835 0.668839192086096 0.276919853273711 1 1 1 + 29 0.006276477886989 0.820721512831389 0.263602094844485 1 1 1 + 29 0.000637953432420 0.663260983435058 0.527131476085784 1 1 1 + 29 0.179536241855027 0.826518694194352 0.526365704924212 1 1 1 + 29 0.166685328283677 0.654982404595105 0.779905632810150 1 1 1 + 29 0.003653488169349 0.843127606152955 0.738833846826093 1 1 1 + 29 0.328409336304006 0.004665940068913 0.010253830080234 1 1 1 + 29 0.501749943136200 0.163141708751343 -0.018012709377538 1 1 1 + 29 0.500574595949270 0.010439080766712 0.253116255199898 1 1 1 + 29 0.332065434961818 0.162725126028240 0.263725730768776 1 1 1 + 29 0.345672231980921 0.001995675098964 0.495902401949562 1 1 1 + 29 0.510042900906635 0.177120582025609 0.505342426198651 1 1 1 + 29 0.513516345591109 0.006674503127312 0.728416037668641 1 1 1 + 29 0.342693057956044 0.163509430836392 0.737591222975309 1 1 1 + 29 0.328351058931090 0.317730769071488 0.017288627778882 1 1 1 + 29 0.499720756879126 0.505614718903110 0.015776201785165 1 1 1 + 29 0.501930944841719 0.325333411925812 0.239601444141657 1 1 1 + 29 0.330425391402263 0.497017428185333 0.256124357097848 1 1 1 + 29 0.348673085839007 0.328055988627883 0.510847455360257 1 1 1 + 29 0.503747004126844 0.502975907106129 0.507037911607402 1 1 1 + 29 0.498182674723209 0.336382181585220 0.774148236493704 1 1 1 + 29 0.326084396335019 0.498972944681936 0.809617231257375 1 1 1 + 29 0.329408870821572 0.669941732345408 0.027827146339528 1 1 1 + 29 0.507663298366752 0.829551286367449 0.014844326036605 1 1 1 + 29 0.499997551505314 0.666554263863781 0.276806121184097 1 1 1 + 29 0.337309380321741 0.840614295060431 0.251732424405784 1 1 1 + 29 0.331823656425885 0.657518918726117 0.546897193882910 1 1 1 + 29 0.505511371334331 0.824951720574837 0.507865530275894 1 1 1 + 29 0.504505377171636 0.662457685421995 0.774803293790149 1 1 1 + 29 0.344378073992594 0.836314124709784 0.774557901118407 1 1 1 + 29 0.666418782199408 -0.001100211903956 -0.013979017012436 1 1 1 + 29 0.838658161349278 0.160157815881313 -0.015580094862918 1 1 1 + 29 0.824502796578861 0.009090393981400 0.246416376636074 1 1 1 + 29 0.664873403276338 0.167099796456142 0.228028299372046 1 1 1 + 29 0.672186922441121 0.004960500720113 0.492980243504853 1 1 1 + 29 0.826879973863054 0.179802093238890 0.499779919871101 1 1 1 + 29 0.830977798879975 0.001371026234675 0.744168742652369 1 1 1 + 29 0.676814214139352 0.172963866018518 0.739593536838727 1 1 1 + 29 0.677213081430567 0.345412442110096 -0.004107094069849 1 1 1 + 29 0.842375852809762 0.498261549378379 0.026871658490177 1 1 1 + 29 0.826201963195781 0.325326499632670 0.259868648397749 1 1 1 + 29 0.668976065079702 0.500176190497214 0.251227441308208 1 1 1 + 29 0.666673574541038 0.346560120830965 0.501372746555308 1 1 1 + 29 0.830856182410225 0.497830766269679 0.483335486305765 1 1 1 + 29 0.834412070357118 0.336100632529701 0.753617312876542 1 1 1 + 29 0.675791336346822 0.505084919961802 0.759906987530190 1 1 1 + 29 0.666852962407612 0.666055284541059 0.008966041844259 1 1 1 + 29 0.825730764604612 0.844319710393773 0.002417743114069 1 1 1 + 29 0.830199745278912 0.664789460916513 0.245747819272595 1 1 1 + 29 0.669948748666265 0.830068355047527 0.259304015578900 1 1 1 + 29 0.664348673453669 0.664372840552320 0.503529923295197 1 1 1 + 29 0.821852330987855 0.827673485085273 0.502354700538957 1 1 1 + 29 0.840602404473774 0.671028042894315 0.757154640119805 1 1 1 + 29 0.662315417989928 0.817012370367694 0.739362822074949 1 1 1 + Force (-force, eV/Angstrom) + 29 0.370116087536685 0.192420020455844 -0.732629234356738 + 29 -0.017994451611438 -0.765841782227720 -0.530382851903051 + 29 0.060803842098542 -0.309870072090240 -0.558468780640044 + 29 -0.252469794583968 0.330211500239599 0.134362821349389 + 29 -0.954448368874247 0.296298208697725 -0.383846929764486 + 29 0.357817529740519 -0.324615776080932 0.614348733900834 + 29 0.171568466025167 -0.103647542343102 0.369870503730248 + 29 -0.729637064023770 -0.703394411574324 0.053193002756765 + 29 -0.604318410575169 -0.284972402420712 0.465304913905157 + 29 0.017215557894741 -0.238379521008567 -0.311438801081303 + 29 -0.396564514308908 0.424033817399977 0.487985036565772 + 29 -0.001175700082087 0.209329668984501 0.211748033458087 + 29 -0.316656132162460 -0.223307844699094 -0.539413035935634 + 29 0.095485918902593 0.613427339191970 0.306501950845221 + 29 0.866848265695606 -0.390132187177245 -0.184296388109016 + 29 -0.042015656227427 0.079744134480339 0.376443149065753 + 29 -0.462187111448207 0.226695162308476 0.112524529854506 + 29 0.254328193035213 0.242016050170253 -0.350887534287515 + 29 0.001480093159918 0.150940744001729 0.221168404102738 + 29 0.425390065709806 -0.546402205203525 -0.159688890808624 + 29 -0.205690339673179 -0.102473071509980 0.486100671095480 + 29 0.143013509711418 -0.305597351935357 0.494847045481611 + 29 0.378717807997639 -0.784602502307672 0.055699319353097 + 29 0.359000678319392 0.406434422737847 -0.330441844990275 + 29 -0.766879302671537 0.036379664785449 0.169623346815178 + 29 -0.139384073351727 0.121008028489694 -0.580968068954371 + 29 -0.467727667423146 0.629292933080085 0.314230716945005 + 29 0.280778794252789 -0.277546938353873 0.217619410610020 + 29 0.487705755901260 0.572848903763776 -0.419702962806058 + 29 -0.222115167866221 0.250915452534661 0.426933340222841 + 29 0.345414420490249 0.660624987019822 -0.670190401954523 + 29 0.275940144873492 0.301450530092640 -0.768808567462762 + 29 0.179229369634845 -0.233965318571039 0.099011351056545 + 29 -0.240016661671179 0.350368605059175 -0.319900681142400 + 29 -0.099298079965724 -0.511401312540023 -0.204665960310528 + 29 -0.184816887360197 0.159891136664929 -0.395786965240420 + 29 0.642536649777660 -0.835205464832212 0.427024581583121 + 29 0.402034836965754 0.421806063292496 -0.320691123385326 + 29 -0.312751895317267 -0.447396111289542 0.523417721109798 + 29 -0.535301424057092 0.323916559112255 1.316477533218491 + 29 -0.391710684062003 -0.012500093914001 0.262477092863849 + 29 0.213162102602781 -0.409532569635396 0.020447858396471 + 29 0.476388954956856 0.096578318109997 0.900913595583148 + 29 -0.004385137607249 0.310703052727846 -0.425582139050389 + 29 -0.547961679539033 -0.211096903917683 0.749547404478927 + 29 0.775616212700849 -0.623772849692744 0.082444538059166 + 29 0.584454896332685 0.180589965089026 0.504165631898437 + 29 -0.123665605892202 0.106596596162280 0.467268600454326 + 29 0.281305281467303 -0.035275318308686 -0.223213510566539 + 29 0.469431267811903 -0.316637451549111 -0.732924929267955 + 29 -0.357766693192579 0.428058240014684 0.335835621877665 + 29 -0.051946584299807 -0.175922243987373 -0.371166866463990 + 29 0.260100734411322 0.154745474597793 -0.004272950530572 + 29 -0.118941798801778 0.827646407283621 0.125227481272484 + 29 0.308957433187773 0.629589501177720 0.164286278228574 + 29 0.689470618393054 -0.088227882664598 -0.681710940752218 + 29 0.525280002080844 0.809338018853428 -0.245704396676243 + 29 0.067848191071935 -0.121932330638715 0.738089464966052 + 29 -0.387046185268032 -0.375088383650225 0.718271844618918 + 29 0.561876633442538 -0.049723666811503 0.048507712093454 + 29 0.410230730067433 0.565298636431623 -0.342704988584809 + 29 -0.402431398722180 -0.407097568742927 -1.105395795470895 + 29 -0.319439285742312 -0.215586648239012 0.049696066225425 + 29 0.143123061693265 -0.019321996383291 0.177638677790319 + 29 -0.408015027969130 0.015709618193972 -0.054453420138893 + 29 -0.471457177476275 0.669535945557433 0.111594774486315 + 29 -0.308800187137634 -0.547359910441504 -0.567671389934045 + 29 0.392859018787207 -0.429267114954554 0.338936462107002 + 29 -0.527904742494643 0.648394901111569 -0.021174837144860 + 29 -1.025316914232870 -0.190397209576900 0.121107046526555 + 29 0.462450992139142 0.324071231504643 -0.214795960663818 + 29 -0.355062806892200 -1.180973449456420 -1.036189040701483 + Velocity (bohr/fs) + 29 0.000696642086552 -0.000990241383377 -0.000535294113677 + 29 0.002238501144987 -0.004331222170839 0.002122461322053 + 29 0.000885512793003 0.002647182212856 0.002812747090642 + 29 -0.002731126278608 -0.000977676604301 -0.001448950762207 + 29 0.001908864263730 0.000192543208178 0.001008078030577 + 29 0.000524420500355 -0.000409884058848 0.001198488291130 + 29 0.000272606238807 0.001677292235612 0.003290817171599 + 29 -0.002165221696032 -0.000618145582626 0.001731319438100 + 29 0.000025418313307 0.003378588630809 -0.000682159811106 + 29 0.002381006581325 0.000681172772935 -0.000670488733021 + 29 -0.000771380330487 -0.000886783018912 -0.001377243446719 + 29 0.000282447709595 -0.001321155223310 0.001167013353212 + 29 -0.000613637471677 -0.000107069222742 0.000913821296761 + 29 0.002845989723981 -0.000338431907277 -0.000789926448429 + 29 -0.004733875741772 -0.003188072846272 0.002455946292379 + 29 0.002755931576954 0.001648082328378 0.000993233067210 + 29 0.000987740510318 -0.001960988971317 0.002576458822086 + 29 0.001496643515257 0.001651184947177 0.001424944559686 + 29 -0.000508421354718 -0.000047909382907 -0.000516756932839 + 29 0.002042715994895 -0.000173219162509 -0.000201210111610 + 29 0.001257845219161 0.001635941482647 0.000243288790037 + 29 -0.001017491250752 -0.000385194252536 0.003770716203179 + 29 0.003381786470651 0.002340409296319 0.002099507505884 + 29 0.000699010339288 -0.003452360044359 0.003458322456071 + 29 -0.001082434717812 -0.002737717011011 -0.002104330385922 + 29 -0.001333805950348 0.001093461596804 0.003762062278022 + 29 -0.001016945547541 0.001958401924954 0.002535801598792 + 29 0.001767093115487 0.000271705344377 -0.002614078228628 + 29 -0.000813775809471 -0.004068125387960 0.001306688648382 + 29 0.000024329139623 -0.000129990103655 0.001735993500836 + 29 -0.001022911648572 0.002740578929942 0.003287030552378 + 29 -0.001006357925417 0.001629190155479 0.000222528884404 + 29 -0.000180575201580 0.001140561433170 -0.000695653710903 + 29 -0.000023533142923 0.003518372136945 0.000382487853820 + 29 -0.001120979273489 0.000075268530256 0.004210842660331 + 29 -0.000004583503677 -0.002435014664242 0.000300528653211 + 29 -0.000787443640712 -0.001388660646384 0.001689673540921 + 29 0.002704990760141 0.003242787394382 0.000688218100326 + 29 -0.000896559204564 0.000545432721617 -0.001583333297467 + 29 -0.001769343752591 0.001088807914826 0.000597059166262 + 29 -0.002342766382634 -0.002335807081949 -0.001205255561312 + 29 -0.000304582892054 0.000877738667200 -0.000519153927543 + 29 -0.000192941714424 -0.000387297833813 -0.001272622061821 + 29 0.001355213021928 -0.001547028696864 -0.001998231413652 + 29 -0.001342477978809 0.001722971732141 0.001658566332922 + 29 0.000020078429484 -0.002497735177616 0.001432510500621 + 29 0.001907433802033 0.000373695049444 -0.000971845231026 + 29 -0.001454257644548 0.000626362727446 0.000554978255704 + 29 0.001062914652998 -0.001223140935713 0.001856960099782 + 29 -0.000813287610215 0.001938628730786 -0.002462136599546 + 29 0.002989532395070 -0.000690767677652 0.002473273673496 + 29 0.004511935565818 0.001307759865646 -0.001943832358783 + 29 -0.002393700383856 -0.001497711233964 0.000967720088601 + 29 0.001318965302227 -0.000570062379775 -0.001017208916407 + 29 0.002358172209284 0.001802427889966 0.000476987124977 + 29 -0.002249513565589 -0.002843165489827 -0.002008765014536 + 29 -0.002173785649421 0.002574611776450 0.000631015990685 + 29 -0.002200999095279 -0.000304217455060 -0.000483960417818 + 29 0.003545665460889 0.001649363348905 -0.000562423417196 + 29 0.002059143427672 -0.002600053341122 0.003061810766938 + 29 0.000391917868002 -0.001383424419983 -0.002162240225129 + 29 -0.001223374005935 0.001848976807931 0.003886747396192 + 29 0.000721886634670 -0.001098614571801 -0.000983033193158 + 29 0.002132502769796 -0.002520428151188 0.004139615138421 + 29 -0.002012587551632 0.000405102568631 0.004712694825972 + 29 -0.000693693778587 -0.001134845352228 -0.003645009603491 + 29 0.001431861195606 -0.001971266793576 0.002573068091215 + 29 0.000820025123499 -0.002015464383405 -0.002731153822079 + 29 -0.001978780937725 -0.000070798119893 0.002259171387790 + 29 -0.002109009422291 0.002555369766398 0.001051320335815 + 29 0.001588765249066 -0.001517813655999 -0.001409950214508 + 29 0.000201068311497 -0.002251649513503 -0.001448737692805 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459068E+06 + 29 0.1662233656E+03 -0.1678523544E+04 0.1899789036E+02 + 29 0.1662147340E+03 -0.1678750006E+04 0.1899743256E+02 + 29 0.1661518623E+03 -0.1678719718E+04 0.1899865642E+02 + 29 0.1661634587E+03 -0.1678413482E+04 0.1900257020E+02 + 29 0.1661960618E+03 -0.1678536179E+04 0.1900200225E+02 + 29 0.1661486418E+03 -0.1678487446E+04 0.1900159908E+02 + 29 0.1662705611E+03 -0.1678175393E+04 0.1900367531E+02 + 29 0.1662326530E+03 -0.1678595894E+04 0.1899685811E+02 + 29 0.1661781158E+03 -0.1678723608E+04 0.1899801983E+02 + 29 0.1662430117E+03 -0.1678553902E+04 0.1900028638E+02 + 29 0.1661529369E+03 -0.1678704906E+04 0.1900103260E+02 + 29 0.1661961650E+03 -0.1678560290E+04 0.1899824280E+02 + 29 0.1661664872E+03 -0.1678528366E+04 0.1900028667E+02 + 29 0.1661917286E+03 -0.1678496050E+04 0.1900170550E+02 + 29 0.1661649645E+03 -0.1678943671E+04 0.1899539188E+02 + 29 0.1661372295E+03 -0.1678637355E+04 0.1899993700E+02 + 29 0.1661788988E+03 -0.1678633346E+04 0.1899959321E+02 + 29 0.1661946157E+03 -0.1678293745E+04 0.1900179603E+02 + 29 0.1661978635E+03 -0.1678656003E+04 0.1899784951E+02 + 29 0.1661623691E+03 -0.1678971997E+04 0.1899622896E+02 + 29 0.1661956663E+03 -0.1678549152E+04 0.1900066227E+02 + 29 0.1661912561E+03 -0.1678888360E+04 0.1899588980E+02 + 29 0.1662611431E+03 -0.1678168471E+04 0.1900238523E+02 + 29 0.1661701617E+03 -0.1678571759E+04 0.1899895934E+02 + 29 0.1662410483E+03 -0.1678598552E+04 0.1899736568E+02 + 29 0.1661875611E+03 -0.1678392513E+04 0.1900253164E+02 + 29 0.1661681866E+03 -0.1678602920E+04 0.1899808912E+02 + 29 0.1662201037E+03 -0.1678506987E+04 0.1899931734E+02 + 29 0.1662011966E+03 -0.1678256883E+04 0.1900435317E+02 + 29 0.1662638212E+03 -0.1678214123E+04 0.1900085690E+02 + 29 0.1661916520E+03 -0.1678477104E+04 0.1899984617E+02 + 29 0.1662793197E+03 -0.1677991005E+04 0.1900325648E+02 + 29 0.1661784251E+03 -0.1678421380E+04 0.1900189255E+02 + 29 0.1661941066E+03 -0.1678261618E+04 0.1900360733E+02 + 29 0.1661413082E+03 -0.1678661500E+04 0.1899655279E+02 + 29 0.1661309615E+03 -0.1678816849E+04 0.1899711071E+02 + 29 0.1662221149E+03 -0.1678649840E+04 0.1899935303E+02 + 29 0.1661641395E+03 -0.1678815611E+04 0.1899742725E+02 + 29 0.1661533160E+03 -0.1678717944E+04 0.1899523233E+02 + 29 0.1663089296E+03 -0.1678329104E+04 0.1900234719E+02 + 29 0.1662137799E+03 -0.1678245458E+04 0.1900319512E+02 + 29 0.1661574729E+03 -0.1678721626E+04 0.1899680594E+02 + 29 0.1662171701E+03 -0.1678448894E+04 0.1900019410E+02 + 29 0.1661712106E+03 -0.1678563610E+04 0.1900038910E+02 + 29 0.1662129621E+03 -0.1678695124E+04 0.1899895303E+02 + 29 0.1662118748E+03 -0.1678498706E+04 0.1899876049E+02 + 29 0.1662448073E+03 -0.1678247136E+04 0.1900229000E+02 + 29 0.1661511506E+03 -0.1678689310E+04 0.1899661005E+02 + 29 0.1661515013E+03 -0.1678367061E+04 0.1900344205E+02 + 29 0.1662352238E+03 -0.1678274145E+04 0.1899977809E+02 + 29 0.1662297056E+03 -0.1678428730E+04 0.1900004033E+02 + 29 0.1661830385E+03 -0.1678397191E+04 0.1900104766E+02 + 29 0.1661986675E+03 -0.1678481401E+04 0.1899813444E+02 + 29 0.1663195086E+03 -0.1677982221E+04 0.1900204863E+02 + 29 0.1662495204E+03 -0.1678215213E+04 0.1900150557E+02 + 29 0.1662172716E+03 -0.1678205134E+04 0.1900156354E+02 + 29 0.1661824188E+03 -0.1678425356E+04 0.1900073870E+02 + 29 0.1662290248E+03 -0.1678265019E+04 0.1900109668E+02 + 29 0.1663014326E+03 -0.1678203657E+04 0.1900006647E+02 + 29 0.1662367615E+03 -0.1678065140E+04 0.1900296452E+02 + 29 0.1662226172E+03 -0.1678382194E+04 0.1899938392E+02 + 29 0.1662223886E+03 -0.1678523012E+04 0.1899705812E+02 + 29 0.1661827597E+03 -0.1678194670E+04 0.1900312495E+02 + 29 0.1661498883E+03 -0.1678658722E+04 0.1899675453E+02 + 29 0.1662105930E+03 -0.1678261025E+04 0.1899947451E+02 + 29 0.1661530862E+03 -0.1678772165E+04 0.1899671691E+02 + 29 0.1662133732E+03 -0.1678143782E+04 0.1900416425E+02 + 29 0.1662016552E+03 -0.1678341963E+04 0.1900046958E+02 + 29 0.1663064343E+03 -0.1677868344E+04 0.1900328595E+02 + 29 0.1661888357E+03 -0.1678298623E+04 0.1900212680E+02 + 29 0.1661880846E+03 -0.1678674879E+04 0.1899827898E+02 + 29 0.1662845000E+03 -0.1678324348E+04 0.1900140322E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9800000000E+02, Etot,Ep,Ek (eV) = -0.3576785864E+06 -0.3576792369E+06 0.6505749837E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9800000000E+02 0.69904E+02 0.30000E+03 0.31018E+03 0.10000E+03 0.30397E+05 + TOTAL MOMENTUM + 0.67762E+00 -0.61606E+00 0.28144E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4100663093E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726478E+03 0.509915E-01 0.246870E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.509940E-01 0.726424E+03 -0.287740E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.247164E-01 -0.287686E+00 0.727299E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628315250E-02 -0.3248692973E-06 -0.1573718956E-06 + -0.3248692973E-06 -0.4627973384E-02 0.1832990169E-05 + -0.1573718956E-06 0.1832990169E-05 -0.4633543501E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002648165567431 0.996904094494473 0.989342446033703 1 1 1 + 29 0.161614629151768 0.155344496004991 0.990012604679793 1 1 1 + 29 0.161779847280924 0.992333802428688 0.249376772481175 1 1 1 + 29 0.998323204382997 0.167238540803452 0.256422339663663 1 1 1 + 29 0.978672430855158 0.000841821022627 0.482157303879306 1 1 1 + 29 0.168201758309523 0.151793192853677 0.513059252005948 1 1 1 + 29 0.176590540778176 0.995530217042352 0.754702730112998 1 1 1 + 29 0.992443761542165 0.154743907078368 0.740665496533927 1 1 1 + 29 0.992323856854471 0.323735070596274 0.019197043825830 1 1 1 + 29 0.157414049297528 0.484821020770962 0.016307421723556 1 1 1 + 29 0.164067451029400 0.335419910210611 0.283938011872597 1 1 1 + 29 0.006733323080489 0.508296643415050 0.271154423315846 1 1 1 + 29 0.996649928544344 0.331384546070554 0.502695791218213 1 1 1 + 29 0.171534860583937 0.502977394904257 0.529739528833187 1 1 1 + 29 0.179448122465091 0.320419195846383 0.747531277837267 1 1 1 + 29 0.998440063116869 0.494511968236437 0.771311236085892 1 1 1 + 29 0.994058233212969 0.675095478141072 0.007797084688226 1 1 1 + 29 0.168495469761458 0.834156851093145 0.999066456197507 1 1 1 + 29 0.173618660472441 0.668835862503743 0.276880730714946 1 1 1 + 29 0.006370495449935 0.820717106545462 0.263589438244390 1 1 1 + 29 0.000699114607107 0.663339375710880 0.527143708075076 1 1 1 + 29 0.179486930927975 0.826502540334678 0.526629074038359 1 1 1 + 29 0.166843252438460 0.655099012544126 0.780054579111843 1 1 1 + 29 0.003684169148473 0.842960844335317 0.739083617634017 1 1 1 + 29 0.328363300256949 0.004535696231444 0.010102178404596 1 1 1 + 29 0.501687586697945 0.163192781807684 0.982261320317879 1 1 1 + 29 0.500529578880334 0.010527670108465 0.253293565055867 1 1 1 + 29 0.332147376232261 0.162739966414714 0.263537270962548 1 1 1 + 29 0.345630184912716 0.001798513182932 0.495999865742442 1 1 1 + 29 0.510045608252012 0.177112656528761 0.505461591118303 1 1 1 + 29 0.513465362891208 0.006800012082437 0.728657170121694 1 1 1 + 29 0.342643346740168 0.163584679875803 0.737615130642736 1 1 1 + 29 0.328341232554621 0.317786559081384 0.017238044393104 1 1 1 + 29 0.499721316772469 0.505779326393716 0.015806796426710 1 1 1 + 29 0.501878413505615 0.325340559499058 0.239903492185977 1 1 1 + 29 0.330426465299914 0.496900693849691 0.256149909935531 1 1 1 + 29 0.348631207068526 0.327995890132805 0.510963320344703 1 1 1 + 29 0.503872630384493 0.503126930335279 0.507090289112965 1 1 1 + 29 0.498142290728207 0.336411205758818 0.774029982482813 1 1 1 + 29 0.326004126842921 0.499022378822563 0.809645955126838 1 1 1 + 29 0.329300371202143 0.669830913182329 0.027738554842770 1 1 1 + 29 0.507647346851134 0.829595824172213 0.014807136756441 1 1 1 + 29 0.499985061360025 0.666535199662234 0.276706039511794 1 1 1 + 29 0.337373757869722 0.840538669313666 0.251594568335023 1 1 1 + 29 0.331763743430157 0.657602202366467 0.547007462610041 1 1 1 + 29 0.505506904560620 0.824837484562041 0.507966691675721 1 1 1 + 29 0.504591859829323 0.662474166857391 0.774728792704512 1 1 1 + 29 0.344309888541458 0.836343120141985 0.774592529512729 1 1 1 + 29 0.666467284675173 0.998841958619147 0.986155578314625 1 1 1 + 29 0.838616265166036 0.160252076669698 0.984252230659127 1 1 1 + 29 0.824647242767972 0.009054604290892 0.246589006689728 1 1 1 + 29 0.665087997614071 0.167163119605678 0.227893747292972 1 1 1 + 29 0.672071449470733 0.004888306471144 0.493049210808101 1 1 1 + 29 0.826943430870628 0.179769242379871 0.499706160025813 1 1 1 + 29 0.831087608275523 0.001452207696838 0.744200992324746 1 1 1 + 29 0.676702586808182 0.172829486154681 0.739457615346307 1 1 1 + 29 0.677106197126258 0.345529031546430 0.995940423386359 1 1 1 + 29 0.842270872982709 0.498247956902389 0.026829453271094 1 1 1 + 29 0.826373019762473 0.325407434267647 0.259821062655750 1 1 1 + 29 0.669069908846149 0.500053084774479 0.251444999712351 1 1 1 + 29 0.666689316451708 0.346490484032321 0.501222340788467 1 1 1 + 29 0.830800907606641 0.497921402441197 0.483623893432150 1 1 1 + 29 0.834448578562674 0.336049975733879 0.753546778815490 1 1 1 + 29 0.675891589600511 0.504965382473475 0.760199955240786 1 1 1 + 29 0.666760253954776 0.666074409445355 0.009302258011371 1 1 1 + 29 0.825701121923505 0.844261147958804 0.002156970162756 1 1 1 + 29 0.830269889457117 0.664699688177810 0.245937027594450 1 1 1 + 29 0.669984938944466 0.829975658512421 0.259105945797200 1 1 1 + 29 0.664258407980171 0.664364947907757 0.503691046915719 1 1 1 + 29 0.821759358120474 0.827796147185428 0.502428307720111 1 1 1 + 29 0.840674609002688 0.670953710888885 0.757056472834547 1 1 1 + 29 0.662327446149731 0.816913712552864 0.739270502306066 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002648165567431 -0.003095905505527 -0.010657553966297 1 1 1 + 29 0.161614629151768 0.155344496004992 -0.009987395320206 1 1 1 + 29 0.161779847280925 -0.007666197571313 0.249376772481176 1 1 1 + 29 -0.001676795617004 0.167238540803453 0.256422339663664 1 1 1 + 29 -0.021327569144843 0.000841821022627 0.482157303879306 1 1 1 + 29 0.168201758309523 0.151793192853676 0.513059252005948 1 1 1 + 29 0.176590540778176 -0.004469782957648 0.754702730112998 1 1 1 + 29 -0.007556238457835 0.154743907078368 0.740665496533928 1 1 1 + 29 -0.007676143145529 0.323735070596273 0.019197043825830 1 1 1 + 29 0.157414049297528 0.484821020770962 0.016307421723556 1 1 1 + 29 0.164067451029400 0.335419910210611 0.283938011872597 1 1 1 + 29 0.006733323080490 0.508296643415051 0.271154423315846 1 1 1 + 29 -0.003350071455657 0.331384546070555 0.502695791218213 1 1 1 + 29 0.171534860583937 0.502977394904257 0.529739528833189 1 1 1 + 29 0.179448122465092 0.320419195846384 0.747531277837268 1 1 1 + 29 -0.001559936883132 0.494511968236436 0.771311236085892 1 1 1 + 29 -0.005941766787030 0.675095478141072 0.007797084688226 1 1 1 + 29 0.168495469761459 0.834156851093147 -0.000933543802493 1 1 1 + 29 0.173618660472440 0.668835862503743 0.276880730714946 1 1 1 + 29 0.006370495449934 0.820717106545462 0.263589438244390 1 1 1 + 29 0.000699114607108 0.663339375710882 0.527143708075076 1 1 1 + 29 0.179486930927975 0.826502540334678 0.526629074038358 1 1 1 + 29 0.166843252438459 0.655099012544126 0.780054579111843 1 1 1 + 29 0.003684169148471 0.842960844335317 0.739083617634017 1 1 1 + 29 0.328363300256949 0.004535696231444 0.010102178404597 1 1 1 + 29 0.501687586697945 0.163192781807683 -0.017738679682120 1 1 1 + 29 0.500529578880334 0.010527670108464 0.253293565055868 1 1 1 + 29 0.332147376232261 0.162739966414713 0.263537270962548 1 1 1 + 29 0.345630184912716 0.001798513182934 0.495999865742441 1 1 1 + 29 0.510045608252011 0.177112656528760 0.505461591118303 1 1 1 + 29 0.513465362891209 0.006800012082437 0.728657170121693 1 1 1 + 29 0.342643346740167 0.163584679875803 0.737615130642737 1 1 1 + 29 0.328341232554620 0.317786559081383 0.017238044393103 1 1 1 + 29 0.499721316772470 0.505779326393718 0.015806796426711 1 1 1 + 29 0.501878413505615 0.325340559499058 0.239903492185978 1 1 1 + 29 0.330426465299914 0.496900693849692 0.256149909935530 1 1 1 + 29 0.348631207068526 0.327995890132804 0.510963320344703 1 1 1 + 29 0.503872630384494 0.503126930335280 0.507090289112965 1 1 1 + 29 0.498142290728207 0.336411205758817 0.774029982482813 1 1 1 + 29 0.326004126842922 0.499022378822562 0.809645955126838 1 1 1 + 29 0.329300371202143 0.669830913182330 0.027738554842769 1 1 1 + 29 0.507647346851133 0.829595824172212 0.014807136756441 1 1 1 + 29 0.499985061360025 0.666535199662234 0.276706039511794 1 1 1 + 29 0.337373757869721 0.840538669313666 0.251594568335023 1 1 1 + 29 0.331763743430157 0.657602202366465 0.547007462610041 1 1 1 + 29 0.505506904560619 0.824837484562041 0.507966691675721 1 1 1 + 29 0.504591859829323 0.662474166857391 0.774728792704511 1 1 1 + 29 0.344309888541457 0.836343120141985 0.774592529512728 1 1 1 + 29 0.666467284675172 -0.001158041380852 -0.013844421685374 1 1 1 + 29 0.838616265166037 0.160252076669697 -0.015747769340874 1 1 1 + 29 0.824647242767973 0.009054604290892 0.246589006689728 1 1 1 + 29 0.665087997614071 0.167163119605678 0.227893747292973 1 1 1 + 29 0.672071449470735 0.004888306471144 0.493049210808101 1 1 1 + 29 0.826943430870628 0.179769242379870 0.499706160025813 1 1 1 + 29 0.831087608275523 0.001452207696838 0.744200992324745 1 1 1 + 29 0.676702586808184 0.172829486154683 0.739457615346306 1 1 1 + 29 0.677106197126259 0.345529031546431 -0.004059576613640 1 1 1 + 29 0.842270872982710 0.498247956902388 0.026829453271094 1 1 1 + 29 0.826373019762473 0.325407434267648 0.259821062655750 1 1 1 + 29 0.669069908846149 0.500053084774479 0.251444999712352 1 1 1 + 29 0.666689316451709 0.346490484032321 0.501222340788468 1 1 1 + 29 0.830800907606641 0.497921402441198 0.483623893432151 1 1 1 + 29 0.834448578562674 0.336049975733880 0.753546778815491 1 1 1 + 29 0.675891589600510 0.504965382473474 0.760199955240786 1 1 1 + 29 0.666760253954776 0.666074409445355 0.009302258011371 1 1 1 + 29 0.825701121923505 0.844261147958802 0.002156970162756 1 1 1 + 29 0.830269889457118 0.664699688177809 0.245937027594451 1 1 1 + 29 0.669984938944464 0.829975658512421 0.259105945797201 1 1 1 + 29 0.664258407980172 0.664364947907756 0.503691046915719 1 1 1 + 29 0.821759358120474 0.827796147185428 0.502428307720110 1 1 1 + 29 0.840674609002688 0.670953710888884 0.757056472834546 1 1 1 + 29 0.662327446149731 0.816913712552863 0.739270502306065 1 1 1 + Force (-force, eV/Angstrom) + 29 0.376734235150883 0.190375946455411 -0.740547276613880 + 29 -0.008817871217546 -0.785123663622651 -0.532065233273741 + 29 0.058960667456730 -0.297055510366779 -0.552353700548828 + 29 -0.262848950651246 0.323704387183945 0.135098067859762 + 29 -0.956333721783963 0.301789749203443 -0.388922349999788 + 29 0.357576312986950 -0.326838105880467 0.619366937187057 + 29 0.178640679574766 -0.095478020283975 0.386894725813347 + 29 -0.745377541308953 -0.708535694224083 0.057822943837379 + 29 -0.609392132958540 -0.272098854737141 0.462518154035219 + 29 0.026211328612268 -0.238658077434210 -0.321204963881238 + 29 -0.394188389170853 0.426461048639612 0.483549791245666 + 29 0.001062659277698 0.207722074552671 0.212421529704165 + 29 -0.322979188801362 -0.223268777549439 -0.536555081872521 + 29 0.103399069113783 0.613992810032063 0.298253193075746 + 29 0.858456665774561 -0.400281243247358 -0.179606607737605 + 29 -0.037813942189357 0.082794129972693 0.380547739164429 + 29 -0.462126469027352 0.223353732462058 0.116680631445726 + 29 0.261217440366544 0.247811564786590 -0.354716222250876 + 29 -0.001847057587100 0.151495202014185 0.216326707267160 + 29 0.429609532817113 -0.551032235829402 -0.162143690801904 + 29 -0.208611445487277 -0.094801670321707 0.488508518181029 + 29 0.142506700673129 -0.307505613952124 0.508223764407455 + 29 0.395840277769898 -0.779526712818315 0.063181685762201 + 29 0.361151727266271 0.396051878296841 -0.326138080471738 + 29 -0.781935035946889 0.027252026197595 0.155915104805313 + 29 -0.142746482683986 0.120148660849170 -0.573181100450578 + 29 -0.472687592444500 0.633931554290630 0.322217432938149 + 29 0.288092296445614 -0.271497816011910 0.205847764096449 + 29 0.485885276701375 0.557732012526459 -0.418549104678525 + 29 -0.216984089633748 0.253723675729749 0.433486572602808 + 29 0.347523062758344 0.675300770981711 -0.664028349802104 + 29 0.271650088144537 0.307156932544845 -0.770596101491170 + 29 0.176510505913181 -0.231563396721922 0.098161821139947 + 29 -0.240341260242468 0.366813071918250 -0.321546479152830 + 29 -0.102997809704129 -0.514547328631107 -0.191528774180663 + 29 -0.187011627857921 0.153833846596650 -0.396419825344247 + 29 0.645772870244369 -0.841078001345820 0.430767628447066 + 29 0.415602135481829 0.435847961324927 -0.323185445477656 + 29 -0.315915762613054 -0.448754947446401 0.512409642982456 + 29 -0.544731297744305 0.335878105946310 1.324291219975310 + 29 -0.400470394574964 -0.022383051713174 0.251430696962078 + 29 0.214749874087644 -0.407528031090266 0.022957831403689 + 29 0.475986546157351 0.095723006886697 0.896268639532029 + 29 0.001778686443844 0.305211949516375 -0.434653387968675 + 29 -0.556202779140673 -0.207009764050740 0.755778775372382 + 29 0.777875842016332 -0.632172644898834 0.085141488159649 + 29 0.590694037429771 0.183220362724559 0.496653714979009 + 29 -0.132118262854295 0.112504372233973 0.469044127952015 + 29 0.281953108721986 -0.040790536927157 -0.222532194913602 + 29 0.468894297274848 -0.310100186331680 -0.745251081586758 + 29 -0.345355637697738 0.433633326223604 0.346948434001758 + 29 -0.038863945308367 -0.172326262996563 -0.379980495795870 + 29 0.252792409787523 0.153080996021307 0.001001277141556 + 29 -0.111232443943211 0.827802497614743 0.121517836220154 + 29 0.319275029532537 0.638005241136631 0.168261340442332 + 29 0.677502928390276 -0.100834255331975 -0.690468990462832 + 29 0.522582628541201 0.823867883289153 -0.246772878201793 + 29 0.058936710840533 -0.129061740453305 0.737565911048144 + 29 -0.380519778163450 -0.377392951972254 0.712006904308742 + 29 0.568741349431508 -0.061251320165813 0.055493352519547 + 29 0.407647749338027 0.565726446242861 -0.352923279273915 + 29 -0.409936825181449 -0.400970241007870 -1.101028712116882 + 29 -0.313122307929733 -0.216957569546871 0.046601927407465 + 29 0.151028609708383 -0.031159712036793 0.189640771995641 + 29 -0.417204490417442 0.018825270236296 -0.039450488631396 + 29 -0.476076595124216 0.668336095002835 0.101288410289580 + 29 -0.307505203740397 -0.552817491203151 -0.565012545878085 + 29 0.392782695915803 -0.438525215672879 0.322814491045210 + 29 -0.540492677242997 0.648402537356771 -0.009729338447698 + 29 -1.033482236419726 -0.182240170881382 0.126315500823562 + 29 0.468183778610031 0.323779760881582 -0.220887841026389 + 29 -0.355096508670807 -1.189779708840545 -1.049775360755029 + Velocity (bohr/fs) + 29 0.000557839995567 -0.000995060637281 -0.000302797984648 + 29 0.002132058934837 -0.003900979652551 0.002166650525050 + 29 0.000825162926964 0.002601798689808 0.002829724924054 + 29 -0.002524571954926 -0.001021052882487 -0.001415329980016 + 29 0.002082277693151 0.000099372961169 0.001066589203424 + 29 0.000398498102980 -0.000298547199345 0.000966853636227 + 29 0.000210181062966 0.001622588744346 0.003022924865033 + 29 -0.001852232327048 -0.000390141310886 0.001630557472068 + 29 0.000194004660483 0.003290224107233 -0.000778411948832 + 29 0.002257720540807 0.000714393940313 -0.000548955301061 + 29 -0.000622755719005 -0.000962141489739 -0.001445395576928 + 29 0.000268559546088 -0.001314478163825 0.001050209956103 + 29 -0.000493924296065 -0.000039307949024 0.001019399807623 + 29 0.002678060428369 -0.000493528033884 -0.000835665867743 + 29 -0.004742268758002 -0.002920529830028 0.002385969921779 + 29 0.002631436792896 0.001544208205206 0.000838411772253 + 29 0.001068458813130 -0.001927432354006 0.002417554876578 + 29 0.001350827011692 0.001501359659663 0.001453536107128 + 29 -0.000483342075675 -0.000087871592211 -0.000552538476037 + 29 0.001822517462174 -0.000011125350021 -0.000146270339655 + 29 0.001253899896475 0.001583014564317 0.000094932928157 + 29 -0.001007357037963 -0.000280439333228 0.003444733861720 + 29 0.003106926241832 0.002444071148233 0.001979520261769 + 29 0.000563827574474 -0.003394705546395 0.003379957397182 + 29 -0.000812420443466 -0.002611852256312 -0.002046294473761 + 29 -0.001228667776544 0.001005888370929 0.003738371227892 + 29 -0.000835289924786 0.001685229950959 0.002321912527324 + 29 0.001600501291131 0.000335159405515 -0.002544652504678 + 29 -0.000909953347786 -0.004026069881232 0.001359663365550 + 29 0.000084575772864 -0.000194206552547 0.001530135439966 + 29 -0.001069521544036 0.002418729653381 0.003311921363588 + 29 -0.001033443895837 0.001463826433332 0.000426987328212 + 29 -0.000221465658994 0.001149557924423 -0.000688999886771 + 29 0.000044843024743 0.003244817067291 0.000453418556566 + 29 -0.001037489332627 0.000215126912195 0.004058997117609 + 29 0.000047673038580 -0.002359047152460 0.000396590119784 + 29 -0.000928956785626 -0.001085734786383 0.001486463362089 + 29 0.002457418843358 0.002963141811361 0.000744438651281 + 29 -0.000764453445759 0.000643983544093 -0.001650336913359 + 29 -0.001531112987581 0.000942882696238 0.000198138388048 + 29 -0.002116587701261 -0.002215941613120 -0.001217837178300 + 29 -0.000349468080371 0.000948863820118 -0.000499671537874 + 29 -0.000316712151541 -0.000395141636062 -0.001461459307210 + 29 0.001288865022376 -0.001557060063671 -0.001779490035291 + 29 -0.001121883611313 0.001696662171790 0.001366276382859 + 29 -0.000198294066663 -0.002199032150704 0.001338541930848 + 29 0.001649095459436 0.000304390352348 -0.001064051653485 + 29 -0.001346876784880 0.000564869572079 0.000396637857058 + 29 0.000931772642275 -0.001152285598939 0.001827922329044 + 29 -0.000904554394289 0.001930897341251 -0.002134088692562 + 29 0.002940757142685 -0.000777342128631 0.002255978746953 + 29 0.004302535009493 0.001292114403875 -0.001743033853640 + 29 -0.002347636747750 -0.001467058725960 0.000920540191409 + 29 0.001286245800714 -0.000773651246091 -0.001001662732486 + 29 0.002154176896648 0.001536322469232 0.000406972365663 + 29 -0.002330061423649 -0.002676749758497 -0.001717867416735 + 29 -0.002213407342994 0.002219333354934 0.000668866726485 + 29 -0.002110392406645 -0.000254119580019 -0.000666628837044 + 29 0.003478531349112 0.001673467188715 -0.000734879691283 + 29 0.001799568243294 -0.002456532163683 0.002896534652810 + 29 0.000258177207757 -0.001473590158623 -0.001958459139777 + 29 -0.001049474529853 0.001871032683660 0.004004166071964 + 29 0.000774866459943 -0.000984006337362 -0.000948116891617 + 29 0.001986365205415 -0.002389291641293 0.003884441007420 + 29 -0.001798039346600 0.000380328132564 0.004493844409011 + 29 -0.000526954676864 -0.001266192451155 -0.003495366928710 + 29 0.001447616511795 -0.001720277117996 0.002604903670832 + 29 0.000669721108824 -0.001794817239245 -0.002689308503748 + 29 -0.001731868419103 -0.000248777127720 0.002152284232232 + 29 -0.001717096742124 0.002481721326406 0.000964944789609 + 29 0.001380329411991 -0.001533752068646 -0.001279576609562 + 29 0.000290544774848 -0.001809062606903 -0.001085526738466 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459059E+06 + 29 0.1662235717E+03 -0.1678524379E+04 0.1899789747E+02 + 29 0.1662161068E+03 -0.1678747428E+04 0.1899743140E+02 + 29 0.1661510720E+03 -0.1678718343E+04 0.1899864033E+02 + 29 0.1661631507E+03 -0.1678410386E+04 0.1900253154E+02 + 29 0.1661961621E+03 -0.1678537353E+04 0.1900201854E+02 + 29 0.1661480414E+03 -0.1678485438E+04 0.1900157412E+02 + 29 0.1662724717E+03 -0.1678169497E+04 0.1900365429E+02 + 29 0.1662340079E+03 -0.1678589928E+04 0.1899693363E+02 + 29 0.1661772372E+03 -0.1678718610E+04 0.1899799158E+02 + 29 0.1662441561E+03 -0.1678543128E+04 0.1900033827E+02 + 29 0.1661524950E+03 -0.1678709080E+04 0.1900100734E+02 + 29 0.1661950727E+03 -0.1678563777E+04 0.1899823452E+02 + 29 0.1661663818E+03 -0.1678530660E+04 0.1900029899E+02 + 29 0.1661903110E+03 -0.1678500055E+04 0.1900164994E+02 + 29 0.1661634784E+03 -0.1678934418E+04 0.1899531800E+02 + 29 0.1661367076E+03 -0.1678638341E+04 0.1899989196E+02 + 29 0.1661781030E+03 -0.1678631180E+04 0.1899954028E+02 + 29 0.1661955317E+03 -0.1678287385E+04 0.1900175895E+02 + 29 0.1661976373E+03 -0.1678658862E+04 0.1899786753E+02 + 29 0.1661623908E+03 -0.1678976757E+04 0.1899626692E+02 + 29 0.1661957979E+03 -0.1678550505E+04 0.1900068919E+02 + 29 0.1661910652E+03 -0.1678883945E+04 0.1899588270E+02 + 29 0.1662623470E+03 -0.1678169060E+04 0.1900244921E+02 + 29 0.1661699095E+03 -0.1678574022E+04 0.1899899160E+02 + 29 0.1662428221E+03 -0.1678596715E+04 0.1899746364E+02 + 29 0.1661862817E+03 -0.1678389385E+04 0.1900245329E+02 + 29 0.1661683174E+03 -0.1678607841E+04 0.1899810581E+02 + 29 0.1662190707E+03 -0.1678506031E+04 0.1899932646E+02 + 29 0.1661991260E+03 -0.1678267165E+04 0.1900432160E+02 + 29 0.1662651351E+03 -0.1678208853E+04 0.1900091214E+02 + 29 0.1661913876E+03 -0.1678473735E+04 0.1899978631E+02 + 29 0.1662799483E+03 -0.1677987964E+04 0.1900324205E+02 + 29 0.1661786316E+03 -0.1678420002E+04 0.1900188187E+02 + 29 0.1661933598E+03 -0.1678262858E+04 0.1900356638E+02 + 29 0.1661408608E+03 -0.1678663537E+04 0.1899658157E+02 + 29 0.1661306058E+03 -0.1678815822E+04 0.1899711570E+02 + 29 0.1662218283E+03 -0.1678650712E+04 0.1899938940E+02 + 29 0.1661642004E+03 -0.1678820654E+04 0.1899740032E+02 + 29 0.1661523728E+03 -0.1678724380E+04 0.1899525378E+02 + 29 0.1663104921E+03 -0.1678332144E+04 0.1900241383E+02 + 29 0.1662145784E+03 -0.1678235809E+04 0.1900315958E+02 + 29 0.1661573246E+03 -0.1678719748E+04 0.1899678447E+02 + 29 0.1662170663E+03 -0.1678450573E+04 0.1900022665E+02 + 29 0.1661705322E+03 -0.1678564313E+04 0.1900035957E+02 + 29 0.1662137096E+03 -0.1678700344E+04 0.1899898485E+02 + 29 0.1662118124E+03 -0.1678496274E+04 0.1899870479E+02 + 29 0.1662450917E+03 -0.1678248734E+04 0.1900228359E+02 + 29 0.1661516573E+03 -0.1678682287E+04 0.1899665098E+02 + 29 0.1661510798E+03 -0.1678368294E+04 0.1900342254E+02 + 29 0.1662355027E+03 -0.1678275890E+04 0.1899980606E+02 + 29 0.1662286135E+03 -0.1678427976E+04 0.1899999972E+02 + 29 0.1661817978E+03 -0.1678400182E+04 0.1900099672E+02 + 29 0.1661977968E+03 -0.1678486810E+04 0.1899813637E+02 + 29 0.1663191765E+03 -0.1677979636E+04 0.1900201214E+02 + 29 0.1662507393E+03 -0.1678209911E+04 0.1900149253E+02 + 29 0.1662172655E+03 -0.1678215053E+04 0.1900158842E+02 + 29 0.1661829808E+03 -0.1678424950E+04 0.1900076456E+02 + 29 0.1662294378E+03 -0.1678259370E+04 0.1900107427E+02 + 29 0.1663015191E+03 -0.1678203155E+04 0.1900010528E+02 + 29 0.1662381581E+03 -0.1678067921E+04 0.1900299857E+02 + 29 0.1662226704E+03 -0.1678387301E+04 0.1899940159E+02 + 29 0.1662216240E+03 -0.1678521085E+04 0.1899708671E+02 + 29 0.1661821364E+03 -0.1678196738E+04 0.1900307354E+02 + 29 0.1661502851E+03 -0.1678662566E+04 0.1899684118E+02 + 29 0.1662109998E+03 -0.1678271577E+04 0.1899953524E+02 + 29 0.1661526212E+03 -0.1678770629E+04 0.1899669927E+02 + 29 0.1662126157E+03 -0.1678142935E+04 0.1900408481E+02 + 29 0.1662011682E+03 -0.1678340001E+04 0.1900045608E+02 + 29 0.1663081907E+03 -0.1677866310E+04 0.1900333747E+02 + 29 0.1661885325E+03 -0.1678299171E+04 0.1900206057E+02 + 29 0.1661877573E+03 -0.1678677188E+04 0.1899831400E+02 + 29 0.1662868599E+03 -0.1678324796E+04 0.1900144699E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9900000000E+02, Etot,Ep,Ek (eV) = -0.3576786372E+06 -0.3576792410E+06 0.6038139369E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9900000000E+02 0.64879E+02 0.30000E+03 0.30770E+03 0.10000E+03 0.30462E+05 + TOTAL MOMENTUM + 0.65075E+00 -0.59085E+00 0.27012E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3133768299E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726522E+03 0.538198E-01 0.240778E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.538211E-01 0.726469E+03 -0.295961E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.240930E-01 -0.295970E+00 0.727333E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628596670E-02 -0.3428845641E-06 -0.1534453658E-06 + -0.3428845641E-06 -0.4628255304E-02 0.1885564701E-05 + -0.1534453658E-06 0.1885564701E-05 -0.4633762827E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002672148266734 0.996855288302798 0.989328538200109 1 1 1 + 29 0.161716414462482 0.155163861044535 0.990173243062107 1 1 1 + 29 0.161818805000883 0.992460013965230 0.249585077924355 1 1 1 + 29 0.998204590141631 0.167187562764851 0.256319632301476 1 1 1 + 29 0.978778462406720 0.000844453303451 0.482237713474017 1 1 1 + 29 0.168218272449413 0.151781232716433 0.513121954696393 1 1 1 + 29 0.176599320461173 0.995608300369202 0.754915016933737 1 1 1 + 29 0.992360597599923 0.154730244208261 0.740781584889986 1 1 1 + 29 0.992337371624469 0.323893953528582 0.019136486829526 1 1 1 + 29 0.157521585320506 0.484856773341258 0.016271501457653 1 1 1 + 29 0.164040493076917 0.335371024843434 0.283829500252693 1 1 1 + 29 0.006746129028253 0.508232476122758 0.271227357276483 1 1 1 + 29 0.996628619709718 0.331384230864546 0.502774371117241 1 1 1 + 29 0.171661912246550 0.502949557280213 0.529676596193868 1 1 1 + 29 0.179215862778391 0.320282650264947 0.747703917751867 1 1 1 + 29 0.998565877113688 0.494585066120116 0.771367249903517 1 1 1 + 29 0.994112440372250 0.675001956660070 0.007968879303259 1 1 1 + 29 0.168558094294058 0.834226751443571 0.999174199951159 1 1 1 + 29 0.173595612413505 0.668830611349553 0.276838919487716 1 1 1 + 29 0.006454448284411 0.820720426431393 0.263580669707811 1 1 1 + 29 0.000760397835577 0.663415566168545 0.527145381508890 1 1 1 + 29 0.179437872574012 0.826491309052304 0.526870276759959 1 1 1 + 29 0.166988722302934 0.655221070244462 0.780195585593869 1 1 1 + 29 0.003708546416851 0.842796110237137 0.739328930445640 1 1 1 + 29 0.328330002749076 0.004410890450072 0.009954096457681 1 1 1 + 29 0.501629962671252 0.163239934615760 0.982534873370178 1 1 1 + 29 0.500493029169823 0.010603644920606 0.253456360332364 1 1 1 + 29 0.332221725289218 0.162757854632404 0.263352999510815 1 1 1 + 29 0.345583374254012 0.001602525912918 0.496101560394856 1 1 1 + 29 0.510051159803585 0.177101617588749 0.505566554760936 1 1 1 + 29 0.513411905892619 0.006910694157905 0.728901155622409 1 1 1 + 29 0.342592141270925 0.163652374746396 0.737653766494977 1 1 1 + 29 0.328329432619044 0.317843024391348 0.017187705631729 1 1 1 + 29 0.499725135839053 0.505931578080049 0.015842616853101 1 1 1 + 29 0.501829633116218 0.325354419253782 0.240195990980145 1 1 1 + 29 0.330430046715476 0.496787065202277 0.256182448147205 1 1 1 + 29 0.348582372410052 0.327949965692337 0.511065186998603 1 1 1 + 29 0.503986973190107 0.503265260452106 0.507146954219098 1 1 1 + 29 0.498108025186853 0.336445067132082 0.773906501265556 1 1 1 + 29 0.325934881835130 0.499065017988039 0.809646253833343 1 1 1 + 29 0.329202184212425 0.669725343741329 0.027648762067953 1 1 1 + 29 0.507629172508185 0.829643943735442 0.014771136003570 1 1 1 + 29 0.499966624291365 0.666515677943225 0.276592052046942 1 1 1 + 29 0.337435239099512 0.840462246806250 0.251471771307506 1 1 1 + 29 0.331714103526497 0.657684599246207 0.547097320978445 1 1 1 + 29 0.505492007748202 0.824736983194304 0.508061594931795 1 1 1 + 29 0.504666412761359 0.662487409401656 0.774647435451690 1 1 1 + 29 0.344246550316329 0.836369284709247 0.774615999160142 1 1 1 + 29 0.666509770599187 0.998787266416421 0.986288730268541 1 1 1 + 29 0.838569830834821 0.160346369667125 0.984107311743087 1 1 1 + 29 0.824789964042692 0.009014485854078 0.246746824033012 1 1 1 + 29 0.665293549519898 0.167225972538810 0.227772986240001 1 1 1 + 29 0.671957673693896 0.004817241173954 0.493115080816790 1 1 1 + 29 0.827005576871576 0.179726545529423 0.499633200030319 1 1 1 + 29 0.831188156106376 0.001521049444926 0.744228354454582 1 1 1 + 29 0.676586681637640 0.172702479102780 0.739341909992991 1 1 1 + 29 0.676996940300145 0.345629161920678 0.995990879046681 1 1 1 + 29 0.842169771176460 0.498236734382865 0.026774013171388 1 1 1 + 29 0.826541644773318 0.325489915142714 0.259761005947050 1 1 1 + 29 0.669151794466164 0.499936308018982 0.251651714957708 1 1 1 + 29 0.666698785767390 0.346416223484790 0.501085878726599 1 1 1 + 29 0.830753700319909 0.498013474220197 0.483922001696115 1 1 1 + 29 0.834487736733263 0.336004543464679 0.753478436231868 1 1 1 + 29 0.675985306617268 0.504851603578405 0.760475966037279 1 1 1 + 29 0.666677382319227 0.666092423910260 0.009624283500663 1 1 1 + 29 0.825679307027272 0.844196065612082 0.001905754734525 1 1 1 + 29 0.830341106276139 0.664621474376621 0.246129375897836 1 1 1 + 29 0.670014147508458 0.829893089600695 0.258910095646883 1 1 1 + 29 0.664179555013256 0.664348547251868 0.503845181904337 1 1 1 + 29 0.821684655014402 0.827915827306905 0.502496042071695 1 1 1 + 29 0.840737194827843 0.670878270685891 0.756967212485399 1 1 1 + 29 0.662343789937041 0.816835713848462 0.739203818145716 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002672148266734 -0.003144711697201 -0.010671461799890 1 1 1 + 29 0.161716414462482 0.155163861044536 -0.009826756937892 1 1 1 + 29 0.161818805000883 -0.007539986034771 0.249585077924355 1 1 1 + 29 -0.001795409858371 0.167187562764852 0.256319632301476 1 1 1 + 29 -0.021221537593281 0.000844453303451 0.482237713474017 1 1 1 + 29 0.168218272449413 0.151781232716432 0.513121954696393 1 1 1 + 29 0.176599320461173 -0.004391699630798 0.754915016933737 1 1 1 + 29 -0.007639402400076 0.154730244208261 0.740781584889987 1 1 1 + 29 -0.007662628375531 0.323893953528581 0.019136486829527 1 1 1 + 29 0.157521585320506 0.484856773341258 0.016271501457653 1 1 1 + 29 0.164040493076917 0.335371024843434 0.283829500252693 1 1 1 + 29 0.006746129028254 0.508232476122759 0.271227357276483 1 1 1 + 29 -0.003371380290283 0.331384230864547 0.502774371117240 1 1 1 + 29 0.171661912246550 0.502949557280213 0.529676596193869 1 1 1 + 29 0.179215862778391 0.320282650264948 0.747703917751867 1 1 1 + 29 -0.001434122886312 0.494585066120116 0.771367249903517 1 1 1 + 29 -0.005887559627749 0.675001956660069 0.007968879303260 1 1 1 + 29 0.168558094294059 0.834226751443572 -0.000825800048842 1 1 1 + 29 0.173595612413505 0.668830611349553 0.276838919487716 1 1 1 + 29 0.006454448284410 0.820720426431393 0.263580669707811 1 1 1 + 29 0.000760397835578 0.663415566168547 0.527145381508890 1 1 1 + 29 0.179437872574012 0.826491309052304 0.526870276759958 1 1 1 + 29 0.166988722302934 0.655221070244462 0.780195585593869 1 1 1 + 29 0.003708546416850 0.842796110237137 0.739328930445640 1 1 1 + 29 0.328330002749076 0.004410890450071 0.009954096457681 1 1 1 + 29 0.501629962671251 0.163239934615759 -0.017465126629821 1 1 1 + 29 0.500493029169823 0.010603644920605 0.253456360332365 1 1 1 + 29 0.332221725289217 0.162757854632403 0.263352999510815 1 1 1 + 29 0.345583374254013 0.001602525912919 0.496101560394856 1 1 1 + 29 0.510051159803584 0.177101617588749 0.505566554760937 1 1 1 + 29 0.513411905892620 0.006910694157906 0.728901155622408 1 1 1 + 29 0.342592141270925 0.163652374746397 0.737653766494979 1 1 1 + 29 0.328329432619044 0.317843024391348 0.017187705631728 1 1 1 + 29 0.499725135839054 0.505931578080050 0.015842616853101 1 1 1 + 29 0.501829633116219 0.325354419253782 0.240195990980145 1 1 1 + 29 0.330430046715476 0.496787065202277 0.256182448147204 1 1 1 + 29 0.348582372410052 0.327949965692336 0.511065186998602 1 1 1 + 29 0.503986973190108 0.503265260452106 0.507146954219097 1 1 1 + 29 0.498108025186853 0.336445067132082 0.773906501265556 1 1 1 + 29 0.325934881835130 0.499065017988038 0.809646253833343 1 1 1 + 29 0.329202184212425 0.669725343741330 0.027648762067952 1 1 1 + 29 0.507629172508185 0.829643943735441 0.014771136003570 1 1 1 + 29 0.499966624291365 0.666515677943225 0.276592052046943 1 1 1 + 29 0.337435239099511 0.840462246806249 0.251471771307506 1 1 1 + 29 0.331714103526498 0.657684599246205 0.547097320978445 1 1 1 + 29 0.505492007748202 0.824736983194305 0.508061594931795 1 1 1 + 29 0.504666412761359 0.662487409401656 0.774647435451689 1 1 1 + 29 0.344246550316329 0.836369284709247 0.774615999160141 1 1 1 + 29 0.666509770599186 -0.001212733583579 -0.013711269731459 1 1 1 + 29 0.838569830834821 0.160346369667124 -0.015892688256914 1 1 1 + 29 0.824789964042692 0.009014485854079 0.246746824033013 1 1 1 + 29 0.665293549519898 0.167225972538809 0.227772986240001 1 1 1 + 29 0.671957673693897 0.004817241173954 0.493115080816791 1 1 1 + 29 0.827005576871576 0.179726545529422 0.499633200030319 1 1 1 + 29 0.831188156106376 0.001521049444926 0.744228354454582 1 1 1 + 29 0.676586681637641 0.172702479102781 0.739341909992990 1 1 1 + 29 0.676996940300146 0.345629161920678 -0.004009120953318 1 1 1 + 29 0.842169771176461 0.498236734382865 0.026774013171389 1 1 1 + 29 0.826541644773319 0.325489915142714 0.259761005947050 1 1 1 + 29 0.669151794466164 0.499936308018982 0.251651714957708 1 1 1 + 29 0.666698785767390 0.346416223484790 0.501085878726600 1 1 1 + 29 0.830753700319909 0.498013474220198 0.483922001696116 1 1 1 + 29 0.834487736733263 0.336004543464680 0.753478436231869 1 1 1 + 29 0.675985306617268 0.504851603578404 0.760475966037279 1 1 1 + 29 0.666677382319227 0.666092423910260 0.009624283500663 1 1 1 + 29 0.825679307027272 0.844196065612080 0.001905754734525 1 1 1 + 29 0.830341106276139 0.664621474376621 0.246129375897837 1 1 1 + 29 0.670014147508456 0.829893089600695 0.258910095646884 1 1 1 + 29 0.664179555013256 0.664348547251867 0.503845181904337 1 1 1 + 29 0.821684655014402 0.827915827306905 0.502496042071694 1 1 1 + 29 0.840737194827842 0.670878270685891 0.756967212485398 1 1 1 + 29 0.662343789937041 0.816835713848461 0.739203818145715 1 1 1 + Force (-force, eV/Angstrom) + 29 0.382057434621066 0.187416405316754 -0.746858187351151 + 29 -0.000477318824315 -0.802566970929406 -0.532364577547258 + 29 0.057097613998626 -0.284838979420835 -0.545627420784041 + 29 -0.271712647887706 0.316484143139688 0.135235759194834 + 29 -0.957716699975783 0.307114694100227 -0.393567839920878 + 29 0.356884028885281 -0.328619902096358 0.623516207775402 + 29 0.184975491460423 -0.087211768896753 0.402232029265437 + 29 -0.760165429326113 -0.713103050562553 0.061620837928749 + 29 -0.614102972151931 -0.259198884728678 0.460763172152345 + 29 0.034370074547018 -0.238920263039525 -0.328560304570297 + 29 -0.390759742327030 0.429521026797827 0.479054045162134 + 29 0.004852633193141 0.206431053023423 0.213212741396556 + 29 -0.327867199078988 -0.223063586227027 -0.532293237454056 + 29 0.110864109026700 0.612920965800732 0.290659854777718 + 29 0.849163329578139 -0.408031539664905 -0.175578390612310 + 29 -0.033945278941139 0.085418995266139 0.384004948167162 + 29 -0.460099117577822 0.221703545208196 0.120390231823512 + 29 0.268238294991090 0.252686293978107 -0.358327094376857 + 29 -0.006377107755250 0.152254603736413 0.212302957964241 + 29 0.433621876446868 -0.555033015746580 -0.164655727186357 + 29 -0.210336384952354 -0.087556271803378 0.489242260536727 + 29 0.142128928738844 -0.308020462522115 0.519393408063979 + 29 0.411430059418124 -0.774337715268151 0.072539939783257 + 29 0.363621876763722 0.384326273536178 -0.321049216146374 + 29 -0.795809152799509 0.020132153102933 0.141698786447445 + 29 -0.144547997262570 0.119859934266113 -0.564399266654748 + 29 -0.476101099793020 0.638556671151374 0.328124912654890 + 29 0.293622312610991 -0.265284292128306 0.192524771847116 + 29 0.483524454467291 0.542145365275618 -0.416271922744689 + 29 -0.209662250675817 0.257181032497151 0.439693855356564 + 29 0.350036910275893 0.688615682669042 -0.657057485479573 + 29 0.265638369517101 0.313555280284795 -0.772426712704064 + 29 0.173923845050634 -0.229877803969343 0.098451699766109 + 29 -0.237964838206664 0.382943636128289 -0.321339542725919 + 29 -0.107442059185495 -0.516819536606188 -0.178534823713546 + 29 -0.188659143927249 0.147530707447954 -0.397855644335905 + 29 0.648834750678737 -0.846784430070835 0.432374330496605 + 29 0.427316591637699 0.448292534688519 -0.323870194176048 + 29 -0.318378754081282 -0.448511403745854 0.501562010906664 + 29 -0.552747877925474 0.347023147634122 1.330535359046632 + 29 -0.408465531391221 -0.029890388412768 0.240827701188752 + 29 0.216061857749905 -0.405192300498772 0.026298138734737 + 29 0.474493434423161 0.095021466923934 0.890124657613771 + 29 0.006016521735697 0.300382926307486 -0.442387599487342 + 29 -0.563429089613511 -0.201441706152390 0.761742856028151 + 29 0.778149575794862 -0.640377919911471 0.088024837891276 + 29 0.595404421567146 0.185332703097130 0.487977571825931 + 29 -0.139491197304450 0.117897495438267 0.469191054966248 + 29 0.281759620053578 -0.046740461795151 -0.220143447862299 + 29 0.466970034916867 -0.303312700054234 -0.755534898775942 + 29 -0.333243017246129 0.439859432979383 0.356959611414947 + 29 -0.028448676949316 -0.168142151090764 -0.388467851799985 + 29 0.246706570040934 0.151965247427031 0.006072263039725 + 29 -0.102548125539417 0.825765482379045 0.117952948817956 + 29 0.328674408018803 0.644903217534394 0.171786503601745 + 29 0.664696639966707 -0.113084488252516 -0.699363263910417 + 29 0.518791304806268 0.835566064877943 -0.248270951013972 + 29 0.050553440196963 -0.136849190522516 0.735785622390383 + 29 -0.374649690383580 -0.379095047551729 0.705005135713467 + 29 0.576559470561299 -0.073977763701097 0.063605893238025 + 29 0.402277640901994 0.565507271602974 -0.362048466273144 + 29 -0.416629900078904 -0.391832125561334 -1.096950331974389 + 29 -0.306690937871535 -0.218290763695057 0.043004197461659 + 29 0.158519969684868 -0.043593903224512 0.202535451707315 + 29 -0.423415577707406 0.023583179523777 -0.026141233199595 + 29 -0.480380211189002 0.667394113773533 0.092304423339555 + 29 -0.304095512804925 -0.557757494660147 -0.561572963720742 + 29 0.391828815309190 -0.446206717561140 0.306431927099495 + 29 -0.550832843908206 0.647211033986725 0.000302645766130 + 29 -1.039264474347546 -0.174604720150948 0.131294642229338 + 29 0.473895028198700 0.323634547719001 -0.226266638535023 + 29 -0.355510882145243 -1.195713466525041 -1.060726572459425 + Velocity (bohr/fs) + 29 0.000428752538272 -0.001008186899177 -0.000081529350233 + 29 0.002047693670691 -0.003521027960408 0.002229227461341 + 29 0.000775689987406 0.002579054737899 0.002870374393173 + 29 -0.002347978349006 -0.001070022697628 -0.001396462005445 + 29 0.002267685723131 0.000009779310293 0.001133734194726 + 29 0.000282045596574 -0.000194405619432 0.000753276681656 + 29 0.000150617779335 0.001583071430521 0.002790518970066 + 29 -0.001566153363709 -0.000174608551510 0.001548245625800 + 29 0.000358209539170 0.003232704371572 -0.000876929294590 + 29 0.002158482506013 0.000752826205269 -0.000435551927335 + 29 -0.000487382660218 -0.001043815061586 -0.001522639694629 + 29 0.000256936505192 -0.001319880995442 0.000948173415882 + 29 -0.000382580234364 0.000025017531811 0.001128697593803 + 29 0.002540327198292 -0.000646177840486 -0.000884876669741 + 29 -0.004791770772986 -0.002689541252752 0.002340027450907 + 29 0.002535786426517 0.001458510052855 0.000697240277754 + 29 0.001155172860640 -0.001912549545111 0.002287083142515 + 29 0.001222115495753 0.001370670263403 0.001495369576222 + 29 -0.000462763897483 -0.000127042209286 -0.000590593270972 + 29 0.001627929511491 0.000144813776615 -0.000094450911347 + 29 0.001262410975055 0.001545040798439 -0.000046335203478 + 29 -0.001006893104482 -0.000182639059623 0.003161851230302 + 29 0.002868594292260 0.002564305910293 0.001880897770236 + 29 0.000439281823337 -0.003368003504635 0.003335123834444 + 29 -0.000557973842096 -0.002513562175681 -0.002005907676461 + 29 -0.001138908296351 0.000931728290858 0.003748075701596 + 29 -0.000668343739545 0.001438624739195 0.002137185728050 + 29 0.001454410555856 0.000397153299479 -0.002498405090770 + 29 -0.001009669788882 -0.004018913496639 0.001422388567303 + 29 0.000141155778346 -0.000258226441696 0.001345897557489 + 29 -0.001124609106407 0.002129797307262 0.003364559201501 + 29 -0.001067449981054 0.001317745336448 0.000626749939713 + 29 -0.000261831072479 0.001168235523308 -0.000688954157995 + 29 0.000110281996782 0.003009029625128 0.000525576697500 + 29 -0.000966216248636 0.000351473404962 0.003947919463709 + 29 0.000098569686295 -0.002306620365064 0.000492314307465 + 29 -0.001073626355027 -0.000804825098179 0.001305391564776 + 29 0.002240174391422 0.002719781009741 0.000805488974367 + 29 -0.000644565661911 0.000744245374272 -0.001726567278333 + 29 -0.001315303617339 0.000808991936437 -0.000183042301701 + 29 -0.001917816128356 -0.002119550314745 -0.001238103450268 + 29 -0.000395989560250 0.001024989133520 -0.000486517828536 + 29 -0.000437605487341 -0.000406078862084 -0.001653867324792 + 29 0.001235979019296 -0.001579628414989 -0.001584689676691 + 29 -0.000919403949163 0.001685906252116 0.001098040490793 + 29 -0.000409074125403 -0.001931772189178 0.001260411687894 + 29 0.001416087015735 0.000240347445235 -0.001159715866608 + 29 -0.001254572361812 0.000509781366857 0.000248801544715 + 29 0.000815083991534 -0.001093678372601 0.001816703293430 + 29 -0.000999771924742 0.001939542948222 -0.001837352708810 + 29 0.002917987703809 -0.000868903121753 0.002066371013218 + 29 0.004139110210463 0.001288057180849 -0.001564964498074 + 29 -0.002323522454902 -0.001450992064318 0.000882555946429 + 29 0.001264614453737 -0.000975024529562 -0.000995078279799 + 29 0.001976526574605 0.001294235879949 0.000342814731859 + 29 -0.002425121291171 -0.002539117615796 -0.001453454366885 + 29 -0.002270864236710 0.001896869070205 0.000711583721084 + 29 -0.002040983300043 -0.000206526254534 -0.000846967514895 + 29 0.003444917086764 0.001712570731401 -0.000904555583392 + 29 0.001566248773845 -0.002338811263670 0.002763400795645 + 29 0.000133942581374 -0.001573407546659 -0.001779251213193 + 29 -0.000891103939629 0.001907302621746 0.004152262391065 + 29 0.000830864339102 -0.000883278483434 -0.000922615890943 + 29 0.001863030847873 -0.002282774369836 0.003673220841170 + 29 -0.001607613725445 0.000359083667240 0.004322490345556 + 29 -0.000371320256843 -0.001403092030109 -0.003382128998900 + 29 0.001475426914974 -0.001495025586661 0.002658608318248 + 29 0.000532508173970 -0.001598319788344 -0.002669704961903 + 29 -0.001508857231971 -0.000420919604966 0.002067124746801 + 29 -0.001356709665125 0.002432164650508 0.000889955486975 + 29 0.001192425324930 -0.001563136029123 -0.001165298147489 + 29 0.000378767989827 -0.001401013787116 -0.000745210203995 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459050E+06 + 29 0.1662236106E+03 -0.1678524083E+04 0.1899789389E+02 + 29 0.1662173297E+03 -0.1678743597E+04 0.1899741985E+02 + 29 0.1661503339E+03 -0.1678716561E+04 0.1899863228E+02 + 29 0.1661630770E+03 -0.1678417189E+04 0.1900255451E+02 + 29 0.1661961525E+03 -0.1678534928E+04 0.1900201299E+02 + 29 0.1661476513E+03 -0.1678491789E+04 0.1900160451E+02 + 29 0.1662741008E+03 -0.1678163675E+04 0.1900363279E+02 + 29 0.1662350903E+03 -0.1678584554E+04 0.1899700137E+02 + 29 0.1661765190E+03 -0.1678719319E+04 0.1899800644E+02 + 29 0.1662451670E+03 -0.1678533147E+04 0.1900038647E+02 + 29 0.1661519319E+03 -0.1678706144E+04 0.1900093750E+02 + 29 0.1661940036E+03 -0.1678567428E+04 0.1899822817E+02 + 29 0.1661662244E+03 -0.1678532943E+04 0.1900031377E+02 + 29 0.1661890645E+03 -0.1678508022E+04 0.1900163496E+02 + 29 0.1661620467E+03 -0.1678926739E+04 0.1899526538E+02 + 29 0.1661362938E+03 -0.1678637468E+04 0.1899984839E+02 + 29 0.1661774021E+03 -0.1678632775E+04 0.1899952234E+02 + 29 0.1661962045E+03 -0.1678276486E+04 0.1900170259E+02 + 29 0.1661973759E+03 -0.1678661192E+04 0.1899787977E+02 + 29 0.1661622452E+03 -0.1678973562E+04 0.1899625736E+02 + 29 0.1661958844E+03 -0.1678551496E+04 0.1900071471E+02 + 29 0.1661909645E+03 -0.1678880488E+04 0.1899589032E+02 + 29 0.1662630412E+03 -0.1678157783E+04 0.1900242949E+02 + 29 0.1661697237E+03 -0.1678577174E+04 0.1899903072E+02 + 29 0.1662442153E+03 -0.1678586763E+04 0.1899749931E+02 + 29 0.1661852175E+03 -0.1678394895E+04 0.1900243881E+02 + 29 0.1661684148E+03 -0.1678612113E+04 0.1899811801E+02 + 29 0.1662179298E+03 -0.1678502622E+04 0.1899931897E+02 + 29 0.1661968880E+03 -0.1678270314E+04 0.1900425434E+02 + 29 0.1662662258E+03 -0.1678204364E+04 0.1900097130E+02 + 29 0.1661912467E+03 -0.1678474247E+04 0.1899977123E+02 + 29 0.1662802279E+03 -0.1677986657E+04 0.1900323726E+02 + 29 0.1661789445E+03 -0.1678424432E+04 0.1900190392E+02 + 29 0.1661926727E+03 -0.1678264671E+04 0.1900354057E+02 + 29 0.1661403199E+03 -0.1678659766E+04 0.1899657397E+02 + 29 0.1661302944E+03 -0.1678813870E+04 0.1899712444E+02 + 29 0.1662215030E+03 -0.1678655178E+04 0.1899945123E+02 + 29 0.1661642662E+03 -0.1678818480E+04 0.1899733511E+02 + 29 0.1661513571E+03 -0.1678727510E+04 0.1899525812E+02 + 29 0.1663116858E+03 -0.1678333083E+04 0.1900245462E+02 + 29 0.1662154613E+03 -0.1678232930E+04 0.1900316748E+02 + 29 0.1661573582E+03 -0.1678722024E+04 0.1899679819E+02 + 29 0.1662167025E+03 -0.1678446029E+04 0.1900022008E+02 + 29 0.1661700132E+03 -0.1678568978E+04 0.1900035712E+02 + 29 0.1662140789E+03 -0.1678691245E+04 0.1899893098E+02 + 29 0.1662116542E+03 -0.1678497589E+04 0.1899868292E+02 + 29 0.1662451061E+03 -0.1678242639E+04 0.1900223145E+02 + 29 0.1661522488E+03 -0.1678674036E+04 0.1899668924E+02 + 29 0.1661508086E+03 -0.1678373705E+04 0.1900343913E+02 + 29 0.1662355898E+03 -0.1678277824E+04 0.1899983950E+02 + 29 0.1662275428E+03 -0.1678427490E+04 0.1899997135E+02 + 29 0.1661808168E+03 -0.1678405609E+04 0.1900095971E+02 + 29 0.1661968630E+03 -0.1678490133E+04 0.1899813521E+02 + 29 0.1663186621E+03 -0.1677982323E+04 0.1900201500E+02 + 29 0.1662517678E+03 -0.1678208499E+04 0.1900150346E+02 + 29 0.1662169818E+03 -0.1678214442E+04 0.1900155517E+02 + 29 0.1661836843E+03 -0.1678427890E+04 0.1900082268E+02 + 29 0.1662297294E+03 -0.1678257184E+04 0.1900107903E+02 + 29 0.1663013196E+03 -0.1678203347E+04 0.1900013840E+02 + 29 0.1662391793E+03 -0.1678062172E+04 0.1900297182E+02 + 29 0.1662224821E+03 -0.1678384626E+04 0.1899937094E+02 + 29 0.1662208316E+03 -0.1678523555E+04 0.1899715094E+02 + 29 0.1661815511E+03 -0.1678198274E+04 0.1900302457E+02 + 29 0.1661506203E+03 -0.1678658063E+04 0.1899687025E+02 + 29 0.1662112908E+03 -0.1678274817E+04 0.1899955068E+02 + 29 0.1661522959E+03 -0.1678771425E+04 0.1899671304E+02 + 29 0.1662119934E+03 -0.1678149448E+04 0.1900406216E+02 + 29 0.1662005731E+03 -0.1678339028E+04 0.1900045549E+02 + 29 0.1663095640E+03 -0.1677866988E+04 0.1900339209E+02 + 29 0.1661883679E+03 -0.1678308394E+04 0.1900205408E+02 + 29 0.1661874026E+03 -0.1678677410E+04 0.1899832421E+02 + 29 0.1662886262E+03 -0.1678319412E+04 0.1900143697E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1000000000E+03, Etot,Ep,Ek (eV) = -0.3576786750E+06 -0.3576792516E+06 0.5765619444E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1000000000E+03 0.61951E+02 0.30000E+03 0.30524E+03 0.10000E+03 0.30524E+05 + TOTAL MOMENTUM + 0.63104E+00 -0.57216E+00 0.26176E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2154831738E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726552E+03 0.608305E-01 0.234327E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.608155E-01 0.726497E+03 -0.306549E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.234105E-01 -0.306546E+00 0.727353E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628785977E-02 -0.3874969910E-06 -0.1492163744E-06 + -0.3874969910E-06 -0.4628433548E-02 0.1952980909E-05 + -0.1492163744E-06 0.1952980909E-05 -0.4633890760E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002690035779100 0.996805639103302 0.989330503301543 1 1 1 + 29 0.161814598504186 0.155000646877963 0.990339150474864 1 1 1 + 29 0.161855597978736 0.992585662320219 0.249797235939760 1 1 1 + 29 0.998093910462396 0.167134046782213 0.256217780549010 1 1 1 + 29 0.978893883727740 0.000842776029899 0.482323377615807 1 1 1 + 29 0.168229301723905 0.151774207999458 0.513169594865609 1 1 1 + 29 0.176605249491802 0.995684813295358 0.755111496042694 1 1 1 + 29 0.992290817438068 0.154726855524480 0.740892289495888 1 1 1 + 29 0.992358838126623 0.324050763225985 0.019068587856806 1 1 1 + 29 0.157624837832508 0.484894538685730 0.016243620405443 1 1 1 + 29 0.164019855240860 0.335317975519452 0.283714969765719 1 1 1 + 29 0.006758414444149 0.508167749258807 0.271293315397217 1 1 1 + 29 0.996612567330208 0.331386989179945 0.502861127174079 1 1 1 + 29 0.171782938503034 0.502914291830707 0.529609908702146 1 1 1 + 29 0.178980177814909 0.320156546295665 0.747874054040097 1 1 1 + 29 0.998687697602846 0.494654400336970 0.771413370518023 1 1 1 + 29 0.994171042649351 0.674908706408817 0.008132105405545 1 1 1 + 29 0.168614816540599 0.834290705120667 0.999285503672769 1 1 1 + 29 0.173573468851142 0.668823456083445 0.276794218345716 1 1 1 + 29 0.006529472358862 0.820731248464024 0.263575602712361 1 1 1 + 29 0.000822396477233 0.663490258048578 0.527136920716620 1 1 1 + 29 0.179388601883479 0.826484704554354 0.527092234142834 1 1 1 + 29 0.167123387573507 0.655349432125738 0.780330100236752 1 1 1 + 29 0.003727067606870 0.842631938948049 0.739572159374626 1 1 1 + 29 0.328308810823560 0.004290232074511 0.009808345348792 1 1 1 + 29 0.501576365592101 0.163283770565241 0.982810352833038 1 1 1 + 29 0.500464311176135 0.010668160290951 0.253606628224557 1 1 1 + 29 0.332289407992757 0.162778750774525 0.263171294995124 1 1 1 + 29 0.345531584708628 0.001406042599636 0.496208222679391 1 1 1 + 29 0.510059392945489 0.177087439195200 0.505658743358536 1 1 1 + 29 0.513355538185515 0.007007999338740 0.729150023667852 1 1 1 + 29 0.342539103959860 0.163713365472361 0.737706939379584 1 1 1 + 29 0.328315663207625 0.317900644163743 0.017137123743600 1 1 1 + 29 0.499732086459261 0.506073175866495 0.015883784918702 1 1 1 + 29 0.501784056795770 0.325374882948014 0.240481798582479 1 1 1 + 29 0.330436091210576 0.496675438779913 0.256222026024958 1 1 1 + 29 0.348526361128908 0.327917294219756 0.511154539111648 1 1 1 + 29 0.504091396613431 0.503392532976447 0.507208280229671 1 1 1 + 29 0.498079345093395 0.336483885704878 0.773777068280731 1 1 1 + 29 0.325875679694621 0.499101381651920 0.809619142387907 1 1 1 + 29 0.329113085157001 0.669623926605223 0.027557192697112 1 1 1 + 29 0.507608676137315 0.829695920400570 0.014735869757496 1 1 1 + 29 0.499942326605715 0.666495543668642 0.276463774677953 1 1 1 + 29 0.337494458503625 0.840384409291413 0.251362436908604 1 1 1 + 29 0.331673958217184 0.657766841045728 0.547168307795785 1 1 1 + 29 0.505466956061916 0.824648835625328 0.508151321617652 1 1 1 + 29 0.504730149070316 0.662497638201599 0.774558913072987 1 1 1 + 29 0.344187372158102 0.836392903296206 0.774628974917984 1 1 1 + 29 0.666546882429606 0.998735154481862 0.986421695986172 1 1 1 + 29 0.838518631546703 0.160441484466818 0.983983088181956 1 1 1 + 29 0.824932201460694 0.008969750781278 0.246891696647179 1 1 1 + 29 0.665492206114699 0.167288905978913 0.227664505286428 1 1 1 + 29 0.671844543812291 0.004746608546489 0.493178490990683 1 1 1 + 29 0.827066927923430 0.179674025489494 0.499560397139939 1 1 1 + 29 0.831280627741676 0.001578597456446 0.744251209142508 1 1 1 + 29 0.676465759424735 0.172581526358442 0.739244707771794 1 1 1 + 29 0.676884433853096 0.345714271987918 0.996044658901124 1 1 1 + 29 0.842071558937523 0.498227788396734 0.026705386218562 1 1 1 + 29 0.826709436214228 0.325574676890423 0.259688559881903 1 1 1 + 29 0.669222862267608 0.499824686073775 0.251849793267769 1 1 1 + 29 0.666702396734000 0.346336831514516 0.500961709241387 1 1 1 + 29 0.830713886056350 0.498107661780470 0.484232132764988 1 1 1 + 29 0.834529717361028 0.335963718385494 0.753411630498471 1 1 1 + 29 0.676073525540205 0.504742456105636 0.760738022728671 1 1 1 + 29 0.666603261002062 0.666109476081264 0.009935432988376 1 1 1 + 29 0.825664860312521 0.844124127754728 0.001661542925236 1 1 1 + 29 0.830413973588914 0.664553690120242 0.246326470745550 1 1 1 + 29 0.670036941505313 0.829819573167427 0.258714877167145 1 1 1 + 29 0.664111059180940 0.664323842628178 0.503993847282958 1 1 1 + 29 0.821626867427634 0.828033662394415 0.502558671815795 1 1 1 + 29 0.840791056361708 0.670801061445290 0.756885775489092 1 1 1 + 29 0.662364435075725 0.816776895301461 0.739161341055015 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002690035779100 -0.003194360896697 -0.010669496698456 1 1 1 + 29 0.161814598504186 0.155000646877963 -0.009660849525136 1 1 1 + 29 0.161855597978736 -0.007414337679782 0.249797235939761 1 1 1 + 29 -0.001906089537605 0.167134046782213 0.256217780549010 1 1 1 + 29 -0.021106116272261 0.000842776029899 0.482323377615806 1 1 1 + 29 0.168229301723905 0.151774207999457 0.513169594865609 1 1 1 + 29 0.176605249491803 -0.004315186704642 0.755111496042694 1 1 1 + 29 -0.007709182561932 0.154726855524480 0.740892289495889 1 1 1 + 29 -0.007641161873377 0.324050763225984 0.019068587856806 1 1 1 + 29 0.157624837832508 0.484894538685729 0.016243620405443 1 1 1 + 29 0.164019855240861 0.335317975519452 0.283714969765719 1 1 1 + 29 0.006758414444150 0.508167749258808 0.271293315397217 1 1 1 + 29 -0.003387432669793 0.331386989179946 0.502861127174078 1 1 1 + 29 0.171782938503034 0.502914291830708 0.529609908702147 1 1 1 + 29 0.178980177814910 0.320156546295666 0.747874054040098 1 1 1 + 29 -0.001312302397154 0.494654400336970 0.771413370518023 1 1 1 + 29 -0.005828957350648 0.674908706408816 0.008132105405545 1 1 1 + 29 0.168614816540601 0.834290705120668 -0.000714496327231 1 1 1 + 29 0.173573468851141 0.668823456083445 0.276794218345716 1 1 1 + 29 0.006529472358861 0.820731248464024 0.263575602712361 1 1 1 + 29 0.000822396477234 0.663490258048580 0.527136920716620 1 1 1 + 29 0.179388601883480 0.826484704554355 0.527092234142833 1 1 1 + 29 0.167123387573506 0.655349432125738 0.780330100236752 1 1 1 + 29 0.003727067606868 0.842631938948049 0.739572159374626 1 1 1 + 29 0.328308810823560 0.004290232074510 0.009808345348793 1 1 1 + 29 0.501576365592100 0.163283770565240 -0.017189647166961 1 1 1 + 29 0.500464311176135 0.010668160290949 0.253606628224558 1 1 1 + 29 0.332289407992757 0.162778750774524 0.263171294995124 1 1 1 + 29 0.345531584708629 0.001406042599638 0.496208222679391 1 1 1 + 29 0.510059392945488 0.177087439195200 0.505658743358537 1 1 1 + 29 0.513355538185516 0.007007999338740 0.729150023667851 1 1 1 + 29 0.342539103959860 0.163713365472361 0.737706939379586 1 1 1 + 29 0.328315663207625 0.317900644163743 0.017137123743599 1 1 1 + 29 0.499732086459262 0.506073175866496 0.015883784918703 1 1 1 + 29 0.501784056795771 0.325374882948014 0.240481798582479 1 1 1 + 29 0.330436091210575 0.496675438779913 0.256222026024957 1 1 1 + 29 0.348526361128908 0.327917294219755 0.511154539111648 1 1 1 + 29 0.504091396613432 0.503392532976447 0.507208280229671 1 1 1 + 29 0.498079345093395 0.336483885704878 0.773777068280731 1 1 1 + 29 0.325875679694621 0.499101381651919 0.809619142387906 1 1 1 + 29 0.329113085157001 0.669623926605224 0.027557192697112 1 1 1 + 29 0.507608676137315 0.829695920400569 0.014735869757497 1 1 1 + 29 0.499942326605716 0.666495543668642 0.276463774677953 1 1 1 + 29 0.337494458503624 0.840384409291413 0.251362436908604 1 1 1 + 29 0.331673958217185 0.657766841045726 0.547168307795785 1 1 1 + 29 0.505466956061916 0.824648835625328 0.508151321617652 1 1 1 + 29 0.504730149070316 0.662497638201600 0.774558913072986 1 1 1 + 29 0.344187372158102 0.836392903296206 0.774628974917983 1 1 1 + 29 0.666546882429605 -0.001264845518138 -0.013578304013827 1 1 1 + 29 0.838518631546703 0.160441484466818 -0.016016911818045 1 1 1 + 29 0.824932201460695 0.008969750781279 0.246891696647179 1 1 1 + 29 0.665492206114698 0.167288905978913 0.227664505286429 1 1 1 + 29 0.671844543812292 0.004746608546489 0.493178490990684 1 1 1 + 29 0.827066927923431 0.179674025489493 0.499560397139940 1 1 1 + 29 0.831280627741676 0.001578597456446 0.744251209142507 1 1 1 + 29 0.676465759424736 0.172581526358443 0.739244707771792 1 1 1 + 29 0.676884433853097 0.345714271987919 -0.003955341098876 1 1 1 + 29 0.842071558937524 0.498227788396734 0.026705386218563 1 1 1 + 29 0.826709436214228 0.325574676890424 0.259688559881902 1 1 1 + 29 0.669222862267608 0.499824686073775 0.251849793267770 1 1 1 + 29 0.666702396734000 0.346336831514516 0.500961709241388 1 1 1 + 29 0.830713886056350 0.498107661780471 0.484232132764989 1 1 1 + 29 0.834529717361028 0.335963718385496 0.753411630498472 1 1 1 + 29 0.676073525540205 0.504742456105636 0.760738022728671 1 1 1 + 29 0.666603261002062 0.666109476081264 0.009935432988376 1 1 1 + 29 0.825664860312521 0.844124127754725 0.001661542925236 1 1 1 + 29 0.830413973588915 0.664553690120242 0.246326470745550 1 1 1 + 29 0.670036941505311 0.829819573167427 0.258714877167145 1 1 1 + 29 0.664111059180941 0.664323842628178 0.503993847282958 1 1 1 + 29 0.821626867427633 0.828033662394416 0.502558671815794 1 1 1 + 29 0.840791056361708 0.670801061445289 0.756885775489091 1 1 1 + 29 0.662364435075724 0.816776895301460 0.739161341055014 1 1 1 + Force (-force, eV/Angstrom) + 29 0.386841027259982 0.184541695059476 -0.751862488575900 + 29 0.007817942924908 -0.817728155538115 -0.532646255612568 + 29 0.054065965824643 -0.273537259963286 -0.539425869007032 + 29 -0.280965253440203 0.309619071726133 0.135895912759938 + 29 -0.958044527058937 0.310122302328008 -0.397738213333586 + 29 0.356067090413675 -0.331137067299305 0.626290792238734 + 29 0.190642922713416 -0.081668333326774 0.415127943669510 + 29 -0.771474964994222 -0.715858628486885 0.064185911689151 + 29 -0.617859821405825 -0.247071713078013 0.457663365603575 + 29 0.040853110255929 -0.239414654832747 -0.335922678714675 + 29 -0.389018328280887 0.430699931107394 0.473575736006452 + 29 0.007686933930741 0.205724045735487 0.214471649194297 + 29 -0.332532852251666 -0.221739770579412 -0.527531742029320 + 29 0.117077113072714 0.611131492917428 0.283988297949338 + 29 0.839351026155457 -0.417829898604111 -0.172404131284974 + 29 -0.030865768791251 0.086683186154290 0.386866844678072 + 29 -0.458574068956925 0.218170478599214 0.123577849228080 + 29 0.273124694328874 0.255407858895429 -0.361130637815964 + 29 -0.010244523364643 0.153198520070522 0.209788876454273 + 29 0.436734587528523 -0.558110171466265 -0.166010329237095 + 29 -0.211394773900141 -0.080826830578533 0.489811165333918 + 29 0.142041837670316 -0.309866365628362 0.530102282744791 + 29 0.424004318578507 -0.767460846705549 0.080747733180155 + 29 0.365244183352662 0.375271831489918 -0.317254261968604 + 29 -0.806878578561120 0.011890911219713 0.128681387728262 + 29 -0.146259606748610 0.117510983740310 -0.556571432883337 + 29 -0.478779561410616 0.641520321089319 0.333457399391778 + 29 0.297312614981640 -0.258930924256313 0.181252206925656 + 29 0.480948350917939 0.525288047619892 -0.413929145292233 + 29 -0.202339187998964 0.259082127809979 0.443854230807008 + 29 0.352361960735722 0.699174317653389 -0.649589694593661 + 29 0.263037198848752 0.316643211424487 -0.771744480662000 + 29 0.171313839697189 -0.227785214987623 0.098238713023790 + 29 -0.236203944939203 0.396040200423381 -0.320260040051474 + 29 -0.109175358830550 -0.518481206047623 -0.166540409198775 + 29 -0.189878713748543 0.140400666928456 -0.398365384050744 + 29 0.651795934202814 -0.850276165143474 0.433941196480429 + 29 0.437545690130794 0.459948611565549 -0.323708246227384 + 29 -0.321152646881663 -0.447517270538530 0.491990171739773 + 29 -0.558981395176072 0.356707498462156 1.336011437190318 + 29 -0.416723942554502 -0.036980292315492 0.231561995182654 + 29 0.216661192885239 -0.402574647254651 0.029067590742863 + 29 0.471899947728704 0.094126373721635 0.883089573786793 + 29 0.012127006307818 0.295402935737738 -0.449137231001945 + 29 -0.567014106622598 -0.197828643011099 0.765463466335573 + 29 0.776114168063213 -0.646219643353687 0.091694326008349 + 29 0.598603514629222 0.186268504614942 0.479783702568089 + 29 -0.145507559064469 0.122193904990875 0.470416205018989 + 29 0.281168908971509 -0.051562685269841 -0.217614218515977 + 29 0.464441982672286 -0.297600933758505 -0.764104525135567 + 29 -0.321454440985481 0.444328313444768 0.366311361677767 + 29 -0.016800260568533 -0.163471296447660 -0.397007158968944 + 29 0.240611357865904 0.149624867612065 0.010381102120683 + 29 -0.095151275854926 0.823329488151063 0.113961313872687 + 29 0.336935984690986 0.649408112333193 0.173360563623008 + 29 0.650362692872364 -0.125087883417913 -0.706592474012001 + 29 0.515505445443724 0.846570465108655 -0.248690131878817 + 29 0.042740271095928 -0.142830567163838 0.733423999938816 + 29 -0.368603812861851 -0.379552905404647 0.697710009987580 + 29 0.580391442571394 -0.083630393207879 0.070144080052947 + 29 0.397238850119326 0.563643538273894 -0.370013988505901 + 29 -0.422162105277352 -0.384145123831851 -1.089597523471581 + 29 -0.300015883889039 -0.218381048430466 0.040350515757999 + 29 0.166539195920562 -0.053656519297348 0.214207705557176 + 29 -0.429002757973252 0.027712175619894 -0.012245810010084 + 29 -0.485170537385295 0.665732826330260 0.083367435008477 + 29 -0.300950777650598 -0.561553329266847 -0.558174103139410 + 29 0.390985215010183 -0.453437820902959 0.289903847911056 + 29 -0.558504371409304 0.644568641786770 0.010155424656020 + 29 -1.043984943226750 -0.166735615971863 0.134345813110319 + 29 0.477315196138457 0.322064849223995 -0.229140339887151 + 29 -0.353869416959357 -1.199808292406254 -1.068027545053215 + Velocity (bohr/fs) + 29 0.000306916460489 -0.001029619311621 0.000132681132286 + 29 0.001983476786855 -0.003183521941882 0.002310879608284 + 29 0.000736054763155 0.002578350872591 0.002935075449197 + 29 -0.002197467280664 -0.001125445323537 -0.001391672709812 + 29 0.002468320138535 -0.000077707420997 0.001210526025102 + 29 0.000172638635773 -0.000095216420050 0.000553499117101 + 29 0.000092914316504 0.001558081364869 0.002588967190895 + 29 -0.001301486021342 0.000032620329267 0.001482705435751 + 29 0.000521172546954 0.003204472703356 -0.000979600467709 + 29 0.002081258875988 0.000797163348462 -0.000328254792056 + 29 -0.000362200845463 -0.001133115538538 -0.001610219191902 + 29 0.000247237707028 -0.001337374169407 0.000858507643534 + 29 -0.000277494215978 0.000087074305528 0.001243573241482 + 29 0.002429750553024 -0.000799138468944 -0.000938743784080 + 29 -0.004882427759508 -0.002489904227858 0.002316980383728 + 29 0.002466701270602 0.001389199334898 0.000566841482855 + 29 0.001249293881216 -0.001915671696004 0.002182056347425 + 29 0.001107940298425 0.001256610760506 0.001550854817247 + 29 -0.000446137859676 -0.000166267807926 -0.000631991626543 + 29 0.001454762760502 0.000297577625120 -0.000044829974516 + 29 0.001283029965129 0.001521153937320 -0.000183197294843 + 29 -0.001015965436300 -0.000089727084349 0.002916053006480 + 29 0.002662080541221 0.002702965945862 0.001801212160893 + 29 0.000322775466960 -0.003371379907660 0.003322381794884 + 29 -0.000314377637789 -0.002440531414850 -0.001982208252756 + 29 -0.001062691452094 0.000869451782228 0.003790769307005 + 29 -0.000512845191295 0.001213425636287 0.001977795708250 + 29 0.001326066014479 0.000458945069761 -0.002474114881422 + 29 -0.001114749411500 -0.004045688444271 0.001495768126442 + 29 0.000194995910141 -0.000323181462174 0.001179569363640 + 29 -0.001189124305651 0.001868058095026 0.003445312799156 + 29 -0.001109190288090 0.001188071499820 0.000825526913704 + 29 -0.000302517450933 0.001196835615803 -0.000695479613559 + 29 0.000173855880268 0.002806156513514 0.000599986655911 + 29 -0.000905807081558 0.000486865649510 0.003874851466022 + 29 0.000148997033706 -0.002276121796801 0.000589590898842 + 29 -0.001224215095704 -0.000540282279050 0.001142747258851 + 29 0.002048893349971 0.002507574790229 0.000872106970472 + 29 -0.000534343990200 0.000847846699871 -0.001813635053712 + 29 -0.001117688682679 0.000684628846445 -0.000554045583782 + 29 -0.001742085005449 -0.002044707702504 -0.001266627971156 + 29 -0.000444893928020 0.001107461317955 -0.000479327127865 + 29 -0.000557781988646 -0.000420266826268 -0.001853305809973 + 29 0.001195281053419 -0.001615045207936 -0.001409867016522 + 29 -0.000731360845171 0.001690286020993 0.000848442726656 + 29 -0.000615992896879 -0.001690436366455 0.001196137240891 + 29 0.001203740589150 0.000180442874580 -0.001260630430296 + 29 -0.001175607293834 0.000460139437552 0.000108405023723 + 29 0.000710421297036 -0.001046048402455 0.001822483770475 + 29 -0.001100487087498 0.001964579154359 -0.001566012861052 + 29 0.002920431736505 -0.000966985691891 0.001900452376523 + 29 0.004017792572388 0.001295155710418 -0.001405730027003 + 29 -0.002320665824310 -0.001448822554077 0.000853001314611 + 29 0.001253520872546 -0.001177876288075 -0.000997133894755 + 29 0.001821524601573 0.001071481178061 0.000283485270696 + 29 -0.002536048745206 -0.002427133136874 -0.001210017278804 + 29 -0.002346893335121 0.001600740102817 0.000759824323519 + 29 -0.001991188103836 -0.000160649156160 -0.001028361489537 + 29 0.003443611697996 0.001766890033377 -0.001074780348183 + 29 0.001354503542264 -0.002244386814484 0.002659245941115 + 29 0.000016877828536 -0.001684354314017 -0.001620949637013 + 29 -0.000745129870159 0.001958061391393 0.004332998369799 + 29 0.000890926263620 -0.000794345517188 -0.000905923175391 + 29 0.001759633709564 -0.002198604452646 0.003501021274910 + 29 -0.001437607570989 0.000340758924583 0.004194545408482 + 29 -0.000223478985758 -0.001548105470505 -0.003302589730566 + 29 0.001515366804872 -0.001290794571100 0.002734743765394 + 29 0.000405505215454 -0.001421929669201 -0.002671565954632 + 29 -0.001305608228222 -0.000590396902788 0.002001867991348 + 29 -0.001020589529420 0.002405336549041 0.000824974761540 + 29 0.001021275092208 -0.001606111990819 -0.001065017330335 + 29 0.000467281674395 -0.001019418075669 -0.000421529856138 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 + 29 0.1662233568E+03 -0.1678519543E+04 0.1899785956E+02 + 29 0.1662184248E+03 -0.1678739280E+04 0.1899742277E+02 + 29 0.1661495997E+03 -0.1678713678E+04 0.1899861920E+02 + 29 0.1661629247E+03 -0.1678418350E+04 0.1900253764E+02 + 29 0.1661961641E+03 -0.1678532470E+04 0.1900200579E+02 + 29 0.1661472964E+03 -0.1678495639E+04 0.1900161077E+02 + 29 0.1662756783E+03 -0.1678164277E+04 0.1900363012E+02 + 29 0.1662357953E+03 -0.1678574331E+04 0.1899704119E+02 + 29 0.1661758695E+03 -0.1678717744E+04 0.1899800063E+02 + 29 0.1662460667E+03 -0.1678524655E+04 0.1900043970E+02 + 29 0.1661514994E+03 -0.1678707243E+04 0.1900090174E+02 + 29 0.1661928722E+03 -0.1678566352E+04 0.1899819538E+02 + 29 0.1661659596E+03 -0.1678531457E+04 0.1900030351E+02 + 29 0.1661876966E+03 -0.1678513328E+04 0.1900161582E+02 + 29 0.1661609455E+03 -0.1678933517E+04 0.1899530772E+02 + 29 0.1661360112E+03 -0.1678639506E+04 0.1899981943E+02 + 29 0.1661767385E+03 -0.1678633168E+04 0.1899949727E+02 + 29 0.1661970036E+03 -0.1678277181E+04 0.1900172040E+02 + 29 0.1661969730E+03 -0.1678659349E+04 0.1899784998E+02 + 29 0.1661620740E+03 -0.1678970028E+04 0.1899625240E+02 + 29 0.1661959112E+03 -0.1678549301E+04 0.1900071241E+02 + 29 0.1661908519E+03 -0.1678877210E+04 0.1899590652E+02 + 29 0.1662634903E+03 -0.1678146018E+04 0.1900239804E+02 + 29 0.1661693707E+03 -0.1678573096E+04 0.1899902549E+02 + 29 0.1662452972E+03 -0.1678573470E+04 0.1899752244E+02 + 29 0.1661843535E+03 -0.1678406214E+04 0.1900245929E+02 + 29 0.1661684034E+03 -0.1678613702E+04 0.1899811429E+02 + 29 0.1662168030E+03 -0.1678501978E+04 0.1899932619E+02 + 29 0.1661946420E+03 -0.1678272263E+04 0.1900418139E+02 + 29 0.1662671229E+03 -0.1678202246E+04 0.1900104247E+02 + 29 0.1661912559E+03 -0.1678480165E+04 0.1899978928E+02 + 29 0.1662803114E+03 -0.1677990423E+04 0.1900325161E+02 + 29 0.1661790982E+03 -0.1678421767E+04 0.1900187189E+02 + 29 0.1661921359E+03 -0.1678270513E+04 0.1900353893E+02 + 29 0.1661399345E+03 -0.1678658826E+04 0.1899658135E+02 + 29 0.1661300048E+03 -0.1678812420E+04 0.1899713620E+02 + 29 0.1662209273E+03 -0.1678655658E+04 0.1899947870E+02 + 29 0.1661645229E+03 -0.1678820391E+04 0.1899731067E+02 + 29 0.1661502191E+03 -0.1678726480E+04 0.1899524127E+02 + 29 0.1663124700E+03 -0.1678330116E+04 0.1900244076E+02 + 29 0.1662164099E+03 -0.1678234082E+04 0.1900318486E+02 + 29 0.1661573359E+03 -0.1678721783E+04 0.1899679585E+02 + 29 0.1662162343E+03 -0.1678443414E+04 0.1900022782E+02 + 29 0.1661694580E+03 -0.1678570561E+04 0.1900034103E+02 + 29 0.1662144789E+03 -0.1678688256E+04 0.1899892155E+02 + 29 0.1662113948E+03 -0.1678500773E+04 0.1899867885E+02 + 29 0.1662450541E+03 -0.1678241904E+04 0.1900221364E+02 + 29 0.1661528339E+03 -0.1678667027E+04 0.1899673094E+02 + 29 0.1661504998E+03 -0.1678376409E+04 0.1900343442E+02 + 29 0.1662354484E+03 -0.1678277306E+04 0.1899984973E+02 + 29 0.1662265630E+03 -0.1678433412E+04 0.1899999214E+02 + 29 0.1661799848E+03 -0.1678412467E+04 0.1900092472E+02 + 29 0.1661959076E+03 -0.1678491530E+04 0.1899812745E+02 + 29 0.1663179196E+03 -0.1677986964E+04 0.1900202402E+02 + 29 0.1662526424E+03 -0.1678210305E+04 0.1900153411E+02 + 29 0.1662165819E+03 -0.1678212790E+04 0.1900151624E+02 + 29 0.1661843743E+03 -0.1678430336E+04 0.1900085882E+02 + 29 0.1662299784E+03 -0.1678259005E+04 0.1900110972E+02 + 29 0.1663007647E+03 -0.1678201489E+04 0.1900015027E+02 + 29 0.1662401018E+03 -0.1678059840E+04 0.1900297045E+02 + 29 0.1662221398E+03 -0.1678380449E+04 0.1899933233E+02 + 29 0.1662198714E+03 -0.1678522574E+04 0.1899718921E+02 + 29 0.1661810265E+03 -0.1678202657E+04 0.1900298509E+02 + 29 0.1661508717E+03 -0.1678649576E+04 0.1899688364E+02 + 29 0.1662112746E+03 -0.1678269219E+04 0.1899950279E+02 + 29 0.1661521126E+03 -0.1678777131E+04 0.1899675629E+02 + 29 0.1662113734E+03 -0.1678159392E+04 0.1900406495E+02 + 29 0.1662000955E+03 -0.1678345157E+04 0.1900051122E+02 + 29 0.1663103733E+03 -0.1677864286E+04 0.1900341208E+02 + 29 0.1661879645E+03 -0.1678311671E+04 0.1900201980E+02 + 29 0.1661870128E+03 -0.1678673871E+04 0.1899830356E+02 + 29 0.1662900344E+03 -0.1678318744E+04 0.1900145367E+02 + ------------------------------------------------- diff --git a/data/MatPL/Cu/pwdata/1_500_MOVEMENT b/data/MatPL/Cu/pwdata/1_500_MOVEMENT new file mode 100644 index 0000000000000000000000000000000000000000..f6bcdf97478163b0d44d5c9c0242ac263ed02b5c --- /dev/null +++ b/data/MatPL/Cu/pwdata/1_500_MOVEMENT @@ -0,0 +1,38200 @@ + 72 atoms,Iteration (fs) = 0.1000000000E+01, Etot,Ep,Ek (eV) = -0.3576735043E+06 -0.3576827982E+06 0.9293895888E+01, SCF = 7 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1000000000E+01 0.99862E+03 0.50000E+03 0.99862E+03 0.10000E+03 0.99862E+03 + TOTAL MOMENTUM + 0.10084E+01 -0.95265E+00 0.42225E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1230301442E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.735333E+03 -0.274446E+00 -0.240583E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.274454E+00 0.735429E+03 -0.240609E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.240587E+00 -0.240628E+00 0.735417E+03 + Pressure Internal(Hartree/bohr^3) + -0.4684727664E-02 0.1748492249E-05 0.1532743372E-05 + 0.1748492249E-05 -0.4685339461E-02 0.1532954938E-05 + 0.1532743372E-05 0.1532954938E-05 -0.4685262232E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999814605073444 0.999898898539237 0.000523370952860 1 1 1 + 29 0.166510680661689 0.167163878192690 0.999524768957457 1 1 1 + 29 0.166182390353463 0.999732597255739 0.250084279000478 1 1 1 + 29 0.000384884299954 0.166315293245125 0.250580646264164 1 1 1 + 29 0.999593304731174 0.000159148672189 0.499144616020556 1 1 1 + 29 0.166331393480877 0.166371925313848 0.499699915473388 1 1 1 + 29 0.167055751669787 0.999783724806392 0.749352116932358 1 1 1 + 29 0.000268411974851 0.166804061689482 0.749311028512117 1 1 1 + 29 0.999812570929571 0.332995205170896 0.000107089992769 1 1 1 + 29 0.166138453414547 0.499535833987166 0.000707620551494 1 1 1 + 29 0.167186599376255 0.333369787206296 0.250736657353352 1 1 1 + 29 0.000271908221107 0.500408326416624 0.250229349447004 1 1 1 + 29 0.000094201429742 0.333448401787946 0.500699303369732 1 1 1 + 29 0.166431943059884 0.499757610371859 0.500503637756454 1 1 1 + 29 0.167136933793149 0.333417418602272 0.749598065671238 1 1 1 + 29 0.999543221940379 0.499470883794945 0.749996807705409 1 1 1 + 29 0.999918658759094 0.667135657288102 0.999612242167099 1 1 1 + 29 0.166374978915022 0.832971179751838 0.999723024855124 1 1 1 + 29 0.166882265341895 0.666587652554763 0.250671899039913 1 1 1 + 29 0.999701746266257 0.833250685783707 0.250384350758345 1 1 1 + 29 0.999780416087906 0.666501231208389 0.500384054822166 1 1 1 + 29 0.167188876773311 0.833447624430150 0.499763754251653 1 1 1 + 29 0.166116710789050 0.666476759637904 0.750580434961705 1 1 1 + 29 0.999859278309595 0.833596066337020 0.749386577438309 1 1 1 + 29 0.333568208144455 0.000519066350192 0.000299196878594 1 1 1 + 29 0.500438073652869 0.166282262861484 0.999149481094974 1 1 1 + 29 0.500400913826004 0.999489400951253 0.249419326997275 1 1 1 + 29 0.332871714017204 0.166921444025443 0.250464189885719 1 1 1 + 29 0.333486537000454 0.999968750668933 0.500102276900241 1 1 1 + 29 0.500516906435911 0.166952400041562 0.499671220471780 1 1 1 + 29 0.500409431318952 0.999699381933664 0.749339864178940 1 1 1 + 29 0.333455418311772 0.166203915230417 0.750291890106711 1 1 1 + 29 0.332927739845493 0.332763173783232 0.000729084091452 1 1 1 + 29 0.500084969801368 0.499778424721942 0.000458846340787 1 1 1 + 29 0.500268713966133 0.333272891037684 0.249255049321077 1 1 1 + 29 0.333249407401171 0.500088032913780 0.250460950231450 1 1 1 + 29 0.333572777413983 0.333789374917790 0.499576207552943 1 1 1 + 29 0.499638718420040 0.499444698729036 0.500620282060148 1 1 1 + 29 0.500333774739310 0.333688879690631 0.750066253110544 1 1 1 + 29 0.333720405061405 0.499870046920119 0.750466219200338 1 1 1 + 29 0.333782558431245 0.667030138214854 0.000703603756345 1 1 1 + 29 0.500243739045994 0.833350237783814 0.000783924767350 1 1 1 + 29 0.499652254899234 0.666791466763049 0.250308417361573 1 1 1 + 29 0.333510888073364 0.833544378468103 0.250774220178251 1 1 1 + 29 0.333675998280216 0.666306738498052 0.500409232779433 1 1 1 + 29 0.499688392002261 0.833698031613784 0.499574682124770 1 1 1 + 29 0.499555873081448 0.666272395141946 0.750608088366697 1 1 1 + 29 0.333776551711403 0.833432952690507 0.750147718026863 1 1 1 + 29 0.666270843780365 0.000102765501204 0.999298067511569 1 1 1 + 29 0.833288296118708 0.166555473768946 0.000516932503347 1 1 1 + 29 0.833152459223011 0.000253828719656 0.249300520590007 1 1 1 + 29 0.666173494446437 0.166701321246006 0.249761639611997 1 1 1 + 29 0.666905060232420 0.000257344074441 0.499717628738793 1 1 1 + 29 0.833249362289610 0.166639987891374 0.500052377742690 1 1 1 + 29 0.832783208793763 0.999526609284914 0.749697701835955 1 1 1 + 29 0.666696543903470 0.167100259379904 0.750620140211583 1 1 1 + 29 0.667031374955369 0.332947719203131 0.000196563388750 1 1 1 + 29 0.833825661360464 0.499866590526794 0.000368586483125 1 1 1 + 29 0.832781704337282 0.332984991374983 0.249508597624929 1 1 1 + 29 0.666332360935285 0.500242246181074 0.249481581559598 1 1 1 + 29 0.666201721227684 0.333670572666533 0.500776181659008 1 1 1 + 29 0.833575921585995 0.499952612313011 0.499716422960162 1 1 1 + 29 0.833683103923400 0.333766538553907 0.750192770930630 1 1 1 + 29 0.666469869178410 0.500326257695571 0.749255802139514 1 1 1 + 29 0.667086211140899 0.666610776182491 0.999409212515943 1 1 1 + 29 0.833442429116876 0.833422390556394 0.000577181459751 1 1 1 + 29 0.833225480458704 0.667087478297178 0.249877649313421 1 1 1 + 29 0.666256199403421 0.833728329936104 0.250423894933489 1 1 1 + 29 0.667167869566170 0.666322548173068 0.499784116236389 1 1 1 + 29 0.833763430499817 0.832821455315356 0.499943671688783 1 1 1 + 29 0.833192380793035 0.666938111539098 0.750458679115887 1 1 1 + 29 0.666759559420889 0.833730682950990 0.750630457340783 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000185394926556 -0.000101101460763 0.000523370952860 1 1 1 + 29 0.166510680661689 0.167163878192690 -0.000475231042543 1 1 1 + 29 0.166182390353463 -0.000267402744261 0.250084279000478 1 1 1 + 29 0.000384884299954 0.166315293245125 0.250580646264164 1 1 1 + 29 -0.000406695268826 0.000159148672189 0.499144616020556 1 1 1 + 29 0.166331393480877 0.166371925313848 0.499699915473388 1 1 1 + 29 0.167055751669787 -0.000216275193608 0.749352116932359 1 1 1 + 29 0.000268411974851 0.166804061689482 0.749311028512117 1 1 1 + 29 -0.000187429070429 0.332995205170896 0.000107089992769 1 1 1 + 29 0.166138453414547 0.499535833987166 0.000707620551494 1 1 1 + 29 0.167186599376255 0.333369787206296 0.250736657353352 1 1 1 + 29 0.000271908221107 0.500408326416624 0.250229349447004 1 1 1 + 29 0.000094201429742 0.333448401787946 0.500699303369732 1 1 1 + 29 0.166431943059884 0.499757610371859 0.500503637756454 1 1 1 + 29 0.167136933793149 0.333417418602273 0.749598065671238 1 1 1 + 29 -0.000456778059621 0.499470883794945 0.749996807705409 1 1 1 + 29 -0.000081341240906 0.667135657288102 -0.000387757832901 1 1 1 + 29 0.166374978915022 0.832971179751838 -0.000276975144876 1 1 1 + 29 0.166882265341895 0.666587652554763 0.250671899039913 1 1 1 + 29 -0.000298253733743 0.833250685783707 0.250384350758345 1 1 1 + 29 -0.000219583912094 0.666501231208389 0.500384054822166 1 1 1 + 29 0.167188876773311 0.833447624430150 0.499763754251653 1 1 1 + 29 0.166116710789050 0.666476759637904 0.750580434961705 1 1 1 + 29 -0.000140721690405 0.833596066337020 0.749386577438309 1 1 1 + 29 0.333568208144455 0.000519066350192 0.000299196878594 1 1 1 + 29 0.500438073652869 0.166282262861484 -0.000850518905026 1 1 1 + 29 0.500400913826004 -0.000510599048747 0.249419326997275 1 1 1 + 29 0.332871714017204 0.166921444025443 0.250464189885719 1 1 1 + 29 0.333486537000454 -0.000031249331067 0.500102276900242 1 1 1 + 29 0.500516906435911 0.166952400041562 0.499671220471780 1 1 1 + 29 0.500409431318952 -0.000300618066336 0.749339864178940 1 1 1 + 29 0.333455418311772 0.166203915230417 0.750291890106711 1 1 1 + 29 0.332927739845493 0.332763173783232 0.000729084091452 1 1 1 + 29 0.500084969801368 0.499778424721942 0.000458846340787 1 1 1 + 29 0.500268713966133 0.333272891037684 0.249255049321077 1 1 1 + 29 0.333249407401171 0.500088032913780 0.250460950231450 1 1 1 + 29 0.333572777413982 0.333789374917790 0.499576207552943 1 1 1 + 29 0.499638718420040 0.499444698729036 0.500620282060148 1 1 1 + 29 0.500333774739310 0.333688879690631 0.750066253110544 1 1 1 + 29 0.333720405061405 0.499870046920119 0.750466219200338 1 1 1 + 29 0.333782558431245 0.667030138214854 0.000703603756345 1 1 1 + 29 0.500243739045994 0.833350237783814 0.000783924767350 1 1 1 + 29 0.499652254899234 0.666791466763049 0.250308417361573 1 1 1 + 29 0.333510888073364 0.833544378468103 0.250774220178251 1 1 1 + 29 0.333675998280215 0.666306738498052 0.500409232779433 1 1 1 + 29 0.499688392002261 0.833698031613784 0.499574682124770 1 1 1 + 29 0.499555873081448 0.666272395141946 0.750608088366697 1 1 1 + 29 0.333776551711403 0.833432952690507 0.750147718026864 1 1 1 + 29 0.666270843780365 0.000102765501204 -0.000701932488431 1 1 1 + 29 0.833288296118708 0.166555473768946 0.000516932503347 1 1 1 + 29 0.833152459223011 0.000253828719656 0.249300520590007 1 1 1 + 29 0.666173494446437 0.166701321246006 0.249761639611997 1 1 1 + 29 0.666905060232420 0.000257344074441 0.499717628738793 1 1 1 + 29 0.833249362289610 0.166639987891374 0.500052377742690 1 1 1 + 29 0.832783208793763 -0.000473390715086 0.749697701835955 1 1 1 + 29 0.666696543903470 0.167100259379904 0.750620140211583 1 1 1 + 29 0.667031374955369 0.332947719203131 0.000196563388750 1 1 1 + 29 0.833825661360464 0.499866590526794 0.000368586483125 1 1 1 + 29 0.832781704337282 0.332984991374983 0.249508597624929 1 1 1 + 29 0.666332360935285 0.500242246181074 0.249481581559598 1 1 1 + 29 0.666201721227684 0.333670572666533 0.500776181659008 1 1 1 + 29 0.833575921585995 0.499952612313011 0.499716422960162 1 1 1 + 29 0.833683103923400 0.333766538553907 0.750192770930630 1 1 1 + 29 0.666469869178410 0.500326257695571 0.749255802139514 1 1 1 + 29 0.667086211140899 0.666610776182491 -0.000590787484057 1 1 1 + 29 0.833442429116876 0.833422390556394 0.000577181459751 1 1 1 + 29 0.833225480458704 0.667087478297178 0.249877649313421 1 1 1 + 29 0.666256199403421 0.833728329936104 0.250423894933489 1 1 1 + 29 0.667167869566170 0.666322548173068 0.499784116236389 1 1 1 + 29 0.833763430499817 0.832821455315356 0.499943671688783 1 1 1 + 29 0.833192380793035 0.666938111539098 0.750458679115887 1 1 1 + 29 0.666759559420889 0.833730682950990 0.750630457340783 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.024811345848298 -0.015826322039517 0.063062823544285 + 29 0.003469978644449 0.054523081135580 -0.026739138730302 + 29 -0.055861343272296 -0.011848591215438 0.024496525521712 + 29 0.035785355943082 -0.061258384647898 0.033149388672902 + 29 -0.015803086574631 0.030514844946320 -0.057383643107130 + 29 -0.052237335468260 -0.026543042446553 -0.031294692553614 + 29 0.041588680113959 -0.013333292438091 -0.042661178151397 + 29 0.037443825591213 0.036572705276602 -0.041235110627436 + 29 -0.026902379413413 -0.000922199576055 -0.019976152931096 + 29 -0.050564227252919 -0.041197246678637 0.038654711455028 + 29 0.071253082964406 0.004728719470339 0.015993554667718 + 29 0.032192918884090 0.044798079721550 0.002773654789703 + 29 0.016765115760359 0.021025813125605 0.071912626534036 + 29 -0.028129926173791 -0.034858812364931 0.001001126743928 + 29 0.015577530507237 0.013399766582683 -0.018779845306198 + 29 -0.040270665897220 -0.051091352165662 -0.022083725464008 + 29 -0.000397056330744 0.033897071175093 -0.030465426066925 + 29 -0.042701988927640 -0.039638465668833 -0.024958610835117 + 29 0.011941392006661 -0.018599564677574 0.024959464224837 + 29 -0.034934989998626 0.012359857172375 0.009025132363795 + 29 -0.029068156728241 -0.013948569457966 0.005918534551355 + 29 0.041068883003896 0.030857626927080 -0.028208552957329 + 29 -0.061971006233247 -0.001262705498876 0.026860008659819 + 29 -0.014775052085194 -0.001922461257819 -0.018018878671943 + 29 0.032820074793186 0.054122303240693 0.002408919867142 + 29 0.051927150249527 -0.040422047189981 -0.046538355761966 + 29 0.047178322203039 -0.081632836495150 -0.036944215572886 + 29 -0.057708460154454 0.045941928794134 0.014822210814184 + 29 -0.003370289499250 -0.032292668503788 0.024007320118766 + 29 0.051559224863237 0.017397643366662 -0.018273516217435 + 29 0.025345707614656 -0.027336862694015 -0.017135150295247 + 29 -0.009826550889617 -0.054115999306696 0.046997890674200 + 29 -0.047802655113963 -0.038009567758417 0.045311406368041 + 29 0.006242025012560 -0.009480315098706 0.016792728216579 + 29 0.025311570687835 0.005438210162191 -0.024819926644650 + 29 -0.007863601352125 0.006873449179717 0.029069660891017 + 29 0.007152132544708 0.066459126761831 -0.042381224359241 + 29 -0.040499465692885 -0.060729780418440 0.056282600354408 + 29 0.048334378829469 0.047018807964677 -0.035480922504475 + 29 0.059444766206504 -0.006029124575464 -0.026931097371148 + 29 0.063219737007791 0.033211629418767 0.024673392568284 + 29 0.017527409646837 0.011366650972696 0.050392281354206 + 29 -0.050938919523984 0.015839213470112 -0.004255056135705 + 29 0.032491331535463 0.007860940555046 0.051265853321093 + 29 0.041816010746668 -0.022689948255729 -0.010831903203025 + 29 -0.056036898869793 0.057726608617210 -0.049574678487708 + 29 -0.064750717062296 -0.055994908942658 0.032963553055172 + 29 0.031213788135132 0.020150507440419 -0.013527686285248 + 29 -0.048205512832631 0.008211391014130 -0.038059768306772 + 29 -0.015340161833920 0.007064683441683 0.050297655168384 + 29 0.017864415133632 0.019919519603532 -0.038643333855333 + 29 -0.036743035595188 0.007366038091470 -0.012539928485993 + 29 0.000400213163986 0.019480656385918 -0.011420930040397 + 29 0.019041559343499 -0.030968621126401 0.000603727040267 + 29 -0.051808558493272 -0.056545266418280 -0.018683471114371 + 29 -0.025417001861970 0.023641770073120 0.046397546845259 + 29 0.015159424874486 -0.051794351193285 0.032032883582661 + 29 0.047006157220368 -0.020922447396405 0.011542406003303 + 29 -0.048404877405332 -0.023864833490211 -0.060306700844147 + 29 -0.031515058649676 0.017888806542182 -0.031034470060199 + 29 -0.062572286737944 0.021561802247525 0.055585887935525 + 29 0.032321236108822 0.002279782104491 0.010138524121666 + 29 0.050408599527845 0.046958763470072 0.005740083659419 + 29 -0.040486075750723 0.025282987070196 -0.063158809873299 + 29 0.038342988904197 -0.012036502486356 -0.045731063366851 + 29 0.026073063212406 -0.007957137058059 0.024705538702119 + 29 -0.000772913806000 0.037400984124318 0.005010795490070 + 29 -0.055147828760342 0.044564771369756 0.016935240047957 + 29 0.067625502500730 -0.046480334757608 -0.020896420579985 + 29 0.063992827537477 -0.047095909013240 0.005701311408294 + 29 -0.015046080350167 0.023795730123943 0.017553583578116 + 29 0.022504754669324 0.064789028369995 0.058105153297964 + Velocity (bohr/fs) + 29 -0.003802520491361 -0.002073300047383 0.007154010085410 + 29 -0.003202825025988 0.010199721824296 -0.006500359780684 + 29 -0.009933975356674 -0.005487966248436 0.001149960639597 + 29 0.007896379214901 -0.007204760500717 0.007942193642200 + 29 -0.008347015979899 0.003262877661791 -0.011698883551626 + 29 -0.006875523612031 -0.006047108292985 -0.004102583257511 + 29 0.007981785314521 -0.004438126094884 -0.008861057946685 + 29 0.005505013342489 0.002815415282048 -0.009423614548701 + 29 -0.003843980623839 -0.006941496928306 0.001468540917527 + 29 -0.010836742212728 -0.009523223090170 0.009679223040597 + 29 0.010663778037630 0.000747704316910 0.010079882995527 + 29 0.005577543124859 0.008376343031281 0.003138567329276 + 29 0.001931510624184 0.002359290636896 0.009560619571147 + 29 -0.004814741500613 -0.004971156343543 0.006892837525186 + 29 0.009652151884005 0.001724312901600 -0.005498334472914 + 29 -0.009371684442672 -0.010855203827338 -0.000040522766260 + 29 -0.001669844567662 0.009623317582645 -0.005302633010529 + 29 -0.005982100920905 -0.007429174318608 -0.003787208317520 + 29 0.004424437136833 -0.001619458194264 0.009192289385867 + 29 -0.006118012052499 -0.001698492684163 0.005259078373514 + 29 -0.004503795315078 -0.003394319406719 0.005255473760418 + 29 0.010714862379357 0.002341921299545 -0.003229303793174 + 29 -0.011281472728790 -0.003898530436869 0.007940203972559 + 29 -0.002886837549422 0.005394074087298 -0.008392953407105 + 29 0.004817172796281 0.010648449694300 0.004094578622401 + 29 0.008986018541634 -0.007885849669041 -0.011633854165997 + 29 0.008223824179142 -0.010470672787868 -0.007942015176690 + 29 -0.009468571709715 0.005223881221999 0.006350955883718 + 29 0.003145690495949 -0.000636902824324 0.001396357040853 + 29 0.010604475269418 0.005863490306386 -0.004497182215004 + 29 0.008401816921005 -0.006167640863393 -0.009032415927236 + 29 0.002507763119111 -0.009492329061849 0.003988178418542 + 29 -0.008319806096302 -0.011699683226180 0.009972026357020 + 29 0.001743498850105 -0.004547487366084 0.006277539363140 + 29 0.005512953634577 -0.001241635136302 -0.010192122393550 + 29 -0.001721836009371 0.001806292675682 0.006304572730731 + 29 0.004914660398871 0.009352807830772 -0.005794107194490 + 29 -0.007411148977743 -0.011391389474308 0.008481345702347 + 29 0.006845321060456 0.007292471982039 0.000911855922169 + 29 0.007937891936899 -0.002667017218621 0.006384719951489 + 29 0.009213332958149 0.007457153639077 0.009626253439772 + 29 0.005001345752288 0.000345410577675 0.010721868139696 + 29 -0.007131753059785 0.002559821232265 0.004221729757566 + 29 0.003640462961000 0.004331540272918 0.010588922053533 + 29 0.007028768445899 -0.007385919036577 0.005602472102150 + 29 -0.006389142129221 0.007478820942226 -0.005813952795188 + 29 -0.009108449829117 -0.008086195669002 0.008317803533194 + 29 0.009094609212208 0.002042252726165 0.002023666787056 + 29 -0.008119161966413 0.002108554565075 -0.009601459361998 + 29 -0.000922394347997 -0.002283757046553 0.007067722312801 + 29 -0.003715832446352 0.005208139336295 -0.009567801861152 + 29 -0.010119347376261 0.000710387201017 -0.003260493447884 + 29 0.004894062410510 0.005280371055309 -0.003863003818329 + 29 -0.001726622043936 -0.000543261192418 0.000716775434160 + 29 -0.011286393216269 -0.009710400471849 -0.004134689207832 + 29 0.000617013539443 0.008898084649634 0.008480822454086 + 29 0.007485133238250 -0.007909065607445 0.002685647017402 + 29 0.010100544061199 -0.002735838871893 0.005042961267639 + 29 -0.011317767380879 -0.007147890436394 -0.006716871167284 + 29 -0.006858635073080 0.004970646014827 -0.007090822989397 + 29 -0.009536157846931 0.006920288617668 0.010615147869890 + 29 0.004975598078421 -0.000973176387654 -0.003882599569563 + 29 0.007173411593380 0.008886784460110 0.002637514030209 + 29 -0.004034361549100 0.006694306345280 -0.010176318792250 + 29 0.008607571109115 -0.001145681384727 -0.008079185287204 + 29 0.002235950109964 0.001829448972441 0.007895984374477 + 29 -0.002214063350369 0.008633720439065 -0.001675257690971 + 29 -0.008418808907600 0.008102721026511 0.005799160437795 + 29 0.010279783324882 -0.007057939988776 -0.002951670819076 + 29 0.008820533644946 -0.010501884276882 -0.000771748987136 + 29 -0.002891537911263 0.005569235455734 0.006275141503375 + 29 0.001903820628601 0.008148125988206 0.008620347058949 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696458988E+06 + 29 0.1661505032E+03 -0.1678468118E+04 0.1899965281E+02 + 29 0.1661537941E+03 -0.1678427745E+04 0.1899952662E+02 + 29 0.1661543888E+03 -0.1678431808E+04 0.1899980460E+02 + 29 0.1661560927E+03 -0.1678488769E+04 0.1900043003E+02 + 29 0.1661572257E+03 -0.1678446829E+04 0.1900016702E+02 + 29 0.1661561211E+03 -0.1678430572E+04 0.1900007488E+02 + 29 0.1661511246E+03 -0.1678427881E+04 0.1899923384E+02 + 29 0.1661521783E+03 -0.1678504733E+04 0.1899978789E+02 + 29 0.1661539614E+03 -0.1678456483E+04 0.1899985373E+02 + 29 0.1661496924E+03 -0.1678446981E+04 0.1899912121E+02 + 29 0.1661570071E+03 -0.1678419595E+04 0.1900015360E+02 + 29 0.1661530441E+03 -0.1678494064E+04 0.1900001785E+02 + 29 0.1661548370E+03 -0.1678457910E+04 0.1900022239E+02 + 29 0.1661551092E+03 -0.1678429662E+04 0.1900006592E+02 + 29 0.1661551383E+03 -0.1678438797E+04 0.1899982689E+02 + 29 0.1661586055E+03 -0.1678477538E+04 0.1900042167E+02 + 29 0.1661555513E+03 -0.1678459460E+04 0.1899994989E+02 + 29 0.1661487923E+03 -0.1678426139E+04 0.1899908225E+02 + 29 0.1661521168E+03 -0.1678439393E+04 0.1899946773E+02 + 29 0.1661578676E+03 -0.1678467599E+04 0.1900037571E+02 + 29 0.1661554785E+03 -0.1678457919E+04 0.1900014271E+02 + 29 0.1661534299E+03 -0.1678439475E+04 0.1899954417E+02 + 29 0.1661481132E+03 -0.1678441369E+04 0.1899894501E+02 + 29 0.1661544481E+03 -0.1678466774E+04 0.1900002301E+02 + 29 0.1661503028E+03 -0.1678469147E+04 0.1899937570E+02 + 29 0.1661554072E+03 -0.1678446835E+04 0.1900029967E+02 + 29 0.1661567282E+03 -0.1678432829E+04 0.1900045565E+02 + 29 0.1661522280E+03 -0.1678499510E+04 0.1899998906E+02 + 29 0.1661551945E+03 -0.1678441571E+04 0.1900019805E+02 + 29 0.1661505932E+03 -0.1678483667E+04 0.1900000196E+02 + 29 0.1661569171E+03 -0.1678438987E+04 0.1900020891E+02 + 29 0.1661512302E+03 -0.1678491905E+04 0.1899981866E+02 + 29 0.1661529219E+03 -0.1678451229E+04 0.1899988749E+02 + 29 0.1661532517E+03 -0.1678456377E+04 0.1900009314E+02 + 29 0.1661547698E+03 -0.1678449067E+04 0.1900026599E+02 + 29 0.1661572937E+03 -0.1678484100E+04 0.1900037240E+02 + 29 0.1661558987E+03 -0.1678467435E+04 0.1900020815E+02 + 29 0.1661595938E+03 -0.1678434210E+04 0.1900037193E+02 + 29 0.1661552558E+03 -0.1678440354E+04 0.1900021612E+02 + 29 0.1661534805E+03 -0.1678476326E+04 0.1900002200E+02 + 29 0.1661519739E+03 -0.1678443995E+04 0.1899944529E+02 + 29 0.1661568025E+03 -0.1678429339E+04 0.1900014515E+02 + 29 0.1661543116E+03 -0.1678455907E+04 0.1900000105E+02 + 29 0.1661571704E+03 -0.1678462246E+04 0.1900028927E+02 + 29 0.1661549871E+03 -0.1678449736E+04 0.1899987431E+02 + 29 0.1661542046E+03 -0.1678432350E+04 0.1900003645E+02 + 29 0.1661517288E+03 -0.1678449796E+04 0.1899972227E+02 + 29 0.1661535925E+03 -0.1678478256E+04 0.1899967762E+02 + 29 0.1661588848E+03 -0.1678418720E+04 0.1900064446E+02 + 29 0.1661538492E+03 -0.1678452253E+04 0.1900004507E+02 + 29 0.1661558790E+03 -0.1678450779E+04 0.1900025654E+02 + 29 0.1661578223E+03 -0.1678463620E+04 0.1900067791E+02 + 29 0.1661537863E+03 -0.1678448411E+04 0.1900021773E+02 + 29 0.1661504044E+03 -0.1678466378E+04 0.1899986314E+02 + 29 0.1661508778E+03 -0.1678444052E+04 0.1899984984E+02 + 29 0.1661562317E+03 -0.1678465274E+04 0.1900048535E+02 + 29 0.1661564208E+03 -0.1678437434E+04 0.1900035971E+02 + 29 0.1661524362E+03 -0.1678451607E+04 0.1899993697E+02 + 29 0.1661506358E+03 -0.1678467716E+04 0.1899970631E+02 + 29 0.1661518303E+03 -0.1678487415E+04 0.1900012507E+02 + 29 0.1661545017E+03 -0.1678455433E+04 0.1900012910E+02 + 29 0.1661536162E+03 -0.1678450993E+04 0.1899994195E+02 + 29 0.1661550104E+03 -0.1678447455E+04 0.1900017885E+02 + 29 0.1661557757E+03 -0.1678479406E+04 0.1900016337E+02 + 29 0.1661523958E+03 -0.1678455822E+04 0.1899985159E+02 + 29 0.1661568293E+03 -0.1678432234E+04 0.1900022316E+02 + 29 0.1661547166E+03 -0.1678424042E+04 0.1900016115E+02 + 29 0.1661549411E+03 -0.1678480658E+04 0.1900040910E+02 + 29 0.1661489612E+03 -0.1678472353E+04 0.1899958780E+02 + 29 0.1661551277E+03 -0.1678426084E+04 0.1900020793E+02 + 29 0.1661564524E+03 -0.1678440561E+04 0.1899999752E+02 + 29 0.1661527455E+03 -0.1678471578E+04 0.1900007611E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2000000000E+01, Etot,Ep,Ek (eV) = -0.3576737259E+06 -0.3576827624E+06 0.9036524524E+01, SCF = 4 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2000000000E+01 0.97097E+03 0.50000E+03 0.98480E+03 0.10000E+03 0.19696E+04 + TOTAL MOMENTUM + 0.99636E+00 -0.94093E+00 0.41718E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2392368470E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731806E+03 -0.242400E+00 -0.233379E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.242389E+00 0.731696E+03 -0.248872E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.233367E+00 -0.248875E+00 0.731718E+03 + Pressure Internal(Hartree/bohr^3) + -0.4662257262E-02 0.1544269947E-05 0.1486796959E-05 + 0.1544269947E-05 -0.4661555216E-02 0.1585545642E-05 + 0.1486796959E-05 0.1585545642E-05 -0.4661698801E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999630696309072 0.999798639517752 0.001042204375549 1 1 1 + 29 0.166355605857156 0.167657271431577 0.999053020148813 1 1 1 + 29 0.165701871402087 0.999467004531379 0.250167527581872 1 1 1 + 29 0.000766902373216 0.165966934830917 0.251157027858018 1 1 1 + 29 0.999189331440393 0.000316893167646 0.498295693257211 1 1 1 + 29 0.165998910568709 0.166079366896463 0.499402330976475 1 1 1 + 29 0.167441863745764 0.999568965807978 0.748709110938652 1 1 1 + 29 0.000534651095400 0.166940101946972 0.748627157049139 1 1 1 + 29 0.999626669669378 0.332659169855904 0.000213938721311 1 1 1 + 29 0.165614193996338 0.499075097308558 0.001410080288452 1 1 1 + 29 0.167702340925028 0.333405950946655 0.251468448889160 1 1 1 + 29 0.000541695243194 0.500813516825209 0.250457230079979 1 1 1 + 29 0.000187589785301 0.333562469439474 0.501392801999305 1 1 1 + 29 0.166199055299467 0.499517197503598 0.501004156458117 1 1 1 + 29 0.167604091021255 0.333500799917420 0.749198996342263 1 1 1 + 29 0.999089814857606 0.498945734323243 0.749994096597041 1 1 1 + 29 0.999837823421724 0.667601290611910 0.999227506355243 1 1 1 + 29 0.166085680462031 0.832611806255726 0.999448275158616 1 1 1 + 29 0.167096371376974 0.666509383651746 0.251339143236435 1 1 1 + 29 0.999405814002249 0.833168374427795 0.250766148555397 1 1 1 + 29 0.999562587963216 0.666337007776815 0.500765623431236 1 1 1 + 29 0.167707302275267 0.833560782516179 0.499529551328130 1 1 1 + 29 0.165571001429349 0.666288038416922 0.751156738000668 1 1 1 + 29 0.999719628134935 0.833857209923304 0.748777304943628 1 1 1 + 29 0.333801180829823 0.001034185557631 0.000596502899122 1 1 1 + 29 0.500872728975875 0.165900786931311 0.998305166812523 1 1 1 + 29 0.500798704077939 0.998983080271142 0.248842998141042 1 1 1 + 29 0.332413738425319 0.167174013996392 0.250925214520515 1 1 1 + 29 0.333638845193701 0.999938143511831 0.500203422891557 1 1 1 + 29 0.501029914727940 0.167236133318603 0.499344845348810 1 1 1 + 29 0.500815990868813 0.999400994014275 0.748684147311961 1 1 1 + 29 0.333576889200211 0.165744764427156 0.750581002395671 1 1 1 + 29 0.332525307418046 0.332197051172805 0.001452736210642 1 1 1 + 29 0.500169329938375 0.499558344557891 0.000914519117787 1 1 1 + 29 0.500535422262625 0.333212744781364 0.248515199946901 1 1 1 + 29 0.333166107306243 0.500175428522618 0.250918457369711 1 1 1 + 29 0.333810648900156 0.334241685164446 0.499155907833732 1 1 1 + 29 0.499280223557582 0.498893659564173 0.501235572147090 1 1 1 + 29 0.500664822803441 0.334041583775061 0.750132840214175 1 1 1 + 29 0.334104267453445 0.499740977253156 0.750930133308544 1 1 1 + 29 0.334228139258417 0.667390911117222 0.001402363616391 1 1 1 + 29 0.500485734514809 0.833366879871805 0.001561974019584 1 1 1 + 29 0.499307358702275 0.666915278457873 0.250615026421992 1 1 1 + 29 0.333686897872951 0.833754015828682 0.251542606281622 1 1 1 + 29 0.334015972686461 0.665949340575715 0.500816174546729 1 1 1 + 29 0.499379481642363 0.834059682128233 0.499153016703913 1 1 1 + 29 0.499115380404086 0.665881329174958 0.751211747136747 1 1 1 + 29 0.334216608717641 0.833531678475726 0.750294810093212 1 1 1 + 29 0.665878127463004 0.000204784427901 0.998601248413231 1 1 1 + 29 0.833243749690261 0.166444866440443 0.001029633874096 1 1 1 + 29 0.832972448851135 0.000505818465444 0.248606151676468 1 1 1 + 29 0.665683867930130 0.166735660013892 0.249525007583542 1 1 1 + 29 0.667141981741814 0.000512833665097 0.499437233183325 1 1 1 + 29 0.833165642482915 0.166613904725558 0.500104420665452 1 1 1 + 29 0.832237190213851 0.999056918498458 0.749397653744894 1 1 1 + 29 0.666726591492648 0.167530855436202 0.751235495919684 1 1 1 + 29 0.667393628517238 0.332565198847663 0.000391248130671 1 1 1 + 29 0.834314305877566 0.499734293241688 0.000734664368111 1 1 1 + 29 0.832234143131050 0.332639124760948 0.249021478522260 1 1 1 + 29 0.666000550796496 0.500482752932887 0.248967000792903 1 1 1 + 29 0.665740507742113 0.334005437042788 0.501546426888559 1 1 1 + 29 0.833816567214082 0.499905484366830 0.499434378451862 1 1 1 + 29 0.834030020539287 0.334196424619175 0.750384236062018 1 1 1 + 29 0.666274846395682 0.500650156139100 0.748517502233622 1 1 1 + 29 0.667502640539525 0.666555397216916 0.998823015042379 1 1 1 + 29 0.833550490513406 0.833511010812824 0.001150296039019 1 1 1 + 29 0.833118301811383 0.667505180182398 0.249755946542588 1 1 1 + 29 0.665849025523487 0.834120275780370 0.250844828328535 1 1 1 + 29 0.667665047065590 0.665981194151041 0.499569997217491 1 1 1 + 29 0.834189990289466 0.832313382320518 0.499887570724445 1 1 1 + 29 0.833052504965208 0.667207555063031 0.750914169794832 1 1 1 + 29 0.666851567178806 0.834124685544888 0.751255822023778 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000369303690927 -0.000201360482248 0.001042204375549 1 1 1 + 29 0.166355605857156 0.167657271431577 -0.000946979851187 1 1 1 + 29 0.165701871402086 -0.000532995468621 0.250167527581872 1 1 1 + 29 0.000766902373216 0.165966934830917 0.251157027858018 1 1 1 + 29 -0.000810668559607 0.000316893167645 0.498295693257211 1 1 1 + 29 0.165998910568709 0.166079366896463 0.499402330976475 1 1 1 + 29 0.167441863745764 -0.000431034192022 0.748709110938652 1 1 1 + 29 0.000534651095400 0.166940101946972 0.748627157049139 1 1 1 + 29 -0.000373330330622 0.332659169855904 0.000213938721311 1 1 1 + 29 0.165614193996338 0.499075097308557 0.001410080288452 1 1 1 + 29 0.167702340925028 0.333405950946655 0.251468448889160 1 1 1 + 29 0.000541695243194 0.500813516825210 0.250457230079979 1 1 1 + 29 0.000187589785301 0.333562469439474 0.501392801999305 1 1 1 + 29 0.166199055299467 0.499517197503598 0.501004156458117 1 1 1 + 29 0.167604091021255 0.333500799917420 0.749198996342263 1 1 1 + 29 -0.000910185142394 0.498945734323243 0.749994096597041 1 1 1 + 29 -0.000162176578276 0.667601290611910 -0.000772493644757 1 1 1 + 29 0.166085680462032 0.832611806255726 -0.000551724841384 1 1 1 + 29 0.167096371376974 0.666509383651747 0.251339143236435 1 1 1 + 29 -0.000594185997751 0.833168374427795 0.250766148555397 1 1 1 + 29 -0.000437412036784 0.666337007776815 0.500765623431236 1 1 1 + 29 0.167707302275267 0.833560782516179 0.499529551328130 1 1 1 + 29 0.165571001429349 0.666288038416922 0.751156738000668 1 1 1 + 29 -0.000280371865065 0.833857209923304 0.748777304943628 1 1 1 + 29 0.333801180829823 0.001034185557631 0.000596502899122 1 1 1 + 29 0.500872728975875 0.165900786931311 -0.001694833187477 1 1 1 + 29 0.500798704077939 -0.001016919728858 0.248842998141042 1 1 1 + 29 0.332413738425319 0.167174013996392 0.250925214520515 1 1 1 + 29 0.333638845193701 -0.000061856488169 0.500203422891558 1 1 1 + 29 0.501029914727940 0.167236133318603 0.499344845348810 1 1 1 + 29 0.500815990868813 -0.000599005985725 0.748684147311961 1 1 1 + 29 0.333576889200211 0.165744764427156 0.750581002395670 1 1 1 + 29 0.332525307418046 0.332197051172805 0.001452736210642 1 1 1 + 29 0.500169329938375 0.499558344557891 0.000914519117787 1 1 1 + 29 0.500535422262625 0.333212744781363 0.248515199946901 1 1 1 + 29 0.333166107306243 0.500175428522618 0.250918457369711 1 1 1 + 29 0.333810648900156 0.334241685164446 0.499155907833732 1 1 1 + 29 0.499280223557582 0.498893659564173 0.501235572147089 1 1 1 + 29 0.500664822803441 0.334041583775061 0.750132840214175 1 1 1 + 29 0.334104267453445 0.499740977253156 0.750930133308544 1 1 1 + 29 0.334228139258417 0.667390911117222 0.001402363616391 1 1 1 + 29 0.500485734514809 0.833366879871805 0.001561974019584 1 1 1 + 29 0.499307358702275 0.666915278457873 0.250615026421991 1 1 1 + 29 0.333686897872951 0.833754015828682 0.251542606281622 1 1 1 + 29 0.334015972686461 0.665949340575715 0.500816174546729 1 1 1 + 29 0.499379481642363 0.834059682128233 0.499153016703913 1 1 1 + 29 0.499115380404087 0.665881329174958 0.751211747136747 1 1 1 + 29 0.334216608717641 0.833531678475726 0.750294810093213 1 1 1 + 29 0.665878127463005 0.000204784427901 -0.001398751586769 1 1 1 + 29 0.833243749690261 0.166444866440442 0.001029633874097 1 1 1 + 29 0.832972448851135 0.000505818465444 0.248606151676468 1 1 1 + 29 0.665683867930131 0.166735660013892 0.249525007583542 1 1 1 + 29 0.667141981741813 0.000512833665097 0.499437233183325 1 1 1 + 29 0.833165642482915 0.166613904725558 0.500104420665452 1 1 1 + 29 0.832237190213851 -0.000943081501542 0.749397653744894 1 1 1 + 29 0.666726591492648 0.167530855436202 0.751235495919684 1 1 1 + 29 0.667393628517238 0.332565198847663 0.000391248130671 1 1 1 + 29 0.834314305877566 0.499734293241688 0.000734664368111 1 1 1 + 29 0.832234143131050 0.332639124760948 0.249021478522260 1 1 1 + 29 0.666000550796496 0.500482752932887 0.248967000792903 1 1 1 + 29 0.665740507742113 0.334005437042788 0.501546426888559 1 1 1 + 29 0.833816567214081 0.499905484366830 0.499434378451862 1 1 1 + 29 0.834030020539287 0.334196424619175 0.750384236062018 1 1 1 + 29 0.666274846395682 0.500650156139100 0.748517502233622 1 1 1 + 29 0.667502640539524 0.666555397216916 -0.001176984957621 1 1 1 + 29 0.833550490513406 0.833511010812824 0.001150296039019 1 1 1 + 29 0.833118301811383 0.667505180182398 0.249755946542588 1 1 1 + 29 0.665849025523487 0.834120275780370 0.250844828328535 1 1 1 + 29 0.667665047065590 0.665981194151041 0.499569997217491 1 1 1 + 29 0.834189990289466 0.832313382320518 0.499887570724445 1 1 1 + 29 0.833052504965208 0.667207555063031 0.750914169794832 1 1 1 + 29 0.666851567178806 0.834124685544888 0.751255822023778 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.042466053842467 -0.027712457008402 0.113132844082949 + 29 0.022196316574014 0.092077696225516 -0.036043859059641 + 29 -0.088669657890972 -0.006338630465088 0.050266674976496 + 29 0.053563631596991 -0.106980664266821 0.050259118795261 + 29 -0.007941799473590 0.055279930608179 -0.090567784447347 + 29 -0.086942188900596 -0.033612637916999 -0.054377677650614 + 29 0.068664416307473 -0.013920634429463 -0.067204143374551 + 29 0.062239536383345 0.074347363346283 -0.062135830933454 + 29 -0.043474079961627 0.012331547161944 -0.047309038487866 + 29 -0.069572479201906 -0.059485355602720 0.054686463316506 + 29 0.124058052860845 0.004082055714851 0.005662414974252 + 29 0.051640948752441 0.068603238483941 -0.002964971680892 + 29 0.030519423536927 0.031855948226928 0.124887565224821 + 29 -0.039506049223082 -0.060888306070189 -0.017519306080473 + 29 0.005478558324583 0.019620010775532 -0.024456115006591 + 29 -0.061195670459767 -0.079401311479489 -0.045631527754040 + 29 0.003749156315984 0.051334310640092 -0.049158943361163 + 29 -0.069244102117223 -0.067831072033493 -0.040317277409935 + 29 0.014431809709456 -0.031681899214943 0.027093225144564 + 29 -0.058655408190138 0.027635703837452 0.005322248045209 + 29 -0.050198529638640 -0.013054715059334 -0.002416741397986 + 29 0.060518376945438 0.055192621687748 -0.050824079872175 + 29 -0.096279252050953 0.012147672790304 0.034854505228385 + 29 -0.026107658061040 -0.024386433106306 -0.015097929517529 + 29 0.053169144577319 0.083604361307655 -0.007787665981751 + 29 0.087739813953536 -0.059662733853191 -0.063962797534319 + 29 0.078990379135803 -0.143582833862008 -0.057317090139596 + 29 -0.095526856947169 0.086650975789129 0.010555105938657 + 29 -0.020372991549602 -0.068251334336706 0.045707948043662 + 29 0.082840735094907 0.026610093936401 -0.026083741666066 + 29 0.033011959708758 -0.040090764489192 -0.008981436179144 + 29 -0.029273683750687 -0.083061719051044 0.087236876546326 + 29 -0.081437621263463 -0.054180798619815 0.068469519656997 + 29 0.010309850928619 -0.008393011923752 0.017619415144384 + 29 0.039728410976162 0.010670123684940 -0.023900923478504 + 29 -0.014609332903870 0.006856328587476 0.045826687460391 + 29 -0.001701496366185 0.109940416155890 -0.073483485091250 + 29 -0.063082909625397 -0.098108910740827 0.094939031689836 + 29 0.084361076064150 0.075132835246770 -0.078580113780328 + 29 0.101685044493902 -0.005177305437802 -0.074893821405658 + 29 0.103962342558871 0.051390201271555 0.026349593336803 + 29 0.026027442595231 0.020571685700707 0.077585708408683 + 29 -0.086602787838430 0.031033010250762 -0.021429760753625 + 29 0.058360511171070 0.001196992088392 0.080516144976630 + 29 0.065064167871415 -0.023564314880402 -0.039029242373555 + 29 -0.097954161128496 0.094750415550280 -0.088358306415105 + 29 -0.106965335954417 -0.090741155138231 0.043900173959320 + 29 0.038643727518289 0.034571628088915 -0.034916637378920 + 29 -0.076189506175445 0.011652449928560 -0.054239063258176 + 29 -0.037551492475306 0.025326924739097 0.086494186599418 + 29 0.043298488263198 0.027312062385508 -0.055141416720670 + 29 -0.047084040363169 0.017335226047684 -0.019430845125176 + 29 -0.007608514418241 0.025590175104774 -0.013562060297691 + 29 0.038337072922355 -0.059421331436127 -0.000826574017244 + 29 -0.085214056014797 -0.091695436820343 -0.026588800577290 + 29 -0.054550786242182 0.028110970820511 0.076768240663001 + 29 0.016746430799989 -0.091922660720144 0.059884059254093 + 29 0.061734763102697 -0.036377824589728 0.005865892479325 + 29 -0.075397591652609 -0.035502898658357 -0.109050777561071 + 29 -0.044269506958905 0.021710313744368 -0.046026933306132 + 29 -0.103963550558223 0.022432350577970 0.088614183518911 + 29 0.047140540254763 0.009388297621513 0.034964898502717 + 29 0.083520605841369 0.072192030869481 0.005567557110232 + 29 -0.069724445470815 0.031378330347329 -0.103221056657654 + 29 0.060543712670465 -0.015494802326429 -0.071830248494052 + 29 0.042394696399271 -0.025128265102395 0.030106614391278 + 29 0.001587975052316 0.059621560298008 0.016028401860410 + 29 -0.091703644724982 0.071110960985675 0.017328932576696 + 29 0.115520252787131 -0.072423388646727 -0.032579960347813 + 29 0.104814655104348 -0.073441361415995 0.012746897462674 + 29 -0.026790409642712 0.037063565034878 0.019633501027925 + 29 0.045236679757202 0.112547360905976 0.099194334037370 + Velocity (bohr/fs) + 29 -0.003746431197797 -0.002041740115027 0.007041409183916 + 29 -0.003167321206466 0.010054098417168 -0.006411922702465 + 29 -0.009791896565136 -0.005418267268700 0.001125238929754 + 29 0.007787083944327 -0.007092673540357 0.007833185194756 + 29 -0.008241564677813 0.003210746681410 -0.011534736117594 + 29 -0.006771605990218 -0.005964588101193 -0.004040201982557 + 29 0.007868465070899 -0.004379971555172 -0.008737041429006 + 29 0.005423485660902 0.002765173251085 -0.009293645215420 + 29 -0.003786942480044 -0.006858244546016 0.001460177863468 + 29 -0.010687102871414 -0.009392419085081 0.009547558288907 + 29 0.010505534804272 0.000737305243727 0.009953540402104 + 29 0.005497388488674 0.008257749322679 0.003100216850429 + 29 0.001901150368805 0.002322901486612 0.009415653214080 + 29 -0.004746223847926 -0.004896717811313 0.006810908590798 + 29 0.009531125033886 0.001698520180699 -0.005424937099432 + 29 -0.009242621671170 -0.010703862120977 -0.000030371977844 + 29 -0.001649904014890 0.009493492778835 -0.005226440136706 + 29 -0.005892991009956 -0.007323008187022 -0.003731591646691 + 29 0.004366575562456 -0.001592486330905 0.009072465941797 + 29 -0.006029857523004 -0.001683426692780 0.005192725697522 + 29 -0.004437421465670 -0.003348964059493 0.005190711595766 + 29 0.010569358261248 0.002301015157792 -0.003178547537779 + 29 -0.011120960834010 -0.003852412055613 0.007834313126088 + 29 -0.002845708566924 0.005331867749339 -0.008285604081530 + 29 0.004746008488471 0.010498604663873 0.004045277891030 + 29 0.008856224717998 -0.007775152371839 -0.011475841803366 + 29 0.008105274982693 -0.010310526821521 -0.007831461448427 + 29 -0.009330942660209 0.005141098708223 0.006269679232740 + 29 0.003110611109794 -0.000614778684637 0.001369342213571 + 29 0.010455642292576 0.005785517837192 -0.004435866844197 + 29 0.008290760207176 -0.006082609942224 -0.008918245522484 + 29 0.002482673873209 -0.009356699109916 0.003920271717864 + 29 -0.008199645287354 -0.011543476791226 0.009833866832772 + 29 0.001719819628606 -0.004489333126530 0.006195872189573 + 29 0.005436268540803 -0.001228749508073 -0.010060548271838 + 29 -0.001697577413371 0.001782248017395 0.006216802495568 + 29 0.004853787751351 0.009213291411211 -0.005706737290020 + 29 -0.007305757513404 -0.011229449637477 0.008356075374535 + 29 0.006742697290350 0.007185883947838 0.000916969504483 + 29 0.007817854077341 -0.002632807592476 0.006321167768320 + 29 0.009076836295044 0.007353906009543 0.009501270394055 + 29 0.004933979985326 0.000336632990684 0.010572515393470 + 29 -0.007024935847475 0.002521836914196 0.004173769620748 + 29 0.003582993875207 0.004277283546832 0.010440652544349 + 29 0.006927582429941 -0.007289010296519 0.005541075750220 + 29 -0.006289059954732 0.007365630279684 -0.005723193583519 + 29 -0.008972589171787 -0.007966396736474 0.008205135402649 + 29 0.008973441452530 0.002009477837872 0.002005829313304 + 29 -0.008002145461295 0.002079939275447 -0.009470894112754 + 29 -0.000903573860442 -0.002260450341095 0.006961794976090 + 29 -0.003679117016127 0.005137720687560 -0.009437436296864 + 29 -0.009983657456922 0.000698178663882 -0.003216066199924 + 29 0.004835246625186 0.005209377265876 -0.003812205560950 + 29 -0.001713690684665 -0.000523729914411 0.000708042626034 + 29 -0.011128847931266 -0.009570526554561 -0.004077675858563 + 29 0.000620871155351 0.008781901449401 0.008359558910525 + 29 0.007389057217186 -0.007791863061239 0.002639701356327 + 29 0.009961531685829 -0.002694215346776 0.004978814781578 + 29 -0.011161723473951 -0.007052022456972 -0.006610590544699 + 29 -0.006763963229314 0.004904219672135 -0.006993129939487 + 29 -0.009395805892704 0.006829395772275 0.010464787026590 + 29 0.004903427304308 -0.000962940297469 -0.003841555079177 + 29 0.007066600083255 0.008761129380364 0.002603650731713 + 29 -0.003969315664919 0.006604370597503 -0.010028161320516 + 29 0.008488219580076 -0.001127746633789 -0.007963632003452 + 29 0.002198846788645 0.001811796378694 0.007791618420000 + 29 -0.002187106454258 0.008514314965115 -0.001657772889829 + 29 -0.008294926392729 0.007987148810838 0.005723363882322 + 29 0.010127970119813 -0.006954682873401 -0.002907953380577 + 29 0.008688608290722 -0.010356282394745 -0.000764942665144 + 29 -0.002850215457527 0.005492458269051 0.006193107981047 + 29 0.001870882082714 0.008023206589630 0.008492510430619 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459013E+06 + 29 0.1661461589E+03 -0.1678449812E+04 0.1899909806E+02 + 29 0.1661557268E+03 -0.1678556107E+04 0.1899998545E+02 + 29 0.1661562237E+03 -0.1678516489E+04 0.1900003433E+02 + 29 0.1661575971E+03 -0.1678510195E+04 0.1900034170E+02 + 29 0.1661644101E+03 -0.1678644481E+04 0.1900111188E+02 + 29 0.1661584660E+03 -0.1678433480E+04 0.1899993589E+02 + 29 0.1661521033E+03 -0.1678617355E+04 0.1900009186E+02 + 29 0.1661483698E+03 -0.1678480208E+04 0.1899896547E+02 + 29 0.1661510584E+03 -0.1678372505E+04 0.1899890204E+02 + 29 0.1661534102E+03 -0.1678890557E+04 0.1900088879E+02 + 29 0.1661636837E+03 -0.1678616211E+04 0.1900123485E+02 + 29 0.1661493645E+03 -0.1678435312E+04 0.1899919945E+02 + 29 0.1661552797E+03 -0.1678439357E+04 0.1899989348E+02 + 29 0.1661563413E+03 -0.1678433116E+04 0.1899998992E+02 + 29 0.1661557299E+03 -0.1678476212E+04 0.1899970373E+02 + 29 0.1661645475E+03 -0.1678569798E+04 0.1900083066E+02 + 29 0.1661563042E+03 -0.1678458822E+04 0.1899970986E+02 + 29 0.1661456700E+03 -0.1678557494E+04 0.1899957551E+02 + 29 0.1661503745E+03 -0.1678495619E+04 0.1899924357E+02 + 29 0.1661587599E+03 -0.1678359168E+04 0.1899942100E+02 + 29 0.1661548480E+03 -0.1678373144E+04 0.1899939786E+02 + 29 0.1661544198E+03 -0.1678528554E+04 0.1899949699E+02 + 29 0.1661471590E+03 -0.1678718033E+04 0.1899992132E+02 + 29 0.1661518625E+03 -0.1678406001E+04 0.1899948432E+02 + 29 0.1661475368E+03 -0.1678598281E+04 0.1899926007E+02 + 29 0.1661618785E+03 -0.1678738304E+04 0.1900173017E+02 + 29 0.1661647841E+03 -0.1678687128E+04 0.1900181652E+02 + 29 0.1661482136E+03 -0.1678504897E+04 0.1899928100E+02 + 29 0.1661522137E+03 -0.1678270481E+04 0.1899926197E+02 + 29 0.1661476217E+03 -0.1678589973E+04 0.1900006691E+02 + 29 0.1661616096E+03 -0.1678565209E+04 0.1900078219E+02 + 29 0.1661453438E+03 -0.1678453647E+04 0.1899904712E+02 + 29 0.1661578106E+03 -0.1678792570E+04 0.1900163876E+02 + 29 0.1661496899E+03 -0.1678365847E+04 0.1899944285E+02 + 29 0.1661546993E+03 -0.1678487066E+04 0.1900010651E+02 + 29 0.1661549705E+03 -0.1678330677E+04 0.1899893259E+02 + 29 0.1661588143E+03 -0.1678543755E+04 0.1900018601E+02 + 29 0.1661713529E+03 -0.1678709365E+04 0.1900183553E+02 + 29 0.1661559436E+03 -0.1678462028E+04 0.1900001679E+02 + 29 0.1661494902E+03 -0.1678416028E+04 0.1899933029E+02 + 29 0.1661546830E+03 -0.1678708201E+04 0.1900074888E+02 + 29 0.1661606524E+03 -0.1678530866E+04 0.1900042709E+02 + 29 0.1661524128E+03 -0.1678406741E+04 0.1899924125E+02 + 29 0.1661599652E+03 -0.1678491786E+04 0.1900028978E+02 + 29 0.1661561305E+03 -0.1678498719E+04 0.1899979562E+02 + 29 0.1661564345E+03 -0.1678525430E+04 0.1900036662E+02 + 29 0.1661524802E+03 -0.1678641170E+04 0.1900048069E+02 + 29 0.1661498030E+03 -0.1678420367E+04 0.1899881698E+02 + 29 0.1661653694E+03 -0.1678506773E+04 0.1900098119E+02 + 29 0.1661520836E+03 -0.1678393567E+04 0.1899935082E+02 + 29 0.1661582993E+03 -0.1678486802E+04 0.1900007172E+02 + 29 0.1661590351E+03 -0.1678401895E+04 0.1900014383E+02 + 29 0.1661510248E+03 -0.1678386314E+04 0.1899962183E+02 + 29 0.1661417660E+03 -0.1678296450E+04 0.1899835588E+02 + 29 0.1661529937E+03 -0.1678708538E+04 0.1900116908E+02 + 29 0.1661574530E+03 -0.1678486459E+04 0.1900040528E+02 + 29 0.1661597597E+03 -0.1678466936E+04 0.1900041766E+02 + 29 0.1661513552E+03 -0.1678494638E+04 0.1899986456E+02 + 29 0.1661516204E+03 -0.1678688588E+04 0.1900049591E+02 + 29 0.1661468621E+03 -0.1678445949E+04 0.1899952235E+02 + 29 0.1661592900E+03 -0.1678693529E+04 0.1900112508E+02 + 29 0.1661504575E+03 -0.1678345912E+04 0.1899890472E+02 + 29 0.1661568560E+03 -0.1678491999E+04 0.1900033732E+02 + 29 0.1661570978E+03 -0.1678528319E+04 0.1899988140E+02 + 29 0.1661516134E+03 -0.1678526854E+04 0.1899990869E+02 + 29 0.1661588740E+03 -0.1678390064E+04 0.1899977142E+02 + 29 0.1661553193E+03 -0.1678391418E+04 0.1900009001E+02 + 29 0.1661551810E+03 -0.1678531037E+04 0.1900021086E+02 + 29 0.1661452629E+03 -0.1678598347E+04 0.1899960073E+02 + 29 0.1661595318E+03 -0.1678569108E+04 0.1900103482E+02 + 29 0.1661579326E+03 -0.1678404487E+04 0.1899940171E+02 + 29 0.1661513981E+03 -0.1678541146E+04 0.1899995517E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3000000000E+01, Etot,Ep,Ek (eV) = -0.3576741361E+06 -0.3576827017E+06 0.8565596265E+01, SCF = 4 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3000000000E+01 0.92037E+03 0.50000E+03 0.96332E+03 0.10000E+03 0.28900E+04 + TOTAL MOMENTUM + 0.97343E+00 -0.91881E+00 0.40753E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3429582781E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.736360E+03 -0.284513E+00 -0.226628E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.284490E+00 0.736409E+03 -0.238792E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.226627E+00 -0.238818E+00 0.736403E+03 + Pressure Internal(Hartree/bohr^3) + -0.4691272357E-02 0.1812530378E-05 0.1443819975E-05 + 0.1812530378E-05 -0.4691585303E-02 0.1521402164E-05 + 0.1443819975E-05 0.1521402164E-05 -0.4691544735E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999450686557202 0.999700569250913 0.001549347027358 1 1 1 + 29 0.166203015373562 0.168140506985519 0.998590512885635 1 1 1 + 29 0.165231231161945 0.999206280961399 0.250248233145149 1 1 1 + 29 0.001141301243240 0.165626329510114 0.251721988911214 1 1 1 + 29 0.998792740719529 0.000471032197239 0.497463934927724 1 1 1 + 29 0.165673617406948 0.165792540844422 0.499111233511869 1 1 1 + 29 0.167820073762606 0.999358265838808 0.748079076943640 1 1 1 + 29 0.000795235170145 0.167072663378278 0.747956887971943 1 1 1 + 29 0.999444717253454 0.332329013254526 0.000319846773876 1 1 1 + 29 0.165100336226602 0.498623478991999 0.002098757768270 1 1 1 + 29 0.168207079517608 0.333441407106983 0.252186948629200 1 1 1 + 29 0.000805910143571 0.501210462562290 0.250681069867053 1 1 1 + 29 0.000278874198262 0.333674042355663 0.502071221216160 1 1 1 + 29 0.165970907303642 0.499281956026092 0.501496028494903 1 1 1 + 29 0.168062762320972 0.333582408404922 0.748807619394890 1 1 1 + 29 0.998645417873743 0.498431138657383 0.749992382323814 1 1 1 + 29 0.999758391403486 0.668057830317212 0.998850718103520 1 1 1 + 29 0.165802549199556 0.832259841912399 0.999179309293465 1 1 1 + 29 0.167306423057825 0.666432962602625 0.251993812416889 1 1 1 + 29 0.999116021696109 0.833087162122950 0.251140962423416 1 1 1 + 29 0.999349376586453 0.666175921609165 0.501140373020381 1 1 1 + 29 0.168215556558148 0.833671139017197 0.499300620574822 1 1 1 + 29 0.165036449774708 0.666102546418653 0.751721941955199 1 1 1 + 29 0.999582853631106 0.834113990008294 0.748179314612307 1 1 1 + 29 0.334029222981244 0.001538873315853 0.000888618430799 1 1 1 + 29 0.501298344131284 0.165527004919906 0.997477381261340 1 1 1 + 29 0.501188239013549 0.998487863374702 0.248278235510532 1 1 1 + 29 0.331965330680967 0.167420836891605 0.251377720220280 1 1 1 + 29 0.333788693618290 0.999909032677352 0.500301798375592 1 1 1 + 29 0.501532540149324 0.167514390094452 0.499024887737390 1 1 1 + 29 0.501214774055497 0.999108533131649 0.748040421653506 1 1 1 + 29 0.333696578750747 0.165295029980101 0.750863097500431 1 1 1 + 29 0.332131247773669 0.331641870675196 0.002161938201573 1 1 1 + 29 0.500252028576613 0.499342342657688 0.001361622540992 1 1 1 + 29 0.500796778856908 0.333153533528043 0.247789166348843 1 1 1 + 29 0.333084509176470 0.500261155819239 0.251366776104330 1 1 1 + 29 0.334044261646140 0.334684329919777 0.498744701277696 1 1 1 + 29 0.498929056265864 0.498353899396412 0.501837812981453 1 1 1 + 29 0.500988742697834 0.334386897640545 0.750199861135311 1 1 1 + 29 0.334479810934838 0.499614302884791 0.751387251727179 1 1 1 + 29 0.334664258540566 0.667744477387864 0.002087996545775 1 1 1 + 29 0.500723012941770 0.833382937431030 0.002324404457941 1 1 1 + 29 0.498969871026334 0.667036431397274 0.250916560939017 1 1 1 + 29 0.333858930716062 0.833959862591453 0.252295486651035 1 1 1 + 29 0.334348925497064 0.665598703124670 0.501216601162411 1 1 1 + 29 0.499077489186636 0.834413509651694 0.498740778067636 1 1 1 + 29 0.498684299264701 0.665498560223575 0.751803626417569 1 1 1 + 29 0.334648208316469 0.833628148105708 0.750439979537482 1 1 1 + 29 0.665493536324475 0.000304805355943 0.997918100730774 1 1 1 + 29 0.833200525319981 0.166335899541971 0.001531308304336 1 1 1 + 29 0.832795079430109 0.000752893453737 0.247925428816148 1 1 1 + 29 0.665203708104031 0.166769140493182 0.249293039238274 1 1 1 + 29 0.667374743428134 0.000763369340901 0.499162167240329 1 1 1 + 29 0.833082898863930 0.166589114138915 0.500155543852635 1 1 1 + 29 0.831702181647447 0.998596953396548 0.749103559703156 1 1 1 + 29 0.666756853701703 0.167953310290628 0.751838178705233 1 1 1 + 29 0.667749128624644 0.332190838028943 0.000581183904996 1 1 1 + 29 0.834793298463404 0.499604881503014 0.001094030028846 1 1 1 + 29 0.831697483746836 0.332299976379765 0.248545394442155 1 1 1 + 29 0.665675327259136 0.500718629237957 0.248462640064172 1 1 1 + 29 0.665289037246892 0.334333962288565 0.502300964672403 1 1 1 + 29 0.834052227674342 0.499859074814047 0.499156685058677 1 1 1 + 29 0.834369534951063 0.334617571720238 0.750572138651965 1 1 1 + 29 0.666084300248672 0.500967788961371 0.747794638142745 1 1 1 + 29 0.667910734563865 0.666501229827574 0.998248862976775 1 1 1 + 29 0.833656019336079 0.833598383712295 0.001712467575319 1 1 1 + 29 0.833013030664840 0.667914536557514 0.249636101737149 1 1 1 + 29 0.665450451974521 0.834504180656638 0.251257823804193 1 1 1 + 29 0.668151674062756 0.665646988490107 0.499360409771347 1 1 1 + 29 0.834607419157403 0.831815473162236 0.499832214897635 1 1 1 + 29 0.832915518326995 0.667471634552938 0.751361052554126 1 1 1 + 29 0.666941292007359 0.834510036229736 0.751867867678211 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000549313442798 -0.000299430749087 0.001549347027358 1 1 1 + 29 0.166203015373562 0.168140506985519 -0.001409487114365 1 1 1 + 29 0.165231231161944 -0.000793719038601 0.250248233145149 1 1 1 + 29 0.001141301243240 0.165626329510114 0.251721988911214 1 1 1 + 29 -0.001207259280471 0.000471032197239 0.497463934927724 1 1 1 + 29 0.165673617406948 0.165792540844422 0.499111233511870 1 1 1 + 29 0.167820073762606 -0.000641734161192 0.748079076943640 1 1 1 + 29 0.000795235170145 0.167072663378278 0.747956887971943 1 1 1 + 29 -0.000555282746546 0.332329013254526 0.000319846773876 1 1 1 + 29 0.165100336226602 0.498623478991998 0.002098757768270 1 1 1 + 29 0.168207079517608 0.333441407106983 0.252186948629200 1 1 1 + 29 0.000805910143571 0.501210462562290 0.250681069867053 1 1 1 + 29 0.000278874198262 0.333674042355663 0.502071221216160 1 1 1 + 29 0.165970907303641 0.499281956026092 0.501496028494903 1 1 1 + 29 0.168062762320972 0.333582408404923 0.748807619394890 1 1 1 + 29 -0.001354582126258 0.498431138657382 0.749992382323814 1 1 1 + 29 -0.000241608596514 0.668057830317212 -0.001149281896480 1 1 1 + 29 0.165802549199556 0.832259841912399 -0.000820690706535 1 1 1 + 29 0.167306423057825 0.666432962602625 0.251993812416889 1 1 1 + 29 -0.000883978303891 0.833087162122950 0.251140962423416 1 1 1 + 29 -0.000650623413547 0.666175921609164 0.501140373020381 1 1 1 + 29 0.168215556558148 0.833671139017197 0.499300620574822 1 1 1 + 29 0.165036449774708 0.666102546418653 0.751721941955198 1 1 1 + 29 -0.000417146368894 0.834113990008294 0.748179314612307 1 1 1 + 29 0.334029222981244 0.001538873315853 0.000888618430799 1 1 1 + 29 0.501298344131284 0.165527004919906 -0.002522618738660 1 1 1 + 29 0.501188239013549 -0.001512136625298 0.248278235510532 1 1 1 + 29 0.331965330680967 0.167420836891605 0.251377720220280 1 1 1 + 29 0.333788693618290 -0.000090967322648 0.500301798375592 1 1 1 + 29 0.501532540149325 0.167514390094452 0.499024887737390 1 1 1 + 29 0.501214774055497 -0.000891466868351 0.748040421653506 1 1 1 + 29 0.333696578750747 0.165295029980101 0.750863097500431 1 1 1 + 29 0.332131247773669 0.331641870675196 0.002161938201573 1 1 1 + 29 0.500252028576613 0.499342342657688 0.001361622540992 1 1 1 + 29 0.500796778856908 0.333153533528043 0.247789166348843 1 1 1 + 29 0.333084509176470 0.500261155819239 0.251366776104330 1 1 1 + 29 0.334044261646140 0.334684329919777 0.498744701277697 1 1 1 + 29 0.498929056265864 0.498353899396412 0.501837812981453 1 1 1 + 29 0.500988742697834 0.334386897640545 0.750199861135311 1 1 1 + 29 0.334479810934838 0.499614302884791 0.751387251727179 1 1 1 + 29 0.334664258540566 0.667744477387864 0.002087996545774 1 1 1 + 29 0.500723012941770 0.833382937431031 0.002324404457941 1 1 1 + 29 0.498969871026334 0.667036431397274 0.250916560939017 1 1 1 + 29 0.333858930716062 0.833959862591453 0.252295486651035 1 1 1 + 29 0.334348925497064 0.665598703124670 0.501216601162411 1 1 1 + 29 0.499077489186636 0.834413509651694 0.498740778067636 1 1 1 + 29 0.498684299264701 0.665498560223575 0.751803626417569 1 1 1 + 29 0.334648208316469 0.833628148105709 0.750439979537482 1 1 1 + 29 0.665493536324475 0.000304805355943 -0.002081899269225 1 1 1 + 29 0.833200525319981 0.166335899541971 0.001531308304336 1 1 1 + 29 0.832795079430109 0.000752893453736 0.247925428816148 1 1 1 + 29 0.665203708104031 0.166769140493182 0.249293039238273 1 1 1 + 29 0.667374743428134 0.000763369340901 0.499162167240329 1 1 1 + 29 0.833082898863929 0.166589114138915 0.500155543852635 1 1 1 + 29 0.831702181647447 -0.001403046603452 0.749103559703156 1 1 1 + 29 0.666756853701703 0.167953310290628 0.751838178705233 1 1 1 + 29 0.667749128624644 0.332190838028943 0.000581183904996 1 1 1 + 29 0.834793298463404 0.499604881503014 0.001094030028847 1 1 1 + 29 0.831697483746836 0.332299976379765 0.248545394442155 1 1 1 + 29 0.665675327259136 0.500718629237957 0.248462640064172 1 1 1 + 29 0.665289037246892 0.334333962288565 0.502300964672403 1 1 1 + 29 0.834052227674342 0.499859074814047 0.499156685058677 1 1 1 + 29 0.834369534951063 0.334617571720238 0.750572138651965 1 1 1 + 29 0.666084300248672 0.500967788961371 0.747794638142745 1 1 1 + 29 0.667910734563865 0.666501229827574 -0.001751137023225 1 1 1 + 29 0.833656019336079 0.833598383712295 0.001712467575319 1 1 1 + 29 0.833013030664840 0.667914536557514 0.249636101737149 1 1 1 + 29 0.665450451974521 0.834504180656638 0.251257823804193 1 1 1 + 29 0.668151674062756 0.665646988490107 0.499360409771347 1 1 1 + 29 0.834607419157403 0.831815473162236 0.499832214897635 1 1 1 + 29 0.832915518326995 0.667471634552938 0.751361052554126 1 1 1 + 29 0.666941292007359 0.834510036229736 0.751867867678211 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.068647293741274 -0.042660617897191 0.176063336083830 + 29 0.031744186263575 0.152167744668294 -0.060418230411343 + 29 -0.142746706852321 -0.013999172689882 0.076939722271128 + 29 0.089695249932201 -0.167619227450790 0.087389741960861 + 29 -0.020018982869117 0.086979838622587 -0.150147493595126 + 29 -0.134958245822779 -0.053415679368876 -0.087248585626369 + 29 0.112751858248743 -0.025129501138358 -0.110661412341343 + 29 0.097457145224622 0.114752324968489 -0.104007349361464 + 29 -0.068718060815449 0.007372972562601 -0.068961897060879 + 29 -0.110747205266360 -0.096679306064653 0.092034478107769 + 29 0.200913700696553 0.004811459387061 0.021116178256308 + 29 0.082324873438233 0.110005298497693 -0.000328086899064 + 29 0.046699037156346 0.048452226921164 0.196846830276874 + 29 -0.061340323493255 -0.098174812438276 -0.018008014198652 + 29 0.020933871357835 0.030365318959290 -0.044316038503144 + 29 -0.104298736476197 -0.132631360693466 -0.068985285278048 + 29 0.003097241120391 0.091641288114908 -0.079544441537390 + 29 -0.106242919563092 -0.110680009066864 -0.063235351892617 + 29 0.027766025446544 -0.048103459729334 0.051211914327840 + 29 -0.096755545558066 0.038064584136027 0.015200015724654 + 29 -0.081291527248556 -0.019945271386205 0.002130706882711 + 29 0.105418408711519 0.083240233169463 -0.080495036192712 + 29 -0.152107430040925 0.016199521330714 0.060991000184224 + 29 -0.044381700051187 -0.032413628963410 -0.033532113931093 + 29 0.083092786977148 0.135182441714114 -0.007113661481361 + 29 0.142543589584391 -0.097270823840339 -0.106147714804412 + 29 0.127655180910990 -0.226442759369548 -0.095814877279305 + 29 -0.152328539808037 0.136985873680064 0.020952681500243 + 29 -0.027821672508616 -0.103170154293887 0.068742567883196 + 29 0.136005678084026 0.049480719072413 -0.045240397542782 + 29 0.060727023261699 -0.067604271663728 -0.023892232944387 + 29 -0.040156658953201 -0.131487205059984 0.132035147862181 + 29 -0.132670036873539 -0.098492895755970 0.114454422830440 + 29 0.018641762262025 -0.019665867258324 0.034277179207211 + 29 0.065811797888703 0.012785666738015 -0.048623733623404 + 29 -0.024829529596136 0.011118828220528 0.078215384052024 + 29 0.001274687960953 0.172421786592400 -0.116672886349585 + 29 -0.102646488866081 -0.160572043182998 0.151701957821402 + 29 0.133336574985321 0.119886895133636 -0.117633739857499 + 29 0.159758153482787 -0.010478119783436 -0.104945591658290 + 29 0.161359987559770 0.085002651672918 0.049991576332481 + 29 0.046628263502104 0.031468111790369 0.130500915960774 + 29 -0.136690536185450 0.051599674260997 -0.027898975543145 + 29 0.090607636684349 0.006267312721563 0.134544980818435 + 29 0.102696829264835 -0.042748874923527 -0.051716988575341 + 29 -0.151981032854617 0.146324755649626 -0.138486458197119 + 29 -0.166993310799321 -0.141236581060721 0.072226074140086 + 29 0.065825147241692 0.051710476847202 -0.050659864721042 + 29 -0.121909214656361 0.020623478297749 -0.091961358365543 + 29 -0.060163322347771 0.036751488468221 0.137645917469333 + 29 0.057704770086617 0.046459938613573 -0.094411446349403 + 29 -0.080901644358066 0.028195912745487 -0.032897237496119 + 29 -0.002078162280838 0.044642085263222 -0.024351374294408 + 29 0.052173071534746 -0.087798215514284 -0.001695636311074 + 29 -0.143659101598288 -0.147046394698072 -0.043118449468971 + 29 -0.080583627022210 0.054310069292660 0.127555459280376 + 29 0.037025277227222 -0.150976741294802 0.091605864045014 + 29 0.100167057029224 -0.057675425151869 0.012101444965397 + 29 -0.126486030651769 -0.063203223675185 -0.170676842958492 + 29 -0.073600167226472 0.037622541099624 -0.076309327816452 + 29 -0.165529634706862 0.038909208824354 0.144746610900418 + 29 0.074150401327817 0.014245143944977 0.047976152956863 + 29 0.133343093975949 0.118006858666488 0.012338105667505 + 29 -0.107101143135698 0.052079318178853 -0.165097047668475 + 29 0.103236082428079 -0.020297550461581 -0.114976961297401 + 29 0.063550158523061 -0.037288649620493 0.055823722627960 + 29 -0.000863826346318 0.103046377410709 0.022094887880726 + 29 -0.147811863957066 0.116727606637510 0.030916211596483 + 29 0.184096778752429 -0.112477736490010 -0.049133046915597 + 29 0.164739541351161 -0.124351272712022 0.016035350256143 + 29 -0.045207813115267 0.063511730889071 0.037294005672743 + 29 0.070129330100980 0.177318604736518 0.157258625445260 + Velocity (bohr/fs) + 29 -0.003642109905056 -0.001983494908507 0.006833945235815 + 29 -0.003100089925178 0.009781784366572 -0.006246663879811 + 29 -0.009527599952028 -0.005287291328562 0.001080603493567 + 29 0.007582680796325 -0.006886066941619 0.007628487492567 + 29 -0.008042762763665 0.003114673888856 -0.011227918928724 + 29 -0.006580060805675 -0.005811242075100 -0.003924609934256 + 29 0.007656728507915 -0.004270889048588 -0.008505274320484 + 29 0.005272629742315 0.002672993818240 -0.009050381350816 + 29 -0.003681510526082 -0.006698902967496 0.001442141432971 + 29 -0.010408886646482 -0.009148234750998 0.009301045141114 + 29 0.010211103995807 0.000718613872450 0.009714433444282 + 29 0.005348433250081 0.008037207778141 0.003027391796091 + 29 0.001845258374114 0.002256600895365 0.009147447136320 + 29 -0.004619722088224 -0.004758404975579 0.006654929241362 + 29 0.009302056264091 0.001651279328112 -0.005286937043967 + 29 -0.009000656024086 -0.010420753809737 -0.000013404975938 + 29 -0.001611869404778 0.009248788757388 -0.005084636404443 + 29 -0.005728797001390 -0.007124578576599 -0.003628693041141 + 29 0.004257363506486 -0.001543527526951 0.008846883565117 + 29 -0.005865274008768 -0.001652943167068 0.005067055611631 + 29 -0.004313875781229 -0.003265113210658 0.005068039073114 + 29 0.010295964657292 0.002226991767092 -0.003084786994898 + 29 -0.010822838105008 -0.003765356303996 0.007635515131122 + 29 -0.002768440340599 0.005213870041894 -0.008082830799352 + 29 0.004614491031814 0.010219391304110 0.003951756426412 + 29 0.008614208843240 -0.007569092667226 -0.011180426415908 + 29 0.007884363319209 -0.010014318989739 -0.007624609490134 + 29 -0.009075212883933 0.004987854008994 0.006116991606033 + 29 0.003043905930696 -0.000575942706825 0.001320744331121 + 29 0.010177436150961 0.005637955779248 -0.004320887506233 + 29 0.008081470031418 -0.005923543897402 -0.008702749777360 + 29 0.002433824229906 -0.009105082215684 0.003796507254524 + 29 -0.007975444739577 -0.011248934432547 0.009575452672213 + 29 0.001675057143120 -0.004379223421384 0.006042038949828 + 29 0.005292788071120 -0.001203026046090 -0.009812426230182 + 29 -0.001651853998815 0.001737565777672 0.006052246534205 + 29 0.004739100367490 0.008955451059590 -0.005544866843853 + 29 -0.007109547756246 -0.010927302738989 0.008123564498328 + 29 0.006552431353052 0.006988355681296 0.000923108343323 + 29 0.007595968757337 -0.002568346225672 0.006197225148364 + 29 0.008824637571037 0.007160716958288 0.009265829123712 + 29 0.004807036032983 0.000321297114048 0.010293071659339 + 29 -0.006827204251170 0.002450503770454 0.004082091196832 + 29 0.003477169792917 0.004175106532640 0.010163337405932 + 29 0.006740025055205 -0.007107290482451 0.005422944654141 + 29 -0.006104948162814 0.007157323467179 -0.005555732860576 + 29 -0.008721630590992 -0.007745176990583 0.007994695679160 + 29 0.008746490926554 0.001949739951233 0.001970541709246 + 29 -0.007784883539272 0.002026191957780 -0.009226267167761 + 29 -0.000868359743855 -0.002215811993845 0.006765436040359 + 29 -0.003606458409792 0.005005801867711 -0.009193125056144 + 29 -0.009729490591425 0.000675218242238 -0.003132617072596 + 29 0.004722310321939 0.005076266241790 -0.003716706698878 + 29 -0.001686008931507 -0.000490477468766 0.000691661432307 + 29 -0.010833305134966 -0.009310424811056 -0.003971393699376 + 29 0.000625350922482 0.008562604775220 0.008132964912296 + 29 0.007206750183392 -0.007573221106549 0.002555820047675 + 29 0.009703079675203 -0.002617187953256 0.004858563947866 + 29 -0.010869229719224 -0.006871312970820 -0.006414653872762 + 29 -0.006587346945538 0.004779868032470 -0.006810462730838 + 29 -0.009135475148364 0.006659246474827 0.010184307022395 + 29 0.004770310731112 -0.000943525988621 -0.003762495650933 + 29 0.006868795021194 0.008527044340656 0.002539559647843 + 29 -0.003850409299402 0.006436405746028 -0.009753047715972 + 29 0.008264331751256 -0.001096011487353 -0.007748881347519 + 29 0.002131844504200 0.001777812601760 0.007595235418419 + 29 -0.002135503958985 0.008289967843661 -0.001623986310779 + 29 -0.008064871297464 0.007771695983107 0.005581218820645 + 29 0.009846059763663 -0.006764054900507 -0.002827622478280 + 29 0.008444987681937 -0.010083409959497 -0.000750939133003 + 29 -0.002772626775746 0.005348353288963 0.006038626867954 + 29 0.001810297560740 0.007792437117080 0.008255383085380 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459012E+06 + 29 0.1661464170E+03 -0.1678536490E+04 0.1900006918E+02 + 29 0.1661559654E+03 -0.1678430010E+04 0.1899988951E+02 + 29 0.1661572832E+03 -0.1678436793E+04 0.1900009480E+02 + 29 0.1661588376E+03 -0.1678401635E+04 0.1900028302E+02 + 29 0.1661651126E+03 -0.1678392668E+04 0.1900011860E+02 + 29 0.1661622845E+03 -0.1678373334E+04 0.1900023728E+02 + 29 0.1661501569E+03 -0.1678540359E+04 0.1900023263E+02 + 29 0.1661480974E+03 -0.1678504676E+04 0.1899947638E+02 + 29 0.1661549512E+03 -0.1678431783E+04 0.1899985043E+02 + 29 0.1661464661E+03 -0.1678585708E+04 0.1899917569E+02 + 29 0.1661653124E+03 -0.1678378699E+04 0.1900048256E+02 + 29 0.1661500239E+03 -0.1678442282E+04 0.1899977464E+02 + 29 0.1661580811E+03 -0.1678422980E+04 0.1900040745E+02 + 29 0.1661582049E+03 -0.1678359284E+04 0.1900013532E+02 + 29 0.1661571984E+03 -0.1678381659E+04 0.1899969434E+02 + 29 0.1661666813E+03 -0.1678346762E+04 0.1900020289E+02 + 29 0.1661589483E+03 -0.1678398892E+04 0.1900006093E+02 + 29 0.1661442099E+03 -0.1678590064E+04 0.1900032034E+02 + 29 0.1661495900E+03 -0.1678454346E+04 0.1899940497E+02 + 29 0.1661637930E+03 -0.1678361620E+04 0.1899997027E+02 + 29 0.1661582145E+03 -0.1678383928E+04 0.1900003762E+02 + 29 0.1661547765E+03 -0.1678459806E+04 0.1899943390E+02 + 29 0.1661435436E+03 -0.1678666657E+04 0.1899982059E+02 + 29 0.1661524273E+03 -0.1678356062E+04 0.1899996904E+02 + 29 0.1661453038E+03 -0.1678548456E+04 0.1899910217E+02 + 29 0.1661603704E+03 -0.1678431930E+04 0.1900021234E+02 + 29 0.1661657126E+03 -0.1678431184E+04 0.1900065832E+02 + 29 0.1661483495E+03 -0.1678480707E+04 0.1899936621E+02 + 29 0.1661575500E+03 -0.1678361770E+04 0.1900066571E+02 + 29 0.1661435588E+03 -0.1678489145E+04 0.1899956718E+02 + 29 0.1661629941E+03 -0.1678386847E+04 0.1900012896E+02 + 29 0.1661446026E+03 -0.1678451747E+04 0.1899948981E+02 + 29 0.1661522460E+03 -0.1678423924E+04 0.1899990006E+02 + 29 0.1661520444E+03 -0.1678401935E+04 0.1900040154E+02 + 29 0.1661554776E+03 -0.1678373755E+04 0.1899978679E+02 + 29 0.1661611074E+03 -0.1678379464E+04 0.1899972927E+02 + 29 0.1661614659E+03 -0.1678449169E+04 0.1899982752E+02 + 29 0.1661738644E+03 -0.1678372031E+04 0.1900035490E+02 + 29 0.1661599431E+03 -0.1678423186E+04 0.1900025318E+02 + 29 0.1661515637E+03 -0.1678419519E+04 0.1900000992E+02 + 29 0.1661516130E+03 -0.1678527836E+04 0.1900025906E+02 + 29 0.1661638233E+03 -0.1678398498E+04 0.1900017453E+02 + 29 0.1661555380E+03 -0.1678430980E+04 0.1899982061E+02 + 29 0.1661622482E+03 -0.1678355319E+04 0.1900013051E+02 + 29 0.1661569716E+03 -0.1678407731E+04 0.1899971299E+02 + 29 0.1661588961E+03 -0.1678477074E+04 0.1900060999E+02 + 29 0.1661502498E+03 -0.1678482469E+04 0.1900007912E+02 + 29 0.1661513256E+03 -0.1678452003E+04 0.1899953630E+02 + 29 0.1661705478E+03 -0.1678353688E+04 0.1900042679E+02 + 29 0.1661553011E+03 -0.1678458108E+04 0.1900008409E+02 + 29 0.1661599458E+03 -0.1678414289E+04 0.1899971752E+02 + 29 0.1661633668E+03 -0.1678352889E+04 0.1900032142E+02 + 29 0.1661530166E+03 -0.1678406244E+04 0.1900016588E+02 + 29 0.1661432511E+03 -0.1678475551E+04 0.1899982268E+02 + 29 0.1661475532E+03 -0.1678489363E+04 0.1900023150E+02 + 29 0.1661589484E+03 -0.1678368617E+04 0.1900016462E+02 + 29 0.1661632269E+03 -0.1678380231E+04 0.1900045256E+02 + 29 0.1661497659E+03 -0.1678393931E+04 0.1899978687E+02 + 29 0.1661479472E+03 -0.1678580566E+04 0.1900007399E+02 + 29 0.1661448958E+03 -0.1678397716E+04 0.1899984754E+02 + 29 0.1661575514E+03 -0.1678452388E+04 0.1899999801E+02 + 29 0.1661531297E+03 -0.1678409482E+04 0.1899978282E+02 + 29 0.1661579500E+03 -0.1678398043E+04 0.1900039277E+02 + 29 0.1661584814E+03 -0.1678401362E+04 0.1899953967E+02 + 29 0.1661497812E+03 -0.1678424906E+04 0.1899976488E+02 + 29 0.1661633283E+03 -0.1678376026E+04 0.1900011898E+02 + 29 0.1661576386E+03 -0.1678369563E+04 0.1900073316E+02 + 29 0.1661552835E+03 -0.1678429349E+04 0.1899982441E+02 + 29 0.1661418587E+03 -0.1678555653E+04 0.1899957120E+02 + 29 0.1661594829E+03 -0.1678372907E+04 0.1900044227E+02 + 29 0.1661623047E+03 -0.1678394889E+04 0.1899978976E+02 + 29 0.1661516196E+03 -0.1678486809E+04 0.1899999453E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4000000000E+01, Etot,Ep,Ek (eV) = -0.3576747071E+06 -0.3576826309E+06 0.7923826230E+01, SCF = 5 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4000000000E+01 0.85141E+03 0.50000E+03 0.93534E+03 0.10000E+03 0.37414E+04 + TOTAL MOMENTUM + 0.94087E+00 -0.88755E+00 0.39387E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4296650726E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731816E+03 -0.888291E-01 -0.400238E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.888208E-01 0.731356E+03 -0.393065E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.400219E+00 -0.393065E+00 0.731653E+03 + Pressure Internal(Hartree/bohr^3) + -0.4662322920E-02 0.5658943421E-06 0.2549814189E-05 + 0.5658943421E-06 -0.4659390240E-02 0.2504174235E-05 + 0.2549814189E-05 0.2504174235E-05 -0.4661282683E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999276800540737 0.999605907702147 0.002038263403023 1 1 1 + 29 0.166054376972092 0.168607745795157 0.998142558368044 1 1 1 + 29 0.164776095576175 0.998953250120911 0.250325027360952 1 1 1 + 29 0.001503694704147 0.165297830928334 0.252268892757537 1 1 1 + 29 0.998407833961739 0.000619539144221 0.496659205163908 1 1 1 + 29 0.165359540605908 0.165514701350184 0.498830312468946 1 1 1 + 29 0.168185851129143 0.999153972960226 0.747469452882327 1 1 1 + 29 0.001046980871943 0.167199830847450 0.747308048725104 1 1 1 + 29 0.999268945429796 0.332008252262947 0.000424133263942 1 1 1 + 29 0.164602785490473 0.498186183560617 0.002765723282077 1 1 1 + 29 0.168694531327940 0.333475777068095 0.252884343924177 1 1 1 + 29 0.001061390679018 0.501594474538201 0.250898477532826 1 1 1 + 29 0.000366889462441 0.333781738360102 0.502726057825050 1 1 1 + 29 0.165750167116374 0.499054833810909 0.501974123602910 1 1 1 + 29 0.168507951265589 0.333661251079464 0.748428416364137 1 1 1 + 29 0.998215241008326 0.497933172711358 0.749992142799222 1 1 1 + 29 0.999681201634812 0.668499974970370 0.998486412036031 1 1 1 + 29 0.165529025921314 0.831919526704818 0.998919387036624 1 1 1 + 29 0.167510049977698 0.666359402494028 0.252628591415484 1 1 1 + 29 0.998835898292417 0.833007761594198 0.251504680444448 1 1 1 + 29 0.999143418189679 0.666019743943897 0.501504298661455 1 1 1 + 29 0.168707738401065 0.833777174383266 0.499079938428396 1 1 1 + 29 0.164519370175328 0.665922167068447 0.752269627190342 1 1 1 + 29 0.999450624906871 0.834363830149650 0.747599218741965 1 1 1 + 29 0.334249560722728 0.002027181219970 0.001172478053602 1 1 1 + 29 0.501709752606860 0.165165314928847 0.996675600832946 1 1 1 + 29 0.501564810232729 0.998010011032263 0.247731698466908 1 1 1 + 29 0.331531920050781 0.167658672744445 0.251816776348994 1 1 1 + 29 0.333934614804220 0.999882180432171 0.500395923602143 1 1 1 + 29 0.502018833700792 0.167783961018576 0.498715068717776 1 1 1 + 29 0.501601249447110 0.998825416348174 0.747415706875220 1 1 1 + 29 0.333813378520492 0.164860043715680 0.751134349721886 1 1 1 + 29 0.331750351082980 0.331104017080552 0.002848374564067 1 1 1 + 29 0.500332091538141 0.499132825098615 0.001795156470393 1 1 1 + 29 0.501049710779417 0.333095849399838 0.247085022298305 1 1 1 + 29 0.333005600304717 0.500344263948223 0.251800582494932 1 1 1 + 29 0.334271136806752 0.335111866547254 0.498347734152881 1 1 1 + 29 0.498589404518261 0.497831877712594 0.502419595353981 1 1 1 + 29 0.501301508073409 0.334720626848362 0.750267384809862 1 1 1 + 29 0.334842350946174 0.499491416727917 0.751833389310943 1 1 1 + 29 0.335085609783714 0.668086702154792 0.002752873816171 1 1 1 + 29 0.500952823579844 0.833398099602127 0.003062206548956 1 1 1 + 29 0.498643974357202 0.667153388492238 0.251209998088763 1 1 1 + 29 0.334024766775201 0.834159701701093 0.253023929825069 1 1 1 + 29 0.334670886021778 0.665258740870699 0.501606577863094 1 1 1 + 29 0.498786277324798 0.834755143427774 0.498343259282825 1 1 1 + 29 0.498267918839336 0.665128747448040 0.752376987496210 1 1 1 + 29 0.335066485906243 0.833721130396751 0.750582019866013 1 1 1 + 29 0.665121687538524 0.000401665021399 0.997256504435159 1 1 1 + 29 0.833159373093521 0.166229560887208 0.002015707570953 1 1 1 + 29 0.832622017259785 0.000992221167254 0.247266238216981 1 1 1 + 29 0.664738474837083 0.166801269477873 0.249068423369430 1 1 1 + 29 0.667600838196799 0.001006083234369 0.498895516922491 1 1 1 + 29 0.833001816722081 0.166566246114153 0.500205231484069 1 1 1 + 29 0.831184541901667 0.998152245100914 0.748818816424808 1 1 1 + 29 0.666787355459404 0.168362864813972 0.752420889252742 1 1 1 + 29 0.668093892501532 0.331829325693875 0.000763763206991 1 1 1 + 29 0.835257132680268 0.499479986873748 0.001442808246038 1 1 1 + 29 0.831178004106427 0.331971454469092 0.248086531917098 1 1 1 + 29 0.665360472855590 0.500947202143369 0.247974364380078 1 1 1 + 29 0.664852833816555 0.334652501302016 0.503030806788921 1 1 1 + 29 0.834280087762718 0.499813804032246 0.498885988374151 1 1 1 + 29 0.834697446167544 0.335024978668127 0.750754381157678 1 1 1 + 29 0.665900710635659 0.501275567457315 0.747095979103474 1 1 1 + 29 0.668305667386909 0.666448900203500 0.997693602535739 1 1 1 + 29 0.833757637131287 0.833683756933358 0.002257314392730 1 1 1 + 29 0.832910799612369 0.668310698032211 0.249519247802764 1 1 1 + 29 0.665065379807475 0.834875434299170 0.251658300371226 1 1 1 + 29 0.668621766927421 0.665323945888776 0.499157866479156 1 1 1 + 29 0.835010571074283 0.831333599664839 0.499778120081119 1 1 1 + 29 0.832783094950494 0.667727242729209 0.751794309830759 1 1 1 + 29 0.667027469790994 0.834881859433826 0.752459058011733 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000723199459263 -0.000394092297853 0.002038263403023 1 1 1 + 29 0.166054376972092 0.168607745795157 -0.001857441631956 1 1 1 + 29 0.164776095576175 -0.001046749879089 0.250325027360952 1 1 1 + 29 0.001503694704147 0.165297830928334 0.252268892757537 1 1 1 + 29 -0.001592166038261 0.000619539144221 0.496659205163908 1 1 1 + 29 0.165359540605907 0.165514701350184 0.498830312468946 1 1 1 + 29 0.168185851129143 -0.000846027039774 0.747469452882327 1 1 1 + 29 0.001046980871943 0.167199830847450 0.747308048725104 1 1 1 + 29 -0.000731054570204 0.332008252262947 0.000424133263942 1 1 1 + 29 0.164602785490473 0.498186183560617 0.002765723282077 1 1 1 + 29 0.168694531327940 0.333475777068095 0.252884343924177 1 1 1 + 29 0.001061390679018 0.501594474538200 0.250898477532826 1 1 1 + 29 0.000366889462441 0.333781738360102 0.502726057825050 1 1 1 + 29 0.165750167116374 0.499054833810909 0.501974123602910 1 1 1 + 29 0.168507951265589 0.333661251079464 0.748428416364137 1 1 1 + 29 -0.001784758991674 0.497933172711358 0.749992142799222 1 1 1 + 29 -0.000318798365188 0.668499974970370 -0.001513587963968 1 1 1 + 29 0.165529025921314 0.831919526704818 -0.001080612963376 1 1 1 + 29 0.167510049977698 0.666359402494028 0.252628591415484 1 1 1 + 29 -0.001164101707583 0.833007761594198 0.251504680444448 1 1 1 + 29 -0.000856581810321 0.666019743943897 0.501504298661455 1 1 1 + 29 0.168707738401065 0.833777174383266 0.499079938428396 1 1 1 + 29 0.164519370175328 0.665922167068447 0.752269627190342 1 1 1 + 29 -0.000549375093129 0.834363830149650 0.747599218741965 1 1 1 + 29 0.334249560722729 0.002027181219970 0.001172478053602 1 1 1 + 29 0.501709752606860 0.165165314928846 -0.003324399167054 1 1 1 + 29 0.501564810232729 -0.001989988967737 0.247731698466908 1 1 1 + 29 0.331531920050781 0.167658672744445 0.251816776348994 1 1 1 + 29 0.333934614804219 -0.000117819567829 0.500395923602143 1 1 1 + 29 0.502018833700793 0.167783961018576 0.498715068717776 1 1 1 + 29 0.501601249447110 -0.001174583651826 0.747415706875220 1 1 1 + 29 0.333813378520492 0.164860043715680 0.751134349721886 1 1 1 + 29 0.331750351082980 0.331104017080552 0.002848374564067 1 1 1 + 29 0.500332091538141 0.499132825098615 0.001795156470393 1 1 1 + 29 0.501049710779417 0.333095849399838 0.247085022298304 1 1 1 + 29 0.333005600304717 0.500344263948224 0.251800582494932 1 1 1 + 29 0.334271136806752 0.335111866547254 0.498347734152881 1 1 1 + 29 0.498589404518261 0.497831877712594 0.502419595353980 1 1 1 + 29 0.501301508073409 0.334720626848363 0.750267384809862 1 1 1 + 29 0.334842350946174 0.499491416727917 0.751833389310943 1 1 1 + 29 0.335085609783714 0.668086702154792 0.002752873816171 1 1 1 + 29 0.500952823579844 0.833398099602127 0.003062206548956 1 1 1 + 29 0.498643974357202 0.667153388492238 0.251209998088763 1 1 1 + 29 0.334024766775201 0.834159701701093 0.253023929825069 1 1 1 + 29 0.334670886021778 0.665258740870699 0.501606577863094 1 1 1 + 29 0.498786277324798 0.834755143427774 0.498343259282825 1 1 1 + 29 0.498267918839336 0.665128747448040 0.752376987496210 1 1 1 + 29 0.335066485906243 0.833721130396751 0.750582019866013 1 1 1 + 29 0.665121687538524 0.000401665021399 -0.002743495564841 1 1 1 + 29 0.833159373093521 0.166229560887208 0.002015707570953 1 1 1 + 29 0.832622017259785 0.000992221167253 0.247266238216981 1 1 1 + 29 0.664738474837083 0.166801269477873 0.249068423369430 1 1 1 + 29 0.667600838196798 0.001006083234370 0.498895516922491 1 1 1 + 29 0.833001816722081 0.166566246114153 0.500205231484069 1 1 1 + 29 0.831184541901667 -0.001847754899086 0.748818816424808 1 1 1 + 29 0.666787355459404 0.168362864813972 0.752420889252742 1 1 1 + 29 0.668093892501532 0.331829325693875 0.000763763206991 1 1 1 + 29 0.835257132680268 0.499479986873748 0.001442808246038 1 1 1 + 29 0.831178004106427 0.331971454469093 0.248086531917099 1 1 1 + 29 0.665360472855590 0.500947202143369 0.247974364380077 1 1 1 + 29 0.664852833816555 0.334652501302016 0.503030806788921 1 1 1 + 29 0.834280087762717 0.499813804032246 0.498885988374151 1 1 1 + 29 0.834697446167544 0.335024978668127 0.750754381157678 1 1 1 + 29 0.665900710635659 0.501275567457315 0.747095979103474 1 1 1 + 29 0.668305667386909 0.666448900203500 -0.002306397464260 1 1 1 + 29 0.833757637131287 0.833683756933358 0.002257314392730 1 1 1 + 29 0.832910799612369 0.668310698032211 0.249519247802764 1 1 1 + 29 0.665065379807475 0.834875434299170 0.251658300371225 1 1 1 + 29 0.668621766927420 0.665323945888776 0.499157866479156 1 1 1 + 29 0.835010571074282 0.831333599664838 0.499778120081119 1 1 1 + 29 0.832783094950494 0.667727242729209 0.751794309830759 1 1 1 + 29 0.667027469790994 0.834881859433826 0.752459058011733 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.101739514941916 -0.059558311887893 0.249367999396357 + 29 0.039557074923992 0.234343933494900 -0.094063746439664 + 29 -0.217379030086358 -0.028612012408818 0.105778820887495 + 29 0.141997826674122 -0.241515034367962 0.141402529098041 + 29 -0.047368184657682 0.122713897737385 -0.231074675245007 + 29 -0.196166576278978 -0.082359071151394 -0.129210845231894 + 29 0.169545382949732 -0.043533425860891 -0.172442544830171 + 29 0.142214430046729 0.157240569786178 -0.164316689085889 + 29 -0.096146693023791 -0.007897051010249 -0.085725323644312 + 29 -0.170142749124939 -0.151362130274074 0.146605498348588 + 29 0.299683264854746 0.005634264134553 0.051699730871772 + 29 0.123891767456199 0.161539043962613 0.003898318300892 + 29 0.067057295385175 0.069981798787548 0.283979328561154 + 29 -0.091444081273258 -0.145683033746108 -0.003950767647072 + 29 0.054069951850239 0.045815749088688 -0.070711900485033 + 29 -0.163443881223920 -0.207262163963574 -0.088826318864906 + 29 0.003402389987005 0.146599525979117 -0.122441666978932 + 29 -0.151949746503319 -0.169076521462994 -0.092798286102252 + 29 0.050648817766724 -0.068619898621902 0.089689947463675 + 29 -0.147206076070620 0.047920588862455 0.038274395447398 + 29 -0.119826290414392 -0.031510899813364 0.018866703996640 + 29 0.169424834792775 0.115582698835929 -0.114835519453488 + 29 -0.227910350172914 0.009844839380576 0.106257780346979 + 29 -0.069668878671155 -0.028567202467053 -0.070715930643942 + 29 0.125803321304179 0.208218561354401 0.001181807647190 + 29 0.211108968400488 -0.151305341354534 -0.167303085226261 + 29 0.191704181034287 -0.326870041251835 -0.152292353237650 + 29 -0.221913080809618 0.198871191774499 0.035431902194648 + 29 -0.026092746179054 -0.138964067335645 0.091798229215963 + 29 0.209950429406474 0.084506722980196 -0.073554183329257 + 29 0.106494797690910 -0.104353576420388 -0.051642487584449 + 29 -0.042659996714446 -0.194822154476216 0.186879882179728 + 29 -0.201582378517114 -0.168541804852851 0.180910374735291 + 29 0.028861420521979 -0.040452663902551 0.059781895427676 + 29 0.102059500391084 0.008966257922069 -0.092774535124871 + 29 -0.040280837330936 0.014840012155863 0.120266200616359 + 29 0.014823859984272 0.250741378020562 -0.171036905741828 + 29 -0.152924060712908 -0.245647056302946 0.226596840480755 + 29 0.194095000682126 0.176625110813025 -0.155018448951015 + 29 0.231750348789522 -0.018723549449559 -0.118012817619700 + 29 0.234452360290650 0.129752249434565 0.090321328155681 + 29 0.076491065496539 0.044627106067585 0.203498486508193 + 29 -0.198250792113458 0.078739314266067 -0.026247059869692 + 29 0.132070489531236 0.018862222329266 0.207806878697904 + 29 0.154240361311503 -0.076954541906564 -0.050986951154560 + 29 -0.213591192807948 0.209309690343129 -0.197945106305011 + 29 -0.241165719779479 -0.206102649856189 0.113319242734668 + 29 0.112043692615885 0.070112384044321 -0.060509072176295 + 29 -0.185786946074897 0.034027162346484 -0.147539252283285 + 29 -0.085612749521970 0.042633039100953 0.200839462586965 + 29 0.065055212338158 0.073556966596014 -0.150081324684953 + 29 -0.136443231175248 0.042776502386191 -0.053697120255505 + 29 0.011591859163824 0.069772746491690 -0.040075780568041 + 29 0.061219728924794 -0.116474183356905 -0.002035658988139 + 29 -0.224192831195666 -0.221414696949097 -0.068102671836319 + 29 -0.109328578438651 0.095992653839976 0.196244955613862 + 29 0.071064603611428 -0.224786131601792 0.127432153861490 + 29 0.155289190579789 -0.085211822697883 0.024875197720805 + 29 -0.199832469297456 -0.104514059015422 -0.244698309576370 + 29 -0.115690249824978 0.059133655440316 -0.116839937187768 + 29 -0.249521754345626 0.069955406226042 0.219758992974511 + 29 0.107017648171443 0.015860440823204 0.054807825264763 + 29 0.195359944468005 0.183142050756223 0.024720779881576 + 29 -0.152250831217826 0.082912845765344 -0.246121687856112 + 29 0.159431049101168 -0.026083441410808 -0.172384120002932 + 29 0.085715901585713 -0.043753234433898 0.094755692362174 + 29 -0.009698025525614 0.163808797259020 0.025527298712928 + 29 -0.221564726659043 0.179584233096374 0.053992175932814 + 29 0.265285101441752 -0.163872520301885 -0.066413597325051 + 29 0.239484466092371 -0.190831643763864 0.017510208835310 + 29 -0.069442132536839 0.098766939427441 0.066747312929341 + 29 0.096299143463661 0.257440415412098 0.228555169483259 + Velocity (bohr/fs) + 29 -0.003495274337293 -0.001902198666585 0.006543515744996 + 29 -0.003005618896720 0.009397450120127 -0.006014252194869 + 29 -0.009155557810560 -0.005103006243250 0.001018396548388 + 29 0.007294331530185 -0.006596178651325 0.007339002876950 + 29 -0.007762075153252 0.002980078171796 -0.010795570495907 + 29 -0.006311493165147 -0.005596150347644 -0.003761750817018 + 29 0.007358745061032 -0.004117200180992 -0.008178566127558 + 29 0.005061044619721 0.002544503523537 -0.008707378069230 + 29 -0.003534125320806 -0.006472957846058 0.001415333692250 + 29 -0.010018305411398 -0.008804792844136 0.008953776857757 + 29 0.009796202940029 0.000692910590625 0.009376615345536 + 29 0.005139010864742 0.007727912111038 0.002924811724066 + 29 0.001766995848500 0.002163809105013 0.008771198654569 + 29 -0.004442406476040 -0.004563567846100 0.006433637906236 + 29 0.008977833956467 0.001584857123087 -0.005092449880066 + 29 -0.008659411369711 -0.010021450280750 0.000009305552854 + 29 -0.001558437712225 0.008903338735870 -0.004884705321965 + 29 -0.005499218687031 -0.006844896324501 -0.003484334301963 + 29 0.004102755228807 -0.001475020169319 0.008528714015232 + 29 -0.005633101230008 -0.001609337605902 0.004888664150875 + 29 -0.004140055396566 -0.003147763658931 0.004894195172288 + 29 0.009910043743859 0.002123859869870 -0.002953224848841 + 29 -0.010404317914871 -0.003642070801352 0.007354473964436 + 29 -0.002659008795252 0.005046671689655 -0.007795593145291 + 29 0.004429437520826 0.009826382531274 0.003819349182014 + 29 0.008273877104728 -0.007278820284769 -0.010764879936012 + 29 0.007573477135120 -0.009598617752804 -0.007332531352306 + 29 -0.008716433191613 0.004772304365548 0.005902788315337 + 29 0.002948876966010 -0.000522371445709 0.001253568464650 + 29 0.009785481622086 0.005428958947840 -0.004158441987291 + 29 0.007785396120188 -0.005699562170877 -0.008398659790038 + 29 0.002363442298035 -0.008752056007837 0.003623516602921 + 29 -0.007659386913514 -0.010831982982991 0.009210931259458 + 29 0.001611878079860 -0.004223086919026 0.005825049085630 + 29 0.005090650330458 -0.001165530847386 -0.009461630843977 + 29 -0.001586973884775 0.001675317793457 0.005820184216837 + 29 0.004577038464061 0.008593809312103 -0.005317326976108 + 29 -0.006833783620691 -0.010501564681641 0.007796299899461 + 29 0.006285316226583 0.006710903267060 0.000930439547888 + 29 0.007284630278778 -0.002477628899943 0.006019716516623 + 29 0.008471264242895 0.006888984362898 0.008933616787554 + 29 0.004627588748442 0.000299730880085 0.009898904607935 + 29 -0.006549765217482 0.002349494896643 0.003952089742842 + 29 0.003328520185402 0.004030787394671 0.009772366614789 + 29 0.006476527595343 -0.006850765842542 0.005254581636906 + 29 -0.005847541564082 0.006865834930713 -0.005320954651857 + 29 -0.008369988976777 -0.007435037419255 0.007698963156069 + 29 0.008426492370533 0.001866816809507 0.001919779519660 + 29 -0.007478996615378 0.001950165343524 -0.008881398833048 + 29 -0.000818519709635 -0.002152296835541 0.006489579814069 + 29 -0.003502171828346 0.004820090249687 -0.008848670075760 + 29 -0.009370779706796 0.000642441168804 -0.003014778910971 + 29 0.004561743299840 0.004888968876021 -0.003582300987251 + 29 -0.001645154180797 -0.000445128116284 0.000668866521414 + 29 -0.010416147953758 -0.008944529642471 -0.003821800485948 + 29 0.000631051740171 0.008252694490506 0.007813070080528 + 29 0.006948510028725 -0.007264870468090 0.002438749598987 + 29 0.009339883884209 -0.002508789012286 0.004689529262579 + 29 -0.010456719330652 -0.006615972818025 -0.006139780272201 + 29 -0.006338538673448 0.004605055177980 -0.006553587249504 + 29 -0.008768907539090 0.006419357581019 0.009789504509416 + 29 0.004583914252770 -0.000915958761950 -0.003650130345479 + 29 0.006590833524736 0.008197056962932 0.002448704716180 + 29 -0.003684002271825 0.006200345354548 -0.009366197593594 + 29 0.007948630086257 -0.001052514756880 -0.007447076494759 + 29 0.002038910499364 0.001729299511466 0.007317903520004 + 29 -0.002062010107105 0.007972811087384 -0.001575946197387 + 29 -0.007740844128024 0.007467859414548 0.005381057383016 + 29 0.009450690772075 -0.006497009094182 -0.002715984438258 + 29 0.008103228829418 -0.009698966178032 -0.000730350672047 + 29 -0.002662969535949 0.005145130832712 0.005820344105068 + 29 0.001725784686826 0.007468373917783 0.007922613921739 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459328E+06 + 29 0.1661294864E+03 -0.1677796889E+04 0.1899668959E+02 + 29 0.1661586593E+03 -0.1678669494E+04 0.1900047663E+02 + 29 0.1661590783E+03 -0.1678383782E+04 0.1900013625E+02 + 29 0.1661749038E+03 -0.1678922762E+04 0.1900321831E+02 + 29 0.1661923503E+03 -0.1679372469E+04 0.1900507366E+02 + 29 0.1661572506E+03 -0.1678000256E+04 0.1899827957E+02 + 29 0.1661574733E+03 -0.1678801021E+04 0.1900212836E+02 + 29 0.1661480974E+03 -0.1678451333E+04 0.1899930682E+02 + 29 0.1661336927E+03 -0.1677635448E+04 0.1899460519E+02 + 29 0.1661794812E+03 -0.1680418626E+04 0.1900699487E+02 + 29 0.1661861602E+03 -0.1679258301E+04 0.1900439359E+02 + 29 0.1661457128E+03 -0.1678219284E+04 0.1899857767E+02 + 29 0.1661531186E+03 -0.1678054261E+04 0.1899891284E+02 + 29 0.1661521275E+03 -0.1677966841E+04 0.1899842368E+02 + 29 0.1661524715E+03 -0.1678303202E+04 0.1899853091E+02 + 29 0.1661936760E+03 -0.1679217368E+04 0.1900491853E+02 + 29 0.1661610670E+03 -0.1678315023E+04 0.1899975294E+02 + 29 0.1661315142E+03 -0.1678141435E+04 0.1899840143E+02 + 29 0.1661433216E+03 -0.1678187610E+04 0.1899816733E+02 + 29 0.1661574835E+03 -0.1677713673E+04 0.1899743506E+02 + 29 0.1661468533E+03 -0.1677621187E+04 0.1899690373E+02 + 29 0.1661587895E+03 -0.1678466736E+04 0.1899963757E+02 + 29 0.1661510360E+03 -0.1679293154E+04 0.1900224523E+02 + 29 0.1661481662E+03 -0.1678147857E+04 0.1899909053E+02 + 29 0.1661409476E+03 -0.1678718011E+04 0.1899862588E+02 + 29 0.1661924588E+03 -0.1679991652E+04 0.1900670463E+02 + 29 0.1661933966E+03 -0.1679530353E+04 0.1900577451E+02 + 29 0.1661455305E+03 -0.1678700056E+04 0.1899867785E+02 + 29 0.1661296768E+03 -0.1677006712E+04 0.1899385983E+02 + 29 0.1661461825E+03 -0.1678873398E+04 0.1900073721E+02 + 29 0.1661792650E+03 -0.1679000408E+04 0.1900267958E+02 + 29 0.1661325207E+03 -0.1678226224E+04 0.1899733108E+02 + 29 0.1661908747E+03 -0.1680369316E+04 0.1900868626E+02 + 29 0.1661314871E+03 -0.1677587888E+04 0.1899578243E+02 + 29 0.1661492044E+03 -0.1678385308E+04 0.1899854123E+02 + 29 0.1661362562E+03 -0.1677416473E+04 0.1899399115E+02 + 29 0.1661652258E+03 -0.1678519521E+04 0.1899947518E+02 + 29 0.1662115136E+03 -0.1679745152E+04 0.1900691176E+02 + 29 0.1661435139E+03 -0.1677946533E+04 0.1899632308E+02 + 29 0.1661358823E+03 -0.1678088666E+04 0.1899666875E+02 + 29 0.1661737116E+03 -0.1679570534E+04 0.1900533632E+02 + 29 0.1661630937E+03 -0.1678429534E+04 0.1899936111E+02 + 29 0.1661399349E+03 -0.1677754095E+04 0.1899587184E+02 + 29 0.1661704957E+03 -0.1678499049E+04 0.1900106761E+02 + 29 0.1661592402E+03 -0.1678457961E+04 0.1899972214E+02 + 29 0.1661581529E+03 -0.1678347512E+04 0.1899958169E+02 + 29 0.1661654966E+03 -0.1679362992E+04 0.1900368748E+02 + 29 0.1661376844E+03 -0.1677971259E+04 0.1899661896E+02 + 29 0.1661776761E+03 -0.1678616030E+04 0.1900091519E+02 + 29 0.1661366061E+03 -0.1677575178E+04 0.1899524993E+02 + 29 0.1661665569E+03 -0.1678440343E+04 0.1899993984E+02 + 29 0.1661583700E+03 -0.1678112627E+04 0.1899848594E+02 + 29 0.1661326009E+03 -0.1677643630E+04 0.1899554072E+02 + 29 0.1661056538E+03 -0.1677059403E+04 0.1899201512E+02 + 29 0.1661746832E+03 -0.1679671161E+04 0.1900645326E+02 + 29 0.1661629018E+03 -0.1678580057E+04 0.1900068803E+02 + 29 0.1661627685E+03 -0.1678244081E+04 0.1899946241E+02 + 29 0.1661510697E+03 -0.1678483318E+04 0.1900020662E+02 + 29 0.1661710241E+03 -0.1679546379E+04 0.1900502680E+02 + 29 0.1661393900E+03 -0.1678329286E+04 0.1899934954E+02 + 29 0.1661873645E+03 -0.1679771870E+04 0.1900620431E+02 + 29 0.1661312394E+03 -0.1677420122E+04 0.1899469315E+02 + 29 0.1661630132E+03 -0.1678454168E+04 0.1900114450E+02 + 29 0.1661667089E+03 -0.1678783806E+04 0.1900082294E+02 + 29 0.1661534446E+03 -0.1678562756E+04 0.1900060056E+02 + 29 0.1661548277E+03 -0.1677728794E+04 0.1899723636E+02 + 29 0.1661514611E+03 -0.1677839551E+04 0.1899904270E+02 + 29 0.1661653814E+03 -0.1678850810E+04 0.1900165645E+02 + 29 0.1661437000E+03 -0.1678862434E+04 0.1900036472E+02 + 29 0.1661782740E+03 -0.1679034590E+04 0.1900404703E+02 + 29 0.1661537472E+03 -0.1677834669E+04 0.1899707076E+02 + 29 0.1661496481E+03 -0.1678542606E+04 0.1899943054E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5000000000E+01, Etot,Ep,Ek (eV) = -0.3576753608E+06 -0.3576825372E+06 0.7176462376E+01, SCF = 4 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5000000000E+01 0.77111E+03 0.50000E+03 0.90249E+03 0.10000E+03 0.45125E+04 + TOTAL MOMENTUM + 0.90124E+00 -0.84950E+00 0.37726E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4965577222E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731500E+03 -0.825989E-01 -0.418856E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.826115E-01 0.731003E+03 -0.416698E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.418867E+00 -0.416678E+00 0.731363E+03 + Pressure Internal(Hartree/bohr^3) + -0.4660305940E-02 0.5262689504E-06 0.2668519965E-05 + 0.5262689504E-06 -0.4657145768E-02 0.2654672650E-05 + 0.2668519965E-05 0.2654672650E-05 -0.4659437841E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999110913634607 0.999515657985607 0.002503482205678 1 1 1 + 29 0.165910841478697 0.169054025863908 0.997713551659583 1 1 1 + 29 0.164341226448410 0.998710221660189 0.250396729459693 1 1 1 + 29 0.001850377585532 0.164985120070726 0.252792117125401 1 1 1 + 29 0.998038195380387 0.000760723297933 0.495889791304999 1 1 1 + 29 0.165060082024107 0.165248543385162 0.498562718168365 1 1 1 + 29 0.168535411694552 0.998958035984607 0.746886528785336 1 1 1 + 29 0.001287215414294 0.167320012603351 0.746687231712134 1 1 1 + 29 0.999101167656715 0.331699782014583 0.000526222018846 1 1 1 + 29 0.164126464484184 0.497767571870322 0.003404342382375 1 1 1 + 29 0.169159360850081 0.333508764411090 0.253554188948229 1 1 1 + 29 0.001305469426268 0.501961686938447 0.251107547904954 1 1 1 + 29 0.000450642501898 0.333884384569923 0.503350183400787 1 1 1 + 29 0.165539064396314 0.498838335115428 0.502434141963280 1 1 1 + 29 0.168935490635720 0.333736471143536 0.748065069706961 1 1 1 + 29 0.997803643173069 0.497456961204640 0.749993739202238 1 1 1 + 29 0.999606896875427 0.668923317009020 0.998138460447996 1 1 1 + 29 0.165267974392266 0.831594454819825 0.998671245118167 1 1 1 + 29 0.167705248729364 0.666289577029575 0.253237416984356 1 1 1 + 29 0.998568432270072 0.832930719655482 0.251853797330998 1 1 1 + 29 0.998946924994373 0.665869929931595 0.501854014427452 1 1 1 + 29 0.169178904267361 0.833877597797118 0.498869999510003 1 1 1 + 29 0.164025054054540 0.665748503525002 0.752794326068109 1 1 1 + 29 0.999324373436882 0.834604573070997 0.747042609216361 1 1 1 + 29 0.334459805186437 0.002494088383115 0.001445532413261 1 1 1 + 29 0.502102641343402 0.164819436413818 0.995907712747100 1 1 1 + 29 0.501924450884806 0.997554789145891 0.247209050934225 1 1 1 + 29 0.331118012932965 0.167884748918337 0.252238428469687 1 1 1 + 29 0.334075351673832 0.999858253351994 0.500484586011042 1 1 1 + 29 0.502483779270749 0.168042135006684 0.498418529329814 1 1 1 + 29 0.501971586407849 0.998554483088809 0.746815780792429 1 1 1 + 29 0.333926327153732 0.164444249365608 0.751391456381927 1 1 1 + 29 0.331386684679113 0.330588901963593 0.003505019487266 1 1 1 + 29 0.500408718001595 0.498931819635348 0.002210995334554 1 1 1 + 29 0.501291637049364 0.333040233173285 0.246409529593261 1 1 1 + 29 0.332930240669086 0.500424012169851 0.252215439532677 1 1 1 + 29 0.334489192025187 0.335519727495026 0.497969361396163 1 1 1 + 29 0.498264749430657 0.497333050393048 0.502974621431941 1 1 1 + 29 0.501599733440666 0.335039259371348 0.750335532101583 1 1 1 + 29 0.335187944225963 0.499373454490301 0.752265009726985 1 1 1 + 29 0.335487743604150 0.668414150244648 0.003390641542565 1 1 1 + 29 0.501172857274975 0.833412074038716 0.003767801781542 1 1 1 + 29 0.498333173401053 0.667264823984127 0.251492830332792 1 1 1 + 29 0.334182493596162 0.834351692325342 0.253720432983555 1 1 1 + 29 0.334978503749581 0.664932745460774 0.501982791904898 1 1 1 + 29 0.498509054181111 0.835080932170030 0.497964909220759 1 1 1 + 29 0.497870659091628 0.664775805970326 0.752926241823426 1 1 1 + 29 0.335467341140871 0.833809619927977 0.750719909967195 1 1 1 + 29 0.664766508831675 0.000494379424921 0.996623069834610 1 1 1 + 29 0.833120957650291 0.166126676426549 0.002477578877286 1 1 1 + 29 0.832454636007728 0.001221450709411 0.246635170225864 1 1 1 + 29 0.664292781835953 0.166831591703719 0.248853442739095 1 1 1 + 29 0.667818186976064 0.001238622234719 0.498639818166150 1 1 1 + 29 0.832922974694840 0.166545843578036 0.500253073850659 1 1 1 + 29 0.830689635938322 0.997727462568478 0.748546288286646 1 1 1 + 29 0.666818197754666 0.168755548357155 0.752977432480272 1 1 1 + 29 0.668424587925493 0.331484625573776 0.000936787356441 1 1 1 + 29 0.835701221372397 0.499361004058035 0.001777828313066 1 1 1 + 29 0.830680994125455 0.331656842764698 0.247650129484728 1 1 1 + 29 0.665059162803292 0.501166283100156 0.247507036321073 1 1 1 + 29 0.664436618508042 0.334957983088082 0.503728409947201 1 1 1 + 29 0.834497826443507 0.499770035169231 0.498624445525099 1 1 1 + 29 0.835010224794818 0.335414401305620 0.750929193697307 1 1 1 + 29 0.665726181229117 0.501570519751266 0.746428916876164 1 1 1 + 29 0.668683414764164 0.666398915679811 0.997162976133035 1 1 1 + 29 0.833854220253211 0.833766487584081 0.002779519211182 1 1 1 + 29 0.832812584252655 0.668689567374283 0.249406306965551 1 1 1 + 29 0.664697970486967 0.835230125510735 0.252042456461282 1 1 1 + 29 0.669070368423858 0.665015419246884 0.498964381642540 1 1 1 + 29 0.835395127782291 0.830872644140404 0.499725719659316 1 1 1 + 29 0.832656653112223 0.667971788753000 0.752209739296390 1 1 1 + 29 0.667109054205753 0.835236031098296 0.753023094461728 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000889086365393 -0.000484342014393 0.002503482205678 1 1 1 + 29 0.165910841478697 0.169054025863908 -0.002286448340417 1 1 1 + 29 0.164341226448409 -0.001289778339811 0.250396729459693 1 1 1 + 29 0.001850377585532 0.164985120070726 0.252792117125401 1 1 1 + 29 -0.001961804619613 0.000760723297932 0.495889791304999 1 1 1 + 29 0.165060082024107 0.165248543385162 0.498562718168365 1 1 1 + 29 0.168535411694552 -0.001041964015393 0.746886528785336 1 1 1 + 29 0.001287215414294 0.167320012603351 0.746687231712134 1 1 1 + 29 -0.000898832343286 0.331699782014583 0.000526222018846 1 1 1 + 29 0.164126464484184 0.497767571870322 0.003404342382375 1 1 1 + 29 0.169159360850081 0.333508764411090 0.253554188948229 1 1 1 + 29 0.001305469426268 0.501961686938447 0.251107547904954 1 1 1 + 29 0.000450642501898 0.333884384569923 0.503350183400787 1 1 1 + 29 0.165539064396314 0.498838335115428 0.502434141963280 1 1 1 + 29 0.168935490635720 0.333736471143536 0.748065069706961 1 1 1 + 29 -0.002196356826931 0.497456961204640 0.749993739202238 1 1 1 + 29 -0.000393103124573 0.668923317009020 -0.001861539552004 1 1 1 + 29 0.165267974392266 0.831594454819825 -0.001328754881833 1 1 1 + 29 0.167705248729364 0.666289577029575 0.253237416984356 1 1 1 + 29 -0.001431567729927 0.832930719655482 0.251853797330998 1 1 1 + 29 -0.001053075005627 0.665869929931594 0.501854014427452 1 1 1 + 29 0.169178904267361 0.833877597797118 0.498869999510003 1 1 1 + 29 0.164025054054540 0.665748503525003 0.752794326068109 1 1 1 + 29 -0.000675626563118 0.834604573070997 0.747042609216361 1 1 1 + 29 0.334459805186437 0.002494088383115 0.001445532413261 1 1 1 + 29 0.502102641343402 0.164819436413818 -0.004092287252900 1 1 1 + 29 0.501924450884806 -0.002445210854109 0.247209050934225 1 1 1 + 29 0.331118012932965 0.167884748918337 0.252238428469687 1 1 1 + 29 0.334075351673832 -0.000141746648006 0.500484586011042 1 1 1 + 29 0.502483779270749 0.168042135006684 0.498418529329814 1 1 1 + 29 0.501971586407849 -0.001445516911191 0.746815780792429 1 1 1 + 29 0.333926327153733 0.164444249365608 0.751391456381927 1 1 1 + 29 0.331386684679113 0.330588901963593 0.003505019487266 1 1 1 + 29 0.500408718001595 0.498931819635347 0.002210995334554 1 1 1 + 29 0.501291637049364 0.333040233173285 0.246409529593261 1 1 1 + 29 0.332930240669086 0.500424012169851 0.252215439532677 1 1 1 + 29 0.334489192025188 0.335519727495026 0.497969361396163 1 1 1 + 29 0.498264749430657 0.497333050393048 0.502974621431941 1 1 1 + 29 0.501599733440666 0.335039259371348 0.750335532101584 1 1 1 + 29 0.335187944225963 0.499373454490301 0.752265009726985 1 1 1 + 29 0.335487743604150 0.668414150244648 0.003390641542565 1 1 1 + 29 0.501172857274976 0.833412074038716 0.003767801781542 1 1 1 + 29 0.498333173401053 0.667264823984127 0.251492830332792 1 1 1 + 29 0.334182493596162 0.834351692325342 0.253720432983554 1 1 1 + 29 0.334978503749581 0.664932745460774 0.501982791904897 1 1 1 + 29 0.498509054181112 0.835080932170029 0.497964909220759 1 1 1 + 29 0.497870659091628 0.664775805970326 0.752926241823426 1 1 1 + 29 0.335467341140871 0.833809619927977 0.750719909967195 1 1 1 + 29 0.664766508831675 0.000494379424921 -0.003376930165390 1 1 1 + 29 0.833120957650291 0.166126676426548 0.002477578877286 1 1 1 + 29 0.832454636007728 0.001221450709411 0.246635170225864 1 1 1 + 29 0.664292781835953 0.166831591703719 0.248853442739095 1 1 1 + 29 0.667818186976064 0.001238622234719 0.498639818166150 1 1 1 + 29 0.832922974694840 0.166545843578036 0.500253073850659 1 1 1 + 29 0.830689635938323 -0.002272537431522 0.748546288286647 1 1 1 + 29 0.666818197754666 0.168755548357154 0.752977432480273 1 1 1 + 29 0.668424587925493 0.331484625573776 0.000936787356441 1 1 1 + 29 0.835701221372397 0.499361004058035 0.001777828313066 1 1 1 + 29 0.830680994125455 0.331656842764698 0.247650129484728 1 1 1 + 29 0.665059162803292 0.501166283100156 0.247507036321073 1 1 1 + 29 0.664436618508043 0.334957983088082 0.503728409947201 1 1 1 + 29 0.834497826443507 0.499770035169231 0.498624445525099 1 1 1 + 29 0.835010224794818 0.335414401305620 0.750929193697307 1 1 1 + 29 0.665726181229117 0.501570519751266 0.746428916876164 1 1 1 + 29 0.668683414764164 0.666398915679811 -0.002837023866965 1 1 1 + 29 0.833854220253211 0.833766487584082 0.002779519211182 1 1 1 + 29 0.832812584252655 0.668689567374283 0.249406306965551 1 1 1 + 29 0.664697970486966 0.835230125510735 0.252042456461282 1 1 1 + 29 0.669070368423858 0.665015419246884 0.498964381642540 1 1 1 + 29 0.835395127782290 0.830872644140403 0.499725719659316 1 1 1 + 29 0.832656653112222 0.667971788753000 0.752209739296390 1 1 1 + 29 0.667109054205752 0.835236031098295 0.753023094461728 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.123582349723644 -0.071142076007366 0.302761931962660 + 29 0.051613673769248 0.290997011405580 -0.114594084326610 + 29 -0.268314429339874 -0.032386476785700 0.129248095305258 + 29 0.176901306572928 -0.297832131275933 0.178396979668501 + 29 -0.055920187106626 0.151682634031286 -0.285200910967464 + 29 -0.239526114193579 -0.098203965104512 -0.160375653806082 + 29 0.207545826978109 -0.053039843901392 -0.211845432741741 + 29 0.172872567425143 0.191041158457432 -0.202128062660353 + 29 -0.114324938563037 -0.010078712299217 -0.104006633179272 + 29 -0.206014309414604 -0.182406549925390 0.179693312896410 + 29 0.372968241882870 0.005500517808238 0.062499526052625 + 29 0.151407856458770 0.193449352668036 0.002254708011569 + 29 0.080391849503371 0.086193751053611 0.347455500546071 + 29 -0.111205610558900 -0.180477974031719 -0.003676335829288 + 29 0.067745690546575 0.056653468066839 -0.086594396002536 + 29 -0.203151174731327 -0.257963081955355 -0.108204213857120 + 29 0.008683041150393 0.182785482773407 -0.152484162190878 + 29 -0.182202990967351 -0.208506166216451 -0.113323169679267 + 29 0.062402821313377 -0.084383034841024 0.108950595299205 + 29 -0.182491230717793 0.058697494023306 0.049062042618913 + 29 -0.147372258452471 -0.035625208330619 0.023495006328642 + 29 0.209979077247216 0.141223826945898 -0.141425068478800 + 29 -0.276495191143314 0.014473465413151 0.133500780542424 + 29 -0.086419315451946 -0.035867379728787 -0.088859906174092 + 29 0.153241362029586 0.254248749282166 0.000634379080314 + 29 0.259247398794773 -0.189020048729466 -0.203533981650197 + 29 0.235231474358261 -0.403043139123668 -0.190607036707510 + 29 -0.269553226520038 0.245986220939131 0.038090640840301 + 29 -0.031936646453166 -0.171737091344194 0.111654390678251 + 29 0.258502429273407 0.106472608801697 -0.092669864197833 + 29 0.132962882132174 -0.129976667687236 -0.063626742342575 + 29 -0.051033342999409 -0.236488861645278 0.228054660539279 + 29 -0.251869754129708 -0.213538322399229 0.223998676330201 + 29 0.035961023931726 -0.051613112260430 0.074102338559158 + 29 0.126273895055618 0.009075284828824 -0.117253816501690 + 29 -0.050904218009979 0.016422171727344 0.149161413083807 + 29 0.017168439722416 0.306252222535986 -0.210363984062707 + 29 -0.187466877620062 -0.304301640562151 0.281015062309569 + 29 0.237235182582905 0.218054478234457 -0.192928608413927 + 29 0.284617174237380 -0.021138640995561 -0.143474420655524 + 29 0.284744540251589 0.157496809462210 0.109243149083374 + 29 0.094374460182535 0.056033450403369 0.252539937920643 + 29 -0.242952938231195 0.097982696007310 -0.033907435031677 + 29 0.161773536764708 0.023088277932781 0.257334404048561 + 29 0.188539784765736 -0.095500797119198 -0.060826672095837 + 29 -0.259243053071927 0.253384555772140 -0.241478299492691 + 29 -0.293806449983945 -0.250002328853419 0.135174561790899 + 29 0.135351241145648 0.083640650002387 -0.073698340070019 + 29 -0.231472152389498 0.042202628749352 -0.183293814203215 + 29 -0.105592553550304 0.053266634647404 0.246762867977450 + 29 0.079277060997700 0.090330091495974 -0.186129467917386 + 29 -0.169175516964529 0.055947403669253 -0.065112959081392 + 29 0.017115331475338 0.084321925865453 -0.047616869945909 + 29 0.072986116113787 -0.142163080792850 -0.003095328786396 + 29 -0.278829257252943 -0.272144300079379 -0.083463877620905 + 29 -0.136397452946482 0.120260122417265 0.246254010395467 + 29 0.090863358839572 -0.279204441720701 0.156682889042949 + 29 0.188498918293395 -0.105747825770545 0.026861807103573 + 29 -0.245827760160456 -0.130073658564889 -0.301756636460191 + 29 -0.142976644588948 0.072132102725135 -0.143452136762763 + 29 -0.310483094805382 0.086426080115817 0.272147608507127 + 29 0.129905933948818 0.020504552614295 0.067778966328262 + 29 0.243333140848351 0.227961278026489 0.030970689389491 + 29 -0.186596213598633 0.099302309600944 -0.302958165041126 + 29 0.197548922268254 -0.029801499700890 -0.210222905316629 + 29 0.104572608415406 -0.054383191705672 0.117826884092792 + 29 -0.013121589630671 0.204923636307535 0.032348873362694 + 29 -0.277314219365447 0.223415140937885 0.065579289683410 + 29 0.321900787385618 -0.198233244026681 -0.076323303554376 + 29 0.294720880532134 -0.236070346448828 0.019598934108641 + 29 -0.087736420926899 0.121966261364774 0.083449816308518 + 29 0.116811339737440 0.317711066504017 0.278883298250901 + Velocity (bohr/fs) + 29 -0.003316607451025 -0.001803830347716 0.006190732081708 + 29 -0.002891998575165 0.008928384231702 -0.005731970299223 + 29 -0.008702234952160 -0.004879792185425 0.000942551186399 + 29 0.006942722839532 -0.006242975129331 0.006985388727161 + 29 -0.007421073588836 0.002816189548195 -0.010268968862849 + 29 -0.005984822229520 -0.005335400825009 -0.003562849429634 + 29 0.006996254083850 -0.003930455594928 -0.007780580371200 + 29 0.004803909764935 0.002388559503682 -0.008289654987411 + 29 -0.003355909913212 -0.006198162093617 0.001382447884291 + 29 -0.009544076917322 -0.008387561455725 0.008531327892012 + 29 0.009289675125585 0.000662200949018 0.008966169207957 + 29 0.004884184521109 0.007352997172985 0.002800921606954 + 29 0.001671962243804 0.002050858807409 0.008313574187115 + 29 -0.004227084728706 -0.004325802982110 0.006164091894059 + 29 0.008583092010574 0.001503802064218 -0.004856153765744 + 29 -0.008243684794777 -0.009534580195891 0.000036586368810 + 29 -0.001494582720270 0.008482577896383 -0.004640628294953 + 29 -0.005220975262683 -0.006503950268575 -0.003308824213676 + 29 0.003914303910671 -0.001391487887032 0.008142073555944 + 29 -0.005349852072292 -0.001556618391911 0.004670766863723 + 29 -0.003928385744138 -0.003005930689872 0.004682381774325 + 29 0.009439913036197 0.001998456690447 -0.002793012881301 + 29 -0.009895840589800 -0.003492290305518 0.007011450521517 + 29 -0.002525241251122 0.004843443850853 -0.007445276344970 + 29 0.004203931881324 0.009348104896038 0.003658441354516 + 29 0.007859794298355 -0.006924854800268 -0.010259995555920 + 29 0.007194953438514 -0.009092358739054 -0.006975945117602 + 29 -0.008280770394799 0.004509088960683 0.005644174177451 + 29 0.002832988787341 -0.000456762141358 0.001172265596300 + 29 0.009308083747243 0.005173779042197 -0.003960180450094 + 29 0.007424289116560 -0.005426911439006 -0.008029198986353 + 29 0.002277188049844 -0.008323343409138 0.003412825057219 + 29 -0.007273525461452 -0.010322697009171 0.008766625116847 + 29 0.001534973796939 -0.004032521495273 0.005561227298334 + 29 0.004844454408144 -0.001119039156533 -0.009034149857523 + 29 -0.001507414609052 0.001600458473385 0.005537530476594 + 29 0.004380021931027 0.008154101352249 -0.005040098603234 + 29 -0.006498528445143 -0.009982600505994 0.007397072949470 + 29 0.005960359066409 0.006373192143681 0.000940170519921 + 29 0.006905695920923 -0.002367814239806 0.005803234970601 + 29 0.008042019290582 0.006558870873284 0.008529815196279 + 29 0.004408941677616 0.000272985926598 0.009418479400820 + 29 -0.006212297871983 0.002225848446617 0.003794302028445 + 29 0.003147243763007 0.003855349150306 0.009295985493668 + 29 0.006155964074344 -0.006538382300884 0.005049262728047 + 29 -0.005535169361063 0.006512054522932 -0.005035424633569 + 29 -0.007942788371639 -0.007058240165851 0.007340222678705 + 29 0.008037304266027 0.001766699090984 0.001857877053564 + 29 -0.007105806077498 0.001857429609671 -0.008461357474092 + 29 -0.000757236328107 -0.002075233841143 0.006153745378247 + 29 -0.003375131416397 0.004594326115965 -0.008429250099532 + 29 -0.008933694849474 0.000601552835995 -0.002871282236202 + 29 0.004365831506987 0.004661682815848 -0.003419303042410 + 29 -0.001594803021819 -0.000390080075205 0.000641452711350 + 29 -0.009907367324426 -0.008498978545751 -0.003639757646365 + 29 0.000639019241939 0.007875190626642 0.007422282608010 + 29 0.006633493619445 -0.006888505562739 0.002296265873293 + 29 0.008898737843256 -0.002376442570751 0.004485007971552 + 29 -0.009954288421249 -0.006304739072020 -0.005804775909054 + 29 -0.006035592766745 0.004392917579394 -0.006241367533961 + 29 -0.008321411527897 0.006127377819900 0.009308643426074 + 29 0.004357826638217 -0.000882538249988 -0.003513812299922 + 29 0.006251991339893 0.007794527308913 0.002337883524304 + 29 -0.003481452743029 0.005913949627601 -0.008895112231038 + 29 0.007564151409322 -0.001000394135596 -0.007080095368274 + 29 0.001926422751012 0.001670343138240 0.006980235104461 + 29 -0.001972071130921 0.007585664697068 -0.001517785894375 + 29 -0.007345176318958 0.007097140066520 0.005137921333784 + 29 0.008970699528213 -0.006172869848747 -0.002581695477042 + 29 0.007687356616626 -0.009231043061186 -0.000704841880354 + 29 -0.002528882254665 0.004897710724826 0.005554429134877 + 29 0.001623262641171 0.007073454780005 0.007518098201026 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459565E+06 + 29 0.1661225526E+03 -0.1677486558E+04 0.1899557542E+02 + 29 0.1661606988E+03 -0.1678744935E+04 0.1900070204E+02 + 29 0.1661612273E+03 -0.1678350184E+04 0.1900031498E+02 + 29 0.1661834857E+03 -0.1679102660E+04 0.1900439767E+02 + 29 0.1662066523E+03 -0.1679737867E+04 0.1900698499E+02 + 29 0.1661566946E+03 -0.1677800351E+04 0.1899753980E+02 + 29 0.1661615508E+03 -0.1678919414E+04 0.1900307652E+02 + 29 0.1661483753E+03 -0.1678403689E+04 0.1899924198E+02 + 29 0.1661250346E+03 -0.1677266323E+04 0.1899244139E+02 + 29 0.1661941222E+03 -0.1681170308E+04 0.1900967324E+02 + 29 0.1661975132E+03 -0.1679590620E+04 0.1900587119E+02 + 29 0.1661439140E+03 -0.1678082026E+04 0.1899804844E+02 + 29 0.1661529083E+03 -0.1677878658E+04 0.1899852352E+02 + 29 0.1661504237E+03 -0.1677769525E+04 0.1899786599E+02 + 29 0.1661509050E+03 -0.1678230162E+04 0.1899803319E+02 + 29 0.1662077375E+03 -0.1679513593E+04 0.1900657612E+02 + 29 0.1661631426E+03 -0.1678242982E+04 0.1899961780E+02 + 29 0.1661262111E+03 -0.1677969843E+04 0.1899764140E+02 + 29 0.1661402567E+03 -0.1678060126E+04 0.1899772362E+02 + 29 0.1661563576E+03 -0.1677396581E+04 0.1899645459E+02 + 29 0.1661431457E+03 -0.1677265125E+04 0.1899575603E+02 + 29 0.1661613667E+03 -0.1678447633E+04 0.1899975017E+02 + 29 0.1661549476E+03 -0.1679589113E+04 0.1900304892E+02 + 29 0.1661456307E+03 -0.1678006676E+04 0.1899867581E+02 + 29 0.1661385748E+03 -0.1678779327E+04 0.1899829099E+02 + 29 0.1662085113E+03 -0.1680595796E+04 0.1900904628E+02 + 29 0.1662090864E+03 -0.1679969810E+04 0.1900781749E+02 + 29 0.1661443524E+03 -0.1678752140E+04 0.1899814494E+02 + 29 0.1661192180E+03 -0.1676397484E+04 0.1899131029E+02 + 29 0.1661462651E+03 -0.1679003009E+04 0.1900121664E+02 + 29 0.1661876925E+03 -0.1679217305E+04 0.1900365846E+02 + 29 0.1661264347E+03 -0.1678086351E+04 0.1899637074E+02 + 29 0.1662085175E+03 -0.1681125112E+04 0.1901190368E+02 + 29 0.1661231930E+03 -0.1677208699E+04 0.1899407617E+02 + 29 0.1661467490E+03 -0.1678342603E+04 0.1899802224E+02 + 29 0.1661270479E+03 -0.1676974324E+04 0.1899170751E+02 + 29 0.1661688095E+03 -0.1678515939E+04 0.1899919184E+02 + 29 0.1662321363E+03 -0.1680253916E+04 0.1900927192E+02 + 29 0.1661380927E+03 -0.1677714905E+04 0.1899474988E+02 + 29 0.1661296082E+03 -0.1677905935E+04 0.1899516270E+02 + 29 0.1661843714E+03 -0.1679998499E+04 0.1900727607E+02 + 29 0.1661642950E+03 -0.1678405109E+04 0.1899899150E+02 + 29 0.1661342303E+03 -0.1677445173E+04 0.1899439277E+02 + 29 0.1661753489E+03 -0.1678502363E+04 0.1900134986E+02 + 29 0.1661610847E+03 -0.1678446892E+04 0.1899973728E+02 + 29 0.1661604007E+03 -0.1678291229E+04 0.1899939224E+02 + 29 0.1661727922E+03 -0.1679710181E+04 0.1900513237E+02 + 29 0.1661315647E+03 -0.1677738231E+04 0.1899537433E+02 + 29 0.1661833540E+03 -0.1678680712E+04 0.1900100295E+02 + 29 0.1661298245E+03 -0.1677178678E+04 0.1899340891E+02 + 29 0.1661707945E+03 -0.1678417294E+04 0.1900007049E+02 + 29 0.1661579291E+03 -0.1677962067E+04 0.1899774571E+02 + 29 0.1661240101E+03 -0.1677288337E+04 0.1899379763E+02 + 29 0.1660885025E+03 -0.1676426401E+04 0.1898903975E+02 + 29 0.1661869896E+03 -0.1680151864E+04 0.1900906772E+02 + 29 0.1661653474E+03 -0.1678614483E+04 0.1900085906E+02 + 29 0.1661648299E+03 -0.1678147234E+04 0.1899911236E+02 + 29 0.1661509767E+03 -0.1678476180E+04 0.1900041322E+02 + 29 0.1661822883E+03 -0.1679954007E+04 0.1900711468E+02 + 29 0.1661360969E+03 -0.1678254519E+04 0.1899924199E+02 + 29 0.1662022093E+03 -0.1680294030E+04 0.1900865961E+02 + 29 0.1661222443E+03 -0.1676969808E+04 0.1899274323E+02 + 29 0.1661665274E+03 -0.1678441234E+04 0.1900157732E+02 + 29 0.1661712681E+03 -0.1678892101E+04 0.1900117658E+02 + 29 0.1661550099E+03 -0.1678585960E+04 0.1900105442E+02 + 29 0.1661529462E+03 -0.1677417654E+04 0.1899622322E+02 + 29 0.1661500557E+03 -0.1677587395E+04 0.1899868037E+02 + 29 0.1661707403E+03 -0.1678991980E+04 0.1900233870E+02 + 29 0.1661444932E+03 -0.1678981958E+04 0.1900071995E+02 + 29 0.1661882605E+03 -0.1679270031E+04 0.1900556369E+02 + 29 0.1661516044E+03 -0.1677565538E+04 0.1899607268E+02 + 29 0.1661497542E+03 -0.1678542649E+04 0.1899915448E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6000000000E+01, Etot,Ep,Ek (eV) = -0.3576760275E+06 -0.3576824190E+06 0.6391492373E+01, SCF = 4 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6000000000E+01 0.68676E+03 0.50000E+03 0.86654E+03 0.10000E+03 0.51992E+04 + TOTAL MOMENTUM + 0.85747E+00 -0.80761E+00 0.35895E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5426392110E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731711E+03 -0.160559E+00 -0.365266E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.160599E+00 0.731361E+03 -0.375555E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.365295E+00 -0.375552E+00 0.731643E+03 + Pressure Internal(Hartree/bohr^3) + -0.4661650338E-02 0.1023030989E-05 0.2327162971E-05 + 0.1023030989E-05 -0.4659421306E-02 0.2392611248E-05 + 0.2327162971E-05 0.2392611248E-05 -0.4661217398E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998954235637009 0.999430471696817 0.002941405963952 1 1 1 + 29 0.165773108460290 0.169476098002247 0.997306342833777 1 1 1 + 29 0.163929738079543 0.998478653799294 0.250462532599599 1 1 1 + 29 0.002178926475593 0.164690654860226 0.253287964780178 1 1 1 + 29 0.997686078998846 0.000893434660621 0.495161104016178 1 1 1 + 29 0.164777471839916 0.164995793677544 0.498310541799562 1 1 1 + 29 0.168866289214849 0.998771706729052 0.746334373349048 1 1 1 + 29 0.001514197060089 0.167432136140654 0.746098702215558 1 1 1 + 29 0.998942558067390 0.331405434598046 0.000625813373191 1 1 1 + 29 0.163674552560447 0.497370430417252 0.004010326540435 1 1 1 + 29 0.169598021779191 0.333540181067821 0.254192384542528 1 1 1 + 29 0.001536414188163 0.502309608560011 0.251307093425047 1 1 1 + 29 0.000529500307460 0.333981199732465 0.503938893816452 1 1 1 + 29 0.165339051481286 0.498634117086643 0.502873379727311 1 1 1 + 29 0.169342721219213 0.333807507088121 0.747719970401628 1 1 1 + 29 0.997413480947343 0.497005863408586 0.749997480246617 1 1 1 + 29 0.999535842276372 0.669324969173910 0.997809408271806 1 1 1 + 29 0.165021246991234 0.831286968850681 0.998436675148182 1 1 1 + 29 0.167890745336662 0.666224069879919 0.253816407826457 1 1 1 + 29 0.998315585127792 0.832856368802273 0.252186081010832 1 1 1 + 29 0.998761353266990 0.665727394681010 0.502187393683352 1 1 1 + 29 0.169625840613849 0.833971539257457 0.498672476310340 1 1 1 + 29 0.163556925594745 0.665582515691905 0.753292501269895 1 1 1 + 29 0.999205026290488 0.834834891323615 0.746513055448792 1 1 1 + 29 0.334658424570080 0.002936354403821 0.001706194268473 1 1 1 + 29 0.502474176443147 0.164491820957985 0.995178808767130 1 1 1 + 29 0.502264573318199 0.997125711076771 0.246714004136859 1 1 1 + 29 0.330726553137561 0.168097215402261 0.252640183638096 1 1 1 + 29 0.334210144172391 0.999837756894466 0.500566941009900 1 1 1 + 29 0.502924114528313 0.168287149762888 0.498137332923974 1 1 1 + 29 0.502323317144145 0.998297608583247 0.746244357309605 1 1 1 + 29 0.334034852106050 0.164050536258102 0.751632233901252 1 1 1 + 29 0.331042946280066 0.330100057517611 0.004127304447356 1 1 1 + 29 0.500481379231167 0.498740632194537 0.002606462952055 1 1 1 + 29 0.501520870237644 0.332987014464404 0.245767064239314 1 1 1 + 29 0.332858992949030 0.500499920516271 0.252608431936621 1 1 1 + 29 0.334697126729699 0.335904913947804 0.497612453171604 1 1 1 + 29 0.497957373977042 0.496860995080651 0.503498726435538 1 1 1 + 29 0.501881197613649 0.335340467495959 0.750404542742053 1 1 1 + 29 0.335513981572590 0.499261129066929 0.752680001379410 1 1 1 + 29 0.335867756364687 0.668724601448889 0.003997256393052 1 1 1 + 29 0.501381626164649 0.833424649527144 0.004436232995884 1 1 1 + 29 0.498039781882031 0.667369868917040 0.251763534505083 1 1 1 + 29 0.334330859792362 0.834534663268258 0.254380086097752 1 1 1 + 29 0.335269599613397 0.664622834243651 0.502343195763986 1 1 1 + 29 0.498247940666500 0.835388489481318 0.497608660169360 1 1 1 + 29 0.497495423208103 0.664442280751812 0.753447824906122 1 1 1 + 29 0.335848173915779 0.833892955109387 0.750853058544137 1 1 1 + 29 0.664430594701296 0.000582313956214 0.996022108897244 1 1 1 + 29 0.833085726191715 0.166027728860336 0.002913454281175 1 1 1 + 29 0.832293760462296 0.001439053776532 0.246036526702878 1 1 1 + 29 0.663869606132658 0.166859774994578 0.248649542830307 1 1 1 + 29 0.668025447994774 0.001459466786964 0.498396687694291 1 1 1 + 29 0.832846710189037 0.166528307906583 0.500298810601497 1 1 1 + 29 0.830220976259849 0.997325655811443 0.748287825905671 1 1 1 + 29 0.666849504864572 0.169128786058447 0.753503698076329 1 1 1 + 29 0.668739049416342 0.331159366958484 0.001098756777058 1 1 1 + 29 0.836122601554139 0.499248860042982 0.002097109148056 1 1 1 + 29 0.830209875036678 0.331358271395175 0.247239695046930 1 1 1 + 29 0.664773466274770 0.501374446264661 0.247063834803943 1 1 1 + 29 0.664043514248890 0.335248434666385 0.504388809679636 1 1 1 + 29 0.834703919027279 0.499727970580489 0.498373371546724 1 1 1 + 29 0.835305499129627 0.335783054801083 0.751095446169929 1 1 1 + 29 0.665562113293202 0.501850743332196 0.745798304719563 1 1 1 + 29 0.669041337738967 0.666351604384564 0.996660714118323 1 1 1 + 29 0.833944996165600 0.833846210308240 0.003275634572787 1 1 1 + 29 0.832719000931373 0.669048460712558 0.249297823741523 1 1 1 + 29 0.664351006422269 0.835565684301954 0.252407852341817 1 1 1 + 29 0.669494234613881 0.664723588084034 0.498781232660425 1 1 1 + 29 0.835758224055102 0.830435811620787 0.499675293356837 1 1 1 + 29 0.832537142219258 0.668203581762927 0.752604624553987 1 1 1 + 29 0.667185344235078 0.835569805865181 0.753555845010908 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001045764362991 -0.000569528303182 0.002941405963952 1 1 1 + 29 0.165773108460291 0.169476098002247 -0.002693657166223 1 1 1 + 29 0.163929738079542 -0.001521346200706 0.250462532599599 1 1 1 + 29 0.002178926475593 0.164690654860226 0.253287964780178 1 1 1 + 29 -0.002313921001154 0.000893434660621 0.495161104016178 1 1 1 + 29 0.164777471839916 0.164995793677544 0.498310541799562 1 1 1 + 29 0.168866289214850 -0.001228293270948 0.746334373349049 1 1 1 + 29 0.001514197060089 0.167432136140654 0.746098702215558 1 1 1 + 29 -0.001057441932610 0.331405434598046 0.000625813373191 1 1 1 + 29 0.163674552560447 0.497370430417252 0.004010326540435 1 1 1 + 29 0.169598021779191 0.333540181067821 0.254192384542528 1 1 1 + 29 0.001536414188163 0.502309608560011 0.251307093425047 1 1 1 + 29 0.000529500307460 0.333981199732465 0.503938893816452 1 1 1 + 29 0.165339051481286 0.498634117086643 0.502873379727311 1 1 1 + 29 0.169342721219213 0.333807507088121 0.747719970401628 1 1 1 + 29 -0.002586519052657 0.497005863408586 0.749997480246617 1 1 1 + 29 -0.000464157723628 0.669324969173910 -0.002190591728193 1 1 1 + 29 0.165021246991234 0.831286968850681 -0.001563324851818 1 1 1 + 29 0.167890745336662 0.666224069879920 0.253816407826457 1 1 1 + 29 -0.001684414872208 0.832856368802273 0.252186081010831 1 1 1 + 29 -0.001238646733010 0.665727394681010 0.502187393683352 1 1 1 + 29 0.169625840613849 0.833971539257457 0.498672476310340 1 1 1 + 29 0.163556925594745 0.665582515691905 0.753292501269894 1 1 1 + 29 -0.000794973709513 0.834834891323615 0.746513055448792 1 1 1 + 29 0.334658424570080 0.002936354403821 0.001706194268472 1 1 1 + 29 0.502474176443148 0.164491820957985 -0.004821191232870 1 1 1 + 29 0.502264573318199 -0.002874288923229 0.246714004136858 1 1 1 + 29 0.330726553137561 0.168097215402261 0.252640183638095 1 1 1 + 29 0.334210144172390 -0.000162243105534 0.500566941009900 1 1 1 + 29 0.502924114528313 0.168287149762888 0.498137332923974 1 1 1 + 29 0.502323317144146 -0.001702391416753 0.746244357309605 1 1 1 + 29 0.334034852106050 0.164050536258102 0.751632233901252 1 1 1 + 29 0.331042946280066 0.330100057517611 0.004127304447356 1 1 1 + 29 0.500481379231166 0.498740632194537 0.002606462952055 1 1 1 + 29 0.501520870237644 0.332987014464403 0.245767064239314 1 1 1 + 29 0.332858992949030 0.500499920516271 0.252608431936621 1 1 1 + 29 0.334697126729699 0.335904913947804 0.497612453171605 1 1 1 + 29 0.497957373977042 0.496860995080651 0.503498726435537 1 1 1 + 29 0.501881197613649 0.335340467495959 0.750404542742053 1 1 1 + 29 0.335513981572590 0.499261129066929 0.752680001379410 1 1 1 + 29 0.335867756364687 0.668724601448889 0.003997256393052 1 1 1 + 29 0.501381626164650 0.833424649527143 0.004436232995884 1 1 1 + 29 0.498039781882031 0.667369868917039 0.251763534505083 1 1 1 + 29 0.334330859792362 0.834534663268258 0.254380086097752 1 1 1 + 29 0.335269599613397 0.664622834243651 0.502343195763986 1 1 1 + 29 0.498247940666500 0.835388489481318 0.497608660169360 1 1 1 + 29 0.497495423208103 0.664442280751812 0.753447824906122 1 1 1 + 29 0.335848173915779 0.833892955109387 0.750853058544137 1 1 1 + 29 0.664430594701297 0.000582313956213 -0.003977891102756 1 1 1 + 29 0.833085726191715 0.166027728860335 0.002913454281175 1 1 1 + 29 0.832293760462296 0.001439053776531 0.246036526702878 1 1 1 + 29 0.663869606132658 0.166859774994578 0.248649542830307 1 1 1 + 29 0.668025447994774 0.001459466786964 0.498396687694291 1 1 1 + 29 0.832846710189037 0.166528307906583 0.500298810601497 1 1 1 + 29 0.830220976259850 -0.002674344188557 0.748287825905672 1 1 1 + 29 0.666849504864572 0.169128786058447 0.753503698076329 1 1 1 + 29 0.668739049416342 0.331159366958485 0.001098756777058 1 1 1 + 29 0.836122601554140 0.499248860042982 0.002097109148056 1 1 1 + 29 0.830209875036678 0.331358271395175 0.247239695046931 1 1 1 + 29 0.664773466274770 0.501374446264661 0.247063834803943 1 1 1 + 29 0.664043514248890 0.335248434666385 0.504388809679636 1 1 1 + 29 0.834703919027279 0.499727970580489 0.498373371546724 1 1 1 + 29 0.835305499129627 0.335783054801083 0.751095446169929 1 1 1 + 29 0.665562113293202 0.501850743332197 0.745798304719563 1 1 1 + 29 0.669041337738967 0.666351604384564 -0.003339285881677 1 1 1 + 29 0.833944996165600 0.833846210308241 0.003275634572787 1 1 1 + 29 0.832719000931373 0.669048460712557 0.249297823741523 1 1 1 + 29 0.664351006422268 0.835565684301954 0.252407852341816 1 1 1 + 29 0.669494234613881 0.664723588084034 0.498781232660425 1 1 1 + 29 0.835758224055102 0.830435811620787 0.499675293356837 1 1 1 + 29 0.832537142219258 0.668203581762927 0.752604624553987 1 1 1 + 29 0.667185344235077 0.835569805865181 0.753555845010908 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.143839432028339 -0.082805121530488 0.351830032338684 + 29 0.058961635756968 0.338762802893846 -0.134715709817788 + 29 -0.313774434548564 -0.036755337862056 0.150507849946158 + 29 0.206578393511452 -0.349068814003524 0.211569402102130 + 29 -0.060809012293620 0.178851171517954 -0.332581963900018 + 29 -0.277285288858363 -0.112686093663087 -0.187069672347355 + 29 0.243225869181011 -0.061529388424374 -0.247352679589151 + 29 0.198680209365683 0.223557834198735 -0.236305269126849 + 29 -0.134219871005905 -0.015151391369701 -0.122586838208751 + 29 -0.236338001845650 -0.206876973477769 0.209235890975650 + 29 0.436299899730960 0.005414877232627 0.075985312296060 + 29 0.173030760219117 0.224027944795927 0.004975090349264 + 29 0.090423949466145 0.100429969585984 0.405008892108522 + 29 -0.129842229466149 -0.212207536783451 -0.005711191015243 + 29 0.078567942796601 0.065497549119743 -0.104657089876080 + 29 -0.242202995761200 -0.303295809864910 -0.129244858321707 + 29 0.009030601586315 0.219112774340981 -0.176292016865531 + 29 -0.210956807706194 -0.242213309194270 -0.130715445158369 + 29 0.070614435779414 -0.097521183691038 0.128921692217844 + 29 -0.214733717254032 0.066169628819180 0.056537764666255 + 29 -0.173378772245500 -0.039681976082288 0.024505050640637 + 29 0.246854678380384 0.164424603154269 -0.167334716973099 + 29 -0.319125377247409 0.023670852163672 0.153145736266146 + 29 -0.102881276574226 -0.044525026663907 -0.103559052751688 + 29 0.174400016149387 0.291045365215048 -0.001232600090559 + 29 0.302676483530370 -0.220603313997361 -0.232934128857995 + 29 0.271788210610818 -0.470599494426352 -0.221451282135098 + 29 -0.312542538098555 0.285467475071054 0.044603232457464 + 29 -0.039815314207765 -0.202563048469799 0.130992091542321 + 29 0.300068800490663 0.124384497427973 -0.108971065087974 + 29 0.153377531204847 -0.155777869780288 -0.077717017260267 + 29 -0.060727732402790 -0.274842052497749 0.260511842204979 + 29 -0.293657009993772 -0.250071176489887 0.258602594485717 + 29 0.044500573296592 -0.062005484103727 0.089888700869496 + 29 0.148816123959370 0.012987059221284 -0.139746423084470 + 29 -0.058209003083497 0.020360157691845 0.177708625237607 + 29 0.017058434887084 0.355645330776777 -0.244210418546456 + 29 -0.219622943469522 -0.354075190327334 0.325590497760917 + 29 0.274815430920367 0.255750074888329 -0.227237020509432 + 29 0.333234950656849 -0.024585334199544 -0.170673049378326 + 29 0.329942282918688 0.181243472675075 0.127388764213912 + 29 0.111227246144514 0.066488682383097 0.296112251196775 + 29 -0.283404525333340 0.114083983590984 -0.041841911244775 + 29 0.186459532419404 0.028025740952124 0.304603892337640 + 29 0.218710312270195 -0.111668968055010 -0.072720268158144 + 29 -0.302259924396188 0.292330325291250 -0.280431165929677 + 29 -0.339190794437332 -0.286998594466420 0.153241634285285 + 29 0.155248433750972 0.097779062420360 -0.088468664295044 + 29 -0.269170158767753 0.048617728661872 -0.213981659523630 + 29 -0.122326669326441 0.063315812403321 0.287549195354390 + 29 0.092336895541151 0.105757169527722 -0.220301750111840 + 29 -0.196218498748387 0.066254284774144 -0.073361041559133 + 29 0.023712643388123 0.099991113240207 -0.055780512521953 + 29 0.084118493594164 -0.166143040021471 -0.003342476368045 + 29 -0.325368291876527 -0.313466863017932 -0.094656481330651 + 29 -0.158345921702562 0.142726307705851 0.290334840877364 + 29 0.109723964632597 -0.327746258722184 0.182655836542681 + 29 0.217742731932609 -0.123108790579906 0.028210996275499 + 29 -0.283468045004992 -0.152027326372478 -0.352816543932572 + 29 -0.167624959971820 0.085876773581468 -0.169638285855061 + 29 -0.361256920399668 0.098282574278329 0.317915177361395 + 29 0.153401146072699 0.027339500511467 0.079509852583956 + 29 0.288919838754878 0.266223565687934 0.035968355036238 + 29 -0.215178834305842 0.113319618476425 -0.350728027127874 + 29 0.232928518530520 -0.032330045493621 -0.241975060496056 + 29 0.124960961216546 -0.065976964701461 0.140141500220072 + 29 -0.013539020896142 0.241599527543829 0.038258397349190 + 29 -0.326684355095075 0.260924519080972 0.075203107869614 + 29 0.374484397484074 -0.227931609863639 -0.086094746924873 + 29 0.344940814458464 -0.279297389784236 0.019837288775082 + 29 -0.103278599227918 0.143055404777802 0.098648715369619 + 29 0.135628044788916 0.370656780761451 0.325052578704688 + Velocity (bohr/fs) + 29 -0.003118472703036 -0.001694878961191 0.005799138766864 + 29 -0.002767352393809 0.008407620231770 -0.005419339940066 + 29 -0.008199101880267 -0.004633673601731 0.000857719456697 + 29 0.006552645954156 -0.005849927143842 0.006592336502401 + 29 -0.007045161160461 0.002633466514622 -0.009684926423434 + 29 -0.005622493455962 -0.005047363668420 -0.003341581229229 + 29 0.006594163383956 -0.003723975723150 -0.007339307275295 + 29 0.004519133971113 0.002214788216804 -0.007826622626542 + 29 -0.003158513402003 -0.005894311922644 0.001347184806220 + 29 -0.009019715701477 -0.007926665639672 0.008063515791255 + 29 0.008726276549896 0.000628587439267 0.008512347053419 + 29 0.004602114611319 0.006938282092888 0.002664197049947 + 29 0.001567038832201 0.001925363879132 0.007805422273863 + 29 -0.003988526851777 -0.004061234466173 0.005866738574463 + 29 0.008146735077875 0.001413838971397 -0.004594086632955 + 29 -0.007781910983267 -0.008994033620652 0.000068053693111 + 29 -0.001424645713426 0.008015312356355 -0.004369752157324 + 29 -0.004912966755952 -0.006125720373237 -0.003114339949543 + 29 0.003706024129807 -0.001298601994657 0.007714268079836 + 29 -0.005035030051953 -0.001498675791859 0.004429672456605 + 29 -0.003693143171536 -0.002849742848944 0.004448787869919 + 29 0.008918571621831 0.001858838752337 -0.002614460924873 + 29 -0.009332979715309 -0.003328418839552 0.006631599077973 + 29 -0.002376386439012 0.004620019451616 -0.007057595562559 + 29 0.003954373762692 0.008818828447959 0.003481263400978 + 29 0.007400302684821 -0.006531983870549 -0.009701769801192 + 29 0.006775361153072 -0.008529509032640 -0.006580257854579 + 29 -0.007798057491344 0.004216213837733 0.005359122025767 + 29 0.002705766989488 -0.000382233188326 0.001081498444018 + 29 0.008778887797888 0.004890777763878 -0.003740071327772 + 29 0.007024477341347 -0.005123960204221 -0.007620375440052 + 29 0.002182497147951 -0.007848473958729 0.003179070676139 + 29 -0.006844735610663 -0.009757633723556 0.008274299237298 + 29 0.001449336367849 -0.003821229323361 0.005268813521586 + 29 0.004571217747916 -0.001067907050082 -0.008560443109100 + 29 -0.001419101614188 0.001517762705056 0.005223463761226 + 29 0.004163006286304 0.007666354619606 -0.004732256764096 + 29 -0.006126668883146 -0.009406750743627 0.006953746575542 + 29 0.005599882055114 0.005998066209201 0.000953434806573 + 29 0.006484603751024 -0.002246686218589 0.005566028930955 + 29 0.007566312185472 0.006193655671841 0.008083396192778 + 29 0.004166534359449 0.000242607360109 0.008885323021145 + 29 -0.005837610933943 0.002088313071203 0.003621061506521 + 29 0.002946002542825 0.003661391367961 0.008766904389336 + 29 0.005800680275771 -0.006192578129979 0.004823306829910 + 29 -0.005188371237334 0.006120133730879 -0.004718383156199 + 29 -0.007469326041158 -0.006641075004623 0.006944193572297 + 29 0.007607193949611 0.001655700993328 0.001790559168513 + 29 -0.006691425986797 0.001754718193427 -0.007995767257266 + 29 -0.000688640143087 -0.001991003118966 0.005780781922971 + 29 -0.003235620782113 0.004344268312981 -0.007963933879718 + 29 -0.008449681591728 0.000555299143829 -0.002712775888429 + 29 0.004148579352677 0.004410009643244 -0.003239153864485 + 29 -0.001539523133232 -0.000328020429425 0.000611273752546 + 29 -0.009342747272529 -0.008005200734356 -0.003438466502562 + 29 0.000649317530159 0.007456800693336 0.006987536259286 + 29 0.006284002502895 -0.006469772382994 0.002137502009590 + 29 0.008410700168764 -0.002229260098842 0.004259987278843 + 29 -0.009397880261375 -0.005959766091424 -0.005431885877819 + 29 -0.005699670929472 0.004157949101677 -0.005895126929908 + 29 -0.007824180322954 0.005804632250972 0.008775011916732 + 29 0.004107018161553 -0.000846474404278 -0.003364176960726 + 29 0.005874555840636 0.007347680720132 0.002215235873335 + 29 -0.003256522926747 0.005597637725290 -0.008372610945101 + 29 0.007137385452068 -0.000943224572054 -0.006673742663352 + 29 0.001800950230365 0.001606259335222 0.006605910731280 + 29 -0.001872786611694 0.007155610151249 -0.001454129105567 + 29 -0.006904729428534 0.006685462044823 0.004869266845667 + 29 0.008438558477361 -0.005814119078006 -0.002433868535033 + 29 0.007225337724259 -0.008711627921589 -0.000676210923968 + 29 -0.002379611026293 0.004623303096603 0.005259809915336 + 29 0.001509272533524 0.006634362865545 0.007069281539551 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459308E+06 + 29 0.1661274667E+03 -0.1677834789E+04 0.1899672100E+02 + 29 0.1661618542E+03 -0.1678676426E+04 0.1900058112E+02 + 29 0.1661626939E+03 -0.1678395414E+04 0.1900031719E+02 + 29 0.1661803461E+03 -0.1678888150E+04 0.1900326565E+02 + 29 0.1662007581E+03 -0.1679326326E+04 0.1900499995E+02 + 29 0.1661644509E+03 -0.1677982021E+04 0.1899856788E+02 + 29 0.1661570490E+03 -0.1678841441E+04 0.1900232224E+02 + 29 0.1661474722E+03 -0.1678482884E+04 0.1899905978E+02 + 29 0.1661360653E+03 -0.1677640422E+04 0.1899461932E+02 + 29 0.1661759441E+03 -0.1680393448E+04 0.1900596690E+02 + 29 0.1661949013E+03 -0.1679209120E+04 0.1900456393E+02 + 29 0.1661462976E+03 -0.1678235111E+04 0.1899864003E+02 + 29 0.1661580041E+03 -0.1678037913E+04 0.1899910895E+02 + 29 0.1661554922E+03 -0.1677951436E+04 0.1899869036E+02 + 29 0.1661553966E+03 -0.1678314761E+04 0.1899864005E+02 + 29 0.1662041183E+03 -0.1679158419E+04 0.1900497613E+02 + 29 0.1661665602E+03 -0.1678302892E+04 0.1899988512E+02 + 29 0.1661278877E+03 -0.1678202450E+04 0.1899864775E+02 + 29 0.1661422227E+03 -0.1678234233E+04 0.1899815186E+02 + 29 0.1661641258E+03 -0.1677690600E+04 0.1899747853E+02 + 29 0.1661505031E+03 -0.1677608584E+04 0.1899699873E+02 + 29 0.1661616435E+03 -0.1678491069E+04 0.1899947030E+02 + 29 0.1661474536E+03 -0.1679355205E+04 0.1900191075E+02 + 29 0.1661480294E+03 -0.1678136029E+04 0.1899927572E+02 + 29 0.1661382684E+03 -0.1678771354E+04 0.1899817808E+02 + 29 0.1661978360E+03 -0.1679903255E+04 0.1900634545E+02 + 29 0.1662038590E+03 -0.1679464422E+04 0.1900579378E+02 + 29 0.1661461930E+03 -0.1678714723E+04 0.1899838421E+02 + 29 0.1661331551E+03 -0.1676966918E+04 0.1899426127E+02 + 29 0.1661418052E+03 -0.1678891714E+04 0.1900045039E+02 + 29 0.1661854223E+03 -0.1678973773E+04 0.1900275539E+02 + 29 0.1661300613E+03 -0.1678254758E+04 0.1899727388E+02 + 29 0.1661911974E+03 -0.1680281747E+04 0.1900816837E+02 + 29 0.1661321788E+03 -0.1677576610E+04 0.1899614376E+02 + 29 0.1661514508E+03 -0.1678383807E+04 0.1899862985E+02 + 29 0.1661411325E+03 -0.1677396288E+04 0.1899398208E+02 + 29 0.1661726208E+03 -0.1678517002E+04 0.1899933971E+02 + 29 0.1662263993E+03 -0.1679653150E+04 0.1900678127E+02 + 29 0.1661496024E+03 -0.1677937714E+04 0.1899649434E+02 + 29 0.1661370840E+03 -0.1678079314E+04 0.1899679892E+02 + 29 0.1661739925E+03 -0.1679554405E+04 0.1900524757E+02 + 29 0.1661702530E+03 -0.1678408118E+04 0.1899949364E+02 + 29 0.1661429305E+03 -0.1677767185E+04 0.1899591561E+02 + 29 0.1661777751E+03 -0.1678473161E+04 0.1900133485E+02 + 29 0.1661621264E+03 -0.1678463678E+04 0.1899972074E+02 + 29 0.1661644787E+03 -0.1678333459E+04 0.1899975641E+02 + 29 0.1661659877E+03 -0.1679344622E+04 0.1900357304E+02 + 29 0.1661373779E+03 -0.1678002749E+04 0.1899661915E+02 + 29 0.1661892074E+03 -0.1678565336E+04 0.1900105859E+02 + 29 0.1661393963E+03 -0.1677572564E+04 0.1899520909E+02 + 29 0.1661717090E+03 -0.1678440398E+04 0.1899977080E+02 + 29 0.1661656263E+03 -0.1678082100E+04 0.1899874297E+02 + 29 0.1661331980E+03 -0.1677633793E+04 0.1899568367E+02 + 29 0.1660998118E+03 -0.1677063113E+04 0.1899183479E+02 + 29 0.1661727665E+03 -0.1679644157E+04 0.1900623315E+02 + 29 0.1661672762E+03 -0.1678554335E+04 0.1900084967E+02 + 29 0.1661710341E+03 -0.1678212702E+04 0.1899969317E+02 + 29 0.1661495817E+03 -0.1678481832E+04 0.1900017206E+02 + 29 0.1661702390E+03 -0.1679554028E+04 0.1900467960E+02 + 29 0.1661359382E+03 -0.1678337480E+04 0.1899949992E+02 + 29 0.1661912282E+03 -0.1679721073E+04 0.1900585357E+02 + 29 0.1661314178E+03 -0.1677416776E+04 0.1899462991E+02 + 29 0.1661674385E+03 -0.1678447338E+04 0.1900144003E+02 + 29 0.1661719931E+03 -0.1678774516E+04 0.1900063902E+02 + 29 0.1661531611E+03 -0.1678574961E+04 0.1900060633E+02 + 29 0.1661611242E+03 -0.1677712307E+04 0.1899734247E+02 + 29 0.1661547001E+03 -0.1677821201E+04 0.1899951567E+02 + 29 0.1661682758E+03 -0.1678836402E+04 0.1900147595E+02 + 29 0.1661407174E+03 -0.1678905146E+04 0.1900006948E+02 + 29 0.1661844852E+03 -0.1678995270E+04 0.1900424860E+02 + 29 0.1661595102E+03 -0.1677839544E+04 0.1899707075E+02 + 29 0.1661520998E+03 -0.1678545570E+04 0.1899934002E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7000000000E+01, Etot,Ep,Ek (eV) = -0.3576766730E+06 -0.3576822930E+06 0.5620003315E+01, SCF = 3 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7000000000E+01 0.60387E+03 0.50000E+03 0.82901E+03 0.10000E+03 0.58031E+04 + TOTAL MOMENTUM + 0.81203E+00 -0.76437E+00 0.33997E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5682669464E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.736250E+03 -0.390814E+00 -0.189506E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.390810E+00 0.736394E+03 -0.224278E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.189522E+00 -0.224276E+00 0.736378E+03 + Pressure Internal(Hartree/bohr^3) + -0.4690572995E-02 0.2489823485E-05 0.1207374220E-05 + 0.2489823485E-05 -0.4691489791E-02 0.1428843761E-05 + 0.1207374220E-05 0.1428843761E-05 -0.4691383712E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998807460756157 0.999350732411977 0.003349937595342 1 1 1 + 29 0.165641555475722 0.169872156020302 0.996922532564317 1 1 1 + 29 0.163543386831648 0.998259327351936 0.250521924128442 1 1 1 + 29 0.002488003585694 0.164415874353489 0.253754349447693 1 1 1 + 29 0.997352643625771 0.001016981110735 0.494476157574340 1 1 1 + 29 0.164512967463310 0.164757393652706 0.498074973426397 1 1 1 + 29 0.169177077679918 0.998595662714074 0.745815266922269 1 1 1 + 29 0.001726964080460 0.167535529596299 0.745544840199975 1 1 1 + 29 0.998793818491039 0.331126217295653 0.000722860155291 1 1 1 + 29 0.163248772436487 0.496996242526144 0.004581311355794 1 1 1 + 29 0.170008498870317 0.333569931105805 0.254796670346196 1 1 1 + 29 0.001753292786851 0.502636838486362 0.251496420122487 1 1 1 + 29 0.000603128186257 0.334071738209612 0.504489480461597 1 1 1 + 29 0.165150948139030 0.498443143813089 0.503290464373511 1 1 1 + 29 0.169728234534663 0.333874049229474 0.747394506447935 1 1 1 + 29 0.997046399639908 0.496581768233284 0.750003672472959 1 1 1 + 29 0.999468267205175 0.669703272403161 0.997500641555611 1 1 1 + 29 0.164789902577697 0.830998372167560 0.998216669026524 1 1 1 + 29 0.168065875163163 0.666163212443200 0.254363408973167 1 1 1 + 29 0.998078482699290 0.832784886253619 0.252500362325574 1 1 1 + 29 0.998587551983078 0.665592626664033 0.502503369550920 1 1 1 + 29 0.170046754169550 0.834058477998322 0.498488386889596 1 1 1 + 29 0.163116878858275 0.665424621171770 0.753762289244592 1 1 1 + 29 0.999093131616319 0.835054138718861 0.746012466631029 1 1 1 + 29 0.334844598069052 0.003352232459376 0.001953665480439 1 1 1 + 29 0.502822751270586 0.164183821003243 0.994491620518989 1 1 1 + 29 0.502583748893872 0.996724798213086 0.246248581638643 1 1 1 + 29 0.330359198212617 0.168295020980034 0.253020658022203 1 1 1 + 29 0.334338644913685 0.999821058939125 0.500642443966103 1 1 1 + 29 0.503338036795359 0.168518047650993 0.497872620073218 1 1 1 + 29 0.502655125457835 0.998055879887466 0.745703493585343 1 1 1 + 29 0.334138701961795 0.163680528710975 0.751855480716595 1 1 1 + 29 0.330720635968389 0.329639404462014 0.004712754888447 1 1 1 + 29 0.500549750274296 0.498559982794748 0.002980043253870 1 1 1 + 29 0.501736453892647 0.332936317090278 0.245160027986400 1 1 1 + 29 0.332792150484997 0.500571702884349 0.252977868098565 1 1 1 + 29 0.334894286557314 0.336265726449666 0.497278630512789 1 1 1 + 29 0.497668574480627 0.496417696672864 0.503989605984623 1 1 1 + 29 0.502144647727378 0.335622920230250 0.750474697598938 1 1 1 + 29 0.335818949163714 0.499154833561106 0.753077439878606 1 1 1 + 29 0.336224007612393 0.669016843556640 0.004570512304283 1 1 1 + 29 0.501578295117450 0.833435681717464 0.005064723593989 1 1 1 + 29 0.497765126151688 0.667468033911841 0.252021368647138 1 1 1 + 29 0.334469163718581 0.834707975626670 0.255000070145097 1 1 1 + 29 0.335542957344104 0.664330157002411 0.502686812661481 1 1 1 + 29 0.498004183259874 0.835676471196338 0.497276203360523 1 1 1 + 29 0.497143832627806 0.664129575100903 0.753939831998182 1 1 1 + 29 0.336207583278854 0.833970733165168 0.750981264026760 1 1 1 + 29 0.664115378400213 0.000665127844860 0.995455989590198 1 1 1 + 29 0.833053947336738 0.165932935552413 0.003321354860563 1 1 1 + 29 0.832139783663839 0.001644183518023 0.245472736453123 1 1 1 + 29 0.663470558765505 0.166885626848369 0.248457479844600 1 1 1 + 29 0.668221877649650 0.001667752212009 0.498167023953636 1 1 1 + 29 0.832773166512853 0.166513924509640 0.500342296747921 1 1 1 + 29 0.829780510278918 0.996948491117791 0.748044401951402 1 1 1 + 29 0.666881381656633 0.169481156002275 0.753997349051495 1 1 1 + 29 0.669036072722469 0.330855063849337 0.001248781976534 1 1 1 + 29 0.836519651231830 0.499144078832700 0.002399625675923 1 1 1 + 29 0.829766503575684 0.331076908820247 0.246857279156056 1 1 1 + 29 0.664504538243622 0.501570885526891 0.246646570282377 1 1 1 + 29 0.663675261822700 0.335522821242088 0.505009230501751 1 1 1 + 29 0.834897472873555 0.499687666292229 0.498133402659137 1 1 1 + 29 0.835581867085521 0.336129390685609 0.751252534527686 1 1 1 + 29 0.665409294935741 0.502115215646346 0.745206831676110 1 1 1 + 29 0.669377940696018 0.666307132220832 0.996188861583664 1 1 1 + 29 0.834029467428156 0.833922789743897 0.003743732858574 1 1 1 + 29 0.832630346810754 0.669385866718301 0.249194058997679 1 1 1 + 29 0.664026083887489 0.835880675601905 0.252753185645549 1 1 1 + 29 0.669891509124379 0.664449657947080 0.498609128695156 1 1 1 + 29 0.836098212188983 0.830024931551411 0.499627018385876 1 1 1 + 29 0.832425097512965 0.668421673926356 0.752977473029006 1 1 1 + 29 0.667255918757178 0.835881608821735 0.754054942758651 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001192539243844 -0.000649267588023 0.003349937595342 1 1 1 + 29 0.165641555475722 0.169872156020302 -0.003077467435683 1 1 1 + 29 0.163543386831648 -0.001740672648065 0.250521924128441 1 1 1 + 29 0.002488003585694 0.164415874353489 0.253754349447693 1 1 1 + 29 -0.002647356374229 0.001016981110735 0.494476157574340 1 1 1 + 29 0.164512967463310 0.164757393652706 0.498074973426397 1 1 1 + 29 0.169177077679918 -0.001404337285926 0.745815266922270 1 1 1 + 29 0.001726964080461 0.167535529596299 0.745544840199974 1 1 1 + 29 -0.001206181508961 0.331126217295653 0.000722860155291 1 1 1 + 29 0.163248772436487 0.496996242526144 0.004581311355794 1 1 1 + 29 0.170008498870317 0.333569931105805 0.254796670346196 1 1 1 + 29 0.001753292786851 0.502636838486362 0.251496420122487 1 1 1 + 29 0.000603128186257 0.334071738209612 0.504489480461597 1 1 1 + 29 0.165150948139029 0.498443143813089 0.503290464373511 1 1 1 + 29 0.169728234534663 0.333874049229474 0.747394506447936 1 1 1 + 29 -0.002953600360092 0.496581768233284 0.750003672472959 1 1 1 + 29 -0.000531732794825 0.669703272403161 -0.002499358444388 1 1 1 + 29 0.164789902577697 0.830998372167561 -0.001783330973476 1 1 1 + 29 0.168065875163164 0.666163212443201 0.254363408973167 1 1 1 + 29 -0.001921517300709 0.832784886253619 0.252500362325574 1 1 1 + 29 -0.001412448016922 0.665592626664032 0.502503369550920 1 1 1 + 29 0.170046754169550 0.834058477998321 0.498488386889597 1 1 1 + 29 0.163116878858275 0.665424621171770 0.753762289244592 1 1 1 + 29 -0.000906868383682 0.835054138718861 0.746012466631029 1 1 1 + 29 0.334844598069052 0.003352232459376 0.001953665480439 1 1 1 + 29 0.502822751270587 0.164183821003243 -0.005508379481011 1 1 1 + 29 0.502583748893872 -0.003275201786914 0.246248581638643 1 1 1 + 29 0.330359198212617 0.168295020980035 0.253020658022202 1 1 1 + 29 0.334338644913685 -0.000178941060875 0.500642443966103 1 1 1 + 29 0.503338036795359 0.168518047650993 0.497872620073217 1 1 1 + 29 0.502655125457835 -0.001944120112534 0.745703493585343 1 1 1 + 29 0.334138701961795 0.163680528710975 0.751855480716595 1 1 1 + 29 0.330720635968389 0.329639404462014 0.004712754888447 1 1 1 + 29 0.500549750274296 0.498559982794748 0.002980043253870 1 1 1 + 29 0.501736453892647 0.332936317090278 0.245160027986400 1 1 1 + 29 0.332792150484997 0.500571702884349 0.252977868098565 1 1 1 + 29 0.334894286557314 0.336265726449666 0.497278630512789 1 1 1 + 29 0.497668574480627 0.496417696672864 0.503989605984623 1 1 1 + 29 0.502144647727378 0.335622920230250 0.750474697598938 1 1 1 + 29 0.335818949163713 0.499154833561106 0.753077439878606 1 1 1 + 29 0.336224007612393 0.669016843556640 0.004570512304283 1 1 1 + 29 0.501578295117450 0.833435681717464 0.005064723593989 1 1 1 + 29 0.497765126151689 0.667468033911841 0.252021368647139 1 1 1 + 29 0.334469163718581 0.834707975626670 0.255000070145097 1 1 1 + 29 0.335542957344104 0.664330157002411 0.502686812661481 1 1 1 + 29 0.498004183259874 0.835676471196338 0.497276203360523 1 1 1 + 29 0.497143832627806 0.664129575100903 0.753939831998182 1 1 1 + 29 0.336207583278855 0.833970733165168 0.750981264026760 1 1 1 + 29 0.664115378400213 0.000665127844859 -0.004544010409802 1 1 1 + 29 0.833053947336738 0.165932935552413 0.003321354860563 1 1 1 + 29 0.832139783663839 0.001644183518023 0.245472736453123 1 1 1 + 29 0.663470558765506 0.166885626848369 0.248457479844599 1 1 1 + 29 0.668221877649650 0.001667752212009 0.498167023953635 1 1 1 + 29 0.832773166512853 0.166513924509640 0.500342296747921 1 1 1 + 29 0.829780510278919 -0.003051508882209 0.748044401951403 1 1 1 + 29 0.666881381656632 0.169481156002275 0.753997349051496 1 1 1 + 29 0.669036072722469 0.330855063849337 0.001248781976534 1 1 1 + 29 0.836519651231830 0.499144078832700 0.002399625675923 1 1 1 + 29 0.829766503575684 0.331076908820248 0.246857279156057 1 1 1 + 29 0.664504538243622 0.501570885526891 0.246646570282376 1 1 1 + 29 0.663675261822701 0.335522821242089 0.505009230501751 1 1 1 + 29 0.834897472873555 0.499687666292229 0.498133402659137 1 1 1 + 29 0.835581867085521 0.336129390685609 0.751252534527686 1 1 1 + 29 0.665409294935741 0.502115215646346 0.745206831676110 1 1 1 + 29 0.669377940696018 0.666307132220832 -0.003811138416336 1 1 1 + 29 0.834029467428156 0.833922789743897 0.003743732858574 1 1 1 + 29 0.832630346810754 0.669385866718301 0.249194058997679 1 1 1 + 29 0.664026083887488 0.835880675601905 0.252753185645549 1 1 1 + 29 0.669891509124378 0.664449657947080 0.498609128695157 1 1 1 + 29 0.836098212188983 0.830024931551411 0.499627018385876 1 1 1 + 29 0.832425097512965 0.668421673926356 0.752977473029006 1 1 1 + 29 0.667255918757178 0.835881608821734 0.754054942758650 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.163720329183234 -0.095211495097162 0.399455183841536 + 29 0.062402090255106 0.381350169921257 -0.155007306155679 + 29 -0.356202267567936 -0.041985969490827 0.171134112185546 + 29 0.232862177041413 -0.397520378325344 0.242447562021653 + 29 -0.063723235734313 0.205090932451720 -0.376948443039124 + 29 -0.311424292524074 -0.126940141997376 -0.210739747325093 + 29 0.278591950364120 -0.069635316924064 -0.281912771852129 + 29 0.221178024888505 0.256285823249973 -0.268941685503661 + 29 -0.155750789693897 -0.023036923679958 -0.141632476552148 + 29 -0.265077162916716 -0.227735839750563 0.237491614812139 + 29 0.493376747889481 0.005839063462503 0.092598597419249 + 29 0.190951670507968 0.254874093785135 0.011591448427964 + 29 0.098194517370201 0.113510595983301 0.459767289516322 + 29 -0.148088337385754 -0.242224881406363 -0.009458332369232 + 29 0.087839674043639 0.072590489610217 -0.125468559296437 + 29 -0.281668267472460 -0.345345478858628 -0.151875425982768 + 29 0.005874645059128 0.257118353095665 -0.196109279327816 + 29 -0.240335028925485 -0.272799683879698 -0.146276818026430 + 29 0.076173032202871 -0.108951762381702 0.151068097445128 + 29 -0.245371737416925 0.070770297808498 0.061380027203922 + 29 -0.199248326615539 -0.044429533381214 0.022876943895357 + 29 0.282132645435956 0.186792860269280 -0.193520368715999 + 29 -0.359967334587694 0.036699505308193 0.167992427351553 + 29 -0.119093322438202 -0.055074466544334 -0.115657712143417 + 29 0.191900767357541 0.322061518130889 -0.004122984375214 + 29 0.343564944481711 -0.248607787090590 -0.258797878397830 + 29 0.303511449428619 -0.532936949012621 -0.246946390366099 + 29 -0.353536798804592 0.319615151210412 0.055257105707656 + 29 -0.049615545712345 -0.232812229415319 0.150813878338626 + 29 0.337425019856306 0.139561380745898 -0.123644164697037 + 29 0.169439545016258 -0.182377915706528 -0.094545457105182 + 29 -0.071897123589071 -0.312376848163261 0.286419089381052 + 29 -0.329792746028430 -0.281028374474758 0.287805871838399 + 29 0.054563883468981 -0.072182417722315 0.107897736604087 + 29 0.170491350709497 0.020302835251438 -0.162043073199977 + 29 -0.062727239071055 0.026587764481893 0.207904667855922 + 29 0.015180723395399 0.402071610131000 -0.274695616723218 + 29 -0.251317287777909 -0.398181109382082 0.363485100462758 + 29 0.309115147728172 0.292257661234408 -0.259013209082705 + 29 0.380781850004918 -0.029919644006317 -0.199724378011099 + 29 0.373487014776463 0.203461792580444 0.146432347136247 + 29 0.127196674836325 0.076240339487413 0.336594401873137 + 29 -0.322382006302673 0.127498330900120 -0.050292567132499 + 29 0.207853360005981 0.033303937146283 0.351657540078554 + 29 0.246649354737379 -0.126737731077885 -0.086521569668919 + 29 -0.344767644964495 0.329034852580744 -0.316584391198172 + 29 -0.380796927756260 -0.319979951535307 0.169981081054414 + 29 0.173579529976431 0.113281209918321 -0.105203552721775 + 29 -0.301586182269162 0.053529566180174 -0.241854972642621 + 29 -0.136661200965727 0.073565152187515 0.326013051724408 + 29 0.104359772963570 0.120666287224910 -0.254041826560929 + 29 -0.219123794155215 0.074292731078275 -0.079259140294964 + 29 0.031679463306013 0.117304326287005 -0.064915809368975 + 29 0.094580532451654 -0.189421128075852 -0.003151916763423 + 29 -0.367218871887411 -0.348827302393925 -0.103491994698957 + 29 -0.176036845801276 0.164655266126921 0.330779323140956 + 29 0.128429171857987 -0.372710405887660 0.206769013786132 + 29 0.245303957074102 -0.138314342119294 0.029210400888005 + 29 -0.315628302165389 -0.172440593980336 -0.400373903408701 + 29 -0.191304871279066 0.101387633767818 -0.196698806786105 + 29 -0.405016798338921 0.107266775475164 0.360055959037060 + 29 0.178426482445221 0.036860479106033 0.090266071364168 + 29 0.334063695525043 0.300371377672735 0.040367665526273 + 29 -0.239858362349438 0.125971465596558 -0.392629918760032 + 29 0.267396134079111 -0.034131337159452 -0.269467355591015 + 29 0.147109863823116 -0.078557151507078 0.162806745743880 + 29 -0.011454106616251 0.275790351105623 0.043587447935336 + 29 -0.371778947941042 0.294596444630829 0.083650273796294 + 29 0.425834562856810 -0.255486208111569 -0.096514344829180 + 29 0.392530315596286 -0.322030755362292 0.018519639571275 + 29 -0.116720198017380 0.163588375296404 0.113286125545494 + 29 0.153938335466895 0.419655638151480 0.369377759105865 + Velocity (bohr/fs) + 29 -0.002910764036921 -0.001580473314928 0.005387832176625 + 29 -0.002638103075077 0.007862860148543 -0.005092566579314 + 29 -0.007672360666656 -0.004377876074334 0.000767480654397 + 29 0.006145087785337 -0.005436593289595 0.006180645517264 + 29 -0.006655567672668 0.002440712349731 -0.009074163692793 + 29 -0.005243226726273 -0.004747239229298 -0.003109480087915 + 29 0.006172905864209 -0.003508915824734 -0.006877643171448 + 29 0.004221742452754 0.002030758088781 -0.007342568157190 + 29 -0.002951146105481 -0.005577578410787 0.001312916904691 + 29 -0.008473164699741 -0.007447191601378 0.007575119779485 + 29 0.008135411080548 0.000593806951231 0.008039088490464 + 29 0.004308143581445 0.006504838821534 0.002521132204690 + 29 0.001457906243849 0.001793763950427 0.007272270930088 + 29 -0.003738991197211 -0.003783204903221 0.005558914482019 + 29 0.007693095959290 0.001319857801293 -0.004319236043066 + 29 -0.007297617321066 -0.008428275748982 0.000103723587024 + 29 -0.001351462807962 0.007525342067299 -0.004086881061006 + 29 -0.004590378386377 -0.005730161401467 -0.002911119104956 + 29 0.003489730529102 -0.001201157258186 0.007267611938835 + 29 -0.004704761980670 -0.001438626915422 0.004179180478954 + 29 -0.003445986144634 -0.002687441242604 0.004207138034829 + 29 0.008373513000071 0.001711579361896 -0.002425935492424 + 29 -0.008745061870050 -0.003161008895434 0.006236393549445 + 29 -0.002219836605595 0.004389852860532 -0.006654120189626 + 29 0.003694299408452 0.008267289991623 0.003298094462688 + 29 0.006919077654030 -0.006121359120143 -0.009120538008783 + 29 0.006337060835176 -0.007938722598413 -0.006167196379093 + 29 -0.007293048024246 0.003908954709735 0.005062048896614 + 29 0.002575311067556 -0.000301228983517 0.000985001334288 + 29 0.008226053205027 0.004595529017599 -0.003509991085342 + 29 0.006608281347251 -0.004806027109434 -0.007193726406053 + 29 0.002085718926659 -0.007351815719021 0.002934726648470 + 29 -0.006396044885218 -0.009167951986843 0.007760844582710 + 29 0.001358930433050 -0.003600609204082 0.004962833704089 + 29 0.004285118947237 -0.001016138693686 -0.008066038243621 + 29 -0.001327238076648 0.001431021097932 0.004893645259357 + 29 0.003938569503556 0.007155503689905 -0.004409771449940 + 29 -0.005737215621866 -0.008804716482172 0.006490130516940 + 29 0.005222477400237 0.005604642764870 0.000970980879613 + 29 0.006042289115768 -0.002120379674733 0.005323707603988 + 29 0.007068329124659 0.005812708249545 0.007618100423873 + 29 0.003913112527629 0.000209854746484 0.008327534042522 + 29 -0.005444594228216 0.001944243616285 0.003442627719704 + 29 0.002735288405430 0.003459391974407 0.008212081538016 + 29 0.005429228623844 -0.005832121746790 0.004590730947152 + 29 -0.004823893903452 0.005710015264880 -0.004385720919435 + 29 -0.006974154027231 -0.006205444376464 0.006532182354643 + 29 0.007159373166009 0.001538749798749 0.001723013968227 + 29 -0.006258194591559 0.001647748183891 -0.007509678127643 + 29 -0.000616085039980 -0.001904936095719 0.005389681458149 + 29 -0.003092154654955 0.004083132856360 -0.007476941584419 + 29 -0.007945267937369 0.000506331628591 -0.002548141435416 + 29 0.003921670886534 0.004146675984664 -0.003051169520998 + 29 -0.001483148932478 -0.000261027853416 0.000579886937192 + 29 -0.008752428577451 -0.007489776471104 -0.003229134312298 + 29 0.000661718336474 0.007019920768428 0.006531627522126 + 29 0.005918751538173 -0.006030135295710 0.001970184112721 + 29 0.007901682857655 -0.002074973091139 0.004026909634229 + 29 -0.008817707101733 -0.005599588771955 -0.005039715339314 + 29 -0.005348421139679 0.003912126489569 -0.005532516494790 + 29 -0.007303796218686 0.005469260571168 0.008216728458384 + 29 0.003843694528409 -0.000810721787411 -0.003210159013919 + 29 0.005477185341218 0.006880360281789 0.002087541637825 + 29 -0.003020922225339 0.005268488830624 -0.007826453701547 + 29 0.006690431262564 -0.000884110592450 -0.006249730103000 + 29 0.001667803851811 0.001541587474819 0.006214602990918 + 29 -0.001770355419966 0.006705309572221 -0.001388738440963 + 29 -0.006442391752889 0.006254673714498 0.004589833226223 + 29 0.007880961215931 -0.005439435192168 -0.002279780231781 + 29 0.006740613763061 -0.008167398109350 -0.000645843812800 + 29 -0.002223166804454 0.004336221388994 0.004952329598397 + 29 0.001389091966025 0.006173479860236 0.006598813789983 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459087E+06 + 29 0.1661444165E+03 -0.1678770394E+04 0.1900049034E+02 + 29 0.1661624410E+03 -0.1678395631E+04 0.1900006481E+02 + 29 0.1661636936E+03 -0.1678456508E+04 0.1900019260E+02 + 29 0.1661656515E+03 -0.1678213309E+04 0.1899968829E+02 + 29 0.1661750249E+03 -0.1678058814E+04 0.1899877059E+02 + 29 0.1661802588E+03 -0.1678481237E+04 0.1900132212E+02 + 29 0.1661433403E+03 -0.1678437953E+04 0.1899958169E+02 + 29 0.1661448679E+03 -0.1678594879E+04 0.1899882586E+02 + 29 0.1661679560E+03 -0.1678737962E+04 0.1900137724E+02 + 29 0.1661290518E+03 -0.1678015616E+04 0.1899550037E+02 + 29 0.1661784460E+03 -0.1678024719E+04 0.1899986607E+02 + 29 0.1661526734E+03 -0.1678601916E+04 0.1900031033E+02 + 29 0.1661688275E+03 -0.1678499795E+04 0.1900099408E+02 + 29 0.1661683547E+03 -0.1678500061E+04 0.1900119262E+02 + 29 0.1661657281E+03 -0.1678489165E+04 0.1900026929E+02 + 29 0.1661820840E+03 -0.1678066586E+04 0.1899961539E+02 + 29 0.1661709799E+03 -0.1678445400E+04 0.1900045572E+02 + 29 0.1661360363E+03 -0.1678684294E+04 0.1900098074E+02 + 29 0.1661492809E+03 -0.1678655506E+04 0.1899957118E+02 + 29 0.1661820809E+03 -0.1678592783E+04 0.1900088795E+02 + 29 0.1661702883E+03 -0.1678646692E+04 0.1900103473E+02 + 29 0.1661595176E+03 -0.1678534769E+04 0.1899883299E+02 + 29 0.1661272222E+03 -0.1678419328E+04 0.1899809873E+02 + 29 0.1661564808E+03 -0.1678513841E+04 0.1900114640E+02 + 29 0.1661400396E+03 -0.1678603912E+04 0.1899832276E+02 + 29 0.1661624854E+03 -0.1677832217E+04 0.1899816428E+02 + 29 0.1661778432E+03 -0.1677912548E+04 0.1899916361E+02 + 29 0.1661505010E+03 -0.1678505818E+04 0.1899924513E+02 + 29 0.1661750862E+03 -0.1678749447E+04 0.1900335552E+02 + 29 0.1661329932E+03 -0.1678453090E+04 0.1899845802E+02 + 29 0.1661718656E+03 -0.1678169466E+04 0.1899944692E+02 + 29 0.1661436561E+03 -0.1678666101E+04 0.1900020336E+02 + 29 0.1661437548E+03 -0.1677792170E+04 0.1899726006E+02 + 29 0.1661597369E+03 -0.1678673288E+04 0.1900239337E+02 + 29 0.1661628385E+03 -0.1678436883E+04 0.1900033079E+02 + 29 0.1661811595E+03 -0.1678726523E+04 0.1900154511E+02 + 29 0.1661761261E+03 -0.1678425779E+04 0.1899961583E+02 + 29 0.1661949981E+03 -0.1677831976E+04 0.1899877187E+02 + 29 0.1661776438E+03 -0.1678540296E+04 0.1900154427E+02 + 29 0.1661584745E+03 -0.1678551146E+04 0.1900169474E+02 + 29 0.1661436863E+03 -0.1678137690E+04 0.1899891547E+02 + 29 0.1661809954E+03 -0.1678372670E+04 0.1900071542E+02 + 29 0.1661665473E+03 -0.1678672471E+04 0.1900062995E+02 + 29 0.1661768977E+03 -0.1678316632E+04 0.1900069784E+02 + 29 0.1661628907E+03 -0.1678468597E+04 0.1899983526E+02 + 29 0.1661704449E+03 -0.1678426372E+04 0.1900082390E+02 + 29 0.1661454807E+03 -0.1678166150E+04 0.1899873176E+02 + 29 0.1661552795E+03 -0.1678687955E+04 0.1900042567E+02 + 29 0.1661940877E+03 -0.1678165793E+04 0.1900064416E+02 + 29 0.1661669108E+03 -0.1678731372E+04 0.1900110940E+02 + 29 0.1661685709E+03 -0.1678437966E+04 0.1899895596E+02 + 29 0.1661815252E+03 -0.1678413736E+04 0.1900153852E+02 + 29 0.1661615523E+03 -0.1678658324E+04 0.1900154693E+02 + 29 0.1661434523E+03 -0.1679002650E+04 0.1900149166E+02 + 29 0.1661340791E+03 -0.1678069464E+04 0.1899784055E+02 + 29 0.1661685300E+03 -0.1678316668E+04 0.1900055052E+02 + 29 0.1661806423E+03 -0.1678351004E+04 0.1900105966E+02 + 29 0.1661474067E+03 -0.1678456831E+04 0.1899972011E+02 + 29 0.1661351902E+03 -0.1678230490E+04 0.1899743257E+02 + 29 0.1661395796E+03 -0.1678539784E+04 0.1900049595E+02 + 29 0.1661567896E+03 -0.1677982126E+04 0.1899761782E+02 + 29 0.1661614308E+03 -0.1678779134E+04 0.1900109113E+02 + 29 0.1661653749E+03 -0.1678377218E+04 0.1900060014E+02 + 29 0.1661690324E+03 -0.1678357922E+04 0.1899917189E+02 + 29 0.1661479273E+03 -0.1678468207E+04 0.1899943446E+02 + 29 0.1661798512E+03 -0.1678578263E+04 0.1900085332E+02 + 29 0.1661659190E+03 -0.1678505703E+04 0.1900183039E+02 + 29 0.1661585969E+03 -0.1678315985E+04 0.1899902277E+02 + 29 0.1661319532E+03 -0.1678532590E+04 0.1899846013E+02 + 29 0.1661664881E+03 -0.1678132273E+04 0.1899982951E+02 + 29 0.1661781235E+03 -0.1678620732E+04 0.1900029710E+02 + 29 0.1661565305E+03 -0.1678469738E+04 0.1899999855E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8000000000E+01, Etot,Ep,Ek (eV) = -0.3576772655E+06 -0.3576821626E+06 0.4897080574E+01, SCF = 5 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8000000000E+01 0.52619E+03 0.50000E+03 0.79116E+03 0.10000E+03 0.63293E+04 + TOTAL MOMENTUM + 0.76696E+00 -0.72169E+00 0.32120E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5747285209E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.735757E+03 -0.456697E+00 -0.143226E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.456694E+00 0.735982E+03 -0.202032E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.143229E+00 -0.202035E+00 0.735930E+03 + Pressure Internal(Hartree/bohr^3) + -0.4687432162E-02 0.2909557857E-05 0.9124865943E-06 + 0.2909557857E-05 -0.4688860410E-02 0.1287133441E-05 + 0.9124865943E-06 0.1287133441E-05 -0.4688534217E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998670849508536 0.999276599995714 0.003728228709817 1 1 1 + 29 0.165516268054309 0.170241610241631 0.996562639784372 1 1 1 + 29 0.163182772486318 0.998052432595546 0.250574613157436 1 1 1 + 29 0.002777199854859 0.164161359079159 0.254190567592903 1 1 1 + 29 0.997038106325134 0.001131057502848 0.493835940544277 1 1 1 + 29 0.164267001838288 0.164533612020404 0.497856442714665 1 1 1 + 29 0.169467270906288 0.998430085746349 0.745329983103057 1 1 1 + 29 0.001925217408671 0.167629846661104 0.745026415728201 1 1 1 + 29 0.998655240421994 0.330862412789325 0.000817547794415 1 1 1 + 29 0.162849622298248 0.496645386831052 0.005116574164667 1 1 1 + 29 0.170390069028783 0.333597992917506 0.255366388756646 1 1 1 + 29 0.001955846376745 0.502942906576131 0.251675271961229 1 1 1 + 29 0.000671439125201 0.334155836980576 0.505000914308983 1 1 1 + 29 0.164975030823365 0.498265791871288 0.503685186816580 1 1 1 + 29 0.170091705558796 0.333936005787328 0.747089202209146 1 1 1 + 29 0.996702999612042 0.496185303444291 0.750012627726137 1 1 1 + 29 0.999404266577324 0.670057621332188 0.997212572499453 1 1 1 + 29 0.164574336990065 0.830729091869074 0.998011544102408 1 1 1 + 29 0.168230498477594 0.666107127626694 0.254877747933969 1 1 1 + 29 0.997857538970090 0.832716306981147 0.252796395911541 1 1 1 + 29 0.998425858991290 0.665465750810335 0.502801791421121 1 1 1 + 29 0.170441068987126 0.834138175179432 0.498318200014630 1 1 1 + 29 0.162705523971261 0.665274766227646 0.754203245356943 1 1 1 + 29 0.998988907466178 0.835262278563163 0.745541307824277 1 1 1 + 29 0.335018094125393 0.003741241118778 0.002187838027258 1 1 1 + 29 0.503147803918309 0.163895857753806 0.993846872930121 1 1 1 + 29 0.502881536807235 0.996352813021947 0.245813365395670 1 1 1 + 29 0.330016516659803 0.168477783365695 0.253379429977248 1 1 1 + 29 0.334460871274894 0.999808429846879 0.500710787631160 1 1 1 + 29 0.503724986512719 0.168734561219146 0.497624744422107 1 1 1 + 29 0.502966686116383 0.997829703456413 0.745193807222249 1 1 1 + 29 0.334237913503062 0.163334778275855 0.752060812521413 1 1 1 + 29 0.330420240222628 0.329207484163459 0.005260674761171 1 1 1 + 29 0.500613681963165 0.498390084128962 0.003331220204011 1 1 1 + 29 0.501938060794179 0.332888085246252 0.244589124364602 1 1 1 + 29 0.332729775721067 0.500639241850314 0.253323085116978 1 1 1 + 29 0.335080577929858 0.336601559385990 0.496968463461618 1 1 1 + 29 0.497398810210734 0.496003785604191 0.504446525503318 1 1 1 + 29 0.502389647502654 0.335886124235725 0.750546341858438 1 1 1 + 29 0.336102246680278 0.499054693169243 0.753457459566272 1 1 1 + 29 0.336555914662647 0.669290515025493 0.005109780780837 1 1 1 + 29 0.501762598924866 0.833445080562911 0.005652360927644 1 1 1 + 29 0.497509707145683 0.667559156562564 0.252266285464395 1 1 1 + 29 0.334597161966513 0.834871462708564 0.255579353694291 1 1 1 + 29 0.335798178385428 0.664055030608027 0.503013612252651 1 1 1 + 29 0.497778296064558 0.835944405075614 0.496968182726242 1 1 1 + 29 0.496816433608092 0.663838131176306 0.754401765097332 1 1 1 + 29 0.336545196078371 0.834042764692928 0.751104682302488 1 1 1 + 29 0.663821309471014 0.000742735403163 0.994925418174287 1 1 1 + 29 0.833025745392146 0.165842268115903 0.003700547090531 1 1 1 + 29 0.831992714508315 0.001836579373773 0.244944616725865 1 1 1 + 29 0.663096070836806 0.166909070422902 0.248277419947607 1 1 1 + 29 0.668407253979590 0.001863178815291 0.497951104108553 1 1 1 + 29 0.832702313793935 0.166502894760115 0.500383495539196 1 1 1 + 29 0.829368857428559 0.996596466248031 0.747816252879066 1 1 1 + 29 0.666913928430046 0.169812231416271 0.754457557241472 1 1 1 + 29 0.669315287154105 0.330572285122257 0.001386476517133 1 1 1 + 29 0.836891893494349 0.499046844838889 0.002685186874290 1 1 1 + 29 0.829351400819642 0.330813106701988 0.246503710233064 1 1 1 + 29 0.664252754756765 0.501755323026197 0.246255882797037 1 1 1 + 29 0.663332431348552 0.335780910868240 0.505588755898396 1 1 1 + 29 0.835078133390801 0.499649040338914 0.497904569615411 1 1 1 + 29 0.835838746871144 0.336452912830806 0.751400304448683 1 1 1 + 29 0.665268002385207 0.502363672801462 0.744655353048099 1 1 1 + 29 0.669692704661626 0.666265529156631 0.995748022401254 1 1 1 + 29 0.834107370192015 0.833996296162212 0.004183196432451 1 1 1 + 29 0.832546642690676 0.669701276157501 0.249095016572037 1 1 1 + 29 0.663723788127071 0.836174626746732 0.253078137730027 1 1 1 + 29 0.670261509136756 0.664194015621053 0.498448300437754 1 1 1 + 29 0.836414476645012 0.829640650178447 0.499580976276139 1 1 1 + 29 0.832320699173490 0.668625747550344 0.753327847818058 1 1 1 + 29 0.667320583433224 0.836170843439718 0.754519515855782 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001329150491464 -0.000723400004286 0.003728228709817 1 1 1 + 29 0.165516268054309 0.170241610241631 -0.003437360215628 1 1 1 + 29 0.163182772486318 -0.001947567404454 0.250574613157436 1 1 1 + 29 0.002777199854859 0.164161359079159 0.254190567592903 1 1 1 + 29 -0.002961893674866 0.001131057502848 0.493835940544277 1 1 1 + 29 0.164267001838288 0.164533612020404 0.497856442714665 1 1 1 + 29 0.169467270906289 -0.001569914253651 0.745329983103057 1 1 1 + 29 0.001925217408672 0.167629846661104 0.745026415728201 1 1 1 + 29 -0.001344759578006 0.330862412789325 0.000817547794415 1 1 1 + 29 0.162849622298248 0.496645386831052 0.005116574164668 1 1 1 + 29 0.170390069028784 0.333597992917506 0.255366388756646 1 1 1 + 29 0.001955846376745 0.502942906576131 0.251675271961229 1 1 1 + 29 0.000671439125201 0.334155836980575 0.505000914308983 1 1 1 + 29 0.164975030823364 0.498265791871289 0.503685186816580 1 1 1 + 29 0.170091705558797 0.333936005787329 0.747089202209146 1 1 1 + 29 -0.003297000387958 0.496185303444291 0.750012627726137 1 1 1 + 29 -0.000595733422676 0.670057621332188 -0.002787427500546 1 1 1 + 29 0.164574336990065 0.830729091869074 -0.001988455897592 1 1 1 + 29 0.168230498477594 0.666107127626694 0.254877747933969 1 1 1 + 29 -0.002142461029910 0.832716306981147 0.252796395911541 1 1 1 + 29 -0.001574141008710 0.665465750810335 0.502801791421121 1 1 1 + 29 0.170441068987126 0.834138175179432 0.498318200014631 1 1 1 + 29 0.162705523971261 0.665274766227646 0.754203245356943 1 1 1 + 29 -0.001011092533823 0.835262278563163 0.745541307824277 1 1 1 + 29 0.335018094125393 0.003741241118778 0.002187838027258 1 1 1 + 29 0.503147803918309 0.163895857753806 -0.006153127069879 1 1 1 + 29 0.502881536807235 -0.003647186978053 0.245813365395670 1 1 1 + 29 0.330016516659803 0.168477783365696 0.253379429977248 1 1 1 + 29 0.334460871274894 -0.000191570153121 0.500710787631160 1 1 1 + 29 0.503724986512719 0.168734561219146 0.497624744422106 1 1 1 + 29 0.502966686116383 -0.002170296543587 0.745193807222249 1 1 1 + 29 0.334237913503062 0.163334778275855 0.752060812521413 1 1 1 + 29 0.330420240222628 0.329207484163459 0.005260674761171 1 1 1 + 29 0.500613681963165 0.498390084128961 0.003331220204010 1 1 1 + 29 0.501938060794179 0.332888085246252 0.244589124364602 1 1 1 + 29 0.332729775721067 0.500639241850314 0.253323085116978 1 1 1 + 29 0.335080577929858 0.336601559385990 0.496968463461618 1 1 1 + 29 0.497398810210734 0.496003785604191 0.504446525503318 1 1 1 + 29 0.502389647502654 0.335886124235725 0.750546341858438 1 1 1 + 29 0.336102246680278 0.499054693169243 0.753457459566272 1 1 1 + 29 0.336555914662647 0.669290515025493 0.005109780780837 1 1 1 + 29 0.501762598924866 0.833445080562910 0.005652360927644 1 1 1 + 29 0.497509707145683 0.667559156562564 0.252266285464395 1 1 1 + 29 0.334597161966513 0.834871462708565 0.255579353694290 1 1 1 + 29 0.335798178385428 0.664055030608027 0.503013612252651 1 1 1 + 29 0.497778296064559 0.835944405075613 0.496968182726242 1 1 1 + 29 0.496816433608092 0.663838131176307 0.754401765097331 1 1 1 + 29 0.336545196078372 0.834042764692928 0.751104682302488 1 1 1 + 29 0.663821309471014 0.000742735403163 -0.005074581825713 1 1 1 + 29 0.833025745392146 0.165842268115903 0.003700547090531 1 1 1 + 29 0.831992714508315 0.001836579373773 0.244944616725865 1 1 1 + 29 0.663096070836806 0.166909070422902 0.248277419947607 1 1 1 + 29 0.668407253979590 0.001863178815291 0.497951104108553 1 1 1 + 29 0.832702313793935 0.166502894760115 0.500383495539197 1 1 1 + 29 0.829368857428559 -0.003403533751969 0.747816252879067 1 1 1 + 29 0.666913928430046 0.169812231416271 0.754457557241473 1 1 1 + 29 0.669315287154105 0.330572285122257 0.001386476517134 1 1 1 + 29 0.836891893494349 0.499046844838889 0.002685186874290 1 1 1 + 29 0.829351400819643 0.330813106701988 0.246503710233064 1 1 1 + 29 0.664252754756765 0.501755323026197 0.246255882797037 1 1 1 + 29 0.663332431348552 0.335780910868240 0.505588755898396 1 1 1 + 29 0.835078133390801 0.499649040338913 0.497904569615410 1 1 1 + 29 0.835838746871144 0.336452912830806 0.751400304448683 1 1 1 + 29 0.665268002385207 0.502363672801462 0.744655353048099 1 1 1 + 29 0.669692704661626 0.666265529156631 -0.004251977598745 1 1 1 + 29 0.834107370192015 0.833996296162212 0.004183196432451 1 1 1 + 29 0.832546642690676 0.669701276157501 0.249095016572037 1 1 1 + 29 0.663723788127071 0.836174626746732 0.253078137730027 1 1 1 + 29 0.670261509136756 0.664194015621053 0.498448300437755 1 1 1 + 29 0.836414476645012 0.829640650178447 0.499580976276139 1 1 1 + 29 0.832320699173490 0.668625747550344 0.753327847818058 1 1 1 + 29 0.667320583433223 0.836170843439718 0.754519515855782 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.181414233254145 -0.104519923571122 0.441037676584311 + 29 0.069095649080039 0.425256557843622 -0.172582642301749 + 29 -0.398587230433769 -0.044811148869563 0.189348393723164 + 29 0.260727547284683 -0.443557687183681 0.274229602447233 + 29 -0.067685308228629 0.228940700917258 -0.420152146884275 + 29 -0.344722569741328 -0.139043710589110 -0.235356383379362 + 29 0.310144238877789 -0.077342869025349 -0.315359276889899 + 29 0.243188552333983 0.283321126670045 -0.300471044391203 + 29 -0.170951261336493 -0.027880727792919 -0.156774858819413 + 29 -0.292792005811272 -0.248848887394456 0.264444081589165 + 29 0.550925909982926 0.005303218251469 0.105157829454249 + 29 0.209724882212108 0.279604807872325 0.013019764076532 + 29 0.106179345766825 0.126960587629999 0.509698186768070 + 29 -0.165087795090117 -0.271229228215564 -0.009872386859220 + 29 0.098677285743425 0.081254556467467 -0.141768395200469 + 29 -0.317738102913968 -0.387554896021398 -0.169424479874472 + 29 0.008319540580364 0.289731331612551 -0.218376919271652 + 29 -0.265113219026151 -0.303736115968076 -0.161735915251604 + 29 0.083837193066416 -0.120925554327477 0.169517556690996 + 29 -0.274820753870083 0.077420022955024 0.069764177163125 + 29 -0.222124429775055 -0.047445560766818 0.024440584352446 + 29 0.315298754079741 0.207484257068658 -0.216652544567925 + 29 -0.398821917459881 0.044650690999617 0.188400575340992 + 29 -0.134429222746011 -0.061662449681044 -0.131087906066571 + 29 0.211743483379733 0.355432926860305 -0.005574227648497 + 29 0.381493728388800 -0.279018063014459 -0.284424303185719 + 29 0.335460952955716 -0.592657252727228 -0.276148808799905 + 29 -0.389289390475031 0.354762455883725 0.059111899571728 + 29 -0.055097576338973 -0.260018227822379 0.167059899839874 + 29 0.375064386232662 0.156135330160207 -0.139759052715428 + 29 0.188669458958973 -0.206278714437535 -0.108003823343359 + 29 -0.078537264551493 -0.346343527504761 0.314170574827285 + 29 -0.367568574880013 -0.315740454118802 0.318977215315445 + 29 0.062501185861398 -0.083189526299834 0.122355639821186 + 29 0.191110585788823 0.022633029787187 -0.184999620464206 + 29 -0.069559232328151 0.029442428853658 0.234389865696271 + 29 0.015464674370675 0.445607539144705 -0.304707736960864 + 29 -0.279873172482615 -0.443876403432472 0.404120514772242 + 29 0.341267731314562 0.326790671263792 -0.289031549371647 + 29 0.424559638310030 -0.032616638126288 -0.220935609155472 + 29 0.413730055260394 0.223841534892290 0.162906485290581 + 29 0.142284509937771 0.086460209028879 0.376580884082982 + 29 -0.357831291252915 0.141943156067894 -0.057486552884330 + 29 0.229606525396940 0.038456623990414 0.395114448515421 + 29 0.273951906447558 -0.143153172327051 -0.095327770731923 + 29 -0.381193251633361 0.362477914401795 -0.349784624005449 + 29 -0.419742984933176 -0.351763599710234 0.184556036643788 + 29 0.192436045238148 0.124717744973214 -0.117381579653397 + 29 -0.337485292267424 0.059465177451534 -0.270279192274639 + 29 -0.150709378336894 0.081800515054861 0.362015109264327 + 29 0.115021388657898 0.134082364111985 -0.285680865239902 + 29 -0.245649138429888 0.084940826083848 -0.085961579187321 + 29 0.038948302059778 0.130702625293337 -0.071571746409896 + 29 0.103037881981783 -0.210317454653725 -0.003588630577673 + 29 -0.409239897509863 -0.385442687216983 -0.113779722338530 + 29 -0.196252200606907 0.185948076459214 0.372669055969285 + 29 0.146809719177741 -0.416174914779682 0.229044506639658 + 29 0.272000177321486 -0.154208866224581 0.028700477879295 + 29 -0.348856317823835 -0.192916587401593 -0.446129696709492 + 29 -0.214968748582967 0.113566702211743 -0.220316766171739 + 29 -0.452800954965797 0.119120485996320 0.401456487288132 + 29 0.199382464238308 0.043191655047821 0.100010573553272 + 29 0.376462316517570 0.336898864079182 0.045411219936527 + 29 -0.264915857393668 0.137184046606861 -0.435007979753556 + 29 0.298967215611126 -0.035566732313460 -0.296597365873169 + 29 0.165134712782682 -0.088101646497896 0.183824289414167 + 29 -0.012443763045133 0.310148011552081 0.048935021369317 + 29 -0.418302158125597 0.329842200127725 0.092204023317039 + 29 0.469355225489237 -0.281438907048598 -0.102545785598638 + 29 0.438389095286431 -0.360076366900074 0.017533840232978 + 29 -0.131368244521291 0.182462907346281 0.128203209674446 + 29 0.169074093444425 0.467470874492521 0.409260136076241 + Velocity (bohr/fs) + 29 -0.002701778640760 -0.001465279091197 0.004972869761799 + 29 -0.002510674225913 0.007315863051248 -0.004765469518799 + 29 -0.007143118440003 -0.004123861031781 0.000674784917727 + 29 0.005736674939864 -0.005018854862037 0.005767047171884 + 29 -0.006269471687919 0.002245299301197 -0.008461560104334 + 29 -0.004861970995342 -0.004447817858412 -0.002875430165173 + 29 0.005749682951596 -0.003294521370454 -0.006414288071114 + 29 0.003923683890599 0.001843269988931 -0.006857409226647 + 29 -0.002742500666298 -0.005262277000818 0.001281997317749 + 29 -0.007927143098586 -0.006969201035244 0.007086523868055 + 29 0.007540195142353 0.000559440809410 0.007567288225240 + 29 0.004014195539879 0.006070843291939 0.002378389575718 + 29 0.001348837046992 0.001661100799303 0.006735189027981 + 29 -0.003488698929329 -0.003502530753480 0.005254444026970 + 29 0.007241981994174 0.001225465471840 -0.004043289894307 + 29 -0.006810758110794 -0.007860317706672 0.000142813507289 + 29 -0.001278765565646 0.007033231204559 -0.003803232803279 + 29 -0.004266219337445 -0.005333105026971 -0.002707292584453 + 29 0.003274578220714 -0.001102717422698 0.006821306218680 + 29 -0.004372225653380 -0.001379805737158 0.003929958273960 + 29 -0.003196790929483 -0.002526125618224 0.003968064810608 + 29 0.007827478888189 0.001562001527995 -0.002234667255473 + 29 -0.008155987783679 -0.002997690430341 0.005842074395729 + 29 -0.002061809434259 0.004163569020525 -0.006252014664967 + 29 0.003433856356499 0.007715956613588 0.003117205513935 + 29 0.006435606786927 -0.005709509401756 -0.008540787970633 + 29 0.005897759313642 -0.007343034839150 -0.005753445872369 + 29 -0.006786434231933 0.003598883215224 0.004766382465239 + 29 0.002447615441112 -0.000215834219990 0.000886230047622 + 29 0.007672116636988 0.004300345703445 -0.003279295922701 + 29 0.006193173530856 -0.004486244462503 -0.006767969429533 + 29 0.001991454647549 -0.006853687381556 0.002688781169015 + 29 -0.005945338846915 -0.008578112252473 0.007247359925487 + 29 0.001267509887286 -0.003379977149870 0.004656483702720 + 29 0.003997894079584 -0.000965979809102 -0.007571923389144 + 29 -0.001235445359153 0.001344131428057 0.004561538637370 + 29 0.003716662243803 0.006641863150217 -0.004085275400504 + 29 -0.005346095129979 -0.008200730157518 0.006024426540391 + 29 0.004843172283638 0.005208591633247 0.000993779960994 + 29 0.005596067208059 -0.001994490747569 0.005088219334104 + 29 0.006567940021612 0.005431908542666 0.007153996809690 + 29 0.003659294340883 0.000175562144352 0.007767894301315 + 29 -0.005048854332174 0.001799224102656 0.003267434771927 + 29 0.002523119824467 0.003258226902477 0.007654134577139 + 29 0.005056603660553 -0.005472208349461 0.004362430437272 + 29 -0.004456070048507 0.005298032810705 -0.004050422111529 + 29 -0.006477110189571 -0.005768843966269 0.006121777793170 + 29 0.006712710885321 0.001420522755806 0.001658856586031 + 29 -0.005823237135279 0.001540936342105 -0.007023275617367 + 29 -0.000541954034961 -0.001821349186917 0.004995885685271 + 29 -0.002951896166781 0.003821975101359 -0.006988499386662 + 29 -0.007441403078082 0.000456140347217 -0.002384291338739 + 29 0.003695119847371 0.003882947515317 -0.002863532045149 + 29 -0.001428762835467 -0.000190840787795 0.000548784623793 + 29 -0.008160482533532 -0.006973485710305 -0.003020393703809 + 29 0.000677088311876 0.006583114169143 0.006072580494424 + 29 0.005553305222917 -0.005586880603148 0.001800522313383 + 29 0.007392898261464 -0.001919510001992 0.003796317458357 + 29 -0.008237774379039 -0.005239206825233 -0.004643150202659 + 29 -0.004996210035790 0.003665969283947 -0.005168634392466 + 29 -0.006780547192643 0.005135466431740 0.007656468430173 + 29 0.003578600425121 -0.000777091276476 -0.003059319917719 + 29 0.005075415944902 0.006411275294671 0.001960224887761 + 29 -0.002783580120984 0.004940659497215 -0.007278534454670 + 29 0.006241732632302 -0.000825534705808 -0.005825424808929 + 29 0.001532088446971 0.001479653391892 0.005822849705423 + 29 -0.001669197725674 0.006253058101643 -0.001324908267727 + 29 -0.005976190330170 0.005821952090051 0.004311682660432 + 29 0.007320606576141 -0.005063969070131 -0.002126038282808 + 29 0.006252236641885 -0.007620940955339 -0.000615186096609 + 29 -0.002065713674799 0.004048342087062 0.004644992602543 + 29 0.001267275135753 0.005708599777444 0.006125565334764 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459076E+06 + 29 0.1661469843E+03 -0.1678952353E+04 0.1900114724E+02 + 29 0.1661642068E+03 -0.1678362851E+04 0.1899996445E+02 + 29 0.1661653340E+03 -0.1678474599E+04 0.1900012085E+02 + 29 0.1661659616E+03 -0.1678118939E+04 0.1899915398E+02 + 29 0.1661741890E+03 -0.1677865346E+04 0.1899778615E+02 + 29 0.1661858193E+03 -0.1678572524E+04 0.1900180319E+02 + 29 0.1661410601E+03 -0.1678382386E+04 0.1899913892E+02 + 29 0.1661448171E+03 -0.1678644643E+04 0.1899872816E+02 + 29 0.1661743313E+03 -0.1678929869E+04 0.1900239455E+02 + 29 0.1661221791E+03 -0.1677675325E+04 0.1899385446E+02 + 29 0.1661797303E+03 -0.1677838617E+04 0.1899915833E+02 + 29 0.1661545038E+03 -0.1678683337E+04 0.1900055924E+02 + 29 0.1661724702E+03 -0.1678579723E+04 0.1900128309E+02 + 29 0.1661719710E+03 -0.1678610918E+04 0.1900166507E+02 + 29 0.1661683220E+03 -0.1678533760E+04 0.1900046126E+02 + 29 0.1661829168E+03 -0.1677899167E+04 0.1899880623E+02 + 29 0.1661742065E+03 -0.1678481868E+04 0.1900052379E+02 + 29 0.1661363288E+03 -0.1678765050E+04 0.1900137079E+02 + 29 0.1661501401E+03 -0.1678746239E+04 0.1899967711E+02 + 29 0.1661875903E+03 -0.1678752926E+04 0.1900138167E+02 + 29 0.1661752129E+03 -0.1678840663E+04 0.1900170108E+02 + 29 0.1661607150E+03 -0.1678567855E+04 0.1899863739E+02 + 29 0.1661227680E+03 -0.1678268837E+04 0.1899734563E+02 + 29 0.1661578013E+03 -0.1678581213E+04 0.1900140259E+02 + 29 0.1661396385E+03 -0.1678586153E+04 0.1899810553E+02 + 29 0.1661601581E+03 -0.1677525215E+04 0.1899707319E+02 + 29 0.1661785839E+03 -0.1677670949E+04 0.1899826445E+02 + 29 0.1661520660E+03 -0.1678481560E+04 0.1899921748E+02 + 29 0.1661842586E+03 -0.1679073383E+04 0.1900507355E+02 + 29 0.1661306066E+03 -0.1678412526E+04 0.1899805692E+02 + 29 0.1661723115E+03 -0.1678060903E+04 0.1899895356E+02 + 29 0.1661453793E+03 -0.1678753312E+04 0.1900058948E+02 + 29 0.1661388257E+03 -0.1677451678E+04 0.1899587477E+02 + 29 0.1661651369E+03 -0.1678884445E+04 0.1900360118E+02 + 29 0.1661651484E+03 -0.1678456561E+04 0.1900053296E+02 + 29 0.1661897212E+03 -0.1678967119E+04 0.1900278566E+02 + 29 0.1661800224E+03 -0.1678413540E+04 0.1899952275E+02 + 29 0.1661966613E+03 -0.1677557229E+04 0.1899768735E+02 + 29 0.1661844112E+03 -0.1678627033E+04 0.1900224325E+02 + 29 0.1661622516E+03 -0.1678626469E+04 0.1900251335E+02 + 29 0.1661395285E+03 -0.1677914950E+04 0.1899797221E+02 + 29 0.1661853169E+03 -0.1678356743E+04 0.1900079405E+02 + 29 0.1661719821E+03 -0.1678846158E+04 0.1900136423E+02 + 29 0.1661795858E+03 -0.1678293197E+04 0.1900062085E+02 + 29 0.1661639065E+03 -0.1678484810E+04 0.1899976815E+02 + 29 0.1661740079E+03 -0.1678441416E+04 0.1900097820E+02 + 29 0.1661435274E+03 -0.1677998304E+04 0.1899802603E+02 + 29 0.1661584216E+03 -0.1678831047E+04 0.1900106812E+02 + 29 0.1661994097E+03 -0.1678098770E+04 0.1900059468E+02 + 29 0.1661729293E+03 -0.1678939884E+04 0.1900206305E+02 + 29 0.1661697480E+03 -0.1678451494E+04 0.1899866313E+02 + 29 0.1661867251E+03 -0.1678477247E+04 0.1900206591E+02 + 29 0.1661667403E+03 -0.1678843186E+04 0.1900249830E+02 + 29 0.1661493475E+03 -0.1679363814E+04 0.1900312876E+02 + 29 0.1661282911E+03 -0.1677833813E+04 0.1899651956E+02 + 29 0.1661705925E+03 -0.1678285288E+04 0.1900049671E+02 + 29 0.1661854278E+03 -0.1678372253E+04 0.1900128645E+02 + 29 0.1661468749E+03 -0.1678475647E+04 0.1899955965E+02 + 29 0.1661303161E+03 -0.1678048708E+04 0.1899630344E+02 + 29 0.1661391983E+03 -0.1678600625E+04 0.1900068365E+02 + 29 0.1661541626E+03 -0.1677733131E+04 0.1899639326E+02 + 29 0.1661670579E+03 -0.1679038445E+04 0.1900217213E+02 + 29 0.1661671257E+03 -0.1678382843E+04 0.1900050809E+02 + 29 0.1661711017E+03 -0.1678303654E+04 0.1899882451E+02 + 29 0.1661474285E+03 -0.1678475551E+04 0.1899918659E+02 + 29 0.1661854099E+03 -0.1678748770E+04 0.1900146881E+02 + 29 0.1661688509E+03 -0.1678625974E+04 0.1900225092E+02 + 29 0.1661587353E+03 -0.1678247087E+04 0.1899855335E+02 + 29 0.1661299951E+03 -0.1678491953E+04 0.1899806383E+02 + 29 0.1661667210E+03 -0.1678016011E+04 0.1899925176E+02 + 29 0.1661832290E+03 -0.1678763443E+04 0.1900068693E+02 + 29 0.1661586371E+03 -0.1678452339E+04 0.1899998471E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9000000000E+01, Etot,Ep,Ek (eV) = -0.3576777965E+06 -0.3576820399E+06 0.4243439980E+01, SCF = 3 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9000000000E+01 0.45595E+03 0.50000E+03 0.75392E+03 0.10000E+03 0.67852E+04 + TOTAL MOMENTUM + 0.72385E+00 -0.68100E+00 0.30327E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5638607459E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734557E+03 -0.464930E+00 -0.151961E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.464920E+00 0.734727E+03 -0.212062E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.151977E+00 -0.212031E+00 0.734725E+03 + Pressure Internal(Hartree/bohr^3) + -0.4679785330E-02 0.2961987194E-05 0.9681776270E-06 + 0.2961987194E-05 -0.4680869767E-02 0.1350923721E-05 + 0.9681776270E-06 0.1350923721E-05 -0.4680857949E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998544294907905 0.999208007390340 0.004076508678573 1 1 1 + 29 0.165397004089321 0.170584755223113 0.996226264108430 1 1 1 + 29 0.162847613760136 0.997857644042234 0.250620514928544 1 1 1 + 29 0.003046782496712 0.163927014467970 0.254596955409929 1 1 1 + 29 0.996741967825041 0.001235683741019 0.493239864410571 1 1 1 + 29 0.164039388798551 0.164324155436251 0.497654852950709 1 1 1 + 29 0.169737123631984 0.998274760957742 0.744878094533846 1 1 1 + 29 0.002109149202426 0.167715072695380 0.744542924708796 1 1 1 + 29 0.998526686127458 0.330613646957815 0.000910168937638 1 1 1 + 29 0.162476631704348 0.496317409821492 0.005616702099928 1 1 1 + 29 0.170742949065713 0.333624423251436 0.255902304128356 1 1 1 + 29 0.002144294165855 0.503228166954367 0.251843919488677 1 1 1 + 29 0.000734511209377 0.334233537179478 0.505473538726185 1 1 1 + 29 0.164811132582277 0.498101980972113 0.504058175427956 1 1 1 + 29 0.170433637377727 0.333993415285425 0.746803753490581 1 1 1 + 29 0.996383000015517 0.495816136606178 0.750024538526096 1 1 1 + 29 0.999343709471347 0.670388341945120 0.996944962619701 1 1 1 + 29 0.164374352904667 0.830478902849436 0.997821114628374 1 1 1 + 29 0.168384834363640 0.666055802620075 0.255360049562153 1 1 1 + 29 0.997652607516379 0.832650486735552 0.253074556739853 1 1 1 + 29 0.998276169627785 0.665346570239912 0.503083131596956 1 1 1 + 29 0.170809187142484 0.834210624236686 0.498161886360477 1 1 1 + 29 0.162322447585837 0.665132632134254 0.754615857209437 1 1 1 + 29 0.998892301755384 0.835459689771975 0.745099003523189 1 1 1 + 29 0.335179071703272 0.004103802642312 0.002409111027055 1 1 1 + 29 0.503449609405278 0.163627688142412 0.993243751609344 1 1 1 + 29 0.503158218174643 0.996009552351328 0.245407962921478 1 1 1 + 29 0.329698167847542 0.168645569000440 0.253717059865955 1 1 1 + 29 0.334577054080164 0.999800035678844 0.500771928379839 1 1 1 + 29 0.504085336759982 0.168936921391332 0.497393491983218 1 1 1 + 29 0.503258369461999 0.997618898740444 0.744714645874619 1 1 1 + 29 0.334332678938173 0.163012947575271 0.752248330467366 1 1 1 + 29 0.330141532219033 0.328803856296348 0.005771644906455 1 1 1 + 29 0.500673211652525 0.498230757246697 0.003660388119107 1 1 1 + 29 0.502125867433343 0.332842226148844 0.244053716974346 1 1 1 + 29 0.332671812341447 0.500702627558225 0.253644340825121 1 1 1 + 29 0.335256306804754 0.336912674916699 0.496681743179073 1 1 1 + 29 0.497147839865847 0.495618907284411 0.504869816874302 1 1 1 + 29 0.502616395309887 0.336130261362747 0.750619895807887 1 1 1 + 29 0.336364032225466 0.498960560854417 0.753820864341819 1 1 1 + 29 0.336863755621716 0.669545936798289 0.005615761317513 1 1 1 + 29 0.501934727463422 0.833452782289636 0.006199667328145 1 1 1 + 29 0.497273344177776 0.667643286736046 0.252498763739980 1 1 1 + 29 0.334714927364363 0.835025342132442 0.256118392787211 1 1 1 + 29 0.336035494138765 0.663797138371510 0.503324194286207 1 1 1 + 29 0.497570141241592 0.836192524316924 0.496684408336305 1 1 1 + 29 0.496512931868009 0.663567662776587 0.754834266587370 1 1 1 + 29 0.336861432645918 0.834109098710869 0.751223634586290 1 1 1 + 29 0.663548167927394 0.000815222235812 0.994429839858239 1 1 1 + 29 0.833001158484546 0.165755527641748 0.004051288731328 1 1 1 + 29 0.831852255201306 0.002016461729263 0.244451667771911 1 1 1 + 29 0.662745731378212 0.166930057046900 0.248109118189518 1 1 1 + 29 0.668581799567144 0.002045969420914 0.497748641876572 1 1 1 + 29 0.832633998344938 0.166495335726294 0.500422478023053 1 1 1 + 29 0.828985641196869 0.996269241065792 0.747603101287947 1 1 1 + 29 0.666947333218040 0.170122382044381 0.754884595570946 1 1 1 + 29 0.669576990567308 0.330310875605775 0.001511850890517 1 1 1 + 29 0.837239754023623 0.498957109600550 0.002954294231531 1 1 1 + 29 0.828964105907177 0.330566585625175 0.246178882408516 1 1 1 + 29 0.664017884069857 0.501927968043467 0.245891396616216 1 1 1 + 29 0.663014804882726 0.336023039638699 0.506127894136130 1 1 1 + 29 0.835246045255549 0.499611973975376 0.497686414603339 1 1 1 + 29 0.836076236284470 0.336753878819405 0.751538937105734 1 1 1 + 29 0.665138161241565 0.502596458938410 0.744143386841161 1 1 1 + 29 0.669985914583279 0.666226721287887 0.995337726240001 1 1 1 + 29 0.834178699992831 0.834066914889504 0.004594491961589 1 1 1 + 29 0.832467759162473 0.669994943759130 0.249000480625155 1 1 1 + 29 0.663443975059686 0.836447760905322 0.253383152664835 1 1 1 + 29 0.670604570368651 0.663956403727153 0.498298499619367 1 1 1 + 29 0.836707209215797 0.829282616337006 0.499537135390742 1 1 1 + 29 0.832223887360781 0.668816001338411 0.753656138964067 1 1 1 + 29 0.667379357269511 0.836437653080912 0.754949930734179 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001455705092095 -0.000791992609660 0.004076508678573 1 1 1 + 29 0.165397004089321 0.170584755223113 -0.003773735891570 1 1 1 + 29 0.162847613760135 -0.002142355957766 0.250620514928544 1 1 1 + 29 0.003046782496712 0.163927014467970 0.254596955409929 1 1 1 + 29 -0.003258032174959 0.001235683741019 0.493239864410571 1 1 1 + 29 0.164039388798551 0.164324155436251 0.497654852950709 1 1 1 + 29 0.169737123631985 -0.001725239042258 0.744878094533847 1 1 1 + 29 0.002109149202426 0.167715072695380 0.744542924708796 1 1 1 + 29 -0.001473313872542 0.330613646957815 0.000910168937638 1 1 1 + 29 0.162476631704348 0.496317409821492 0.005616702099928 1 1 1 + 29 0.170742949065713 0.333624423251436 0.255902304128356 1 1 1 + 29 0.002144294165856 0.503228166954367 0.251843919488677 1 1 1 + 29 0.000734511209377 0.334233537179478 0.505473538726185 1 1 1 + 29 0.164811132582277 0.498101980972114 0.504058175427956 1 1 1 + 29 0.170433637377727 0.333993415285425 0.746803753490581 1 1 1 + 29 -0.003616999984483 0.495816136606178 0.750024538526096 1 1 1 + 29 -0.000656290528653 0.670388341945120 -0.003055037380298 1 1 1 + 29 0.164374352904667 0.830478902849436 -0.002178885371626 1 1 1 + 29 0.168384834363640 0.666055802620076 0.255360049562153 1 1 1 + 29 -0.002347392483621 0.832650486735552 0.253074556739852 1 1 1 + 29 -0.001723830372215 0.665346570239912 0.503083131596956 1 1 1 + 29 0.170809187142484 0.834210624236686 0.498161886360477 1 1 1 + 29 0.162322447585837 0.665132632134254 0.754615857209437 1 1 1 + 29 -0.001107698244617 0.835459689771975 0.745099003523189 1 1 1 + 29 0.335179071703272 0.004103802642312 0.002409111027054 1 1 1 + 29 0.503449609405279 0.163627688142412 -0.006756248390656 1 1 1 + 29 0.503158218174643 -0.003990447648672 0.245407962921478 1 1 1 + 29 0.329698167847542 0.168645569000441 0.253717059865955 1 1 1 + 29 0.334577054080164 -0.000199964321156 0.500771928379839 1 1 1 + 29 0.504085336759983 0.168936921391332 0.497393491983217 1 1 1 + 29 0.503258369462000 -0.002381101259557 0.744714645874619 1 1 1 + 29 0.334332678938173 0.163012947575271 0.752248330467366 1 1 1 + 29 0.330141532219033 0.328803856296348 0.005771644906455 1 1 1 + 29 0.500673211652524 0.498230757246697 0.003660388119107 1 1 1 + 29 0.502125867433343 0.332842226148844 0.244053716974346 1 1 1 + 29 0.332671812341447 0.500702627558225 0.253644340825120 1 1 1 + 29 0.335256306804754 0.336912674916699 0.496681743179073 1 1 1 + 29 0.497147839865847 0.495618907284410 0.504869816874302 1 1 1 + 29 0.502616395309887 0.336130261362748 0.750619895807887 1 1 1 + 29 0.336364032225466 0.498960560854417 0.753820864341819 1 1 1 + 29 0.336863755621715 0.669545936798289 0.005615761317513 1 1 1 + 29 0.501934727463422 0.833452782289636 0.006199667328145 1 1 1 + 29 0.497273344177776 0.667643286736046 0.252498763739980 1 1 1 + 29 0.334714927364363 0.835025342132442 0.256118392787211 1 1 1 + 29 0.336035494138765 0.663797138371509 0.503324194286207 1 1 1 + 29 0.497570141241592 0.836192524316923 0.496684408336305 1 1 1 + 29 0.496512931868009 0.663567662776587 0.754834266587370 1 1 1 + 29 0.336861432645918 0.834109098710870 0.751223634586290 1 1 1 + 29 0.663548167927394 0.000815222235811 -0.005570160141761 1 1 1 + 29 0.833001158484546 0.165755527641748 0.004051288731328 1 1 1 + 29 0.831852255201306 0.002016461729262 0.244451667771911 1 1 1 + 29 0.662745731378212 0.166930057046900 0.248109118189518 1 1 1 + 29 0.668581799567144 0.002045969420914 0.497748641876572 1 1 1 + 29 0.832633998344938 0.166495335726294 0.500422478023054 1 1 1 + 29 0.828985641196869 -0.003730758934208 0.747603101287947 1 1 1 + 29 0.666947333218040 0.170122382044381 0.754884595570946 1 1 1 + 29 0.669576990567308 0.330310875605775 0.001511850890517 1 1 1 + 29 0.837239754023623 0.498957109600550 0.002954294231531 1 1 1 + 29 0.828964105907177 0.330566585625176 0.246178882408516 1 1 1 + 29 0.664017884069857 0.501927968043467 0.245891396616216 1 1 1 + 29 0.663014804882726 0.336023039638699 0.506127894136130 1 1 1 + 29 0.835246045255549 0.499611973975376 0.497686414603339 1 1 1 + 29 0.836076236284470 0.336753878819405 0.751538937105734 1 1 1 + 29 0.665138161241565 0.502596458938410 0.744143386841161 1 1 1 + 29 0.669985914583279 0.666226721287887 -0.004662273759999 1 1 1 + 29 0.834178699992831 0.834066914889504 0.004594491961589 1 1 1 + 29 0.832467759162473 0.669994943759130 0.249000480625155 1 1 1 + 29 0.663443975059686 0.836447760905322 0.253383152664835 1 1 1 + 29 0.670604570368651 0.663956403727153 0.498298499619367 1 1 1 + 29 0.836707209215797 0.829282616337006 0.499537135390742 1 1 1 + 29 0.832223887360781 0.668816001338411 0.753656138964067 1 1 1 + 29 0.667379357269511 0.836437653080911 0.754949930734179 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.196805813887037 -0.111943613965434 0.477204556291606 + 29 0.075892949081987 0.465945951166397 -0.187999188707698 + 29 -0.438128470222572 -0.046744805323309 0.204818759251739 + 29 0.287121825426293 -0.485206757269944 0.304663603745901 + 29 -0.070945530509590 0.250027695225576 -0.459311325142179 + 29 -0.375110327359706 -0.149195161443255 -0.258577224103728 + 29 0.337869954563848 -0.084392299139206 -0.345664823496893 + 29 0.262927104126474 0.305890849315790 -0.329250599758537 + 29 -0.182943268305287 -0.032035483660103 -0.169170258504974 + 29 -0.316799761374200 -0.266837489912262 0.288091264432041 + 29 0.603681796747801 0.004365435112032 0.115319814218058 + 29 0.226987856893771 0.300053119569930 0.012718900672140 + 29 0.113104134492664 0.139835489528171 0.554195556206883 + 29 -0.180911858157496 -0.297897577458902 -0.009018937618420 + 29 0.109415508501757 0.090264661241221 -0.156060058146442 + 29 -0.350626637539865 -0.426692260375131 -0.184328895784761 + 29 0.012925167122195 0.318622168682631 -0.239837534305026 + 29 -0.286221462069608 -0.332523456384012 -0.175952276214587 + 29 0.091550435336808 -0.132061432426332 0.185406658846772 + 29 -0.302153670381167 0.084018041912295 0.078946825033227 + 29 -0.242643947924096 -0.049733923396866 0.027084552129631 + 29 0.345264066279105 0.225943417719424 -0.237391643549227 + 29 -0.433063663664463 0.051135506139420 0.209124881770502 + 29 -0.148396447888312 -0.066360100727495 -0.146651517325926 + 29 0.230091742389664 0.386352298097586 -0.006369290514309 + 29 0.414696245396013 -0.307495254487323 -0.306584307343356 + 29 0.364065133323828 -0.646505538863373 -0.303906148700509 + 29 -0.420206756994210 0.387185040128295 0.060328412239299 + 29 -0.058635050784007 -0.284189153043067 0.181087320428305 + 29 0.409443652347946 0.171665130518793 -0.155389803903925 + 29 0.206979613600891 -0.228012474779827 -0.119446827596173 + 29 -0.083235510610249 -0.376440521298138 0.339706411080506 + 29 -0.402064445810256 -0.348088126463428 0.347545842010434 + 29 0.069319646055345 -0.094271432423185 0.135312672010545 + 29 0.209872457336871 0.023573005655339 -0.206902081705538 + 29 -0.076815259398989 0.031321145463618 0.258321326127085 + 29 0.016114282140528 0.484768361523597 -0.332237182139840 + 29 -0.304793505383635 -0.486417521328469 0.441704672639440 + 29 0.370010793179321 0.358403118841442 -0.316653963525777 + 29 0.463914081796210 -0.033762517569031 -0.237950744749462 + 29 0.448834930569080 0.241231475432672 0.176380726210185 + 29 0.156186395429638 0.096449880360826 0.413913343161875 + 29 -0.389732065758637 0.155714071963262 -0.063818083379851 + 29 0.249288593206373 0.043468537951313 0.434324339212090 + 29 0.298876841311769 -0.159137653301407 -0.101606430036934 + 29 -0.412518276559934 0.391809201623608 -0.379023573955227 + 29 -0.453947639513218 -0.379886013381153 0.195929549282959 + 29 0.209772781404238 0.133784810880549 -0.127124153894228 + 29 -0.372124455130167 0.065290371640137 -0.296995616800273 + 29 -0.163268678339272 0.088645192461441 0.394741171054597 + 29 0.124286150214826 0.145832889874166 -0.314847524838861 + 29 -0.271769355949300 0.095767325790870 -0.091917340503367 + 29 0.046152573231505 0.141956393137824 -0.077065509298085 + 29 0.110089202791096 -0.229078854821891 -0.004139837716621 + 29 -0.447434215732306 -0.418956818081014 -0.123267608523814 + 29 -0.215608684500453 0.205694022711063 0.412603845912352 + 29 0.164267306511123 -0.456226227362485 0.249058706809137 + 29 0.296417793685921 -0.169174825107486 0.027252350669073 + 29 -0.378665712474779 -0.211739155231280 -0.487475801788529 + 29 -0.237176540522765 0.124218399180159 -0.241190995417163 + 29 -0.497709649605109 0.130564533434812 0.438929343968148 + 29 0.218219575401262 0.048326944883673 0.108299351165444 + 29 0.415585451835336 0.372006028506359 0.050195821784313 + 29 -0.287812626652623 0.146759130002659 -0.473718512191557 + 29 0.327406953813673 -0.036632485458879 -0.321289415922282 + 29 0.181186096158248 -0.096000285393897 0.203537723734375 + 29 -0.014424501514578 0.342756087323293 0.053684786657025 + 29 -0.462460162471082 0.363174848177010 0.099788352485260 + 29 0.506226117276110 -0.304566456317092 -0.105784903905835 + 29 0.480440484194545 -0.393655446892232 0.016264554956528 + 29 -0.145630672576705 0.199752695467695 0.142726697125079 + 29 0.181611134717552 0.511442546409644 0.444162518239007 + Velocity (bohr/fs) + 29 -0.002498092102852 -0.001353230543541 0.004566993776118 + 29 -0.002390628888162 0.006782860927732 -0.004448949650217 + 29 -0.006627365635800 -0.003880703501648 0.000582117370861 + 29 0.005339780708494 -0.004608942419717 0.005364126867178 + 29 -0.005899879537225 0.002053065105363 -0.007866187921496 + 29 -0.004489960049740 -0.004159133043316 -0.002645905190919 + 29 0.005338093390934 -0.003087909982746 -0.005963754423568 + 29 0.003633896820802 0.001658121983709 -0.006386484864064 + 29 -0.002539931438021 -0.004959931463549 0.001255830499803 + 29 -0.007399262698436 -0.006507934077419 0.006613563568885 + 29 0.006957926675452 0.000526837939949 0.007113776365967 + 29 0.003729030484652 0.005650844036058 0.002241925665133 + 29 0.001242900557669 0.001531093012953 0.006210544802040 + 29 -0.003245542517216 -0.003227485128353 0.004963526297201 + 29 0.006808371299437 0.001133082456896 -0.003775867687148 + 29 -0.006337051006446 -0.007307630206133 0.000184167986091 + 29 -0.001210286936283 0.006555464041460 -0.003526855144914 + 29 -0.003950989621957 -0.004946427855822 -0.002508950415272 + 29 0.003067177085152 -0.001005830839379 0.006390721043074 + 29 -0.004047498017167 -0.001325233086658 0.003689662965265 + 29 -0.002953379629879 -0.002371445210645 0.003739193759414 + 29 0.007298058241190 0.001414292353158 -0.002046502879948 + 29 -0.007584322170485 -0.002843575172906 0.005460255370421 + 29 -0.001907179663299 0.003948814691145 -0.005863998238624 + 29 0.003180398992839 0.007181439460722 0.002944720875528 + 29 0.005965032398697 -0.005308740912175 -0.007981216349828 + 29 0.005470713455568 -0.006759989479347 -0.005351123423781 + 29 -0.006294404390356 0.003294353709802 0.004483440272473 + 29 0.002326734196177 -0.000127883025518 0.000788167371356 + 29 0.007134090749382 0.004014382668676 -0.003054929775571 + 29 0.005792001175443 -0.004175044951032 -0.006358141021678 + 29 0.001902757426652 -0.006369992819605 0.002447378697333 + 29 -0.005505857996352 -0.008006300223999 0.006749517837420 + 29 0.001178314145245 -0.003166398509084 0.004360404518971 + 29 0.003718622472525 -0.000918456725508 -0.007094246427532 + 29 -0.001146011381553 0.001260564413143 0.004237985602923 + 29 0.003504618024363 0.006141052691314 -0.003768215677888 + 29 -0.004965887184243 -0.007612841249650 0.005569901794284 + 29 0.004473404533889 0.004822046524388 0.001022726636140 + 29 0.005159526191280 -0.001873806706433 0.004867948183957 + 29 0.006080716109795 0.005063584501131 0.006707005745578 + 29 0.003413235381454 0.000140245994043 0.007223682751394 + 29 -0.004662535511773 0.001657195944614 0.003101808298050 + 29 0.002315374731212 0.003064773193270 0.007110847429349 + 29 0.004694219729660 -0.005124333846417 0.004146176390045 + 29 -0.004096432909304 0.004896855361201 -0.003722498648585 + 29 -0.005993409167037 -0.005344520451355 0.005726708775782 + 29 0.006281598518883 0.001305112027509 0.001600278385350 + 29 -0.005398948410140 0.001437450266403 -0.006551793325413 + 29 -0.000467890273685 -0.001743364813766 0.004611244076476 + 29 -0.002820354257644 0.003569415287844 -0.006514322535044 + 29 -0.006953513854973 0.000405456089868 -0.002226280810142 + 29 0.003476815182707 0.003627993257251 -0.002682825505067 + 29 -0.001378663432359 -0.000118902465617 0.000519203224417 + 29 -0.007585108895774 -0.006471716543188 -0.002818594374171 + 29 0.000696697687104 0.006160715632797 0.005623809902647 + 29 0.005199674756549 -0.005153094238940 0.001633257316334 + 29 0.006900606684236 -0.001767174066050 0.003576424019869 + 29 -0.007676093703757 -0.004890074094405 -0.004253552296112 + 29 -0.004654030197493 0.003428000424236 -0.004815515995034 + 29 -0.006269180904529 0.004813741037332 0.007111524262946 + 29 0.003320436051527 -0.000746440026282 -0.002917453711091 + 29 0.004681409568735 0.005954232689874 0.001837379181975 + 29 -0.002550987261885 0.004625039951638 -0.006745173955555 + 29 0.005805671359963 -0.000769345581474 -0.005413805200282 + 29 0.001398198031307 0.001422663127083 0.005443522069269 + 29 -0.001572197005793 0.005812664341398 -0.001265200026768 + 29 -0.005519488216965 0.005400049111829 0.004044025538465 + 29 0.006775572292653 -0.004699336092059 -0.001978208998599 + 29 0.005774803817634 -0.007090066056480 -0.000585530631050 + 29 -0.001911678360887 0.003768869315776 0.004347705985306 + 29 0.001147570511794 0.005253159479171 0.005664330711086 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459126E+06 + 29 0.1661450855E+03 -0.1678897737E+04 0.1900077693E+02 + 29 0.1661657473E+03 -0.1678374334E+04 0.1899985782E+02 + 29 0.1661669936E+03 -0.1678461038E+04 0.1900000477E+02 + 29 0.1661702029E+03 -0.1678158916E+04 0.1899937806E+02 + 29 0.1661803071E+03 -0.1677964842E+04 0.1899835611E+02 + 29 0.1661885117E+03 -0.1678529360E+04 0.1900162230E+02 + 29 0.1661415747E+03 -0.1678398308E+04 0.1899916765E+02 + 29 0.1661449546E+03 -0.1678643219E+04 0.1899849347E+02 + 29 0.1661739203E+03 -0.1678879559E+04 0.1900193555E+02 + 29 0.1661260701E+03 -0.1677937421E+04 0.1899484537E+02 + 29 0.1661856899E+03 -0.1677922251E+04 0.1899961129E+02 + 29 0.1661546835E+03 -0.1678659172E+04 0.1900031805E+02 + 29 0.1661743345E+03 -0.1678544347E+04 0.1900115854E+02 + 29 0.1661725878E+03 -0.1678568670E+04 0.1900149343E+02 + 29 0.1661684037E+03 -0.1678519242E+04 0.1900018252E+02 + 29 0.1661900884E+03 -0.1677976390E+04 0.1899932335E+02 + 29 0.1661769583E+03 -0.1678469828E+04 0.1900042780E+02 + 29 0.1661337250E+03 -0.1678703125E+04 0.1900092490E+02 + 29 0.1661488896E+03 -0.1678724292E+04 0.1899935107E+02 + 29 0.1661899294E+03 -0.1678703155E+04 0.1900118434E+02 + 29 0.1661758526E+03 -0.1678782812E+04 0.1900145021E+02 + 29 0.1661625635E+03 -0.1678567954E+04 0.1899845390E+02 + 29 0.1661227103E+03 -0.1678337440E+04 0.1899733515E+02 + 29 0.1661572131E+03 -0.1678556447E+04 0.1900125575E+02 + 29 0.1661385568E+03 -0.1678605123E+04 0.1899771958E+02 + 29 0.1661671891E+03 -0.1677718751E+04 0.1899809244E+02 + 29 0.1661865379E+03 -0.1677776343E+04 0.1899893958E+02 + 29 0.1661527536E+03 -0.1678500087E+04 0.1899891813E+02 + 29 0.1661843023E+03 -0.1678994197E+04 0.1900487853E+02 + 29 0.1661296520E+03 -0.1678453279E+04 0.1899798548E+02 + 29 0.1661761189E+03 -0.1678112509E+04 0.1899917707E+02 + 29 0.1661435886E+03 -0.1678728604E+04 0.1900017401E+02 + 29 0.1661452415E+03 -0.1677727694E+04 0.1899729377E+02 + 29 0.1661639712E+03 -0.1678823297E+04 0.1900333587E+02 + 29 0.1661649712E+03 -0.1678451834E+04 0.1900031883E+02 + 29 0.1661894384E+03 -0.1678901497E+04 0.1900233646E+02 + 29 0.1661838985E+03 -0.1678405708E+04 0.1899931452E+02 + 29 0.1662075078E+03 -0.1677711568E+04 0.1899865287E+02 + 29 0.1661856472E+03 -0.1678578929E+04 0.1900185928E+02 + 29 0.1661610677E+03 -0.1678579438E+04 0.1900208601E+02 + 29 0.1661425776E+03 -0.1678030398E+04 0.1899851911E+02 + 29 0.1661881517E+03 -0.1678348859E+04 0.1900066208E+02 + 29 0.1661721401E+03 -0.1678798419E+04 0.1900098413E+02 + 29 0.1661831862E+03 -0.1678282327E+04 0.1900064081E+02 + 29 0.1661648064E+03 -0.1678481475E+04 0.1899961083E+02 + 29 0.1661772910E+03 -0.1678429756E+04 0.1900092057E+02 + 29 0.1661464189E+03 -0.1678102248E+04 0.1899846908E+02 + 29 0.1661566907E+03 -0.1678787612E+04 0.1900060838E+02 + 29 0.1662047510E+03 -0.1678104311E+04 0.1900066796E+02 + 29 0.1661732135E+03 -0.1678881868E+04 0.1900171180E+02 + 29 0.1661723651E+03 -0.1678454430E+04 0.1899858917E+02 + 29 0.1661889516E+03 -0.1678443811E+04 0.1900194289E+02 + 29 0.1661656413E+03 -0.1678790693E+04 0.1900218754E+02 + 29 0.1661449661E+03 -0.1679309223E+04 0.1900275625E+02 + 29 0.1661316809E+03 -0.1677981191E+04 0.1899731575E+02 + 29 0.1661726944E+03 -0.1678292564E+04 0.1900051796E+02 + 29 0.1661888643E+03 -0.1678341287E+04 0.1900118103E+02 + 29 0.1661466234E+03 -0.1678486102E+04 0.1899949600E+02 + 29 0.1661334796E+03 -0.1678174464E+04 0.1899685275E+02 + 29 0.1661375267E+03 -0.1678593918E+04 0.1900058064E+02 + 29 0.1661600425E+03 -0.1677894381E+04 0.1899721297E+02 + 29 0.1661657227E+03 -0.1678985725E+04 0.1900183799E+02 + 29 0.1661696925E+03 -0.1678382829E+04 0.1900058404E+02 + 29 0.1661742689E+03 -0.1678338810E+04 0.1899883467E+02 + 29 0.1661480519E+03 -0.1678490493E+04 0.1899918188E+02 + 29 0.1661871882E+03 -0.1678702747E+04 0.1900129689E+02 + 29 0.1661696625E+03 -0.1678575567E+04 0.1900220202E+02 + 29 0.1661614721E+03 -0.1678284231E+04 0.1899864807E+02 + 29 0.1661300471E+03 -0.1678534460E+04 0.1899797895E+02 + 29 0.1661717385E+03 -0.1678081399E+04 0.1899971956E+02 + 29 0.1661847562E+03 -0.1678721716E+04 0.1900039702E+02 + 29 0.1661606121E+03 -0.1678455265E+04 0.1899985256E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1000000000E+02, Etot,Ep,Ek (eV) = -0.3576782408E+06 -0.3576819094E+06 0.3668531961E+01, SCF = 5 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1000000000E+02 0.39418E+03 0.50000E+03 0.71794E+03 0.10000E+03 0.71794E+04 + TOTAL MOMENTUM + 0.68386E+00 -0.64339E+00 0.28667E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5377509831E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.735383E+03 -0.534951E+00 -0.115824E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.534915E+00 0.735636E+03 -0.182823E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.115802E+00 -0.182827E+00 0.735611E+03 + Pressure Internal(Hartree/bohr^3) + -0.4685044919E-02 0.3408000423E-05 0.7378304172E-06 + 0.3408000423E-05 -0.4686657672E-02 0.1164758025E-05 + 0.7378304172E-06 0.1164758025E-05 -0.4686499604E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998427418245649 0.999144731911340 0.004395787600808 1 1 1 + 29 0.165283308745613 0.170902578826311 0.995912335439727 1 1 1 + 29 0.162536956431541 0.997674270175827 0.250659701433350 1 1 1 + 29 0.003297544785265 0.163712232054370 0.254974643674048 1 1 1 + 29 0.996463181515522 0.001331122276608 0.492686137425941 1 1 1 + 29 0.163829469273347 0.164128317512611 0.497469689935593 1 1 1 + 29 0.169987451412875 0.998129178575664 0.744458259276771 1 1 1 + 29 0.002279329289205 0.167791425462804 0.744092901262847 1 1 1 + 29 0.998407732046743 0.330379082979898 0.001001112926496 1 1 1 + 29 0.162128587288748 0.496011209008128 0.006083280794450 1 1 1 + 29 0.171068097223078 0.333649331627121 0.256406211645492 1 1 1 + 29 0.002319228735300 0.503493563654989 0.252002974928228 1 1 1 + 29 0.000792555897497 0.334305037206346 0.505908711561123 1 1 1 + 29 0.164658762855175 0.497951283539171 0.504410706988666 1 1 1 + 29 0.170755160049418 0.334046421129150 0.746537282462957 1 1 1 + 29 0.996085473809964 0.495473197734595 0.750039547617553 1 1 1 + 29 0.999286327900436 0.670696430801463 0.996697050993482 1 1 1 + 29 0.164189325407735 0.830247077943988 0.997644810045197 1 1 1 + 29 0.168529385292249 0.666009112557033 0.255811881602918 1 1 1 + 29 0.997463122946467 0.832587167161388 0.253335715086904 1 1 1 + 29 0.998138061382761 0.665234660891018 0.503348350527965 1 1 1 + 29 0.171152241938774 0.834275993546187 0.498019062056507 1 1 1 + 29 0.161966455494966 0.664997668720047 0.755001372571101 1 1 1 + 29 0.998803058772505 0.835647078205287 0.744684165390359 1 1 1 + 29 0.335328014060862 0.004441049934983 0.002618268787253 1 1 1 + 29 0.503729077670512 0.163378537554477 0.992680256070883 1 1 1 + 29 0.503414640724364 0.995694073188384 0.245031190031864 1 1 1 + 29 0.329403146637091 0.168798807831950 0.254034775826802 1 1 1 + 29 0.334687604245680 0.999795968045984 0.500825994299295 1 1 1 + 29 0.504420181345082 0.169125750255624 0.497178204393149 1 1 1 + 29 0.503531098517018 0.997422858382976 0.744264435785092 1 1 1 + 29 0.334423331263603 0.162714042397108 0.752418546621592 1 1 1 + 29 0.329883711579910 0.328427295245543 0.006247253868381 1 1 1 + 29 0.500728504991558 0.498081528496850 0.003968581879470 1 1 1 + 29 0.502300428924502 0.332798584510734 0.243552156172890 1 1 1 + 29 0.332618100495973 0.500762079910084 0.253942552781664 1 1 1 + 29 0.335422091995986 0.337199985765223 0.496417662211986 1 1 1 + 29 0.496914900034951 0.495261938032821 0.505260679769121 1 1 1 + 29 0.502825566784351 0.336356017589052 0.750695834126761 1 1 1 + 29 0.336605026371710 0.498872096565846 0.754169009056021 1 1 1 + 29 0.337148461430708 0.669783945499268 0.006090145882450 1 1 1 + 29 0.502095208038232 0.833458747096425 0.006708248866798 1 1 1 + 29 0.497055357641679 0.667720645124651 0.252719677741464 1 1 1 + 29 0.334822787992964 0.835170115271473 0.256618748459567 1 1 1 + 29 0.336255615417375 0.663555680300542 0.503619660136330 1 1 1 + 29 0.497379111488736 0.836421588316131 0.496424063948905 1 1 1 + 29 0.496232394628560 0.663317324372782 0.755238839888058 1 1 1 + 29 0.337157318208958 0.834169943778400 0.751338595488397 1 1 1 + 29 0.663295198833123 0.000882810436141 0.993967740520074 1 1 1 + 29 0.832980150948256 0.165672382667003 0.004374574061595 1 1 1 + 29 0.831717879806287 0.002184407730580 0.243992416188656 1 1 1 + 29 0.662418472658067 0.166948580850836 0.247952003793895 1 1 1 + 29 0.668746058745749 0.002216715412020 0.497558954675758 1 1 1 + 29 0.832567967354085 0.166491308086696 0.500459387634890 1 1 1 + 29 0.828629712288345 0.995965817710551 0.747404258068735 1 1 1 + 29 0.666981819440801 0.170412573887658 0.755279591272127 1 1 1 + 29 0.669821979197662 0.330070132204465 0.001625210243572 1 1 1 + 29 0.837564336034762 0.498874639252815 0.003207953878025 1 1 1 + 29 0.828603389494436 0.330336584274712 0.245881967180026 1 1 1 + 29 0.663799234069039 0.502089370946806 0.245551997336539 1 1 1 + 29 0.662721519275650 0.336249994877828 0.506628249596648 1 1 1 + 29 0.835401699499686 0.499576302092770 0.497478124505264 1 1 1 + 29 0.836294935592972 0.337033134185159 0.751668874731275 1 1 1 + 29 0.665019416654497 0.502814368480394 0.743669408887443 1 1 1 + 29 0.670258449178991 0.666190558835768 0.994956684822814 1 1 1 + 29 0.834243620217440 0.834134930234709 0.004978877734811 1 1 1 + 29 0.832393437009353 0.670267702119036 0.248910081893306 1 1 1 + 29 0.663185931261982 0.836700844644560 0.253669254192177 1 1 1 + 29 0.670921767466742 0.663736080015591 0.498159145017364 1 1 1 + 29 0.836977213216912 0.828949745414724 0.499495389082929 1 1 1 + 29 0.832134412095807 0.668993012078400 0.753963353344929 1 1 1 + 29 0.667432410590684 0.836682747402226 0.755347472825523 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001572581754351 -0.000855268088659 0.004395787600808 1 1 1 + 29 0.165283308745613 0.170902578826311 -0.004087664560273 1 1 1 + 29 0.162536956431541 -0.002325729824173 0.250659701433350 1 1 1 + 29 0.003297544785265 0.163712232054370 0.254974643674048 1 1 1 + 29 -0.003536818484478 0.001331122276608 0.492686137425941 1 1 1 + 29 0.163829469273347 0.164128317512611 0.497469689935593 1 1 1 + 29 0.169987451412875 -0.001870821424336 0.744458259276771 1 1 1 + 29 0.002279329289206 0.167791425462804 0.744092901262847 1 1 1 + 29 -0.001592267953257 0.330379082979898 0.001001112926495 1 1 1 + 29 0.162128587288748 0.496011209008128 0.006083280794449 1 1 1 + 29 0.171068097223078 0.333649331627120 0.256406211645492 1 1 1 + 29 0.002319228735300 0.503493563654989 0.252002974928228 1 1 1 + 29 0.000792555897497 0.334305037206346 0.505908711561123 1 1 1 + 29 0.164658762855175 0.497951283539171 0.504410706988666 1 1 1 + 29 0.170755160049419 0.334046421129150 0.746537282462957 1 1 1 + 29 -0.003914526190035 0.495473197734594 0.750039547617553 1 1 1 + 29 -0.000713672099564 0.670696430801463 -0.003302949006518 1 1 1 + 29 0.164189325407735 0.830247077943988 -0.002355189954802 1 1 1 + 29 0.168529385292249 0.666009112557033 0.255811881602918 1 1 1 + 29 -0.002536877053533 0.832587167161388 0.253335715086904 1 1 1 + 29 -0.001861938617239 0.665234660891018 0.503348350527965 1 1 1 + 29 0.171152241938774 0.834275993546187 0.498019062056507 1 1 1 + 29 0.161966455494966 0.664997668720047 0.755001372571101 1 1 1 + 29 -0.001196941227495 0.835647078205287 0.744684165390359 1 1 1 + 29 0.335328014060862 0.004441049934983 0.002618268787253 1 1 1 + 29 0.503729077670512 0.163378537554477 -0.007319743929117 1 1 1 + 29 0.503414640724364 -0.004305926811616 0.245031190031864 1 1 1 + 29 0.329403146637091 0.168798807831950 0.254034775826802 1 1 1 + 29 0.334687604245680 -0.000204031954016 0.500825994299295 1 1 1 + 29 0.504420181345083 0.169125750255624 0.497178204393149 1 1 1 + 29 0.503531098517019 -0.002577141617025 0.744264435785092 1 1 1 + 29 0.334423331263604 0.162714042397108 0.752418546621593 1 1 1 + 29 0.329883711579910 0.328427295245543 0.006247253868381 1 1 1 + 29 0.500728504991558 0.498081528496850 0.003968581879470 1 1 1 + 29 0.502300428924502 0.332798584510734 0.243552156172890 1 1 1 + 29 0.332618100495972 0.500762079910084 0.253942552781664 1 1 1 + 29 0.335422091995986 0.337199985765223 0.496417662211986 1 1 1 + 29 0.496914900034951 0.495261938032821 0.505260679769121 1 1 1 + 29 0.502825566784351 0.336356017589052 0.750695834126761 1 1 1 + 29 0.336605026371710 0.498872096565846 0.754169009056021 1 1 1 + 29 0.337148461430708 0.669783945499268 0.006090145882451 1 1 1 + 29 0.502095208038232 0.833458747096424 0.006708248866798 1 1 1 + 29 0.497055357641680 0.667720645124651 0.252719677741464 1 1 1 + 29 0.334822787992964 0.835170115271474 0.256618748459567 1 1 1 + 29 0.336255615417375 0.663555680300541 0.503619660136330 1 1 1 + 29 0.497379111488736 0.836421588316131 0.496424063948905 1 1 1 + 29 0.496232394628559 0.663317324372782 0.755238839888057 1 1 1 + 29 0.337157318208958 0.834169943778400 0.751338595488397 1 1 1 + 29 0.663295198833123 0.000882810436140 -0.006032259479926 1 1 1 + 29 0.832980150948256 0.165672382667003 0.004374574061595 1 1 1 + 29 0.831717879806287 0.002184407730580 0.243992416188655 1 1 1 + 29 0.662418472658067 0.166948580850836 0.247952003793895 1 1 1 + 29 0.668746058745749 0.002216715412020 0.497558954675758 1 1 1 + 29 0.832567967354085 0.166491308086697 0.500459387634891 1 1 1 + 29 0.828629712288345 -0.004034182289448 0.747404258068735 1 1 1 + 29 0.666981819440801 0.170412573887658 0.755279591272128 1 1 1 + 29 0.669821979197662 0.330070132204465 0.001625210243572 1 1 1 + 29 0.837564336034762 0.498874639252815 0.003207953878025 1 1 1 + 29 0.828603389494436 0.330336584274712 0.245881967180026 1 1 1 + 29 0.663799234069039 0.502089370946806 0.245551997336538 1 1 1 + 29 0.662721519275650 0.336249994877829 0.506628249596648 1 1 1 + 29 0.835401699499686 0.499576302092770 0.497478124505264 1 1 1 + 29 0.836294935592972 0.337033134185159 0.751668874731276 1 1 1 + 29 0.665019416654497 0.502814368480394 0.743669408887443 1 1 1 + 29 0.670258449178991 0.666190558835768 -0.005043315177185 1 1 1 + 29 0.834243620217439 0.834134930234708 0.004978877734811 1 1 1 + 29 0.832393437009353 0.670267702119036 0.248910081893306 1 1 1 + 29 0.663185931261982 0.836700844644560 0.253669254192176 1 1 1 + 29 0.670921767466742 0.663736080015591 0.498159145017364 1 1 1 + 29 0.836977213216912 0.828949745414724 0.499495389082929 1 1 1 + 29 0.832134412095807 0.668993012078400 0.753963353344928 1 1 1 + 29 0.667432410590684 0.836682747402226 0.755347472825523 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.210441271983582 -0.118763221769761 0.509141388265261 + 29 0.080581680226401 0.500832624274895 -0.202117315570571 + 29 -0.473196961074677 -0.048136567591122 0.218562745851366 + 29 0.310355577919442 -0.522654969132705 0.332240755188474 + 29 -0.072753996175067 0.269897451165545 -0.494672695038814 + 29 -0.401463108543405 -0.158140585619926 -0.278815814640984 + 29 0.362241643715817 -0.090313462087308 -0.372592354808704 + 29 0.279217470127686 0.326366698074228 -0.354615697338038 + 29 -0.193946525826429 -0.036226241842460 -0.180942611893751 + 29 -0.337442944894583 -0.281234136025180 0.308813670993053 + 29 0.649978960775676 0.003599944959329 0.125733536953430 + 29 0.240941731123165 0.317994951671541 0.013550823532254 + 29 0.118252889654314 0.151220452635046 0.593262938238549 + 29 -0.195048436516740 -0.321985033890638 -0.009298588985650 + 29 0.118020431587175 0.098075826142405 -0.170042137785776 + 29 -0.381319632957694 -0.462046042617756 -0.198850000847414 + 29 0.016180366950870 0.345327374890855 -0.257975135455336 + 29 -0.305090204401731 -0.357173379645530 -0.188075833127830 + 29 0.097274409503174 -0.141671665695989 0.199949173670306 + 29 -0.326622569972342 0.088990929238032 0.086148522954216 + 29 -0.260993464859218 -0.051546847408404 0.027913482020112 + 29 0.371611255925201 0.242537851355909 -0.256482405253673 + 29 -0.462815813960628 0.058888105640876 0.226169092391534 + 29 -0.161420976549682 -0.071076924682372 -0.160229179343744 + 29 0.245097928826608 0.411912921431611 -0.007737248445503 + 29 0.444421149570596 -0.332481964508948 -0.325160671243854 + 29 0.388481235735861 -0.694461807984555 -0.327522388428895 + 29 -0.447040741018644 0.414999169809670 0.062432736312784 + 29 -0.063012662046072 -0.306335819342216 0.193789781829527 + 29 0.439170988583448 0.184675532447890 -0.169384862283883 + 29 0.221843312373445 -0.248512222430461 -0.130282017016708 + 29 -0.088103046060067 -0.402959722197910 0.360349072301733 + 29 -0.431678919278440 -0.375733501216977 0.371773330151917 + 29 0.076134329019851 -0.104485168512964 0.147460347279920 + 29 0.226682165504129 0.026033094085323 -0.226760895325278 + 29 -0.082033790035500 0.033614090321158 0.280472031393441 + 29 0.015800122218243 0.519562537979438 -0.356087533001260 + 29 -0.327571282795856 -0.523899694096607 0.473934851577967 + 29 0.394644881105688 0.387098519752420 -0.341687112825542 + 29 0.499304821610549 -0.035358264987165 -0.254513315416732 + 29 0.479752586264967 0.256067401905745 0.188549676800313 + 29 0.168684524818270 0.105960630192547 0.446941467029980 + 29 -0.417805695536830 0.167179616079544 -0.070437685549164 + 29 0.265935067980516 0.048338268707992 0.470156197272044 + 29 0.320930579068643 -0.173222868285252 -0.108383844909276 + 29 -0.440632267510991 0.417444192400006 -0.404686868822361 + 29 -0.483316333430471 -0.403513248521257 0.204880207687162 + 29 0.224325994991942 0.142227409566795 -0.137042277874880 + 29 -0.402162868163205 0.070015114173301 -0.319951468438565 + 29 -0.173918981954072 0.095165602477268 0.423361456697070 + 29 0.132607576351050 0.156209778651849 -0.341293738534759 + 29 -0.294014336568283 0.105087670641856 -0.096168862018177 + 29 0.053076437597234 0.152561155071157 -0.081978765013406 + 29 0.116503969988137 -0.246092324418235 -0.004449727019293 + 29 -0.480470804196174 -0.447177559860626 -0.130595581243647 + 29 -0.232355301441653 0.223313838382623 0.448368739703546 + 29 0.179925252744784 -0.491513261681939 0.266441617781657 + 29 0.317964291062542 -0.182135913825439 0.024843681620076 + 29 -0.403071985628971 -0.227964421039847 -0.524255706772510 + 29 -0.257492694472742 0.134305769859313 -0.260367699823765 + 29 -0.536724424532097 0.140032435992379 0.472215388057127 + 29 0.235804260112161 0.054102474850831 0.116088308612268 + 29 0.451813529132673 0.402759829932975 0.054384928697102 + 29 -0.307685656092835 0.154529067164351 -0.506761765303959 + 29 0.352894976221473 -0.036917301086421 -0.342001196618363 + 29 0.196725500041190 -0.104072438301241 0.221535766530728 + 29 -0.014929361516164 0.371563542010243 0.057965856887128 + 29 -0.501810753380793 0.392499506229245 0.105927656864258 + 29 0.538411694235380 -0.324455251924451 -0.108362667703999 + 29 0.518377696783432 -0.423903565785815 0.014269076265411 + 29 -0.157862809433258 0.214886382213857 0.155477544829744 + 29 0.192727623248977 0.550405617521860 0.475351744150926 + Velocity (bohr/fs) + 29 -0.002304273663291 -0.001246828920264 0.004178915226222 + 29 -0.002281359762799 0.006275994524352 -0.004150536471010 + 29 -0.006136763961136 -0.003654647052270 0.000491119692858 + 29 0.004963581335803 -0.004215561312594 0.004981091112703 + 29 -0.005556279943925 0.001867929974111 -0.007301697122067 + 29 -0.004135375564284 -0.003888163788746 -0.002425821434299 + 29 0.004947666011684 -0.002894192416644 -0.005536483961526 + 29 0.003358968652262 0.001478971792391 -0.005940830433878 + 29 -0.002348054280499 -0.004678404422635 0.001235812007713 + 29 -0.006902200939593 -0.006074566793051 0.006167589859638 + 29 0.006401431029535 0.000496834754812 0.006690022938416 + 29 0.003459240398550 0.005254715736792 0.002115313118500 + 29 0.001142458706705 0.001406516912503 0.005709853946305 + 29 -0.003015099362746 -0.002963997783969 0.004693882510147 + 29 0.006403266312369 0.001044665120299 -0.003523298212199 + 29 -0.005887398933592 -0.006782874423087 0.000227533132693 + 29 -0.001147975930135 0.006103321781012 -0.003263982764814 + 29 -0.003651811814456 -0.004578932573229 -0.002320566845685 + 29 0.002872626476186 -0.000912477155102 0.005986485436369 + 29 -0.003737800263972 -0.001276697269404 0.003464286224083 + 29 -0.002721143903599 -0.002227263532248 0.003526462618242 + 29 0.006797807409008 0.001271365459102 -0.001865362527989 + 29 -0.007043396201225 -0.002702985181345 0.005100078608699 + 29 -0.001759361194738 0.003751438389218 -0.005499597722233 + 29 0.002939682842214 0.006676227674608 0.002785200757118 + 29 0.005518037640529 -0.004928313765913 -0.007455379376318 + 29 0.005065696977698 -0.006202166823468 -0.004969564818614 + 29 -0.005828212489812 0.003001762770561 0.004220439694772 + 29 0.002216109657570 -0.000038474033712 0.000692637732153 + 29 0.006624450315388 0.003744513869169 -0.002842081743647 + 29 0.005414534388670 -0.003879596170560 -0.005974616122467 + 29 0.001822317119562 -0.005911912970600 0.002215485852816 + 29 -0.005087584784171 -0.007466240205918 0.006279007953995 + 29 0.001093400255041 -0.002965020823337 0.004081824777818 + 29 0.003453780907256 -0.000875010121044 -0.006644689219282 + 29 -0.001060999960526 0.001182374692451 0.003930396819059 + 29 0.003307971865865 0.005664143359872 -0.003465524966844 + 29 -0.004605324287607 -0.007054383808800 0.005136689459260 + 29 0.004121390836505 0.004453585871645 0.001058498603669 + 29 0.004742180095682 -0.001761402788284 0.004669703516328 + 29 0.005617684101274 0.004716509619732 0.006288275053646 + 29 0.003180724450787 0.000104312589648 0.006707421225162 + 29 -0.004294166544039 0.001521262045751 0.002950437920311 + 29 0.002116510545896 0.002883891330871 0.006594686695467 + 29 0.004350307196170 -0.004796941305147 0.003948100126297 + 29 -0.003752744643864 0.004515396918055 -0.003409005896942 + 29 -0.005533954443519 -0.004942119492894 0.005356731296884 + 29 0.005876546089946 0.001195027766354 0.001549378283768 + 29 -0.004994834011978 0.001339741376969 -0.006106410615253 + 29 -0.000395183424769 -0.001673405842835 0.004244213814713 + 29 -0.002701530472858 0.003331524679597 -0.006065525962102 + 29 -0.006493239626401 0.000355195612693 -0.002077947989764 + 29 0.003272301330852 0.003387940214249 -0.002513508004992 + 29 -0.001334674094907 -0.000046081270715 0.000491928636647 + 29 -0.007039671261793 -0.005995956163160 -0.002628601239649 + 29 0.000720995177704 0.005763002752527 0.005195268921118 + 29 0.004866499599043 -0.004738260712555 0.001471761826286 + 29 0.006436452954452 -0.001621243942103 0.003373024082246 + 29 -0.007146061177564 -0.004560550785007 -0.003879120822135 + 29 -0.004329782175263 0.003203937134667 -0.004481450810923 + 29 -0.005781044732849 0.004511999258459 0.006594396556989 + 29 0.003074993539852 -0.000719797244902 -0.002788769426997 + 29 0.004303653118274 0.005519599748902 0.001722025222354 + 29 -0.002328001382667 0.004329364190558 -0.006238462507448 + 29 0.005392366060288 -0.000716892299017 -0.005024363416206 + 29 0.001268790926808 0.001372560452102 0.005085689024369 + 29 -0.001481882028688 0.005394229060638 -0.001211395099331 + 29 -0.005082255027740 0.004998471416916 0.003793547767814 + 29 0.006258241906339 -0.004353857308744 -0.001839844088514 + 29 0.005318748752245 -0.006587173124011 -0.000557680503749 + 29 -0.001764495562947 0.003504330089001 0.004067669514387 + 29 0.001032406330531 0.004816916806037 0.005225399255334 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459168E+06 + 29 0.1661483071E+03 -0.1679089622E+04 0.1900146852E+02 + 29 0.1661672996E+03 -0.1678318760E+04 0.1899975131E+02 + 29 0.1661684719E+03 -0.1678470270E+04 0.1899997866E+02 + 29 0.1661699972E+03 -0.1678023308E+04 0.1899871461E+02 + 29 0.1661785049E+03 -0.1677709853E+04 0.1899715596E+02 + 29 0.1661944874E+03 -0.1678614926E+04 0.1900221452E+02 + 29 0.1661389465E+03 -0.1678323955E+04 0.1899861478E+02 + 29 0.1661446941E+03 -0.1678671126E+04 0.1899832493E+02 + 29 0.1661816435E+03 -0.1679100395E+04 0.1900327144E+02 + 29 0.1661173592E+03 -0.1677467310E+04 0.1899251108E+02 + 29 0.1661864270E+03 -0.1677679978E+04 0.1899876298E+02 + 29 0.1661569590E+03 -0.1678733285E+04 0.1900065488E+02 + 29 0.1661785039E+03 -0.1678626790E+04 0.1900154368E+02 + 29 0.1661761617E+03 -0.1678663483E+04 0.1900200687E+02 + 29 0.1661712879E+03 -0.1678556730E+04 0.1900051009E+02 + 29 0.1661901744E+03 -0.1677754878E+04 0.1899836013E+02 + 29 0.1661802350E+03 -0.1678494942E+04 0.1900057237E+02 + 29 0.1661346385E+03 -0.1678801742E+04 0.1900134698E+02 + 29 0.1661499945E+03 -0.1678814196E+04 0.1899955833E+02 + 29 0.1661959417E+03 -0.1678870357E+04 0.1900184885E+02 + 29 0.1661812137E+03 -0.1678977612E+04 0.1900223726E+02 + 29 0.1661635139E+03 -0.1678577530E+04 0.1899822883E+02 + 29 0.1661183166E+03 -0.1678162474E+04 0.1899644673E+02 + 29 0.1661589903E+03 -0.1678633084E+04 0.1900168963E+02 + 29 0.1661386427E+03 -0.1678589770E+04 0.1899760283E+02 + 29 0.1661633504E+03 -0.1677299844E+04 0.1899651234E+02 + 29 0.1661865079E+03 -0.1677467313E+04 0.1899776933E+02 + 29 0.1661548076E+03 -0.1678464446E+04 0.1899901968E+02 + 29 0.1661945195E+03 -0.1679335246E+04 0.1900678909E+02 + 29 0.1661272012E+03 -0.1678373491E+04 0.1899750837E+02 + 29 0.1661758609E+03 -0.1677951397E+04 0.1899859597E+02 + 29 0.1661461878E+03 -0.1678820438E+04 0.1900073451E+02 + 29 0.1661378170E+03 -0.1677224741E+04 0.1899509126E+02 + 29 0.1661699517E+03 -0.1679027919E+04 0.1900462117E+02 + 29 0.1661680876E+03 -0.1678467535E+04 0.1900068982E+02 + 29 0.1661989578E+03 -0.1679149922E+04 0.1900375387E+02 + 29 0.1661881586E+03 -0.1678380958E+04 0.1899933121E+02 + 29 0.1662077343E+03 -0.1677342431E+04 0.1899716190E+02 + 29 0.1661938163E+03 -0.1678688110E+04 0.1900285157E+02 + 29 0.1661661126E+03 -0.1678676346E+04 0.1900309974E+02 + 29 0.1661375121E+03 -0.1677750106E+04 0.1899726905E+02 + 29 0.1661930306E+03 -0.1678332408E+04 0.1900091778E+02 + 29 0.1661780564E+03 -0.1678968548E+04 0.1900185229E+02 + 29 0.1661859104E+03 -0.1678241581E+04 0.1900057332E+02 + 29 0.1661656832E+03 -0.1678481407E+04 0.1899960009E+02 + 29 0.1661811377E+03 -0.1678431260E+04 0.1900110772E+02 + 29 0.1661435787E+03 -0.1677866661E+04 0.1899751143E+02 + 29 0.1661599052E+03 -0.1678927216E+04 0.1900128903E+02 + 29 0.1662104091E+03 -0.1678014461E+04 0.1900069708E+02 + 29 0.1661802945E+03 -0.1679109392E+04 0.1900286815E+02 + 29 0.1661736913E+03 -0.1678456457E+04 0.1899841553E+02 + 29 0.1661945346E+03 -0.1678493531E+04 0.1900255683E+02 + 29 0.1661718154E+03 -0.1678980013E+04 0.1900334147E+02 + 29 0.1661525388E+03 -0.1679705194E+04 0.1900465560E+02 + 29 0.1661249972E+03 -0.1677674139E+04 0.1899568468E+02 + 29 0.1661749296E+03 -0.1678236027E+04 0.1900052858E+02 + 29 0.1661943760E+03 -0.1678359096E+04 0.1900154119E+02 + 29 0.1661459178E+03 -0.1678478214E+04 0.1899936090E+02 + 29 0.1661277471E+03 -0.1677925345E+04 0.1899540031E+02 + 29 0.1661374399E+03 -0.1678637840E+04 0.1900081046E+02 + 29 0.1661560112E+03 -0.1677541891E+04 0.1899554665E+02 + 29 0.1661719321E+03 -0.1679249439E+04 0.1900306338E+02 + 29 0.1661712480E+03 -0.1678360762E+04 0.1900049168E+02 + 29 0.1661762348E+03 -0.1678253971E+04 0.1899851858E+02 + 29 0.1661474626E+03 -0.1678470199E+04 0.1899895222E+02 + 29 0.1661928431E+03 -0.1678860801E+04 0.1900198860E+02 + 29 0.1661733267E+03 -0.1678705793E+04 0.1900281438E+02 + 29 0.1661614337E+03 -0.1678176554E+04 0.1899815082E+02 + 29 0.1661283055E+03 -0.1678471591E+04 0.1899757798E+02 + 29 0.1661710269E+03 -0.1677900311E+04 0.1899893109E+02 + 29 0.1661906798E+03 -0.1678879973E+04 0.1900106349E+02 + 29 0.1661636161E+03 -0.1678435078E+04 0.1899996747E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1100000000E+02, Etot,Ep,Ek (eV) = -0.3576786077E+06 -0.3576817809E+06 0.3173239742E+01, SCF = 4 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1100000000E+02 0.34096E+03 0.50000E+03 0.68367E+03 0.10000E+03 0.75204E+04 + TOTAL MOMENTUM + 0.64776E+00 -0.60952E+00 0.27171E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4985100102E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.735584E+03 -0.572442E+00 -0.105259E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.572417E+00 0.735853E+03 -0.178422E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.105280E+00 -0.178454E+00 0.735851E+03 + Pressure Internal(Hartree/bohr^3) + -0.4686330958E-02 0.3646887372E-05 0.6706619628E-06 + 0.3646887372E-05 -0.4688044363E-02 0.1136809333E-05 + 0.6706619628E-06 0.1136809333E-05 -0.4688031771E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998319665106523 0.999086461526592 0.004687574702682 1 1 1 + 29 0.165174608026491 0.171196564239523 0.995619347795951 1 1 1 + 29 0.162249377495200 0.997501374448674 0.250692329392784 1 1 1 + 29 0.003530652232918 0.163516064711677 0.255325320398734 1 1 1 + 29 0.996200319460912 0.001417777016555 0.492172166506189 1 1 1 + 29 0.163636255869315 0.163945121698410 0.497300134805255 1 1 1 + 29 0.170219441878820 0.997992623519786 0.744068516674816 1 1 1 + 29 0.002436594884432 0.167859248773624 0.743674220885767 1 1 1 + 29 0.998297788416624 0.330157577406276 0.001090876774294 1 1 1 + 29 0.161803777585127 0.495725236784955 0.006518564044916 1 1 1 + 29 0.171366986133719 0.333672856687998 0.256880559368501 1 1 1 + 29 0.002481514738237 0.503740417634951 0.252153233247654 1 1 1 + 29 0.000845882647789 0.334370650066601 0.506308467783209 1 1 1 + 29 0.164517208652238 0.497813038628105 0.504744543053964 1 1 1 + 29 0.171057853356434 0.334095253414386 0.746288555714668 1 1 1 + 29 0.995809072849584 0.495154914912450 0.750057809784118 1 1 1 + 29 0.999231800191956 0.670983318132748 0.996467683502303 1 1 1 + 29 0.164018359701415 0.830032530211129 0.997481787439544 1 1 1 + 29 0.168664869467573 0.665966850702002 0.256235429333208 1 1 1 + 29 0.997288231815577 0.832526029185817 0.253581125429268 1 1 1 + 29 0.998010901650142 0.665129447693730 0.503598792091281 1 1 1 + 29 0.171471864563331 0.834334562020254 0.497889121874530 1 1 1 + 29 0.161635829188492 0.664869134341394 0.755361621262870 1 1 1 + 29 0.998720792198152 0.835825394971705 0.744294819391088 1 1 1 + 29 0.335465643729630 0.004754627984986 0.002816379770464 1 1 1 + 29 0.503987529756908 0.163147256429799 0.992153581364893 1 1 1 + 29 0.503652042551534 0.995404940354113 0.244681283376460 1 1 1 + 29 0.329130010412575 0.168938192826199 0.254334197846666 1 1 1 + 29 0.334793089302087 0.999796285076349 0.500873210019265 1 1 1 + 29 0.504731114638849 0.169301951561187 0.496977905761132 1 1 1 + 29 0.503786199903182 0.997240700208248 0.743841001705763 1 1 1 + 29 0.334510325690441 0.162436630683086 0.752572292083781 1 1 1 + 29 0.329645574131334 0.328076017376326 0.006689799072809 1 1 1 + 29 0.500779800677098 0.497941715172724 0.004257256996092 1 1 1 + 29 0.502462555792704 0.332756926666917 0.243082090702249 1 1 1 + 29 0.332568381827010 0.500817890166376 0.254219066998631 1 1 1 + 29 0.335578781116309 0.337464838237486 0.496174993353268 1 1 1 + 29 0.496698894457798 0.494931217771188 0.505620934385673 1 1 1 + 29 0.503018164951996 0.336564414703872 0.750774675816156 1 1 1 + 29 0.336826318884373 0.498788852274491 0.754503696370472 1 1 1 + 29 0.337411389908388 0.670005720996656 0.006535270574705 1 1 1 + 29 0.502244797188651 0.833462951097564 0.007180466650027 1 1 1 + 29 0.496854731669525 0.667791585437121 0.252930194451479 1 1 1 + 29 0.334921253267019 0.835306475379408 0.257082707390665 1 1 1 + 29 0.336459579462046 0.663329513371155 0.503901509143379 1 1 1 + 29 0.497204308702941 0.836632703245764 0.496185923067560 1 1 1 + 29 0.495973459882842 0.663085885226560 0.755617559934712 1 1 1 + 29 0.337434301833299 0.834225594791208 0.751450193962695 1 1 1 + 29 0.663061251555472 0.000945825576988 0.993536923908946 1 1 1 + 29 0.832962634425694 0.165592397355577 0.004671903106310 1 1 1 + 29 0.831588899219240 0.002341232063185 0.243564730221579 1 1 1 + 29 0.662112744441444 0.166964682934095 0.247805268183554 1 1 1 + 29 0.668900796572456 0.002376239366513 0.497381101675340 1 1 1 + 29 0.832503888982658 0.166490843539948 0.500494410775901 1 1 1 + 29 0.828299385921499 0.995684731307476 0.747218731464314 1 1 1 + 29 0.667017618708060 0.170684182573670 0.755644278922234 1 1 1 + 29 0.670051396388010 0.329848971023992 0.001727060723438 1 1 1 + 29 0.837867205168769 0.498799064264829 0.003447518023731 1 1 1 + 29 0.828267479317831 0.330122004917012 0.245611654118517 1 1 1 + 29 0.663595799607603 0.502240300633847 0.245236092026143 1 1 1 + 29 0.662451245549125 0.336462887350110 0.507092166313797 1 1 1 + 29 0.835545807909227 0.499541805264631 0.497278624027637 1 1 1 + 29 0.836495773581873 0.337291951451599 0.751790741951986 1 1 1 + 29 0.664911218367315 0.503018502653845 0.743231161472947 1 1 1 + 29 0.670511583967258 0.666156835762870 0.994603033715693 1 1 1 + 29 0.834302386800707 0.834200717565224 0.005338151883780 1 1 1 + 29 0.832323299382769 0.670520794755824 0.248823343175147 1 1 1 + 29 0.662948536537935 0.836935031866007 0.253937867950084 1 1 1 + 29 0.671214648788943 0.663531972324717 0.498029466592544 1 1 1 + 29 0.837225702090515 0.828640472387663 0.499455588005906 1 1 1 + 29 0.832051877284826 0.669157617433933 0.754250937973616 1 1 1 + 29 0.667480000362676 0.836907225372888 0.755714019923474 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001680334893477 -0.000913538473408 0.004687574702682 1 1 1 + 29 0.165174608026491 0.171196564239523 -0.004380652204049 1 1 1 + 29 0.162249377495200 -0.002498625551326 0.250692329392784 1 1 1 + 29 0.003530652232918 0.163516064711677 0.255325320398734 1 1 1 + 29 -0.003799680539087 0.001417777016554 0.492172166506189 1 1 1 + 29 0.163636255869315 0.163945121698410 0.497300134805255 1 1 1 + 29 0.170219441878820 -0.002007376480214 0.744068516674817 1 1 1 + 29 0.002436594884432 0.167859248773624 0.743674220885767 1 1 1 + 29 -0.001702211583376 0.330157577406276 0.001090876774294 1 1 1 + 29 0.161803777585127 0.495725236784955 0.006518564044916 1 1 1 + 29 0.171366986133719 0.333672856687998 0.256880559368501 1 1 1 + 29 0.002481514738237 0.503740417634951 0.252153233247654 1 1 1 + 29 0.000845882647788 0.334370650066601 0.506308467783208 1 1 1 + 29 0.164517208652238 0.497813038628105 0.504744543053964 1 1 1 + 29 0.171057853356435 0.334095253414386 0.746288555714668 1 1 1 + 29 -0.004190927150416 0.495154914912449 0.750057809784119 1 1 1 + 29 -0.000768199808044 0.670983318132748 -0.003532316497697 1 1 1 + 29 0.164018359701415 0.830032530211129 -0.002518212560456 1 1 1 + 29 0.168664869467573 0.665966850702002 0.256235429333208 1 1 1 + 29 -0.002711768184423 0.832526029185817 0.253581125429268 1 1 1 + 29 -0.001989098349858 0.665129447693730 0.503598792091281 1 1 1 + 29 0.171471864563331 0.834334562020254 0.497889121874529 1 1 1 + 29 0.161635829188491 0.664869134341394 0.755361621262870 1 1 1 + 29 -0.001279207801849 0.835825394971705 0.744294819391088 1 1 1 + 29 0.335465643729630 0.004754627984986 0.002816379770464 1 1 1 + 29 0.503987529756908 0.163147256429800 -0.007846418635107 1 1 1 + 29 0.503652042551534 -0.004595059645886 0.244681283376460 1 1 1 + 29 0.329130010412575 0.168938192826199 0.254334197846667 1 1 1 + 29 0.334793089302087 -0.000203714923651 0.500873210019265 1 1 1 + 29 0.504731114638849 0.169301951561187 0.496977905761132 1 1 1 + 29 0.503786199903183 -0.002759299791752 0.743841001705763 1 1 1 + 29 0.334510325690441 0.162436630683086 0.752572292083781 1 1 1 + 29 0.329645574131334 0.328076017376327 0.006689799072809 1 1 1 + 29 0.500779800677098 0.497941715172724 0.004257256996091 1 1 1 + 29 0.502462555792704 0.332756926666916 0.243082090702249 1 1 1 + 29 0.332568381827010 0.500817890166376 0.254219066998631 1 1 1 + 29 0.335578781116309 0.337464838237486 0.496174993353269 1 1 1 + 29 0.496698894457798 0.494931217771188 0.505620934385673 1 1 1 + 29 0.503018164951996 0.336564414703872 0.750774675816156 1 1 1 + 29 0.336826318884373 0.498788852274491 0.754503696370472 1 1 1 + 29 0.337411389908388 0.670005720996656 0.006535270574706 1 1 1 + 29 0.502244797188651 0.833462951097564 0.007180466650027 1 1 1 + 29 0.496854731669525 0.667791585437121 0.252930194451479 1 1 1 + 29 0.334921253267020 0.835306475379408 0.257082707390665 1 1 1 + 29 0.336459579462046 0.663329513371154 0.503901509143379 1 1 1 + 29 0.497204308702942 0.836632703245763 0.496185923067560 1 1 1 + 29 0.495973459882842 0.663085885226560 0.755617559934712 1 1 1 + 29 0.337434301833300 0.834225594791209 0.751450193962695 1 1 1 + 29 0.663061251555472 0.000945825576988 -0.006463076091054 1 1 1 + 29 0.832962634425694 0.165592397355577 0.004671903106310 1 1 1 + 29 0.831588899219240 0.002341232063185 0.243564730221579 1 1 1 + 29 0.662112744441444 0.166964682934095 0.247805268183554 1 1 1 + 29 0.668900796572456 0.002376239366513 0.497381101675340 1 1 1 + 29 0.832503888982658 0.166490843539948 0.500494410775902 1 1 1 + 29 0.828299385921499 -0.004315268692524 0.747218731464314 1 1 1 + 29 0.667017618708060 0.170684182573669 0.755644278922234 1 1 1 + 29 0.670051396388011 0.329848971023992 0.001727060723438 1 1 1 + 29 0.837867205168769 0.498799064264830 0.003447518023731 1 1 1 + 29 0.828267479317832 0.330122004917013 0.245611654118517 1 1 1 + 29 0.663595799607603 0.502240300633847 0.245236092026143 1 1 1 + 29 0.662451245549125 0.336462887350110 0.507092166313797 1 1 1 + 29 0.835545807909227 0.499541805264630 0.497278624027637 1 1 1 + 29 0.836495773581873 0.337291951451599 0.751790741951986 1 1 1 + 29 0.664911218367315 0.503018502653845 0.743231161472947 1 1 1 + 29 0.670511583967258 0.666156835762871 -0.005396966284306 1 1 1 + 29 0.834302386800706 0.834200717565224 0.005338151883780 1 1 1 + 29 0.832323299382769 0.670520794755824 0.248823343175147 1 1 1 + 29 0.662948536537934 0.836935031866007 0.253937867950083 1 1 1 + 29 0.671214648788942 0.663531972324717 0.498029466592544 1 1 1 + 29 0.837225702090515 0.828640472387663 0.499455588005906 1 1 1 + 29 0.832051877284826 0.669157617433933 0.754250937973616 1 1 1 + 29 0.667480000362676 0.836907225372888 0.755714019923474 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.222554201571606 -0.124243982759837 0.536708219085945 + 29 0.085097304533656 0.533011514619546 -0.214579242111463 + 29 -0.505864897780731 -0.049126530143361 0.230499419823166 + 29 0.332356927457102 -0.556743533866942 0.358321735542631 + 29 -0.074427401074275 0.287464295854360 -0.527525804140621 + 29 -0.425600603922771 -0.165873552773296 -0.297770210385447 + 29 0.383500659240905 -0.095667353152952 -0.397054024516395 + 29 0.293773521882065 0.343602108994478 -0.377572176594865 + 29 -0.202565548638947 -0.039774187868871 -0.190794570541739 + 29 -0.355839938491607 -0.294057350893737 0.327430598207551 + 29 0.692347202941397 0.002540989698638 0.134958640612152 + 29 0.253599429011794 0.332818873492166 0.013381678164088 + 29 0.122466540195262 0.161934693110994 0.628004408403551 + 29 -0.208241430051521 -0.344261491749982 -0.008578538340256 + 29 0.126559939561967 0.105873141353974 -0.182481342595967 + 29 -0.409919369236009 -0.495241777683154 -0.211137690182298 + 29 0.020429831121019 0.369058061377309 -0.275131964787275 + 29 -0.321184240265807 -0.379654909122787 -0.198856136032545 + 29 0.102839532250657 -0.150566688087256 0.212778584681854 + 29 -0.349304503561406 0.093866795065466 0.093829458319288 + 29 -0.277456008975978 -0.052844798615180 0.029183404310395 + 29 0.395179618517851 0.257339911034253 -0.273792216287268 + 29 -0.489236759919261 0.065571377921566 0.242828332304413 + 29 -0.173390322672208 -0.074473865800882 -0.173659752636392 + 29 0.259047277859159 0.435339698784874 -0.008633996354238 + 29 0.471379641049047 -0.356199020935154 -0.342202393000356 + 29 0.410827938943334 -0.738443448247567 -0.350244219946410 + 29 -0.470364313901652 0.440404721668154 0.063391692090135 + 29 -0.066119211993187 -0.326019819899725 0.204637250494087 + 29 0.466664094140537 0.196839321837117 -0.182933460429250 + 29 0.236296982682321 -0.267585494601601 -0.140243461499402 + 29 -0.091607363651746 -0.426581363839916 0.379125871264199 + 29 -0.458877446469353 -0.401825595789978 0.394543575432536 + 29 0.081998165093941 -0.114611574846057 0.158469323776731 + 29 0.242015399215577 0.027341810662980 -0.245710203652157 + 29 -0.087271474335910 0.035011570559890 0.300502087729285 + 29 0.015874300946679 0.550938906738861 -0.377800082913762 + 29 -0.348170683016357 -0.559309491679859 0.503810191860454 + 29 0.416500584447104 0.413084356768190 -0.364252982811363 + 29 0.531113224308016 -0.036335509226660 -0.268007006468309 + 29 0.507211525583672 0.268744050154160 0.198931950586232 + 29 0.180120970763478 0.115013827445329 0.477779664958254 + 29 -0.442919872319851 0.177749195348142 -0.076399470381034 + 29 0.281020226560631 0.053188802423619 0.502686795944322 + 29 0.341043862906506 -0.186939486798566 -0.113513411526708 + 29 -0.464989253673917 0.440095616406471 -0.427283835695049 + 29 -0.509455593832652 -0.424734204668034 0.212060078329105 + 29 0.237714964172219 0.148915645621205 -0.145127707833027 + 29 -0.430829328008650 0.074491886848779 -0.341487917724163 + 29 -0.183560105909485 0.100508745538404 0.449064609228698 + 29 0.139588163285436 0.165212730390872 -0.365788188726985 + 29 -0.315891875010905 0.114104106668678 -0.099891265574472 + 29 0.059852795939935 0.161526646168226 -0.086125330094517 + 29 0.121717859099272 -0.261317659280789 -0.004881769098333 + 29 -0.510969240386516 -0.473461559448147 -0.137443880454604 + 29 -0.248056716688188 0.239696523364114 0.482339545887854 + 29 0.194472281627521 -0.523888026661787 0.282018760610150 + 29 0.337666188621308 -0.194244027552444 0.021828690391465 + 29 -0.425209131355512 -0.243005050881702 -0.557553831551263 + 29 -0.276559990819090 0.143064144203046 -0.277588237153477 + 29 -0.573604322990038 0.149226387020654 0.502848824023215 + 29 0.251438358271765 0.058868642718492 0.122800641453742 + 29 0.485108005477233 0.431802508612497 0.058361035533730 + 29 -0.325821976131096 0.160952185147014 -0.537079285310128 + 29 0.375894308715672 -0.036974412026354 -0.360836850130474 + 29 0.210478414554045 -0.110876938436504 0.238382672155187 + 29 -0.015993401412160 0.398559306324260 0.061773865097835 + 29 -0.539018955007523 0.420219578607201 0.111678178164472 + 29 0.565689905254953 -0.342237082528588 -0.109322082980652 + 29 0.553396319036272 -0.450935038555343 0.012100633462155 + 29 -0.169690554146778 0.228475774779842 0.167879100546166 + 29 0.202096004251938 0.586411141014645 0.502965878206619 + Velocity (bohr/fs) + 29 -0.002123112966984 -0.001147586258528 0.003813964845230 + 29 -0.002185038184009 0.005802903483829 -0.003874969467267 + 29 -0.005678617501741 -0.003449675509025 0.000402663934339 + 29 0.004613861475287 -0.003844004858067 0.004623769324798 + 29 -0.005244751496427 0.001692244446438 -0.006776520016390 + 29 -0.003803271211587 -0.003639284884415 -0.002218234990444 + 29 0.004584385576796 -0.002716649147582 -0.005139029278695 + 29 0.003103018269447 0.001307922840672 -0.005527434534719 + 29 -0.002169697917942 -0.004422792249025 0.001223030539135 + 29 -0.006443896188743 -0.005676087080165 0.005755723252991 + 29 0.005878674059660 0.000469959038145 0.006303265402375 + 29 0.003208999090648 0.004888618205581 0.002000777688994 + 29 0.001049001226663 0.001289111679084 0.005240225644829 + 29 -0.002800864892747 -0.002715702393150 0.004450575173028 + 29 0.006033776319093 0.000961465905913 -0.003289543288452 + 29 -0.005468551213025 -0.006293935039862 0.000272896155302 + 29 -0.001092974498777 0.005683903815375 -0.003018578585443 + 29 -0.003373082004976 -0.004236206983056 -0.002144988330223 + 29 0.002694238051624 -0.000823865567425 0.005615329623842 + 29 -0.003447630656819 -0.001235386922813 0.003257727448930 + 29 -0.002503420239605 -0.002096043980118 0.003333815231362 + 29 0.006334699840203 0.001134951202174 -0.001693595718739 + 29 -0.006541545456317 -0.002578825647599 0.004767480047517 + 29 -0.001620453015563 0.003575321035913 -0.005164953154061 + 29 0.002715307489066 0.006208245788892 0.002641635119622 + 29 0.005101130101506 -0.004574018633334 -0.006971727475817 + 29 0.004688751923996 -0.005677190178262 -0.004614634307019 + 29 -0.005394837873478 0.002725063075681 0.003981849019246 + 29 0.002118099138362 0.000051885428847 0.000600703160197 + 29 0.006150995461754 0.003495124222151 -0.002644028796489 + 29 0.005066985517878 -0.003604330451954 -0.005623948565729 + 29 0.001751994554042 -0.005486430441427 0.001996157299669 + 29 -0.004696745632659 -0.006966624366903 0.005843134612572 + 29 0.001014049819285 -0.002779141941291 0.003825330945601 + 29 0.003207436035516 -0.000836645262615 -0.006230718619290 + 29 -0.000981785316049 0.001110869682287 0.003643407112996 + 29 0.003130317904139 0.005217971883073 -0.003181516110814 + 29 -0.004269750844890 -0.006533634140771 0.004731097945999 + 29 0.003792242718179 0.004108573224230 0.001101693101446 + 29 0.004349889082035 -0.001659147132045 0.004498164693341 + 29 0.005185616334024 0.004396199818676 0.005904842469730 + 29 0.002965428542797 0.000067978302669 0.006226982908913 + 29 -0.003949043965594 0.001393408932634 0.002816446334047 + 29 0.001929261437763 0.002718686302902 0.006113428982288 + 29 0.004030011676243 -0.004495422210330 0.003772350330391 + 29 -0.003429702455428 0.004159134225555 -0.003114253857264 + 29 -0.005105459959492 -0.004567602942387 0.005017965346422 + 29 0.005504258066095 0.001091772850544 0.001507663076249 + 29 -0.004616894081081 0.001249394357619 -0.005694227845344 + 29 -0.000324546391302 -0.001613111603946 0.003900072469815 + 29 -0.002598086949268 0.003112157407290 -0.005649107606405 + 29 -0.006067999312215 0.000305972368814 -0.001941740901253 + 29 0.003085163441742 0.003166643337470 -0.002358397573485 + 29 -0.001298062440290 0.000027220742215 0.000467471450348 + 29 -0.006532512864452 -0.005553345478781 -0.002453502013173 + 29 0.000750355827490 0.005396525228650 0.004793181150491 + 29 0.004559349181506 -0.004348272895982 0.001318066052161 + 29 0.006007798378846 -0.001483761117427 0.003189868203438 + 29 -0.006656125942322 -0.004255930208997 -0.003524845933134 + 29 -0.004028433092064 0.002997405717489 -0.004171613972059 + 29 -0.005323187308600 0.004235307485459 0.006112843717056 + 29 0.002845893775852 -0.000697886456078 -0.002676104253303 + 29 0.003947388623984 0.005113960010459 0.001616096364066 + 29 -0.002117585125653 0.004058573017615 -0.005765940267505 + 29 0.005008166444297 -0.000669027534854 -0.004663060599685 + 29 0.001145458702333 0.001330713468591 0.004755112404135 + 29 -0.001399960064625 0.005004157284819 -0.001164686391663 + 29 -0.004670700699185 0.004623173307115 0.003564489643071 + 29 0.005776265039397 -0.004032716755850 -0.001713084687696 + 29 0.004890486793652 -0.006120000801749 -0.000532160447005 + 29 -0.001626332498409 0.003258877645463 0.003809482276646 + 29 0.000923182492476 0.004405847374066 0.004815082275994 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459183E+06 + 29 0.1661489456E+03 -0.1679148373E+04 0.1900161156E+02 + 29 0.1661691162E+03 -0.1678307512E+04 0.1899975016E+02 + 29 0.1661700857E+03 -0.1678474987E+04 0.1900001291E+02 + 29 0.1661723988E+03 -0.1677986090E+04 0.1899859495E+02 + 29 0.1661807444E+03 -0.1677632553E+04 0.1899682583E+02 + 29 0.1661985905E+03 -0.1678629117E+04 0.1900245291E+02 + 29 0.1661386289E+03 -0.1678320255E+04 0.1899852291E+02 + 29 0.1661450445E+03 -0.1678691126E+04 0.1899822545E+02 + 29 0.1661844894E+03 -0.1679150937E+04 0.1900359140E+02 + 29 0.1661148239E+03 -0.1677338329E+04 0.1899158359E+02 + 29 0.1661899660E+03 -0.1677607556E+04 0.1899859867E+02 + 29 0.1661583991E+03 -0.1678755800E+04 0.1900077746E+02 + 29 0.1661815873E+03 -0.1678645004E+04 0.1900170543E+02 + 29 0.1661781096E+03 -0.1678678349E+04 0.1900220907E+02 + 29 0.1661726628E+03 -0.1678564369E+04 0.1900059444E+02 + 29 0.1661939102E+03 -0.1677684499E+04 0.1899815727E+02 + 29 0.1661831748E+03 -0.1678497970E+04 0.1900066035E+02 + 29 0.1661344615E+03 -0.1678847807E+04 0.1900153460E+02 + 29 0.1661500215E+03 -0.1678845281E+04 0.1899957389E+02 + 29 0.1661996086E+03 -0.1678904293E+04 0.1900203155E+02 + 29 0.1661838475E+03 -0.1679019938E+04 0.1900246579E+02 + 29 0.1661651048E+03 -0.1678586756E+04 0.1899812791E+02 + 29 0.1661169653E+03 -0.1678138668E+04 0.1899614943E+02 + 29 0.1661592881E+03 -0.1678646252E+04 0.1900182437E+02 + 29 0.1661384345E+03 -0.1678604178E+04 0.1899745040E+02 + 29 0.1661646268E+03 -0.1677166520E+04 0.1899601519E+02 + 29 0.1661906732E+03 -0.1677371714E+04 0.1899747337E+02 + 29 0.1661564977E+03 -0.1678461937E+04 0.1899900235E+02 + 29 0.1661981984E+03 -0.1679398310E+04 0.1900732080E+02 + 29 0.1661259732E+03 -0.1678361432E+04 0.1899731898E+02 + 29 0.1661776965E+03 -0.1677899476E+04 0.1899846721E+02 + 29 0.1661467196E+03 -0.1678849955E+04 0.1900085985E+02 + 29 0.1661366746E+03 -0.1677065799E+04 0.1899431564E+02 + 29 0.1661719935E+03 -0.1679072509E+04 0.1900504503E+02 + 29 0.1661693913E+03 -0.1678464216E+04 0.1900077013E+02 + 29 0.1662027294E+03 -0.1679204100E+04 0.1900409915E+02 + 29 0.1661926818E+03 -0.1678381439E+04 0.1899937999E+02 + 29 0.1662129115E+03 -0.1677222604E+04 0.1899674476E+02 + 29 0.1661984210E+03 -0.1678715216E+04 0.1900316364E+02 + 29 0.1661680686E+03 -0.1678699289E+04 0.1900339020E+02 + 29 0.1661368113E+03 -0.1677679120E+04 0.1899693168E+02 + 29 0.1661967383E+03 -0.1678325390E+04 0.1900103898E+02 + 29 0.1661807715E+03 -0.1679011968E+04 0.1900208526E+02 + 29 0.1661892716E+03 -0.1678227884E+04 0.1900065168E+02 + 29 0.1661665962E+03 -0.1678481618E+04 0.1899959519E+02 + 29 0.1661849230E+03 -0.1678433897E+04 0.1900124594E+02 + 29 0.1661437643E+03 -0.1677802155E+04 0.1899722851E+02 + 29 0.1661603673E+03 -0.1678968487E+04 0.1900142352E+02 + 29 0.1662159012E+03 -0.1677977655E+04 0.1900077706E+02 + 29 0.1661834655E+03 -0.1679163749E+04 0.1900314976E+02 + 29 0.1661758701E+03 -0.1678453929E+04 0.1899834124E+02 + 29 0.1661983052E+03 -0.1678496724E+04 0.1900281357E+02 + 29 0.1661738347E+03 -0.1679019997E+04 0.1900366421E+02 + 29 0.1661526555E+03 -0.1679791963E+04 0.1900498362E+02 + 29 0.1661236758E+03 -0.1677587609E+04 0.1899517987E+02 + 29 0.1661773803E+03 -0.1678216844E+04 0.1900061457E+02 + 29 0.1661990837E+03 -0.1678356620E+04 0.1900173495E+02 + 29 0.1661455910E+03 -0.1678473290E+04 0.1899931478E+02 + 29 0.1661269790E+03 -0.1677864714E+04 0.1899493290E+02 + 29 0.1661366668E+03 -0.1678647856E+04 0.1900089673E+02 + 29 0.1661570102E+03 -0.1677438808E+04 0.1899502023E+02 + 29 0.1661734433E+03 -0.1679305702E+04 0.1900331016E+02 + 29 0.1661736684E+03 -0.1678353182E+04 0.1900056997E+02 + 29 0.1661788882E+03 -0.1678230326E+04 0.1899842528E+02 + 29 0.1661476523E+03 -0.1678464598E+04 0.1899889717E+02 + 29 0.1661960542E+03 -0.1678889023E+04 0.1900218136E+02 + 29 0.1661755003E+03 -0.1678727552E+04 0.1900308264E+02 + 29 0.1661631609E+03 -0.1678148621E+04 0.1899802614E+02 + 29 0.1661279851E+03 -0.1678466661E+04 0.1899739584E+02 + 29 0.1661733224E+03 -0.1677842213E+04 0.1899878686E+02 + 29 0.1661939224E+03 -0.1678912820E+04 0.1900121942E+02 + 29 0.1661664455E+03 -0.1678437140E+04 0.1900003886E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1200000000E+02, Etot,Ep,Ek (eV) = -0.3576789017E+06 -0.3576816547E+06 0.2752995804E+01, SCF = 3 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1200000000E+02 0.29581E+03 0.50000E+03 0.65135E+03 0.10000E+03 0.78162E+04 + TOTAL MOMENTUM + 0.61603E+00 -0.57968E+00 0.25856E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4481275107E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734167E+03 -0.544153E+00 -0.144114E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.544184E+00 0.734300E+03 -0.223928E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.144120E+00 -0.223935E+00 0.734415E+03 + Pressure Internal(Hartree/bohr^3) + -0.4677300398E-02 0.3466838771E-05 0.9181548196E-06 + 0.3466838771E-05 -0.4678146834E-02 0.1426645566E-05 + 0.9181548196E-06 0.1426645566E-05 -0.4678880782E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998220380812921 0.999032823917515 0.004953671356184 1 1 1 + 29 0.165070232614920 0.171468454622062 0.995345528296482 1 1 1 + 29 0.161983200504613 0.997337871702341 0.250718600683071 1 1 1 + 29 0.003747469989275 0.163337380169622 0.255650980740482 1 1 1 + 29 0.995951734455472 0.001496143145109 0.491694908982961 1 1 1 + 29 0.163458589569883 0.163773429095861 0.497145219911093 1 1 1 + 29 0.170434502245881 0.997864261883107 0.743706553094537 1 1 1 + 29 0.002581923143703 0.167918968834895 0.743284381504288 1 1 1 + 29 0.998196151837064 0.329947790077934 0.001180010451197 1 1 1 + 29 0.161500204463892 0.495457699837730 0.006925193248702 1 1 1 + 29 0.171641361860468 0.333695160141315 0.257328215260235 1 1 1 + 29 0.002632157412994 0.503970282029663 0.252295636611306 1 1 1 + 29 0.000894850275740 0.334430746189659 0.506675220136944 1 1 1 + 29 0.164385633782050 0.497686459170297 0.505061710260029 1 1 1 + 29 0.171343549634987 0.334140179415172 0.746056107927348 1 1 1 + 29 0.995552202702165 0.494859438517505 0.750079465219871 1 1 1 + 29 0.999179745425653 0.671250702228423 0.996255511539009 1 1 1 + 29 0.163860396024537 0.829833980086307 0.997331054100017 1 1 1 + 29 0.168792116544915 0.665928772502290 0.256633258124554 1 1 1 + 29 0.997126923878739 0.832466697200108 0.253812235793557 1 1 1 + 29 0.997893937915236 0.665030263116959 0.503836000896144 1 1 1 + 29 0.171769976375147 0.834386669420163 0.497771333097800 1 1 1 + 29 0.161328550306495 0.664746192020580 0.755698730774575 1 1 1 + 29 0.998645038715440 0.835995729124934 0.743928667220120 1 1 1 + 29 0.335592799920279 0.005046453081148 0.003004671226885 1 1 1 + 29 0.504226519350089 0.162932497664079 0.991660473859066 1 1 1 + 29 0.503871868943559 0.995140456448298 0.244356189180688 1 1 1 + 29 0.328877063757528 0.169064545016915 0.254617216665755 1 1 1 + 29 0.334894152750018 0.999801027704208 0.500913861531552 1 1 1 + 29 0.505020001669731 0.169466580704720 0.496791451820914 1 1 1 + 29 0.504025210554204 0.997071378581816 0.743441798536663 1 1 1 + 29 0.334594178722153 0.162179027778904 0.752710532462010 1 1 1 + 29 0.329425703846415 0.327747938072310 0.007101952328672 1 1 1 + 29 0.500827391049204 0.497810517758533 0.004528128199398 1 1 1 + 29 0.502613205179350 0.332716998231544 0.242640764263664 1 1 1 + 29 0.332522360742843 0.500870407451149 0.254475488381503 1 1 1 + 29 0.335727348001000 0.337708821385145 0.495952289239839 1 1 1 + 29 0.496498531114850 0.494624804324006 0.505952716218398 1 1 1 + 29 0.503195371033518 0.336756669116195 0.750856983143505 1 1 1 + 29 0.337029210050205 0.498710303214254 0.754826973435151 1 1 1 + 29 0.337654141867691 0.670212645214437 0.006953870595601 1 1 1 + 29 0.502384384696275 0.833465376066943 0.007619094338859 1 1 1 + 29 0.496670262765862 0.667856524756417 0.253131650510331 1 1 1 + 29 0.335010921804658 0.835435230619219 0.257512983948686 1 1 1 + 29 0.336648605938505 0.663117304817028 0.504171456771672 1 1 1 + 29 0.497044660707061 0.836827170348657 0.495968529693194 1 1 1 + 29 0.495734530718657 0.662871910114747 0.755972837569055 1 1 1 + 29 0.337694071305377 0.834276409073282 0.751559127342504 1 1 1 + 29 0.662844977901600 0.001004646346094 0.993134823242848 1 1 1 + 29 0.832948502490213 0.165515078514855 0.004945053120524 1 1 1 + 29 0.831464524822193 0.002487892797023 0.243166098827624 1 1 1 + 29 0.661826745783928 0.166978418044951 0.247667977655764 1 1 1 + 29 0.669046911469300 0.002525513727112 0.497213982514672 1 1 1 + 29 0.832441385528559 0.166493962543936 0.500527766536855 1 1 1 + 29 0.827992687921884 0.995424277807184 0.747045374604290 1 1 1 + 29 0.667054991121523 0.170938821311307 0.755980708877806 1 1 1 + 29 0.670266588582150 0.329646106129930 0.001818008989458 1 1 1 + 29 0.838150192356138 0.498729948839582 0.003674548543865 1 1 1 + 29 0.827954310878063 0.329921563087407 0.245366373993908 1 1 1 + 29 0.663406397485086 0.502381665890242 0.244941798825764 1 1 1 + 29 0.662202423470838 0.336663005020124 0.507522399476702 1 1 1 + 29 0.835679219608287 0.499508247014002 0.497086680128823 1 1 1 + 29 0.836679869046537 0.337531826985827 0.751905267552190 1 1 1 + 29 0.664812918274610 0.503210144188598 0.742826001949981 1 1 1 + 29 0.670746825416820 0.666125317962864 0.994274600465863 1 1 1 + 29 0.834355320740547 0.834264696057121 0.005674426874066 1 1 1 + 29 0.832256918537557 0.670755687399766 0.248739718598314 1 1 1 + 29 0.662730463325590 0.837151677900936 0.254190646220884 1 1 1 + 29 0.671485045588590 0.663342825705983 0.497908565329918 1 1 1 + 29 0.837454113808776 0.828352947564590 0.499417547865014 1 1 1 + 29 0.831975818695235 0.669310804712039 0.754520581417229 1 1 1 + 29 0.667522435632288 0.837112387908173 0.756051793995639 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001779619187079 -0.000967176082485 0.004953671356184 1 1 1 + 29 0.165070232614920 0.171468454622062 -0.004654471703518 1 1 1 + 29 0.161983200504613 -0.002662128297659 0.250718600683070 1 1 1 + 29 0.003747469989275 0.163337380169621 0.255650980740482 1 1 1 + 29 -0.004048265544527 0.001496143145109 0.491694908982960 1 1 1 + 29 0.163458589569884 0.163773429095861 0.497145219911093 1 1 1 + 29 0.170434502245881 -0.002135738116893 0.743706553094538 1 1 1 + 29 0.002581923143704 0.167918968834894 0.743284381504288 1 1 1 + 29 -0.001803848162935 0.329947790077934 0.001180010451197 1 1 1 + 29 0.161500204463892 0.495457699837729 0.006925193248701 1 1 1 + 29 0.171641361860468 0.333695160141315 0.257328215260235 1 1 1 + 29 0.002632157412994 0.503970282029663 0.252295636611306 1 1 1 + 29 0.000894850275740 0.334430746189658 0.506675220136944 1 1 1 + 29 0.164385633782050 0.497686459170297 0.505061710260029 1 1 1 + 29 0.171343549634988 0.334140179415172 0.746056107927348 1 1 1 + 29 -0.004447797297834 0.494859438517504 0.750079465219872 1 1 1 + 29 -0.000820254574347 0.671250702228423 -0.003744488460991 1 1 1 + 29 0.163860396024537 0.829833980086307 -0.002668945899983 1 1 1 + 29 0.168792116544915 0.665928772502291 0.256633258124554 1 1 1 + 29 -0.002873076121261 0.832466697200108 0.253812235793557 1 1 1 + 29 -0.002106062084764 0.665030263116959 0.503836000896144 1 1 1 + 29 0.171769976375148 0.834386669420163 0.497771333097799 1 1 1 + 29 0.161328550306495 0.664746192020580 0.755698730774575 1 1 1 + 29 -0.001354961284560 0.835995729124934 0.743928667220120 1 1 1 + 29 0.335592799920279 0.005046453081148 0.003004671226884 1 1 1 + 29 0.504226519350089 0.162932497664079 -0.008339526140934 1 1 1 + 29 0.503871868943559 -0.004859543551702 0.244356189180688 1 1 1 + 29 0.328877063757528 0.169064545016916 0.254617216665755 1 1 1 + 29 0.334894152750017 -0.000198972295791 0.500913861531552 1 1 1 + 29 0.505020001669732 0.169466580704720 0.496791451820914 1 1 1 + 29 0.504025210554204 -0.002928621418185 0.743441798536663 1 1 1 + 29 0.334594178722153 0.162179027778904 0.752710532462010 1 1 1 + 29 0.329425703846415 0.327747938072310 0.007101952328672 1 1 1 + 29 0.500827391049204 0.497810517758533 0.004528128199398 1 1 1 + 29 0.502613205179350 0.332716998231544 0.242640764263664 1 1 1 + 29 0.332522360742843 0.500870407451149 0.254475488381503 1 1 1 + 29 0.335727348001000 0.337708821385145 0.495952289239840 1 1 1 + 29 0.496498531114851 0.494624804324006 0.505952716218398 1 1 1 + 29 0.503195371033518 0.336756669116195 0.750856983143506 1 1 1 + 29 0.337029210050205 0.498710303214254 0.754826973435152 1 1 1 + 29 0.337654141867691 0.670212645214437 0.006953870595601 1 1 1 + 29 0.502384384696275 0.833465376066943 0.007619094338859 1 1 1 + 29 0.496670262765863 0.667856524756417 0.253131650510331 1 1 1 + 29 0.335010921804658 0.835435230619219 0.257512983948686 1 1 1 + 29 0.336648605938505 0.663117304817028 0.504171456771671 1 1 1 + 29 0.497044660707061 0.836827170348656 0.495968529693194 1 1 1 + 29 0.495734530718656 0.662871910114747 0.755972837569055 1 1 1 + 29 0.337694071305377 0.834276409073282 0.751559127342505 1 1 1 + 29 0.662844977901600 0.001004646346094 -0.006865176757152 1 1 1 + 29 0.832948502490213 0.165515078514855 0.004945053120524 1 1 1 + 29 0.831464524822193 0.002487892797022 0.243166098827623 1 1 1 + 29 0.661826745783928 0.166978418044951 0.247667977655764 1 1 1 + 29 0.669046911469300 0.002525513727112 0.497213982514672 1 1 1 + 29 0.832441385528559 0.166493962543936 0.500527766536856 1 1 1 + 29 0.827992687921884 -0.004575722192816 0.747045374604290 1 1 1 + 29 0.667054991121523 0.170938821311307 0.755980708877806 1 1 1 + 29 0.670266588582150 0.329646106129930 0.001818008989458 1 1 1 + 29 0.838150192356138 0.498729948839582 0.003674548543865 1 1 1 + 29 0.827954310878064 0.329921563087407 0.245366373993908 1 1 1 + 29 0.663406397485086 0.502381665890242 0.244941798825763 1 1 1 + 29 0.662202423470838 0.336663005020124 0.507522399476702 1 1 1 + 29 0.835679219608287 0.499508247014001 0.497086680128823 1 1 1 + 29 0.836679869046537 0.337531826985827 0.751905267552190 1 1 1 + 29 0.664812918274610 0.503210144188598 0.742826001949981 1 1 1 + 29 0.670746825416820 0.666125317962864 -0.005725399534137 1 1 1 + 29 0.834355320740546 0.834264696057120 0.005674426874066 1 1 1 + 29 0.832256918537557 0.670755687399767 0.248739718598315 1 1 1 + 29 0.662730463325589 0.837151677900936 0.254190646220883 1 1 1 + 29 0.671485045588590 0.663342825705983 0.497908565329918 1 1 1 + 29 0.837454113808776 0.828352947564590 0.499417547865014 1 1 1 + 29 0.831975818695235 0.669310804712039 0.754520581417229 1 1 1 + 29 0.667522435632288 0.837112387908173 0.756051793995638 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.233104874467779 -0.128153160293854 0.560411670028596 + 29 0.090499381433286 0.563751408947571 -0.225203378836132 + 29 -0.536414825174767 -0.049066744815078 0.240548321577775 + 29 0.353354395889711 -0.587623013331599 0.383252536186956 + 29 -0.075843980562831 0.302617522918309 -0.556934970214627 + 29 -0.447914100199397 -0.171908752903336 -0.316033141822016 + 29 0.401788989917141 -0.100604323515905 -0.419509906610393 + 29 0.307217386819711 0.357493563086172 -0.398552660076141 + 29 -0.208159996328532 -0.042108696311835 -0.198382194465737 + 29 -0.372479633552440 -0.305823750127083 0.344114261115089 + 29 0.731654634878801 0.001122396616060 0.140983526122056 + 29 0.265813144038464 0.344370508642197 0.010911355596095 + 29 0.126692893821797 0.172179829008109 0.659059059314729 + 29 -0.220349484506945 -0.364754130718933 -0.006587424051485 + 29 0.134808139122724 0.114016976933717 -0.192454823401359 + 29 -0.435270973564135 -0.526069302464898 -0.221054028189313 + 29 0.026899699182667 0.388947975796522 -0.292146283436319 + 29 -0.334665529611485 -0.401266851648923 -0.208967222292065 + 29 0.108706341535364 -0.159175362129871 0.223282064688695 + 29 -0.370333839266719 0.099002879501810 0.102672020673679 + 29 -0.291917563615992 -0.053450043769972 0.031711829836862 + 29 0.416333613851853 0.270670283495348 -0.289093594588060 + 29 -0.513118553392818 0.070057540567658 0.260430110485291 + 29 -0.184357186094388 -0.076081683830346 -0.187657490982378 + 29 0.273204952308470 0.458493288401291 -0.008822802608555 + 29 0.494914911464007 -0.378926472779554 -0.357189946738148 + 29 0.431570259431624 -0.778518472854103 -0.372528610821081 + 29 -0.490339738957543 0.464658731159346 0.061437294154672 + 29 -0.067295634595091 -0.343258885459684 0.213639684014043 + 29 0.492382703271743 0.208523802132051 -0.196270240634612 + 29 0.251000114654551 -0.284419529203189 -0.147696586904279 + 29 -0.093127568801312 -0.447397800265666 0.397508130952139 + 29 -0.484476799639799 -0.426844776339543 0.415984916675551 + 29 0.086847848179702 -0.124781880461194 0.167620865433616 + 29 0.255891827329617 0.026655152290050 -0.263564986462715 + 29 -0.093267496305552 0.035430899175367 0.318090805257089 + 29 0.016527380290862 0.579113563046574 -0.398034326669382 + 29 -0.365546690213175 -0.592682786589565 0.532316801041397 + 29 0.436253067948846 0.436883195395445 -0.385147036936880 + 29 0.559791794862653 -0.036005626239627 -0.277928530748197 + 29 0.531752307229973 0.280039061687871 0.207204703402209 + 29 0.190465692809986 0.123762654371789 0.506644318802749 + 29 -0.465382138898637 0.188159338237675 -0.081480656581526 + 29 0.295099534372546 0.057420693624574 0.531460864815491 + 29 0.359849059615495 -0.200668168382483 -0.116377742840740 + 29 -0.485515233042173 0.460047086538118 -0.447460068776049 + 29 -0.532764670283557 -0.444067833784186 0.217545075608686 + 29 0.250595499330413 0.153529175990769 -0.150989149053919 + 29 -0.459117382690953 0.079269757913954 -0.362142656139507 + 29 -0.192604968580050 0.104584129654780 0.472581190358182 + 29 0.145512390776436 0.172791347794221 -0.387874157193654 + 29 -0.338109352341556 0.123747597417912 -0.103372728645848 + 29 0.066045995522643 0.168401984381980 -0.089173848041853 + 29 0.125780787731085 -0.274872499175804 -0.005406710319812 + 29 -0.539256025430295 -0.498592324343661 -0.144171845647035 + 29 -0.264135892662572 0.254512379751679 0.514909341503944 + 29 0.207950451408993 -0.553959130882527 0.295941985642738 + 29 0.355619501910278 -0.205958765050561 0.018262431749201 + 29 -0.445766873643790 -0.257079706862913 -0.588045330382254 + 29 -0.294779223912797 0.150060056323358 -0.292290522557115 + 29 -0.609436546749282 0.158657602003470 0.530962456909635 + 29 0.264674465604449 0.062151983697087 0.128599823803723 + 29 0.515206872558703 0.460168065049621 0.062250376625206 + 29 -0.342966257267700 0.166244636709713 -0.565341630037992 + 29 0.396231245104312 -0.036966056037922 -0.378501582462720 + 29 0.221979067480262 -0.116211213097021 0.253915903033631 + 29 -0.018384806619740 0.424094849349667 0.065389279568038 + 29 -0.574615298681243 0.446826389692992 0.116805613113123 + 29 0.588197644115908 -0.358439086502212 -0.108441408148393 + 29 0.585597980595572 -0.473952565230472 0.010064769676733 + 29 -0.181650607518111 0.240737299102354 0.179830571113096 + 29 0.209706373933369 0.619973038161155 0.526948876244601 + Velocity (bohr/fs) + 29 -0.001956066844224 -0.001056439980403 0.003474889650698 + 29 -0.002103339957830 0.005367138948983 -0.003624937697653 + 29 -0.005256524341686 -0.003268143343970 0.000317144119588 + 29 0.004293467185723 -0.003496855219322 0.004295073729507 + 29 -0.004968619625096 0.001527339402971 -0.006295122069912 + 29 -0.003496015216864 -0.003414993963434 -0.002024426057447 + 29 0.004251486505924 -0.002557041903133 -0.004774775473192 + 29 0.002867968083375 0.001146171550043 -0.005149949670160 + 29 -0.002006675524643 -0.004196212034116 0.001218018888208 + 29 -0.006028527388210 -0.005316041624914 0.005381773285802 + 29 0.005393418966393 0.000446588079639 0.005958058100604 + 29 0.002980213045307 0.004556052973782 0.001900062136111 + 29 0.000963103189654 0.001179643426188 0.004805191737381 + 29 -0.002604642684423 -0.002484370001224 0.004236228020256 + 29 0.005703716608779 0.000883922434066 -0.003077062727752 + 29 -0.005084262928516 -0.005844848740588 0.000320118772406 + 29 -0.001046438624108 0.005301344669069 -0.002792354352905 + 29 -0.003117217426816 -0.003920854245776 -0.001983574010910 + 29 0.002533582851163 -0.000740437791317 0.005281170053535 + 29 -0.003179211343872 -0.001202296241612 0.003071770715445 + 29 -0.002301959325263 -0.001979216621493 0.003163139138005 + 29 0.005912997193236 0.001005840613250 -0.001532431705114 + 29 -0.006083069047030 -0.002472379650069 0.004465152749776 + 29 -0.001491560743710 0.003422496191062 -0.004863161479075 + 29 0.002508736713190 0.005781171011686 0.002515593042908 + 29 0.004717761157541 -0.004248645510890 -0.006534734751352 + 29 0.004342782860178 -0.005188722927886 -0.004289014753392 + 29 -0.004997965906295 0.002465833650225 0.003770704322219 + 29 0.002033752345882 0.000143043898555 0.000512937562791 + 29 0.005717576978034 0.003268385475416 -0.002462347847401 + 29 0.004752324861008 -0.003351753900129 -0.005310102923063 + 29 0.001692638112535 -0.005097242827696 0.001790357750972 + 29 -0.004336256469864 -0.006511784192884 0.005445478877411 + 29 0.000941093621366 -0.002610459171810 0.003593627594723 + 29 0.002981736220190 -0.000803510170129 -0.005856379168310 + 29 -0.000908761701700 0.001046978305776 0.003379609305678 + 29 0.002973528025139 0.004805997941075 -0.002918174222913 + 29 -0.003962173495311 -0.006054597133205 0.004355952092420 + 29 0.003488429157226 0.003789763755573 0.001153005294172 + 29 0.003985617176523 -0.001568322510872 0.004355797179092 + 29 0.004787966230053 0.004105558789708 0.005560789986321 + 29 0.002769321308840 0.000031249255221 0.005786316332874 + 29 -0.003629828435742 0.001274417443048 0.002701557392126 + 29 0.001754782541187 0.002570970514717 0.005671325458508 + 29 0.003735890017175 -0.004222515628710 0.003621047225047 + 29 -0.003129839719545 0.003830842284361 -0.002840338685091 + 29 -0.004711252735920 -0.004223830532031 0.004713764379223 + 29 0.005168187213588 0.000996335851301 0.001475781244970 + 29 -0.004267764496054 0.001167102747597 -0.005318777742972 + 29 -0.000256107284882 -0.001563359840346 0.003581371054604 + 29 -0.002511626359985 0.002913474216909 -0.005268848908030 + 29 -0.005681316321722 0.000257797054863 -0.001818845406300 + 29 0.002917482582265 0.002966440383177 -0.002219150824730 + 29 -0.001269569981768 0.000100949835514 0.000446174393440 + 29 -0.006067775204545 -0.005147175224832 -0.002294747881793 + 29 0.000785553550097 0.005064868724289 0.004420457605548 + 29 0.004281259541239 -0.003985907370272 0.001173057187566 + 29 0.005618544648768 -0.001355574689104 0.003029105550361 + 29 -0.006210466275405 -0.003978928244678 -0.003193047221309 + 29 -0.003752522458726 0.002810585944161 -0.003888943639650 + 29 -0.004898678792414 0.003986211833810 0.005670815744467 + 29 0.002635230567286 -0.000680882025068 -0.002581131846147 + 29 0.003615374131363 0.004740370515952 0.001520609055440 + 29 -0.001920975173017 0.003815370184729 -0.005331181598018 + 29 0.004656497881407 -0.000626137136118 -0.004332766890491 + 29 0.001029212008014 0.001297775954260 0.004454920756501 + 29 -0.001327055805203 0.004645610994568 -0.001125837235519 + 29 -0.004287643428597 0.004276943834236 0.003359135692513 + 29 0.005333800158561 -0.003738493865352 -0.001599281160949 + 29 0.004493189656724 -0.005692871280671 -0.000509379473318 + 29 -0.001498050983118 0.003034692235584 0.003575523602500 + 29 0.000820638207360 0.004022689567858 0.004436721093713 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459098E+06 + 29 0.1661440517E+03 -0.1678912485E+04 0.1900054815E+02 + 29 0.1661709901E+03 -0.1678383459E+04 0.1899992084E+02 + 29 0.1661717934E+03 -0.1678454816E+04 0.1900005669E+02 + 29 0.1661801271E+03 -0.1678156929E+04 0.1899961027E+02 + 29 0.1661921728E+03 -0.1677961348E+04 0.1899856586E+02 + 29 0.1661984368E+03 -0.1678479480E+04 0.1900178171E+02 + 29 0.1661425673E+03 -0.1678444955E+04 0.1899935286E+02 + 29 0.1661462125E+03 -0.1678672901E+04 0.1899813452E+02 + 29 0.1661773286E+03 -0.1678856678E+04 0.1900173365E+02 + 29 0.1661266065E+03 -0.1678015402E+04 0.1899427766E+02 + 29 0.1661992994E+03 -0.1677907889E+04 0.1900000594E+02 + 29 0.1661578523E+03 -0.1678660445E+04 0.1900033081E+02 + 29 0.1661818210E+03 -0.1678513464E+04 0.1900125705E+02 + 29 0.1661762236E+03 -0.1678514242E+04 0.1900156459E+02 + 29 0.1661709395E+03 -0.1678513056E+04 0.1900009913E+02 + 29 0.1662060519E+03 -0.1677960264E+04 0.1899973696E+02 + 29 0.1661854473E+03 -0.1678452436E+04 0.1900054251E+02 + 29 0.1661313078E+03 -0.1678744600E+04 0.1900104870E+02 + 29 0.1661476252E+03 -0.1678741871E+04 0.1899908281E+02 + 29 0.1661982068E+03 -0.1678654037E+04 0.1900110464E+02 + 29 0.1661804028E+03 -0.1678735785E+04 0.1900138515E+02 + 29 0.1661678392E+03 -0.1678580205E+04 0.1899818001E+02 + 29 0.1661218541E+03 -0.1678425315E+04 0.1899713681E+02 + 29 0.1661569141E+03 -0.1678539850E+04 0.1900135143E+02 + 29 0.1661374733E+03 -0.1678680243E+04 0.1899721518E+02 + 29 0.1661777288E+03 -0.1677706903E+04 0.1899828981E+02 + 29 0.1662044368E+03 -0.1677770649E+04 0.1899938707E+02 + 29 0.1661570557E+03 -0.1678526457E+04 0.1899866641E+02 + 29 0.1661885263E+03 -0.1678904625E+04 0.1900500180E+02 + 29 0.1661271504E+03 -0.1678491639E+04 0.1899770538E+02 + 29 0.1661843102E+03 -0.1678094189E+04 0.1899935447E+02 + 29 0.1661425842E+03 -0.1678750673E+04 0.1900001001E+02 + 29 0.1661504420E+03 -0.1677735539E+04 0.1899730120E+02 + 29 0.1661652414E+03 -0.1678770325E+04 0.1900348450E+02 + 29 0.1661673371E+03 -0.1678438275E+04 0.1900023101E+02 + 29 0.1661940941E+03 -0.1678847538E+04 0.1900204942E+02 + 29 0.1661969473E+03 -0.1678408789E+04 0.1899929848E+02 + 29 0.1662297987E+03 -0.1677686787E+04 0.1899902319E+02 + 29 0.1661946221E+03 -0.1678549700E+04 0.1900183796E+02 + 29 0.1661633764E+03 -0.1678569785E+04 0.1900210825E+02 + 29 0.1661458764E+03 -0.1678075132E+04 0.1899879340E+02 + 29 0.1661977963E+03 -0.1678328562E+04 0.1900075416E+02 + 29 0.1661760956E+03 -0.1678767442E+04 0.1900073546E+02 + 29 0.1661937987E+03 -0.1678257036E+04 0.1900094067E+02 + 29 0.1661675542E+03 -0.1678477692E+04 0.1899949826E+02 + 29 0.1661878144E+03 -0.1678402883E+04 0.1900101959E+02 + 29 0.1661505294E+03 -0.1678114952E+04 0.1899851946E+02 + 29 0.1661549976E+03 -0.1678792093E+04 0.1900028910E+02 + 29 0.1662208872E+03 -0.1678054177E+04 0.1900094281E+02 + 29 0.1661782191E+03 -0.1678854512E+04 0.1900153670E+02 + 29 0.1661796565E+03 -0.1678444565E+04 0.1899843540E+02 + 29 0.1661977848E+03 -0.1678387051E+04 0.1900213025E+02 + 29 0.1661667217E+03 -0.1678737688E+04 0.1900208525E+02 + 29 0.1661378628E+03 -0.1679282250E+04 0.1900226319E+02 + 29 0.1661342959E+03 -0.1678012347E+04 0.1899744634E+02 + 29 0.1661797540E+03 -0.1678268897E+04 0.1900077100E+02 + 29 0.1662015933E+03 -0.1678302013E+04 0.1900145509E+02 + 29 0.1661456138E+03 -0.1678471633E+04 0.1899934275E+02 + 29 0.1661372891E+03 -0.1678230053E+04 0.1899679937E+02 + 29 0.1661344264E+03 -0.1678591013E+04 0.1900063014E+02 + 29 0.1661692130E+03 -0.1677897721E+04 0.1899721003E+02 + 29 0.1661652214E+03 -0.1678936752E+04 0.1900147385E+02 + 29 0.1661771590E+03 -0.1678360743E+04 0.1900088708E+02 + 29 0.1661828946E+03 -0.1678335977E+04 0.1899874864E+02 + 29 0.1661495616E+03 -0.1678489824E+04 0.1899916145E+02 + 29 0.1661939194E+03 -0.1678639726E+04 0.1900119237E+02 + 29 0.1661743181E+03 -0.1678527063E+04 0.1900259516E+02 + 29 0.1661683129E+03 -0.1678284019E+04 0.1899862860E+02 + 29 0.1661303701E+03 -0.1678583646E+04 0.1899767913E+02 + 29 0.1661822022E+03 -0.1678052162E+04 0.1900007098E+02 + 29 0.1661916965E+03 -0.1678696007E+04 0.1900027028E+02 + 29 0.1661685201E+03 -0.1678465801E+04 0.1899988609E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1300000000E+02, Etot,Ep,Ek (eV) = -0.3576791325E+06 -0.3576815330E+06 0.2400568299E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1300000000E+02 0.25794E+03 0.50000E+03 0.62109E+03 0.10000E+03 0.80741E+04 + TOTAL MOMENTUM + 0.58873E+00 -0.55421E+00 0.24730E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3884014370E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732745E+03 -0.506445E+00 -0.199639E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.506434E+00 0.732717E+03 -0.280789E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.199646E+00 -0.280762E+00 0.732966E+03 + Pressure Internal(Hartree/bohr^3) + -0.4668240627E-02 0.3226473780E-05 0.1271899862E-05 + 0.3226473780E-05 -0.4668059742E-02 0.1788788093E-05 + 0.1271899862E-05 0.1788788093E-05 -0.4669648839E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998128864260999 0.998983413084203 0.005196002023619 1 1 1 + 29 0.164969441703283 0.171720091670363 0.995088966245041 1 1 1 + 29 0.161736639757289 0.997182589579352 0.250738732228926 1 1 1 + 29 0.003949450379660 0.163174970574485 0.255953752679765 1 1 1 + 29 0.995715664844761 0.001566758453641 0.491251097818919 1 1 1 + 29 0.163295243668576 0.163612012562796 0.497003931581473 1 1 1 + 29 0.170634145099448 0.997743201697317 0.743369896993060 1 1 1 + 29 0.002716345413847 0.167971049912480 0.742920707716440 1 1 1 + 29 0.998102051042963 0.329748265829594 0.001269090801913 1 1 1 + 29 0.161215736268272 0.495206693546073 0.007305996409291 1 1 1 + 29 0.171893076999218 0.333716418278670 0.257752310653457 1 1 1 + 29 0.002772213990445 0.504184829216393 0.252431240205740 1 1 1 + 29 0.000939826729227 0.334485716156392 0.507011537810521 1 1 1 + 29 0.164263143701471 0.497570705449038 0.505364365344661 1 1 1 + 29 0.171614211619342 0.334181473958584 0.745838336307352 1 1 1 + 29 0.995313138025838 0.494584790182328 0.750104647855596 1 1 1 + 29 0.999129727312976 0.671500427784833 0.996059121105949 1 1 1 + 29 0.163714296615599 0.829650077889789 0.997191561469334 1 1 1 + 29 0.168912003021129 0.665894626096254 0.257008141969188 1 1 1 + 29 0.996978121650221 0.832408753469935 0.254030570537567 1 1 1 + 29 0.997786361375909 0.664936388746910 0.504061605739871 1 1 1 + 29 0.172048636705541 0.834432674842950 0.497664904640410 1 1 1 + 29 0.161042467708550 0.664627970738482 0.756014938599058 1 1 1 + 29 0.998575300722802 0.836159235897941 0.743583267540343 1 1 1 + 29 0.335710353713589 0.005318541391322 0.003184447928000 1 1 1 + 29 0.504447714857686 0.162732830328666 0.991197453828010 1 1 1 + 29 0.504075651102588 0.994898816177042 0.244053737612499 1 1 1 + 29 0.328642493268856 0.169178717911920 0.254885907192661 1 1 1 + 29 0.334991467833131 0.999810238023239 0.500948260307785 1 1 1 + 29 0.505288824885294 0.169620760048764 0.496617628156628 1 1 1 + 29 0.504249756455128 0.996913759705156 0.743064055766622 1 1 1 + 29 0.334675430877921 0.161939429759592 0.752834247681324 1 1 1 + 29 0.329222602184695 0.327440837687279 0.007486552499584 1 1 1 + 29 0.500871597876771 0.497687082863681 0.004783057419729 1 1 1 + 29 0.502753403620129 0.332678549785114 0.242225216536378 1 1 1 + 29 0.332479738383369 0.500920015687585 0.254713553407647 1 1 1 + 29 0.335868828290853 0.337933630228644 0.495748021664574 1 1 1 + 29 0.496312411728310 0.494340633530300 0.506258274064081 1 1 1 + 29 0.503358437184877 0.336934080050961 0.750943377401434 1 1 1 + 29 0.337215088383463 0.498635873217557 0.755141013382787 1 1 1 + 29 0.337878423030355 0.670406189973847 0.007348895707944 1 1 1 + 29 0.502514925404777 0.833465999247138 0.008027089595485 1 1 1 + 29 0.496500666911109 0.667915896079368 0.253325471920783 1 1 1 + 29 0.335092420215407 0.835557255841985 0.257912505484671 1 1 1 + 29 0.336823989797085 0.662917636060022 0.504431321461087 1 1 1 + 29 0.496899014399423 0.837006375520350 0.495770339859638 1 1 1 + 29 0.495513909633758 0.662673879655666 0.756307252798592 1 1 1 + 29 0.337938422892909 0.834322780489854 0.751666122403622 1 1 1 + 29 0.662644960529045 0.001059668409974 0.992758708716422 1 1 1 + 29 0.832937652924349 0.165439902372966 0.005195910218366 1 1 1 + 29 0.831343907370142 0.002625421402440 0.242793820349896 1 1 1 + 29 0.661558571172226 0.166989829260861 0.247539144424218 1 1 1 + 29 0.669185376900138 0.002665595190409 0.497056407362142 1 1 1 + 29 0.832380051176865 0.166500690500970 0.500559692633551 1 1 1 + 29 0.827707516250535 0.995182659822620 0.746882976192912 1 1 1 + 29 0.667094244045280 0.171178225626398 0.756291056703293 1 1 1 + 29 0.670469003763130 0.329460173218501 0.001898696194814 1 1 1 + 29 0.838415255493717 0.498666837292313 0.003890720592623 1 1 1 + 29 0.827661691115888 0.329733887877145 0.245144464478688 1 1 1 + 29 0.663229766892471 0.502514453930881 0.244667082533832 1 1 1 + 29 0.661973413179387 0.336851714853921 0.507921889829163 1 1 1 + 29 0.835802856497251 0.499475389913607 0.496900966581951 1 1 1 + 29 0.836848428422471 0.337754341939537 0.752013229359059 1 1 1 + 29 0.664723840472575 0.503390665731698 0.742451131414506 1 1 1 + 29 0.670965793257485 0.666095760398632 0.993969086372378 1 1 1 + 29 0.834402779341960 0.834327306669326 0.005989972129283 1 1 1 + 29 0.832193854230914 0.670973942105239 0.248658616675314 1 1 1 + 29 0.662530306458581 0.837352218273639 0.254429358769214 1 1 1 + 29 0.671734924250445 0.663167308002227 0.497795468302577 1 1 1 + 29 0.837663981788436 0.828085172011800 0.499381058318062 1 1 1 + 29 0.831905752731332 0.669453630755852 0.754774089517666 1 1 1 + 29 0.667560047966517 0.837299611028365 0.756363177291383 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001871135739001 -0.001016586915797 0.005196002023618 1 1 1 + 29 0.164969441703284 0.171720091670364 -0.004911033754959 1 1 1 + 29 0.161736639757289 -0.002817410420649 0.250738732228926 1 1 1 + 29 0.003949450379660 0.163174970574485 0.255953752679765 1 1 1 + 29 -0.004284335155239 0.001566758453640 0.491251097818919 1 1 1 + 29 0.163295243668576 0.163612012562796 0.497003931581473 1 1 1 + 29 0.170634145099448 -0.002256798302683 0.743369896993060 1 1 1 + 29 0.002716345413847 0.167971049912481 0.742920707716440 1 1 1 + 29 -0.001897948957037 0.329748265829594 0.001269090801913 1 1 1 + 29 0.161215736268273 0.495206693546073 0.007305996409290 1 1 1 + 29 0.171893076999218 0.333716418278670 0.257752310653457 1 1 1 + 29 0.002772213990445 0.504184829216393 0.252431240205740 1 1 1 + 29 0.000939826729227 0.334485716156391 0.507011537810521 1 1 1 + 29 0.164263143701470 0.497570705449038 0.505364365344661 1 1 1 + 29 0.171614211619342 0.334181473958584 0.745838336307352 1 1 1 + 29 -0.004686861974162 0.494584790182328 0.750104647855596 1 1 1 + 29 -0.000870272687024 0.671500427784833 -0.003940878894050 1 1 1 + 29 0.163714296615598 0.829650077889789 -0.002808438530666 1 1 1 + 29 0.168912003021129 0.665894626096254 0.257008141969188 1 1 1 + 29 -0.003021878349779 0.832408753469935 0.254030570537567 1 1 1 + 29 -0.002213638624091 0.664936388746910 0.504061605739871 1 1 1 + 29 0.172048636705541 0.834432674842950 0.497664904640410 1 1 1 + 29 0.161042467708550 0.664627970738482 0.756014938599058 1 1 1 + 29 -0.001424699277199 0.836159235897941 0.743583267540343 1 1 1 + 29 0.335710353713589 0.005318541391322 0.003184447927999 1 1 1 + 29 0.504447714857686 0.162732830328666 -0.008802546171990 1 1 1 + 29 0.504075651102588 -0.005101183822957 0.244053737612499 1 1 1 + 29 0.328642493268856 0.169178717911921 0.254885907192661 1 1 1 + 29 0.334991467833131 -0.000189761976760 0.500948260307784 1 1 1 + 29 0.505288824885295 0.169620760048764 0.496617628156628 1 1 1 + 29 0.504249756455128 -0.003086240294844 0.743064055766622 1 1 1 + 29 0.334675430877921 0.161939429759592 0.752834247681324 1 1 1 + 29 0.329222602184695 0.327440837687279 0.007486552499584 1 1 1 + 29 0.500871597876771 0.497687082863681 0.004783057419729 1 1 1 + 29 0.502753403620129 0.332678549785114 0.242225216536378 1 1 1 + 29 0.332479738383369 0.500920015687585 0.254713553407647 1 1 1 + 29 0.335868828290853 0.337933630228644 0.495748021664575 1 1 1 + 29 0.496312411728310 0.494340633530300 0.506258274064081 1 1 1 + 29 0.503358437184877 0.336934080050961 0.750943377401435 1 1 1 + 29 0.337215088383462 0.498635873217557 0.755141013382788 1 1 1 + 29 0.337878423030354 0.670406189973847 0.007348895707944 1 1 1 + 29 0.502514925404777 0.833465999247138 0.008027089595485 1 1 1 + 29 0.496500666911109 0.667915896079368 0.253325471920783 1 1 1 + 29 0.335092420215408 0.835557255841985 0.257912505484671 1 1 1 + 29 0.336823989797084 0.662917636060022 0.504431321461087 1 1 1 + 29 0.496899014399423 0.837006375520350 0.495770339859637 1 1 1 + 29 0.495513909633757 0.662673879655666 0.756307252798591 1 1 1 + 29 0.337938422892909 0.834322780489854 0.751666122403622 1 1 1 + 29 0.662644960529045 0.001059668409973 -0.007241291283578 1 1 1 + 29 0.832937652924349 0.165439902372966 0.005195910218366 1 1 1 + 29 0.831343907370142 0.002625421402439 0.242793820349896 1 1 1 + 29 0.661558571172226 0.166989829260861 0.247539144424218 1 1 1 + 29 0.669185376900138 0.002665595190409 0.497056407362142 1 1 1 + 29 0.832380051176865 0.166500690500970 0.500559692633552 1 1 1 + 29 0.827707516250535 -0.004817340177379 0.746882976192912 1 1 1 + 29 0.667094244045280 0.171178225626398 0.756291056703293 1 1 1 + 29 0.670469003763130 0.329460173218501 0.001898696194814 1 1 1 + 29 0.838415255493717 0.498666837292313 0.003890720592623 1 1 1 + 29 0.827661691115888 0.329733887877146 0.245144464478688 1 1 1 + 29 0.663229766892471 0.502514453930881 0.244667082533832 1 1 1 + 29 0.661973413179387 0.336851714853921 0.507921889829163 1 1 1 + 29 0.835802856497251 0.499475389913607 0.496900966581951 1 1 1 + 29 0.836848428422471 0.337754341939537 0.752013229359059 1 1 1 + 29 0.664723840472575 0.503390665731698 0.742451131414506 1 1 1 + 29 0.670965793257485 0.666095760398632 -0.006030913627622 1 1 1 + 29 0.834402779341959 0.834327306669325 0.005989972129283 1 1 1 + 29 0.832193854230914 0.670973942105239 0.248658616675314 1 1 1 + 29 0.662530306458581 0.837352218273639 0.254429358769213 1 1 1 + 29 0.671734924250444 0.663167308002227 0.497795468302577 1 1 1 + 29 0.837663981788436 0.828085172011800 0.499381058318062 1 1 1 + 29 0.831905752731332 0.669453630755852 0.754774089517666 1 1 1 + 29 0.667560047966517 0.837299611028364 0.756363177291382 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.242252540075591 -0.131420566876683 0.581576981162854 + 29 0.095336428483053 0.591999672135958 -0.234134375496251 + 29 -0.565129797719048 -0.048672916999023 0.248928265952401 + 29 0.374422769367085 -0.615797634366723 0.408139551731757 + 29 -0.076194595406736 0.316287122880345 -0.584425926563539 + 29 -0.468767174620646 -0.177174631808958 -0.333517791460872 + 29 0.417028374677734 -0.105019274026286 -0.440362065220658 + 29 0.319239617628903 0.369473411009002 -0.417148278583143 + 29 -0.211744908026871 -0.045081352839845 -0.204039672347076 + 29 -0.383425447807352 -0.312959273021788 0.356849761143879 + 29 0.767914089898329 -0.000790006481928 0.147074188534643 + 29 0.277121744578155 0.354243141717938 0.007651901206074 + 29 0.131631343564965 0.182160910252798 0.688211958234140 + 29 -0.232155393937224 -0.384496235814900 -0.002335084244781 + 29 0.143324064381829 0.121667375096907 -0.201921755840947 + 29 -0.459652630698425 -0.555155615490288 -0.229769583668633 + 29 0.034069472436149 0.406919782351611 -0.308601349094734 + 29 -0.345948636601998 -0.421166931805871 -0.218500499445547 + 29 0.114128339929676 -0.166938984176767 0.233369969533896 + 29 -0.390487985338930 0.102776064708765 0.112795947708040 + 29 -0.304916798388398 -0.054947504179375 0.035749171520026 + 29 0.435320214606753 0.282514646676491 -0.303564357251898 + 29 -0.533415409128924 0.073787877307479 0.276225202198492 + 29 -0.195475368956117 -0.075398490712040 -0.202753631748466 + 29 0.285973380064208 0.479002229772016 -0.009274741885674 + 29 0.515646894541058 -0.399221548334037 -0.369525089876835 + 29 0.450929290784145 -0.814497142414319 -0.393424195723479 + 29 -0.507593725800632 0.487466023959029 0.058542521838303 + 29 -0.066580223016923 -0.358297160713432 0.221619544366489 + 29 0.515491865057248 0.219166010844138 -0.208693863387872 + 29 0.265387204744860 -0.300321151044737 -0.153913525922315 + 29 -0.093744512768648 -0.465297772928378 0.413233094554469 + 29 -0.505908484525162 -0.446984616617245 0.433273599956599 + 29 0.091696603024149 -0.135449953115866 0.176475587659005 + 29 0.268566034948569 0.026021508923410 -0.282252719136197 + 29 -0.099456118395362 0.035459340459011 0.335271493764563 + 29 0.018079700988985 0.604514879912183 -0.416528475960564 + 29 -0.381079004532777 -0.623500152688973 0.557920150167002 + 29 0.454993060316529 0.459696494954007 -0.403874836344144 + 29 0.587287465388506 -0.035802172745968 -0.284432983364854 + 29 0.552361757685010 0.289651730952998 0.212195900399009 + 29 0.199763619072235 0.132149302996463 0.535027576481466 + 29 -0.485944163614631 0.197843046273684 -0.085823360645582 + 29 0.307685764099027 0.062105103608801 0.558735480710780 + 29 0.376936512672095 -0.214446611144396 -0.117377400334100 + 29 -0.503265623999162 0.478951610816254 -0.466189796997167 + 29 -0.553874057974368 -0.461040554939704 0.221267314933253 + 29 0.262882012160170 0.156964185805262 -0.156068387553696 + 29 -0.486980911652365 0.084858955575318 -0.382127860146635 + 29 -0.199911385334962 0.107476864387711 0.494950377046230 + 29 0.150648150595266 0.180217782125273 -0.408345825316974 + 29 -0.360296358073815 0.133345320550600 -0.106610700040089 + 29 0.073107896771938 0.175117720305362 -0.092225097763878 + 29 0.128669138169526 -0.286660510373348 -0.006222617178461 + 29 -0.564481997972418 -0.521024588207624 -0.149990374645999 + 29 -0.279980323550776 0.268911915764973 0.545523549015177 + 29 0.221938570430073 -0.582308775201633 0.308473311190229 + 29 0.372640204956036 -0.217888700457735 0.013884217545103 + 29 -0.461238717498005 -0.268341693694132 -0.614617079506902 + 29 -0.311081771058703 0.155631855134976 -0.305440612281588 + 29 -0.642209177072235 0.168278888267227 0.555309332347979 + 29 0.277318542194936 0.064941956946516 0.132918550801580 + 29 0.542878065926421 0.487563425387290 0.066107842622413 + 29 -0.358015744553974 0.170328015551878 -0.590522111673080 + 29 0.414244391075171 -0.036422172954995 -0.394039308931125 + 29 0.232396060672388 -0.120557751554739 0.270251236458844 + 29 -0.021033517194866 0.450012268559831 0.068263423325481 + 29 -0.607797143460688 0.472005126672220 0.120764794067552 + 29 0.605706244116704 -0.372194082296717 -0.106772142740228 + 29 0.615131119849143 -0.493923980117105 0.007933350667415 + 29 -0.193064460967665 0.252337269038008 0.191703711953955 + 29 0.216317431961381 0.651059058190644 0.548949395950672 + Velocity (bohr/fs) + 29 -0.001803629163309 -0.000973712227547 0.003162339516029 + 29 -0.002037225579185 0.004969719130816 -0.003401600170476 + 29 -0.004871559064797 -0.003111183656732 0.000234560314185 + 29 0.004003160251068 -0.003174722204891 0.003995769957317 + 29 -0.004729507729190 0.001373550638130 -0.005859047359856 + 29 -0.003214154179591 -0.003216329260723 -0.001844549378754 + 29 0.003950244886369 -0.002416112032083 -0.004444836983545 + 29 0.002654358928226 0.000993926360937 -0.004809765108573 + 29 -0.001859800706676 -0.004000054796887 0.001221099993336 + 29 -0.005658224713076 -0.004996208589241 0.005047527581328 + 29 0.004946602917140 0.000426967186389 0.005656492305007 + 29 0.002773403910258 0.004258328942758 0.001814176360539 + 29 0.000884641778309 0.001078217913461 0.004405528434705 + 29 -0.002426984152439 -0.002270343887336 0.004051803333109 + 29 0.005414691513774 0.000812108387940 -0.002886854251978 + 29 -0.004735840966297 -0.005436948067452 0.000369347150856 + 29 -0.001009127694484 0.004957307348356 -0.002585666927075 + 29 -0.002885084195003 -0.003633597003454 -0.001836650536000 + 29 0.002391266153232 -0.000662223670202 0.004985615620462 + 29 -0.002933106169472 -0.001177912342521 0.002906898580036 + 29 -0.002117315348103 -0.001877255938786 0.003015030544986 + 29 0.005534322855720 0.000884131252420 -0.001382102667358 + 29 -0.005669594841126 -0.002384197940624 0.004194138868083 + 29 -0.001372886685757 0.003293741548188 -0.004595223539088 + 29 0.002320313425362 0.005396229430221 0.002407872368162 + 29 0.004369176903268 -0.003953235120781 -0.006146340606928 + 29 0.004028603800763 -0.004737766410085 -0.003993546180400 + 29 -0.004638872095642 0.002224152740199 0.003588596323293 + 29 0.001963397037863 0.000235216265859 0.000429379759751 + 29 0.005325547203899 0.003065116696197 -0.002297597096022 + 29 0.004471568031864 -0.003122793709722 -0.005035035766283 + 29 0.001644670478021 -0.004745758191976 0.001598122281502 + 29 -0.004007224981490 -0.006103752956397 0.005087632287695 + 29 0.000874791573158 -0.002459525379541 0.003387833025548 + 29 0.002777453012654 -0.000775683354233 -0.005523101244420 + 29 -0.000841887168216 0.000991141259318 0.003139799234991 + 29 0.002838340262756 0.004429261565525 -0.002675969565534 + 29 -0.003683742564871 -0.005618565790583 0.004012046184032 + 29 0.003210469672040 0.003497848171238 0.001213183553603 + 29 0.003649967202579 -0.001489505849770 0.004243790046160 + 29 0.004425984015904 0.003845670624390 0.005258206732210 + 29 0.002593183286995 -0.000006029888529 0.005386531239111 + 29 -0.003337240899080 0.001164395172193 0.002606622371606 + 29 0.001593286653070 0.002441511353819 0.005269771558882 + 29 0.003468758004226 -0.003979191214518 0.003495134750546 + 29 -0.002853911411888 0.003531173981941 -0.002587641752217 + 29 -0.004352278665416 -0.003911692768646 0.004445582966018 + 29 0.004869611164225 0.000909097478692 0.001454182968264 + 29 -0.003947949389919 0.001092917379960 -0.004981216424314 + 29 -0.000189804187468 -0.001524593057015 0.003288633520589 + 29 -0.002443097241114 0.002736240598998 -0.004926186474136 + 29 -0.005334300428208 0.000210422458519 -0.001709659408571 + 29 0.002770081360304 0.002788216775514 -0.002096430138134 + 29 -0.001249628201961 0.000175319234560 0.000428250095981 + 29 -0.005646944485947 -0.004778498857449 -0.002152890826324 + 29 0.000827472395463 0.004769425464056 0.004077906472055 + 29 0.004033287226273 -0.003651761722030 0.001036829987645 + 29 0.005270090978026 -0.001236684834894 0.002891827034979 + 29 -0.005810986732080 -0.003730802244514 -0.002884336709023 + 29 -0.003503032721494 0.002644501521661 -0.003634615250242 + 29 -0.004508335994667 0.003765617915900 0.005269834878183 + 29 0.002443674407928 -0.000668872286514 -0.002504695280004 + 29 0.003308439805444 0.004399611604354 0.001435948573433 + 29 -0.001738416027461 0.003600912227293 -0.004935322005950 + 29 0.004338674852184 -0.000588395320962 -0.004034456194696 + 29 0.000920343217098 0.001274116902199 0.004186107685568 + 29 -0.001263358902975 0.004319336399618 -0.001095245137327 + 29 -0.003933797504668 0.003960552455479 0.003178566753366 + 29 0.004932488014412 -0.003472111026914 -0.001498984921296 + 29 0.004127764318484 -0.005307536880982 -0.000489578521772 + 29 -0.001379810537418 0.002832491622539 0.003366672477515 + 29 0.000724889591485 0.003668021671736 0.004091287024271 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459072E+06 + 29 0.1661383518E+03 -0.1678619966E+04 0.1899936586E+02 + 29 0.1661731170E+03 -0.1678478898E+04 0.1900016178E+02 + 29 0.1661736738E+03 -0.1678443313E+04 0.1900023855E+02 + 29 0.1661889105E+03 -0.1678365984E+04 0.1900086428E+02 + 29 0.1662048516E+03 -0.1678339095E+04 0.1900048221E+02 + 29 0.1661975743E+03 -0.1678309467E+04 0.1900107010E+02 + 29 0.1661471640E+03 -0.1678578238E+04 0.1900030518E+02 + 29 0.1661481621E+03 -0.1678663123E+04 0.1899822957E+02 + 29 0.1661686085E+03 -0.1678500576E+04 0.1899957105E+02 + 29 0.1661391411E+03 -0.1678696593E+04 0.1899662193E+02 + 29 0.1662090640E+03 -0.1678242608E+04 0.1900143787E+02 + 29 0.1661575776E+03 -0.1678558504E+04 0.1899996929E+02 + 29 0.1661818756E+03 -0.1678365596E+04 0.1900083287E+02 + 29 0.1661741183E+03 -0.1678336611E+04 0.1900094817E+02 + 29 0.1661690976E+03 -0.1678464425E+04 0.1899962655E+02 + 29 0.1662193430E+03 -0.1678281879E+04 0.1900152794E+02 + 29 0.1661879183E+03 -0.1678407337E+04 0.1900052631E+02 + 29 0.1661278901E+03 -0.1678614724E+04 0.1900052813E+02 + 29 0.1661453358E+03 -0.1678629796E+04 0.1899869117E+02 + 29 0.1661960532E+03 -0.1678364658E+04 0.1900017460E+02 + 29 0.1661759911E+03 -0.1678391819E+04 0.1900018814E+02 + 29 0.1661709871E+03 -0.1678579612E+04 0.1899838925E+02 + 29 0.1661276712E+03 -0.1678730496E+04 0.1899813387E+02 + 29 0.1661547040E+03 -0.1678437413E+04 0.1900102215E+02 + 29 0.1661364779E+03 -0.1678757943E+04 0.1899693758E+02 + 29 0.1661918252E+03 -0.1678295326E+04 0.1900046781E+02 + 29 0.1662186891E+03 -0.1678203565E+04 0.1900127398E+02 + 29 0.1661578353E+03 -0.1678612547E+04 0.1899835978E+02 + 29 0.1661761830E+03 -0.1678286673E+04 0.1900211963E+02 + 29 0.1661289606E+03 -0.1678644815E+04 0.1899818667E+02 + 29 0.1661916379E+03 -0.1678328578E+04 0.1900037317E+02 + 29 0.1661383319E+03 -0.1678646251E+04 0.1899916591E+02 + 29 0.1661649074E+03 -0.1678422661E+04 0.1899999006E+02 + 29 0.1661572911E+03 -0.1678407530E+04 0.1900164503E+02 + 29 0.1661656118E+03 -0.1678436640E+04 0.1899977113E+02 + 29 0.1661834799E+03 -0.1678410095E+04 0.1899962952E+02 + 29 0.1662009532E+03 -0.1678438921E+04 0.1899916119E+02 + 29 0.1662474787E+03 -0.1678194484E+04 0.1900128634E+02 + 29 0.1661895082E+03 -0.1678358999E+04 0.1900028994E+02 + 29 0.1661585682E+03 -0.1678436508E+04 0.1900072702E+02 + 29 0.1661558317E+03 -0.1678490560E+04 0.1900061279E+02 + 29 0.1661983863E+03 -0.1678338233E+04 0.1900044576E+02 + 29 0.1661703590E+03 -0.1678475128E+04 0.1899921710E+02 + 29 0.1661989786E+03 -0.1678315066E+04 0.1900141736E+02 + 29 0.1661689937E+03 -0.1678490291E+04 0.1899952950E+02 + 29 0.1661907197E+03 -0.1678375784E+04 0.1900081477E+02 + 29 0.1661580377E+03 -0.1678462615E+04 0.1899985693E+02 + 29 0.1661493052E+03 -0.1678596778E+04 0.1899914468E+02 + 29 0.1662260446E+03 -0.1678167068E+04 0.1900119770E+02 + 29 0.1661714290E+03 -0.1678472119E+04 0.1899963444E+02 + 29 0.1661840077E+03 -0.1678447597E+04 0.1899870414E+02 + 29 0.1661972145E+03 -0.1678286996E+04 0.1900149718E+02 + 29 0.1661582420E+03 -0.1678398347E+04 0.1900024416E+02 + 29 0.1661205644E+03 -0.1678638269E+04 0.1899897365E+02 + 29 0.1661464568E+03 -0.1678474016E+04 0.1899983113E+02 + 29 0.1661824774E+03 -0.1678349585E+04 0.1900105947E+02 + 29 0.1662036653E+03 -0.1678242527E+04 0.1900114097E+02 + 29 0.1661461339E+03 -0.1678492783E+04 0.1899958602E+02 + 29 0.1661491246E+03 -0.1678626818E+04 0.1899878184E+02 + 29 0.1661328334E+03 -0.1678552530E+04 0.1900055836E+02 + 29 0.1661824621E+03 -0.1678402576E+04 0.1899946170E+02 + 29 0.1661555548E+03 -0.1678493077E+04 0.1899939948E+02 + 29 0.1661807786E+03 -0.1678374741E+04 0.1900132205E+02 + 29 0.1661874454E+03 -0.1678479793E+04 0.1899925713E+02 + 29 0.1661520556E+03 -0.1678531789E+04 0.1899962047E+02 + 29 0.1661910566E+03 -0.1678353258E+04 0.1900017446E+02 + 29 0.1661726992E+03 -0.1678293797E+04 0.1900212757E+02 + 29 0.1661742239E+03 -0.1678452964E+04 0.1899942351E+02 + 29 0.1661333361E+03 -0.1678718675E+04 0.1899807120E+02 + 29 0.1661919118E+03 -0.1678292143E+04 0.1900153287E+02 + 29 0.1661887067E+03 -0.1678450414E+04 0.1899932770E+02 + 29 0.1661702571E+03 -0.1678493378E+04 0.1899970098E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1400000000E+02, Etot,Ep,Ek (eV) = -0.3576793067E+06 -0.3576814142E+06 0.2107558264E+01, SCF = 4 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1400000000E+02 0.22646E+03 0.50000E+03 0.59290E+03 0.10000E+03 0.83006E+04 + TOTAL MOMENTUM + 0.56602E+00 -0.53303E+00 0.23796E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3209070678E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731963E+03 -0.535580E+00 -0.190503E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.535579E+00 0.731926E+03 -0.280039E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.190487E+00 -0.280043E+00 0.732210E+03 + Pressure Internal(Hartree/bohr^3) + -0.4663258801E-02 0.3412119734E-05 0.1213623496E-05 + 0.3412119734E-05 -0.4663025850E-02 0.1784108725E-05 + 0.1213623496E-05 0.1784108725E-05 -0.4664829414E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998044408168993 0.998937822839360 0.005416475953400 1 1 1 + 29 0.164871468934036 0.171953329580186 0.994847708189309 1 1 1 + 29 0.161507902618482 0.997034326369986 0.250752928303865 1 1 1 + 29 0.004138041791827 0.163027635643697 0.256235756883679 1 1 1 + 29 0.995490295931126 0.001630154804645 0.490837444425565 1 1 1 + 29 0.163144997829141 0.163459625141441 0.496875272320724 1 1 1 + 29 0.170819911314973 0.997628531816771 0.743056056530385 1 1 1 + 29 0.002840897975136 0.168015942122509 0.742580478146507 1 1 1 + 29 0.998014698767780 0.329557521261713 0.001358716971390 1 1 1 + 29 0.160948154861370 0.494970240412615 0.007663892859345 1 1 1 + 29 0.172123981465152 0.333736817565240 0.258156036128173 1 1 1 + 29 0.002902746971368 0.504385749586973 0.252561139146870 1 1 1 + 29 0.000981161118249 0.334535943455717 0.507319963942096 1 1 1 + 29 0.164148842967860 0.497464951099454 0.505654686820602 1 1 1 + 29 0.171871838709658 0.334219413474528 0.745633620268280 1 1 1 + 29 0.995090146270047 0.494328977962867 0.750133518732632 1 1 1 + 29 0.999081289006744 0.671734366220225 0.995877102283881 1 1 1 + 29 0.163578910282302 0.829479465042597 0.997062262495816 1 1 1 + 29 0.169025422501528 0.665864162075442 0.257362896993943 1 1 1 + 29 0.996840752830907 0.832351773160596 0.254237656916008 1 1 1 + 29 0.997687360206573 0.664847107012812 0.504277247002039 1 1 1 + 29 0.172309937385474 0.834472930452770 0.497569064029271 1 1 1 + 29 0.160775391367567 0.664513575680262 0.756312537970062 1 1 1 + 29 0.998511091834994 0.836317085876334 0.743256161763845 1 1 1 + 29 0.335819183312448 0.005572940886622 0.003357060461452 1 1 1 + 29 0.504652801884824 0.162546796850173 0.990760964279363 1 1 1 + 29 0.504264923168109 0.994678212158585 0.243771738484577 1 1 1 + 29 0.328424468177393 0.169281546408418 0.255142403435725 1 1 1 + 29 0.335085713285222 0.999823976783232 0.500976700744659 1 1 1 + 29 0.505539593302479 0.169765631474109 0.496455201240229 1 1 1 + 29 0.504461482968223 0.996766700504569 0.742704927088176 1 1 1 + 29 0.334754642424058 0.161716003764059 0.752944415742108 1 1 1 + 29 0.329034735464913 0.327152420120243 0.007846521215015 1 1 1 + 29 0.500912740847903 0.497570552031292 0.005023933501415 1 1 1 + 29 0.502884189791911 0.332641318012200 0.241832465017536 1 1 1 + 29 0.332440221290957 0.500967109007908 0.254934994235610 1 1 1 + 29 0.336004273130935 0.338140966132076 0.495560664301827 1 1 1 + 29 0.496139123575940 0.494076624078661 0.506539874367864 1 1 1 + 29 0.503508603292085 0.337097939707331 0.751034531102233 1 1 1 + 29 0.337385322266594 0.498564978283906 0.755448047021029 1 1 1 + 29 0.338085966837650 0.670587851404943 0.007723402847417 1 1 1 + 29 0.502637390873202 0.833464787755638 0.008407406728428 1 1 1 + 29 0.496344661962558 0.667970129981481 0.253513126569644 1 1 1 + 29 0.335166372199107 0.835673438792414 0.258284208699022 1 1 1 + 29 0.336987038322261 0.662729071574320 0.504682965552510 1 1 1 + 29 0.496766216364452 0.837171692401423 0.495589831424775 1 1 1 + 29 0.495309896875156 0.662490262416464 0.756623443306848 1 1 1 + 29 0.338169179142899 0.834365105957413 0.751771945276662 1 1 1 + 29 0.662459792794610 0.001111277778353 0.992405828190541 1 1 1 + 29 0.832929984080011 0.165366330270695 0.005426340693908 1 1 1 + 29 0.831226161920529 0.002754856484695 0.242445157342556 1 1 1 + 29 0.661306300135258 0.166998948094654 0.247417771050829 1 1 1 + 29 0.669317176860205 0.002797548515534 0.496907172477118 1 1 1 + 29 0.832319464469009 0.166511067717141 0.500590440425023 1 1 1 + 29 0.827441738884507 0.994958059420910 0.746730301612704 1 1 1 + 29 0.667135724183601 0.171404154444083 0.756577505601471 1 1 1 + 29 0.670660099749172 0.329289818829694 0.001969747815217 1 1 1 + 29 0.838664373354101 0.498609290610867 0.004097763963765 1 1 1 + 29 0.827387356916640 0.329557564130029 0.244944254774233 1 1 1 + 29 0.663064621058807 0.502639678975252 0.244409877241001 1 1 1 + 29 0.661762563758633 0.337030400798682 0.508293633493742 1 1 1 + 29 0.835917638821733 0.499442987909135 0.496720120977178 1 1 1 + 29 0.837002659846156 0.337961078908576 0.752115416904523 1 1 1 + 29 0.664643308206852 0.503561470313769 0.742103723490784 1 1 1 + 29 0.671170131992482 0.666067910662954 0.993684162638202 1 1 1 + 29 0.834445114824901 0.834389006377953 0.006287058715619 1 1 1 + 29 0.832133657830251 0.671177107202528 0.248579430785426 1 1 1 + 29 0.662346658959561 0.837538092636951 0.254655825654831 1 1 1 + 29 0.671966288060545 0.663004066181660 0.497689190683642 1 1 1 + 29 0.837856842715257 0.827835113124621 0.499345898635251 1 1 1 + 29 0.831841196283195 0.669587159214318 0.755013289898408 1 1 1 + 29 0.667593160114108 0.837470261624507 0.756650548947080 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001955591831007 -0.001062177160640 0.005416475953400 1 1 1 + 29 0.164871468934037 0.171953329580186 -0.005152291810691 1 1 1 + 29 0.161507902618482 -0.002965673630014 0.250752928303865 1 1 1 + 29 0.004138041791827 0.163027635643697 0.256235756883680 1 1 1 + 29 -0.004509704068874 0.001630154804644 0.490837444425565 1 1 1 + 29 0.163144997829141 0.163459625141441 0.496875272320724 1 1 1 + 29 0.170819911314973 -0.002371468183229 0.743056056530385 1 1 1 + 29 0.002840897975136 0.168015942122509 0.742580478146507 1 1 1 + 29 -0.001985301232220 0.329557521261713 0.001358716971389 1 1 1 + 29 0.160948154861371 0.494970240412615 0.007663892859345 1 1 1 + 29 0.172123981465152 0.333736817565240 0.258156036128173 1 1 1 + 29 0.002902746971368 0.504385749586974 0.252561139146870 1 1 1 + 29 0.000981161118248 0.334535943455716 0.507319963942096 1 1 1 + 29 0.164148842967860 0.497464951099454 0.505654686820602 1 1 1 + 29 0.171871838709659 0.334219413474528 0.745633620268280 1 1 1 + 29 -0.004909853729953 0.494328977962866 0.750133518732633 1 1 1 + 29 -0.000918710993256 0.671734366220224 -0.004122897716118 1 1 1 + 29 0.163578910282302 0.829479465042597 -0.002937737504183 1 1 1 + 29 0.169025422501527 0.665864162075442 0.257362896993943 1 1 1 + 29 -0.003159247169093 0.832351773160596 0.254237656916008 1 1 1 + 29 -0.002312639793428 0.664847107012812 0.504277247002039 1 1 1 + 29 0.172309937385474 0.834472930452770 0.497569064029271 1 1 1 + 29 0.160775391367567 0.664513575680262 0.756312537970062 1 1 1 + 29 -0.001488908165006 0.836317085876334 0.743256161763845 1 1 1 + 29 0.335819183312447 0.005572940886622 0.003357060461451 1 1 1 + 29 0.504652801884825 0.162546796850173 -0.009239035720637 1 1 1 + 29 0.504264923168109 -0.005321787841414 0.243771738484577 1 1 1 + 29 0.328424468177393 0.169281546408419 0.255142403435725 1 1 1 + 29 0.335085713285222 -0.000176023216768 0.500976700744659 1 1 1 + 29 0.505539593302479 0.169765631474109 0.496455201240229 1 1 1 + 29 0.504461482968223 -0.003233299495431 0.742704927088176 1 1 1 + 29 0.334754642424058 0.161716003764060 0.752944415742108 1 1 1 + 29 0.329034735464913 0.327152420120243 0.007846521215015 1 1 1 + 29 0.500912740847902 0.497570552031292 0.005023933501414 1 1 1 + 29 0.502884189791912 0.332641318012200 0.241832465017536 1 1 1 + 29 0.332440221290957 0.500967109007908 0.254934994235610 1 1 1 + 29 0.336004273130936 0.338140966132076 0.495560664301827 1 1 1 + 29 0.496139123575940 0.494076624078660 0.506539874367863 1 1 1 + 29 0.503508603292085 0.337097939707331 0.751034531102233 1 1 1 + 29 0.337385322266594 0.498564978283907 0.755448047021029 1 1 1 + 29 0.338085966837650 0.670587851404943 0.007723402847418 1 1 1 + 29 0.502637390873202 0.833464787755638 0.008407406728428 1 1 1 + 29 0.496344661962558 0.667970129981480 0.253513126569644 1 1 1 + 29 0.335166372199107 0.835673438792414 0.258284208699022 1 1 1 + 29 0.336987038322261 0.662729071574320 0.504682965552510 1 1 1 + 29 0.496766216364452 0.837171692401423 0.495589831424775 1 1 1 + 29 0.495309896875155 0.662490262416464 0.756623443306847 1 1 1 + 29 0.338169179142899 0.834365105957414 0.751771945276662 1 1 1 + 29 0.662459792794610 0.001111277778352 -0.007594171809458 1 1 1 + 29 0.832929984080011 0.165366330270695 0.005426340693908 1 1 1 + 29 0.831226161920528 0.002754856484694 0.242445157342556 1 1 1 + 29 0.661306300135258 0.166998948094653 0.247417771050828 1 1 1 + 29 0.669317176860205 0.002797548515534 0.496907172477118 1 1 1 + 29 0.832319464469009 0.166511067717141 0.500590440425024 1 1 1 + 29 0.827441738884508 -0.005041940579089 0.746730301612704 1 1 1 + 29 0.667135724183601 0.171404154444083 0.756577505601471 1 1 1 + 29 0.670660099749173 0.329289818829694 0.001969747815217 1 1 1 + 29 0.838664373354102 0.498609290610868 0.004097763963764 1 1 1 + 29 0.827387356916640 0.329557564130029 0.244944254774233 1 1 1 + 29 0.663064621058807 0.502639678975252 0.244409877241001 1 1 1 + 29 0.661762563758633 0.337030400798682 0.508293633493742 1 1 1 + 29 0.835917638821732 0.499442987909135 0.496720120977178 1 1 1 + 29 0.837002659846156 0.337961078908576 0.752115416904523 1 1 1 + 29 0.664643308206852 0.503561470313769 0.742103723490784 1 1 1 + 29 0.671170131992482 0.666067910662954 -0.006315837361798 1 1 1 + 29 0.834445114824901 0.834389006377953 0.006287058715619 1 1 1 + 29 0.832133657830251 0.671177107202528 0.248579430785427 1 1 1 + 29 0.662346658959561 0.837538092636951 0.254655825654831 1 1 1 + 29 0.671966288060544 0.663004066181660 0.497689190683642 1 1 1 + 29 0.837856842715257 0.827835113124622 0.499345898635251 1 1 1 + 29 0.831841196283195 0.669587159214318 0.755013289898408 1 1 1 + 29 0.667593160114107 0.837470261624507 0.756650548947080 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.251646099664028 -0.134552315998292 0.600969096546882 + 29 0.097832891421165 0.619466983219206 -0.244872790270919 + 29 -0.591561836992724 -0.049527071041303 0.257543654419918 + 29 0.392552737582731 -0.642792975392696 0.429744313092247 + 29 -0.079835170973660 0.330285156865450 -0.612508436419496 + 29 -0.487020701413225 -0.182658215434137 -0.348898571411825 + 29 0.434049350733049 -0.109725548423103 -0.460489176697299 + 29 0.330821389896603 0.381454712275691 -0.436491666342950 + 29 -0.216439984725387 -0.047277040468328 -0.210941770237365 + 29 -0.404429153223872 -0.328337294696553 0.375976356945640 + 29 0.802512701544283 -0.000962275608941 0.154519799908490 + 29 0.287473052130200 0.364704043453688 0.006750987452793 + 29 0.133588333726272 0.190738310327679 0.713424049576833 + 29 -0.242851736555573 -0.401688264812706 -0.001486703651494 + 29 0.151414911498177 0.129342758222102 -0.211844593401373 + 29 -0.483364805239698 -0.583746489854445 -0.238258505693567 + 29 0.038163848895359 0.425523717422985 -0.323085354032209 + 29 -0.358616377207992 -0.439304184993791 -0.226419053600180 + 29 0.119513956008125 -0.173934449364232 0.243660350753940 + 29 -0.407859571654433 0.107388933743329 0.119182768237455 + 29 -0.316966580892488 -0.054764603749023 0.036362482504217 + 29 0.454426675641291 0.293880106361959 -0.317022006035989 + 29 -0.556596338220318 0.077797179348535 0.292619528586944 + 29 -0.204696917321148 -0.076525468489715 -0.214977383848069 + 29 0.298339275595974 0.499946965743454 -0.008338555488818 + 29 0.538494575290692 -0.421393816142164 -0.386504396254795 + 29 0.469412894833921 -0.851294763326516 -0.413822522600591 + 29 -0.525642485493192 0.507373824151815 0.059778459174248 + 29 -0.068612223274806 -0.372135803722173 0.228488270709002 + 29 0.539013064799458 0.229720164183336 -0.221614098370904 + 29 0.278278582291438 -0.316507264761296 -0.163416975069955 + 29 -0.094413162450436 -0.484489134294130 0.428152542400266 + 29 -0.530277630973371 -0.473699024261853 0.456243270191187 + 29 0.096082620953338 -0.144370898729375 0.184911661030043 + 29 0.281100203257312 0.026083278270820 -0.297882969866333 + 29 -0.103063236612287 0.036424190552728 0.350240082568626 + 29 0.018619583811433 0.629944747558737 -0.434350378046068 + 29 -0.398240188050642 -0.655034122413626 0.583413325742665 + 29 0.470385490574494 0.479595067520645 -0.420943500670914 + 29 0.611196199038313 -0.036016838726328 -0.293453654148504 + 29 0.576856504531377 0.301258101057535 0.224010895239056 + 29 0.209340162699558 0.139688482041700 0.559488524084711 + 29 -0.504479410305255 0.206102936082650 -0.090447627548732 + 29 0.319252951514754 0.066813532153448 0.584363030771025 + 29 0.394046179335511 -0.226945300589143 -0.120363458891111 + 29 -0.521359962414677 0.496294578759839 -0.482351647298982 + 29 -0.574591277154869 -0.478383743511950 0.227778181617603 + 29 0.274528407062202 0.161203679428789 -0.160842186091221 + 29 -0.510630526881278 0.088023608986850 -0.400149800483082 + 29 -0.207321667845436 0.111286369308614 0.513840775613093 + 29 0.153843957035522 0.186827947986028 -0.428778217574934 + 29 -0.379217418180990 0.140594973148136 -0.108886531824623 + 29 0.078800529411531 0.181169093341721 -0.094774215502630 + 29 0.131690183694340 -0.298308321128346 -0.006106250015732 + 29 -0.591175076290012 -0.544328192085393 -0.156249477413282 + 29 -0.291544834417046 0.282961296594187 0.574764463753621 + 29 0.233222027052663 -0.607475339471769 0.319848344694179 + 29 0.389375707597413 -0.226239865564857 0.011138159416390 + 29 -0.482780480040459 -0.283051184637124 -0.642493125326693 + 29 -0.328632425593863 0.163551816369575 -0.319835118719110 + 29 -0.674204872164612 0.177179875043622 0.583226543100872 + 29 0.288857499327068 0.068462416004306 0.137609479175093 + 29 0.570456225622571 0.512442183704375 0.070116585531120 + 29 -0.373073638833705 0.176156022332209 -0.615907742966525 + 29 0.433572739734051 -0.036525005258737 -0.410281900406282 + 29 0.242751823813958 -0.125204876348804 0.283200870032811 + 29 -0.022557408007381 0.470489034066264 0.070920104319363 + 29 -0.639473464998496 0.496047346008155 0.126777952677277 + 29 0.627186901595536 -0.387658065483077 -0.106498780276894 + 29 0.644601235955277 -0.515680655423140 0.005516117400518 + 29 -0.203134424209850 0.262569999580342 0.202517629877166 + 29 0.222831702636194 0.680853223960881 0.569774741676018 + Velocity (bohr/fs) + 29 -0.001665403781742 -0.000899183020788 0.002875433134552 + 29 -0.001986791655342 0.004609881150009 -0.003204587406098 + 29 -0.004523169530999 -0.002978827079770 0.000154347377339 + 29 0.003742701928330 -0.002876642241940 0.003725614225623 + 29 -0.004527354202126 0.001230225485175 -0.005467370904330 + 29 -0.002957185481475 -0.003043146843411 -0.001678234701455 + 29 0.003679966889678 -0.002293836414045 -0.004148710251569 + 29 0.002461743708177 0.000850378913904 -0.004506378607059 + 29 -0.001728683115936 -0.003834654112678 0.001232976414788 + 29 -0.005331769717422 -0.004715601773658 0.004752084484951 + 29 0.004537128968185 0.000410946236338 0.005398535097465 + 29 0.002588280765801 0.003994907691069 0.001743028887735 + 29 0.000813612175674 0.000984659200172 0.004040423590836 + 29 -0.002267667414462 -0.002073202979652 0.003897966519110 + 29 0.005166911683585 0.000745842043157 -0.002718634811732 + 29 -0.004422692837528 -0.005069520612548 0.000421140845535 + 29 -0.000980845136652 0.004651282442900 -0.002398254716583 + 29 -0.002676007902754 -0.003374061427041 -0.001704059892195 + 29 0.002267277714852 -0.000589021445638 0.004728529698922 + 29 -0.002709002148379 -0.001162610267696 0.002763498542056 + 29 -0.001949127070914 -0.001790292188752 0.002890008852909 + 29 0.005198249179504 0.000769329223305 -0.001242108695580 + 29 -0.005300183862564 -0.002314692107149 0.003954287292617 + 29 -0.001264262866297 0.003189629584041 -0.004361356878381 + 29 0.002149678227041 0.005052863645489 0.002318610597685 + 29 0.004054360201243 -0.003687130183994 -0.005805767051116 + 29 0.003745592677008 -0.004322828384346 -0.003727786761354 + 29 -0.004316721954658 0.001999407518702 0.003435218570955 + 29 0.001907616874345 0.000329048793202 0.000349676314797 + 29 0.004974241419263 0.002885162978344 -0.002149500579295 + 29 0.004224689789909 -0.002917007859668 -0.004798541588550 + 29 0.001608487703425 -0.004431279542338 0.001418824681545 + 29 -0.003708725601619 -0.005741630110147 0.004768609997713 + 29 0.000815035512712 -0.002326437509416 0.003207897522634 + 29 0.002594276502522 -0.000753462378343 -0.005231026906750 + 29 -0.000781310384761 0.000943262327351 0.002923699643076 + 29 0.002725034118381 0.004086779328218 -0.002454269744578 + 29 -0.003433716995673 -0.005224568128720 0.003698565656485 + 29 0.002957920879299 0.003232392202838 0.001283038214982 + 29 0.003342239184644 -0.001422648189963 0.004163427025663 + 29 0.004098437342100 0.003615990534162 0.004996480147487 + 29 0.002436808945610 -0.000044056062627 0.005027271149482 + 29 -0.003070708263047 0.001063183853486 0.002532116182915 + 29 0.001444352551119 0.002330346392629 0.004908123005085 + 29 0.003228096598515 -0.003765465715960 0.003395426728221 + 29 -0.002600980470399 0.003259388373494 -0.002355563119656 + 29 -0.004027646142679 -0.003630450544051 0.004213010738262 + 29 0.004608447707740 0.000829684674050 0.001443377294408 + 29 -0.003657137064207 0.001026947092039 -0.004681340449732 + 29 -0.000125262422047 -0.001497292401130 0.003021367955364 + 29 -0.002392866042578 0.002580334598381 -0.004620688585303 + 29 -0.005026990060512 0.000163853511802 -0.001614193914006 + 29 0.002643162436183 0.002631844579936 -0.001990239119356 + 29 -0.001238657616964 0.000250962587602 0.000413668716707 + 29 -0.005269158180232 -0.004446509117761 -0.002027767840892 + 29 0.000876376622986 0.004510043747629 0.003764878394274 + 29 0.003815562980583 -0.003345189625970 0.000908902392972 + 29 0.004962060264662 -0.001127064341075 0.002778126331136 + 29 -0.005456734319025 -0.003511059913947 -0.002597528839914 + 29 -0.003279538944634 0.002498826461084 -0.003408140083171 + 29 -0.004151307502195 0.003573530346564 0.004908826014743 + 29 0.002270891505157 -0.000662162182710 -0.002447337394262 + 29 0.003025707189896 0.004091253909166 0.001362067640815 + 29 -0.001569295268822 0.003414955695721 -0.004577503396014 + 29 0.004054056448414 -0.000555711415869 -0.003767549803362 + 29 0.000818410043528 0.001260159089428 0.003948728314405 + 29 -0.001209090052414 0.004025225903053 -0.001073103432286 + 29 -0.003608389666254 0.003673419803155 0.003022625757781 + 29 0.004571053183472 -0.003232888279226 -0.001411859484022 + 29 0.003793212548913 -0.004963236142480 -0.000472818218014 + 29 -0.001271482096995 0.002652109781630 0.003182922432437 + 29 0.000635469375143 0.003340828275208 0.003777969229515 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459071E+06 + 29 0.1661369993E+03 -0.1678546835E+04 0.1899892618E+02 + 29 0.1661745758E+03 -0.1678498936E+04 0.1900020159E+02 + 29 0.1661748701E+03 -0.1678424625E+04 0.1900015252E+02 + 29 0.1661929269E+03 -0.1678407134E+04 0.1900111379E+02 + 29 0.1662106879E+03 -0.1678454104E+04 0.1900110881E+02 + 29 0.1661993409E+03 -0.1678252947E+04 0.1900083420E+02 + 29 0.1661488995E+03 -0.1678624015E+04 0.1900059191E+02 + 29 0.1661487512E+03 -0.1678647075E+04 0.1899799353E+02 + 29 0.1661672404E+03 -0.1678409067E+04 0.1899895658E+02 + 29 0.1661451920E+03 -0.1679019361E+04 0.1899813139E+02 + 29 0.1662145089E+03 -0.1678347065E+04 0.1900203492E+02 + 29 0.1661578175E+03 -0.1678514959E+04 0.1899970696E+02 + 29 0.1661830706E+03 -0.1678308014E+04 0.1900056854E+02 + 29 0.1661741886E+03 -0.1678276975E+04 0.1900070837E+02 + 29 0.1661687106E+03 -0.1678438055E+04 0.1899937219E+02 + 29 0.1662260318E+03 -0.1678371376E+04 0.1900209141E+02 + 29 0.1661900742E+03 -0.1678380255E+04 0.1900040213E+02 + 29 0.1661267461E+03 -0.1678580042E+04 0.1900034685E+02 + 29 0.1661442262E+03 -0.1678589871E+04 0.1899837385E+02 + 29 0.1661968703E+03 -0.1678267987E+04 0.1899969050E+02 + 29 0.1661758808E+03 -0.1678299520E+04 0.1899976385E+02 + 29 0.1661728588E+03 -0.1678571625E+04 0.1899826827E+02 + 29 0.1661297614E+03 -0.1678849348E+04 0.1899856908E+02 + 29 0.1661535000E+03 -0.1678382089E+04 0.1900069037E+02 + 29 0.1661361283E+03 -0.1678785104E+04 0.1899675259E+02 + 29 0.1661993553E+03 -0.1678521155E+04 0.1900168887E+02 + 29 0.1662269914E+03 -0.1678355552E+04 0.1900216156E+02 + 29 0.1661587104E+03 -0.1678624720E+04 0.1899816221E+02 + 29 0.1661749234E+03 -0.1678150543E+04 0.1900154680E+02 + 29 0.1661290486E+03 -0.1678688537E+04 0.1899824095E+02 + 29 0.1661953151E+03 -0.1678393158E+04 0.1900071881E+02 + 29 0.1661366949E+03 -0.1678602343E+04 0.1899875068E+02 + 29 0.1661723537E+03 -0.1678732031E+04 0.1900166345E+02 + 29 0.1661559924E+03 -0.1678313067E+04 0.1900121791E+02 + 29 0.1661650355E+03 -0.1678407716E+04 0.1899946221E+02 + 29 0.1661817312E+03 -0.1678297626E+04 0.1899892929E+02 + 29 0.1662044152E+03 -0.1678435882E+04 0.1899906166E+02 + 29 0.1662577466E+03 -0.1678381674E+04 0.1900239331E+02 + 29 0.1661896231E+03 -0.1678291288E+04 0.1899979161E+02 + 29 0.1661573200E+03 -0.1678375046E+04 0.1900022263E+02 + 29 0.1661602135E+03 -0.1678652967E+04 0.1900151868E+02 + 29 0.1662001633E+03 -0.1678326793E+04 0.1900030193E+02 + 29 0.1661697932E+03 -0.1678394130E+04 0.1899870507E+02 + 29 0.1662017900E+03 -0.1678296605E+04 0.1900135823E+02 + 29 0.1661695975E+03 -0.1678480083E+04 0.1899937962E+02 + 29 0.1661934614E+03 -0.1678353555E+04 0.1900068694E+02 + 29 0.1661615966E+03 -0.1678586019E+04 0.1900046453E+02 + 29 0.1661472560E+03 -0.1678532850E+04 0.1899863332E+02 + 29 0.1662301104E+03 -0.1678173777E+04 0.1900121458E+02 + 29 0.1661710626E+03 -0.1678377802E+04 0.1899909302E+02 + 29 0.1661862490E+03 -0.1678433556E+04 0.1899856019E+02 + 29 0.1661981312E+03 -0.1678227275E+04 0.1900115865E+02 + 29 0.1661566393E+03 -0.1678311286E+04 0.1899973705E+02 + 29 0.1661159429E+03 -0.1678514066E+04 0.1899822893E+02 + 29 0.1661510495E+03 -0.1678641960E+04 0.1900074810E+02 + 29 0.1661839129E+03 -0.1678345993E+04 0.1900103039E+02 + 29 0.1662065944E+03 -0.1678208229E+04 0.1900101293E+02 + 29 0.1661459007E+03 -0.1678484608E+04 0.1899948622E+02 + 29 0.1661538992E+03 -0.1678779798E+04 0.1899956458E+02 + 29 0.1661314442E+03 -0.1678516815E+04 0.1900032803E+02 + 29 0.1661888273E+03 -0.1678587661E+04 0.1900043572E+02 + 29 0.1661533481E+03 -0.1678385998E+04 0.1899878542E+02 + 29 0.1661830382E+03 -0.1678367639E+04 0.1900139443E+02 + 29 0.1661899769E+03 -0.1678501295E+04 0.1899925368E+02 + 29 0.1661530367E+03 -0.1678533447E+04 0.1899961603E+02 + 29 0.1661917111E+03 -0.1678272074E+04 0.1899978107E+02 + 29 0.1661731218E+03 -0.1678218552E+04 0.1900190391E+02 + 29 0.1661769941E+03 -0.1678488318E+04 0.1899953857E+02 + 29 0.1661345057E+03 -0.1678761910E+04 0.1899812153E+02 + 29 0.1661969728E+03 -0.1678365023E+04 0.1900205416E+02 + 29 0.1661891413E+03 -0.1678370944E+04 0.1899888316E+02 + 29 0.1661723232E+03 -0.1678494320E+04 0.1899961082E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1500000000E+02, Etot,Ep,Ek (eV) = -0.3576794305E+06 -0.3576812963E+06 0.1865840112E+01, SCF = 3 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1500000000E+02 0.20048E+03 0.50000E+03 0.56674E+03 0.10000E+03 0.85011E+04 + TOTAL MOMENTUM + 0.54784E+00 -0.51630E+00 0.23052E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2470042558E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732220E+03 -0.594096E+00 -0.163151E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.594080E+00 0.732232E+03 -0.263498E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.163156E+00 -0.263536E+00 0.732503E+03 + Pressure Internal(Hartree/bohr^3) + -0.4664897836E-02 0.3784873473E-05 0.1039432222E-05 + 0.3784873473E-05 -0.4664971018E-02 0.1678840554E-05 + 0.1039432222E-05 0.1678840554E-05 -0.4666701522E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997966346187288 0.998895666500428 0.005616899819610 1 1 1 + 29 0.164775561062305 0.172169945941593 0.994619887774712 1 1 1 + 29 0.161295247220952 0.996891901372544 0.250761325162894 1 1 1 + 29 0.004314681151043 0.162894254053337 0.256499097587089 1 1 1 + 29 0.995273863948182 0.001686809745870 0.490450799479219 1 1 1 + 29 0.163006667352534 0.163315047725539 0.496758276317050 1 1 1 + 29 0.170993253885431 0.997519358158887 0.742762620482223 1 1 1 + 29 0.002956574149851 0.168054033957868 0.742261076720044 1 1 1 + 29 0.997933357868887 0.329374061923865 0.001449570413578 1 1 1 + 29 0.160695436654780 0.494746522550277 0.008001593139414 1 1 1 + 29 0.172335831764263 0.333756520379711 0.258542533001806 1 1 1 + 29 0.003024790818296 0.504574671433473 0.252686379860487 1 1 1 + 29 0.001019222900287 0.334581803914946 0.507602963625234 1 1 1 + 29 0.164041853859297 0.497368392377362 0.505934938694821 1 1 1 + 29 0.172118423596677 0.334254256795681 0.745440390207819 1 1 1 + 29 0.994881550486255 0.494090082091939 0.750166293265311 1 1 1 + 29 0.999034011748999 0.671954322192421 0.995708071341548 1 1 1 + 29 0.163453158953753 0.829320820823293 0.996942125986295 1 1 1 + 29 0.169133254834549 0.665837146563801 0.257700290816136 1 1 1 + 29 0.996713764251936 0.832295300394318 0.254435083663468 1 1 1 + 29 0.997596156225388 0.664761683464572 0.504484637088425 1 1 1 + 29 0.172555906745749 0.834507749671525 0.497483088271228 1 1 1 + 29 0.160525250393984 0.664402092001678 0.756593756025268 1 1 1 + 29 0.998451927899977 0.836470495222278 0.742944864415754 1 1 1 + 29 0.335920129606011 0.005811624015125 0.003523839610805 1 1 1 + 29 0.504843358735323 0.162373022514131 0.990347622014328 1 1 1 + 29 0.504441163967066 0.994476973888876 0.243508074695519 1 1 1 + 29 0.328221246875332 0.169373829669241 0.255388744802721 1 1 1 + 29 0.335177622219951 0.999842348179716 0.500999444940959 1 1 1 + 29 0.505774235175878 0.169902308064162 0.496302990321571 1 1 1 + 29 0.504662021909436 0.996629104113790 0.742361658776644 1 1 1 + 29 0.334832394808239 0.161507004288247 0.753041931238345 1 1 1 + 29 0.328860686985925 0.326880541934564 0.008184568187678 1 1 1 + 29 0.500951132943873 0.497460057954296 0.005252620415585 1 1 1 + 29 0.503006565540672 0.332605023319229 0.241459513564757 1 1 1 + 29 0.332403494375703 0.501012063741112 0.255141516319086 1 1 1 + 29 0.336134750165519 0.338332437719890 0.495388772578289 1 1 1 + 29 0.495977333185841 0.493830795161033 0.506799659678109 1 1 1 + 29 0.503647085264559 0.337249512356355 0.751131184918281 1 1 1 + 29 0.337541240083205 0.498497044396621 0.755750444093527 1 1 1 + 29 0.338278368166404 0.670759055640789 0.008080266386164 1 1 1 + 29 0.502752720887282 0.833461700045640 0.008762967373773 1 1 1 + 29 0.496201012498580 0.668019646649509 0.253696115949252 1 1 1 + 29 0.335233367051809 0.835784662198907 0.258630942693477 1 1 1 + 29 0.337139002916844 0.662550183889266 0.504928334453386 1 1 1 + 29 0.496645198273601 0.837324442241314 0.495425539170841 1 1 1 + 29 0.495120872641842 0.662319602911736 0.756923941433398 1 1 1 + 29 0.338388137281980 0.834403745092248 0.751877399902896 1 1 1 + 29 0.662288079586723 0.001159882823458 0.992073467298737 1 1 1 + 29 0.832925429217544 0.165293789412565 0.005638169542017 1 1 1 + 29 0.831110400046481 0.002877222805233 0.242117456981141 1 1 1 + 29 0.661068013416708 0.167005818870949 0.247302863269722 1 1 1 + 29 0.669443309344116 0.002922423183793 0.496765081770610 1 1 1 + 29 0.832259177036849 0.166525180631687 0.500620244294113 1 1 1 + 29 0.827193326570578 0.994748748176398 0.746586157252920 1 1 1 + 29 0.667179765071577 0.171618337285958 0.756842148988933 1 1 1 + 29 0.670841344664795 0.329133733600570 0.002031738764776 1 1 1 + 29 0.838899477088921 0.498556852958382 0.004297374893052 1 1 1 + 29 0.827129196858335 0.329391261842452 0.244764245529895 1 1 1 + 29 0.662909733782310 0.502758301379438 0.244168208596476 1 1 1 + 29 0.661568308720013 0.337200437052490 0.508640429942541 1 1 1 + 29 0.836024460961629 0.499410772957888 0.496542732233562 1 1 1 + 29 0.837143691414851 0.338153586081812 0.752212604980464 1 1 1 + 29 0.664570701127648 0.503723913456702 0.741781089372013 1 1 1 + 29 0.671361407493466 0.666041531418347 0.993417603053406 1 1 1 + 29 0.834482643711933 0.834450279025958 0.006567975847934 1 1 1 + 29 0.832075865435394 0.671366742918586 0.248501538820123 1 1 1 + 29 0.662178182520717 0.837710688163577 0.254871802206437 1 1 1 + 29 0.672180989502821 0.662851827287325 0.497588804291533 1 1 1 + 29 0.838034141627982 0.827600835668809 0.499311848520249 1 1 1 + 29 0.831781675421416 0.669712436324632 0.755239996730227 1 1 1 + 29 0.667622060110289 0.837625625044810 0.756916185776581 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002033653812713 -0.001104333499571 0.005616899819610 1 1 1 + 29 0.164775561062305 0.172169945941594 -0.005380112225288 1 1 1 + 29 0.161295247220951 -0.003108098627456 0.250761325162894 1 1 1 + 29 0.004314681151043 0.162894254053337 0.256499097587089 1 1 1 + 29 -0.004726136051818 0.001686809745870 0.490450799479219 1 1 1 + 29 0.163006667352534 0.163315047725539 0.496758276317050 1 1 1 + 29 0.170993253885431 -0.002480641841114 0.742762620482224 1 1 1 + 29 0.002956574149851 0.168054033957868 0.742261076720044 1 1 1 + 29 -0.002066642131113 0.329374061923865 0.001449570413578 1 1 1 + 29 0.160695436654780 0.494746522550277 0.008001593139413 1 1 1 + 29 0.172335831764263 0.333756520379711 0.258542533001806 1 1 1 + 29 0.003024790818296 0.504574671433474 0.252686379860487 1 1 1 + 29 0.001019222900287 0.334581803914945 0.507602963625234 1 1 1 + 29 0.164041853859297 0.497368392377362 0.505934938694821 1 1 1 + 29 0.172118423596678 0.334254256795681 0.745440390207819 1 1 1 + 29 -0.005118449513745 0.494090082091938 0.750166293265311 1 1 1 + 29 -0.000965988251001 0.671954322192421 -0.004291928658452 1 1 1 + 29 0.163453158953753 0.829320820823293 -0.003057874013704 1 1 1 + 29 0.169133254834549 0.665837146563801 0.257700290816136 1 1 1 + 29 -0.003286235748064 0.832295300394318 0.254435083663468 1 1 1 + 29 -0.002403843774612 0.664761683464571 0.504484637088425 1 1 1 + 29 0.172555906745749 0.834507749671525 0.497483088271227 1 1 1 + 29 0.160525250393984 0.664402092001678 0.756593756025268 1 1 1 + 29 -0.001548072100023 0.836470495222278 0.742944864415754 1 1 1 + 29 0.335920129606011 0.005811624015125 0.003523839610804 1 1 1 + 29 0.504843358735323 0.162373022514131 -0.009652377985671 1 1 1 + 29 0.504441163967066 -0.005523026111123 0.243508074695519 1 1 1 + 29 0.328221246875332 0.169373829669241 0.255388744802721 1 1 1 + 29 0.335177622219951 -0.000157651820284 0.500999444940959 1 1 1 + 29 0.505774235175879 0.169902308064161 0.496302990321571 1 1 1 + 29 0.504662021909436 -0.003370895886211 0.742361658776644 1 1 1 + 29 0.334832394808239 0.161507004288247 0.753041931238346 1 1 1 + 29 0.328860686985926 0.326880541934564 0.008184568187678 1 1 1 + 29 0.500951132943873 0.497460057954295 0.005252620415585 1 1 1 + 29 0.503006565540672 0.332605023319229 0.241459513564757 1 1 1 + 29 0.332403494375703 0.501012063741112 0.255141516319086 1 1 1 + 29 0.336134750165519 0.338332437719889 0.495388772578290 1 1 1 + 29 0.495977333185841 0.493830795161033 0.506799659678109 1 1 1 + 29 0.503647085264559 0.337249512356354 0.751131184918281 1 1 1 + 29 0.337541240083204 0.498497044396621 0.755750444093527 1 1 1 + 29 0.338278368166404 0.670759055640789 0.008080266386164 1 1 1 + 29 0.502752720887282 0.833461700045640 0.008762967373773 1 1 1 + 29 0.496201012498581 0.668019646649509 0.253696115949252 1 1 1 + 29 0.335233367051810 0.835784662198907 0.258630942693477 1 1 1 + 29 0.337139002916844 0.662550183889266 0.504928334453386 1 1 1 + 29 0.496645198273601 0.837324442241313 0.495425539170841 1 1 1 + 29 0.495120872641842 0.662319602911736 0.756923941433398 1 1 1 + 29 0.338388137281980 0.834403745092249 0.751877399902897 1 1 1 + 29 0.662288079586723 0.001159882823457 -0.007926532701263 1 1 1 + 29 0.832925429217544 0.165293789412565 0.005638169542017 1 1 1 + 29 0.831110400046481 0.002877222805233 0.242117456981140 1 1 1 + 29 0.661068013416708 0.167005818870949 0.247302863269722 1 1 1 + 29 0.669443309344116 0.002922423183793 0.496765081770610 1 1 1 + 29 0.832259177036849 0.166525180631687 0.500620244294114 1 1 1 + 29 0.827193326570578 -0.005251251823601 0.746586157252920 1 1 1 + 29 0.667179765071577 0.171618337285958 0.756842148988933 1 1 1 + 29 0.670841344664795 0.329133733600570 0.002031738764776 1 1 1 + 29 0.838899477088922 0.498556852958383 0.004297374893052 1 1 1 + 29 0.827129196858335 0.329391261842452 0.244764245529895 1 1 1 + 29 0.662909733782310 0.502758301379438 0.244168208596476 1 1 1 + 29 0.661568308720013 0.337200437052490 0.508640429942541 1 1 1 + 29 0.836024460961629 0.499410772957888 0.496542732233562 1 1 1 + 29 0.837143691414851 0.338153586081812 0.752212604980465 1 1 1 + 29 0.664570701127648 0.503723913456703 0.741781089372013 1 1 1 + 29 0.671361407493467 0.666041531418347 -0.006582396946594 1 1 1 + 29 0.834482643711933 0.834450279025957 0.006567975847933 1 1 1 + 29 0.832075865435394 0.671366742918586 0.248501538820123 1 1 1 + 29 0.662178182520717 0.837710688163577 0.254871802206437 1 1 1 + 29 0.672180989502821 0.662851827287325 0.497588804291534 1 1 1 + 29 0.838034141627982 0.827600835668810 0.499311848520249 1 1 1 + 29 0.831781675421416 0.669712436324632 0.755239996730227 1 1 1 + 29 0.667622060110289 0.837625625044809 0.756916185776580 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.261789992136334 -0.138912636189669 0.622439172894894 + 29 0.097977251360847 0.642887266807562 -0.255081113136922 + 29 -0.617399376282375 -0.052139215945704 0.264715810696557 + 29 0.408703603846729 -0.666673682682704 0.449617891431853 + 29 -0.079534291883410 0.341606194071726 -0.634517872465208 + 29 -0.505466459663623 -0.189550791145778 -0.363913966944054 + 29 0.449211203265521 -0.113980178258227 -0.478948895723213 + 29 0.341547102911101 0.393261395681515 -0.454888904131227 + 29 -0.223690999567643 -0.055243365890853 -0.216236152328763 + 29 -0.414078846610586 -0.333349339030581 0.386329222466565 + 29 0.829683914339003 -0.001738097415680 0.161346656735845 + 29 0.297064776021275 0.377393855311326 0.008117053127711 + 29 0.136597322927099 0.199587638203158 0.740126625761964 + 29 -0.255418676458726 -0.419415449645661 0.002329121460487 + 29 0.160390612691222 0.135843718502827 -0.223895009475936 + 29 -0.505305091017600 -0.607589528392098 -0.247239026400121 + 29 0.040401031732721 0.445263955023241 -0.336162935932580 + 29 -0.372287230896110 -0.456934206670557 -0.234509328177520 + 29 0.124480447310921 -0.179774143367930 0.256954407225790 + 29 -0.427084102512958 0.108440899236815 0.128229646422919 + 29 -0.330489391163429 -0.057863602890270 0.039874644408936 + 29 0.473266662193166 0.304132380554807 -0.331088109295948 + 29 -0.574944031401308 0.083825126016447 0.302973190846124 + 29 -0.214831793923798 -0.075479088186161 -0.228829892736488 + 29 0.307883797342460 0.517479179671509 -0.007837271646397 + 29 0.554367426597967 -0.435517968828398 -0.394904981256707 + 29 0.483323315721781 -0.880449614374278 -0.428159489638223 + 29 -0.542668025226441 0.524964542963979 0.063111715683643 + 29 -0.067852780931409 -0.384667637336508 0.236674376869565 + 29 0.559164857018141 0.237962044879612 -0.232655724970934 + 29 0.288324786382175 -0.331739680470755 -0.172086998080219 + 29 -0.095455072362161 -0.504435824096929 0.439940811199554 + 29 -0.544935557050636 -0.487297408674388 0.468036404830947 + 29 0.102530590556803 -0.155628347803473 0.197785025396240 + 29 0.293471126637599 0.028024208902765 -0.315162888729339 + 29 -0.107372341175464 0.039805681705432 0.369530205940737 + 29 0.019425932845332 0.653474302476466 -0.450251484877757 + 29 -0.411287529158103 -0.678012580183883 0.600843999705160 + 29 0.487301825264963 0.500612855413528 -0.435411822502316 + 29 0.636535822978070 -0.037627615019329 -0.300017090881222 + 29 0.595304830503664 0.309244460115002 0.230651420842485 + 29 0.218422788713131 0.145919546713063 0.584386681451044 + 29 -0.524910917456227 0.214215213572246 -0.092788738415000 + 29 0.328213767185486 0.072234627072835 0.609602694940305 + 29 0.409552635740807 -0.239955591437855 -0.122576391368361 + 29 -0.539559365306083 0.514134281925251 -0.498555080384306 + 29 -0.591025806780409 -0.490959069380003 0.231302805310999 + 29 0.288117360475291 0.166143460295685 -0.165615131514068 + 29 -0.531362203034805 0.091678329169465 -0.416904075643269 + 29 -0.213157633767456 0.112456958362557 0.535357084581788 + 29 0.156110856768062 0.193939515621449 -0.449161561143829 + 29 -0.398786758493192 0.147071124602298 -0.110861089153779 + 29 0.087871077748280 0.190898999555209 -0.100252503711619 + 29 0.132511195319170 -0.308817558673621 -0.005383827683529 + 29 -0.610174470562453 -0.560686852729876 -0.159415224442912 + 29 -0.301336751896316 0.296591805606995 0.600978304622374 + 29 0.246472271254768 -0.631718323813360 0.330188865973569 + 29 0.405308146391969 -0.234420270731069 0.008816676967910 + 29 -0.495050278400404 -0.293043408627433 -0.664305723370746 + 29 -0.345101170542623 0.171940637650640 -0.335052814879507 + 29 -0.697563761181439 0.182418823944964 0.602675611539605 + 29 0.304345145420743 0.071810674204098 0.138478663912504 + 29 0.596492800934449 0.535776943985695 0.073677365555213 + 29 -0.384680351463669 0.180978306128524 -0.636744333010399 + 29 0.451909517726174 -0.036484580812305 -0.424549007862373 + 29 0.254698932849545 -0.128923392729606 0.300901074772268 + 29 -0.024179942384660 0.494252476613465 0.072383315554520 + 29 -0.666874736682844 0.516949896117575 0.131340636336011 + 29 0.646347958623329 -0.400569997728889 -0.107096551969964 + 29 0.670254047938707 -0.534280061579752 0.002559082282847 + 29 -0.213318563343587 0.274501572273825 0.215705391818643 + 29 0.229221209990493 0.708086993856772 0.590143118557370 + Velocity (bohr/fs) + 29 -0.001540307582892 -0.000832170554586 0.002611872729937 + 29 -0.001951688983796 0.004286040959780 -0.003032781396555 + 29 -0.004209607029876 -0.002870388923090 0.000075730436827 + 29 0.003511356815214 -0.002600892368104 0.003483780409967 + 29 -0.004361859892260 0.001096500346480 -0.005118612092640 + 29 -0.002723648637802 -0.002894477098089 -0.001524581676528 + 29 0.003439024356817 -0.002189801218728 -0.003885030801711 + 29 0.002289055010838 0.000714132163077 -0.004238188212290 + 29 -0.001611938848742 -0.003699064973637 0.001254350882734 + 29 -0.005047799694839 -0.004473235635903 0.004494358875915 + 29 0.004163365538983 0.000398348226122 0.005183428391947 + 29 0.002423997053571 0.003763949988064 0.001685877843789 + 29 0.000749765403472 0.000898446509679 0.003707572537371 + 29 -0.002125690727340 -0.001891784795529 0.003774734464033 + 29 0.004959693952033 0.000684841592875 -0.002571244032759 + 29 -0.004143408500536 -0.004741190840352 0.000476390890424 + 29 -0.000960959402879 0.004381423093363 -0.002229423798898 + 29 -0.002488286852793 -0.003140948145334 -0.001585156770228 + 29 0.002161216625103 -0.000520474851879 0.004508498289079 + 29 -0.002505548750905 -0.001156365226784 0.002641282231019 + 29 -0.001796146422865 -0.001717844834367 0.002787966474071 + 29 0.004903079498299 0.000660592555682 -0.001111366103636 + 29 -0.004973011869994 -0.002264405792572 0.003745298794270 + 29 -0.001165095818210 0.003110351296352 -0.004160943338096 + 29 0.001996185391988 0.004749615709196 0.002247663755575 + 29 0.003771997529762 -0.003449681802228 -0.005512064584183 + 29 0.003492767593165 -0.003941777455387 -0.003491162340561 + 29 -0.004029539491420 0.001790494154013 0.003309369004093 + 29 0.001866635432917 0.000425515345683 0.000272952080597 + 29 0.004662074684674 0.002728002349912 -0.002017468864999 + 29 0.004011254158838 -0.002733346047239 -0.004599612256886 + 29 0.001584494371851 -0.004151687989162 0.001251439489015 + 29 -0.003439771408597 -0.005424595989174 0.004487492013668 + 29 0.000761249679107 -0.002210600143389 0.003052543462700 + 29 0.002431210671959 -0.000737304948562 -0.004979249601900 + 29 -0.000726920427644 0.000902706881646 0.002729727517732 + 29 0.002633594873004 0.003776486440351 -0.002251850156041 + 29 -0.003210962938951 -0.004871332067201 0.003414535529590 + 29 0.002729274480856 0.002991897054027 0.001363430567455 + 29 0.003060500742131 -0.001367316910220 0.004115726572803 + 29 0.003803485626152 0.003415581536133 0.004774474206477 + 29 0.002299445623491 -0.000082991909614 0.004706977157951 + 29 -0.002828375266651 0.000970256203951 0.002478014625499 + 29 0.001307313149488 0.002237111556222 0.004584519494163 + 29 0.003012673992027 -0.003580611986698 0.003322488448204 + 29 -0.002369031489551 0.003013773440527 -0.002142663010588 + 29 -0.003735854326932 -0.003378917280764 0.004015125933434 + 29 0.004383450298660 0.000757259176429 0.001443884917472 + 29 -0.003394502905539 0.000969138493485 -0.004418118860047 + 29 -0.000061935264345 -0.001481594153067 0.002777796533943 + 29 -0.002361054955958 0.002445073845413 -0.004350785646259 + 29 -0.004758365240539 0.000118060467642 -0.001532183377813 + 29 0.002536147260975 0.002496185273847 -0.001899842141508 + 29 -0.001236840672120 0.000328761222372 0.000402225809446 + 29 -0.004933109177585 -0.004150044855232 -0.001919151704690 + 29 0.000932410956584 0.004285767038969 0.003479956089685 + 29 0.003627320578107 -0.003064563596939 0.000788411663846 + 29 0.004693131044185 -0.001026422882786 0.002687564594611 + 29 -0.005146321352430 -0.003318823377084 -0.002330971154243 + 29 -0.003080828308622 0.002372532800811 -0.003208028689337 + 29 -0.003826501767716 0.003409889556499 0.004586338860917 + 29 0.002115408737944 -0.000661054791374 -0.002409023978689 + 29 0.002765372477572 0.003814029478303 0.001298744757330 + 29 -0.001412737331896 0.003256671280989 -0.004256055751077 + 29 0.003800984996274 -0.000527851049867 -0.003530679231661 + 29 0.000722322335762 0.001256240739580 0.003741537865975 + 29 -0.001164303010081 0.003761873777018 -0.001059444777487 + 29 -0.003309968652053 0.003414365479324 0.002890713499066 + 29 0.004246860652174 -0.003019484653563 -0.001337108156065 + 29 0.003487752917623 -0.004658225175446 -0.000459024962677 + 29 -0.001172521323558 0.002492512243284 0.003023340933044 + 29 0.000551569742171 0.003039196065986 0.003494867911826 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459028E+06 + 29 0.1661381641E+03 -0.1678602784E+04 0.1899911364E+02 + 29 0.1661761626E+03 -0.1678486340E+04 0.1900021654E+02 + 29 0.1661763063E+03 -0.1678434929E+04 0.1900020645E+02 + 29 0.1661946306E+03 -0.1678367811E+04 0.1900096610E+02 + 29 0.1662117559E+03 -0.1678371516E+04 0.1900071823E+02 + 29 0.1662029239E+03 -0.1678279324E+04 0.1900108098E+02 + 29 0.1661487728E+03 -0.1678608960E+04 0.1900051231E+02 + 29 0.1661495631E+03 -0.1678666604E+04 0.1899796545E+02 + 29 0.1661701288E+03 -0.1678466774E+04 0.1899930982E+02 + 29 0.1661422220E+03 -0.1678842223E+04 0.1899712531E+02 + 29 0.1662165804E+03 -0.1678268600E+04 0.1900178837E+02 + 29 0.1661594683E+03 -0.1678539979E+04 0.1899985325E+02 + 29 0.1661856654E+03 -0.1678333567E+04 0.1900072159E+02 + 29 0.1661761515E+03 -0.1678310420E+04 0.1900093743E+02 + 29 0.1661702401E+03 -0.1678457631E+04 0.1899951357E+02 + 29 0.1662286179E+03 -0.1678304032E+04 0.1900183551E+02 + 29 0.1661927746E+03 -0.1678390612E+04 0.1900049475E+02 + 29 0.1661271141E+03 -0.1678611524E+04 0.1900056837E+02 + 29 0.1661448075E+03 -0.1678626781E+04 0.1899847181E+02 + 29 0.1661997614E+03 -0.1678312386E+04 0.1899985696E+02 + 29 0.1661782735E+03 -0.1678354427E+04 0.1899998532E+02 + 29 0.1661743174E+03 -0.1678578656E+04 0.1899819422E+02 + 29 0.1661289632E+03 -0.1678796168E+04 0.1899831109E+02 + 29 0.1661541512E+03 -0.1678405759E+04 0.1900085824E+02 + 29 0.1661365596E+03 -0.1678786025E+04 0.1899669858E+02 + 29 0.1661993793E+03 -0.1678363287E+04 0.1900108840E+02 + 29 0.1662296283E+03 -0.1678245453E+04 0.1900176783E+02 + 29 0.1661606355E+03 -0.1678614578E+04 0.1899819913E+02 + 29 0.1661784323E+03 -0.1678226606E+04 0.1900204055E+02 + 29 0.1661284605E+03 -0.1678671875E+04 0.1899810051E+02 + 29 0.1661963919E+03 -0.1678344609E+04 0.1900055448E+02 + 29 0.1661378214E+03 -0.1678632031E+04 0.1899894465E+02 + 29 0.1661703481E+03 -0.1678539579E+04 0.1900076571E+02 + 29 0.1661584679E+03 -0.1678367952E+04 0.1900164232E+02 + 29 0.1661666376E+03 -0.1678414522E+04 0.1899959948E+02 + 29 0.1661852643E+03 -0.1678363737E+04 0.1899931470E+02 + 29 0.1662079822E+03 -0.1678433607E+04 0.1899909226E+02 + 29 0.1662608083E+03 -0.1678251742E+04 0.1900186436E+02 + 29 0.1661936161E+03 -0.1678323126E+04 0.1900011037E+02 + 29 0.1661595408E+03 -0.1678396189E+04 0.1900055896E+02 + 29 0.1661592203E+03 -0.1678553747E+04 0.1900112283E+02 + 29 0.1662030839E+03 -0.1678323290E+04 0.1900041603E+02 + 29 0.1661725659E+03 -0.1678450445E+04 0.1899899137E+02 + 29 0.1662044901E+03 -0.1678288302E+04 0.1900143517E+02 + 29 0.1661705443E+03 -0.1678487324E+04 0.1899941316E+02 + 29 0.1661966045E+03 -0.1678355691E+04 0.1900079611E+02 + 29 0.1661617064E+03 -0.1678510611E+04 0.1900017113E+02 + 29 0.1661482501E+03 -0.1678579514E+04 0.1899885927E+02 + 29 0.1662341891E+03 -0.1678144541E+04 0.1900126037E+02 + 29 0.1661741010E+03 -0.1678431718E+04 0.1899936031E+02 + 29 0.1661881046E+03 -0.1678439284E+04 0.1899850150E+02 + 29 0.1662015153E+03 -0.1678243488E+04 0.1900142819E+02 + 29 0.1661589088E+03 -0.1678363847E+04 0.1900006281E+02 + 29 0.1661169000E+03 -0.1678599173E+04 0.1899856617E+02 + 29 0.1661496013E+03 -0.1678539247E+04 0.1900019695E+02 + 29 0.1661858415E+03 -0.1678329643E+04 0.1900108836E+02 + 29 0.1662103849E+03 -0.1678213033E+04 0.1900117078E+02 + 29 0.1661457551E+03 -0.1678490094E+04 0.1899945827E+02 + 29 0.1661530752E+03 -0.1678697704E+04 0.1899905859E+02 + 29 0.1661315123E+03 -0.1678538088E+04 0.1900046728E+02 + 29 0.1661889610E+03 -0.1678469617E+04 0.1899984261E+02 + 29 0.1661550053E+03 -0.1678452621E+04 0.1899904712E+02 + 29 0.1661850410E+03 -0.1678367682E+04 0.1900144587E+02 + 29 0.1661920177E+03 -0.1678482607E+04 0.1899918064E+02 + 29 0.1661536671E+03 -0.1678536212E+04 0.1899959234E+02 + 29 0.1661944197E+03 -0.1678316316E+04 0.1899996437E+02 + 29 0.1661750672E+03 -0.1678252887E+04 0.1900212376E+02 + 29 0.1661783693E+03 -0.1678461612E+04 0.1899941708E+02 + 29 0.1661346629E+03 -0.1678746286E+04 0.1899799293E+02 + 29 0.1661986172E+03 -0.1678307542E+04 0.1900185844E+02 + 29 0.1661918528E+03 -0.1678415442E+04 0.1899904247E+02 + 29 0.1661749346E+03 -0.1678490808E+04 0.1899968700E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1600000000E+02, Etot,Ep,Ek (eV) = -0.3576795192E+06 -0.3576811875E+06 0.1668305061E+01, SCF = 3 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1600000000E+02 0.17926E+03 0.50000E+03 0.54252E+03 0.10000E+03 0.86803E+04 + TOTAL MOMENTUM + 0.53426E+00 -0.50374E+00 0.22498E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1678643855E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731880E+03 -0.623850E+00 -0.157406E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.623837E+00 0.731871E+03 -0.268616E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.157420E+00 -0.268634E+00 0.732169E+03 + Pressure Internal(Hartree/bohr^3) + -0.4662731106E-02 0.3974442400E-05 0.1002858695E-05 + 0.3974442400E-05 -0.4662672360E-02 0.1711381181E-05 + 0.1002858695E-05 0.1711381181E-05 -0.4664572096E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997894073540377 0.998856602664468 0.005798855668864 1 1 1 + 29 0.164680983318168 0.172371648871138 0.994403707195621 1 1 1 + 29 0.161097043309285 0.996754175277093 0.250764015284694 1 1 1 + 29 0.004480751604217 0.162773787521041 0.256745784400194 1 1 1 + 29 0.995064576682410 0.001737173671654 0.490088076581902 1 1 1 + 29 0.162879168646065 0.163177123033152 0.496652072659810 1 1 1 + 29 0.171155561450847 0.997414806352703 0.742487285718737 1 1 1 + 29 0.003064310648526 0.168085641703756 0.741960004880668 1 1 1 + 29 0.997857372899317 0.329196491058903 0.001542354683953 1 1 1 + 29 0.160455487616930 0.494533650847318 0.008321869662145 1 1 1 + 29 0.172530327586570 0.333775696509485 0.258914893116464 1 1 1 + 29 0.003139330041440 0.504753112592825 0.252807952662255 1 1 1 + 29 0.001054338517836 0.334623632190009 0.507862754758682 1 1 1 + 29 0.163941374713079 0.497280312156027 0.506207310183052 1 1 1 + 29 0.172355906798794 0.334286254284552 0.745257188618159 1 1 1 + 29 0.994685747963466 0.493866235863755 0.750203262641301 1 1 1 + 29 0.998987498989378 0.672161994845097 0.995550713318561 1 1 1 + 29 0.163336052502427 0.829172907262724 0.996830194605288 1 1 1 + 29 0.169236358097965 0.665813363524276 0.258022943815210 1 1 1 + 29 0.996596210282956 0.832238911457619 0.254624342199859 1 1 1 + 29 0.997512055606101 0.664679444678312 0.504685406945998 1 1 1 + 29 0.172788479881558 0.834537404547184 0.497406359373101 1 1 1 + 29 0.160290023444377 0.664292568780312 0.756860851933015 1 1 1 + 29 0.998397378022845 0.836620657391659 0.742646997193364 1 1 1 + 29 0.336014011795335 0.006036505256261 0.003686119767238 1 1 1 + 29 0.505020950333925 0.162210106543416 0.989953994757777 1 1 1 + 29 0.504605818665083 0.994293493121669 0.243260630249049 1 1 1 + 29 0.328031183531088 0.169456299345217 0.255626897019063 1 1 1 + 29 0.335267897640923 0.999865507249078 0.501016661091011 1 1 1 + 29 0.505994613633540 0.170031885581207 0.496159842602837 1 1 1 + 29 0.504852982958844 0.996499924850501 0.742031541128028 1 1 1 + 29 0.334909289700733 0.161310797376118 0.753127627224905 1 1 1 + 29 0.328699012416490 0.326622977408615 0.008503492705114 1 1 1 + 29 0.500987039117329 0.497354796583960 0.005470827673298 1 1 1 + 29 0.503121476913988 0.332569356757934 0.241103499925104 1 1 1 + 29 0.332369273570036 0.501055213556187 0.255334627961848 1 1 1 + 29 0.336261313030990 0.338509552700623 0.495230992104531 1 1 1 + 29 0.495825732324549 0.493601180144394 0.507039764392856 1 1 1 + 29 0.503774981559666 0.337389950041808 0.751234138145280 1 1 1 + 29 0.337684028348132 0.498431527613286 0.756050591830275 1 1 1 + 29 0.338457188537399 0.670921213512257 0.008422388700609 1 1 1 + 29 0.502861817674492 0.833456687712472 0.009096510973716 1 1 1 + 29 0.496068611419132 0.668064827370303 0.253875909379294 1 1 1 + 29 0.335293966478975 0.835891781764112 0.258955385069763 1 1 1 + 29 0.337281076494095 0.662379602429833 0.505169379830241 1 1 1 + 29 0.496534997955143 0.837465837879864 0.495276144290278 1 1 1 + 29 0.494945276016931 0.662160478754959 0.757211260122875 1 1 1 + 29 0.338597005623810 0.834439014752202 0.751983330884229 1 1 1 + 29 0.662128487969970 0.001205866078193 0.991759012971244 1 1 1 + 29 0.832923939173742 0.165221726096025 0.005833011752605 1 1 1 + 29 0.830995722024050 0.002993496657977 0.241808199745659 1 1 1 + 29 0.660841881807903 0.167010470842937 0.247193458496342 1 1 1 + 29 0.669564705834827 0.003041177184424 0.496629034461751 1 1 1 + 29 0.832198748330773 0.166543154942328 0.500649326521886 1 1 1 + 29 0.826960265479861 0.994553013403489 0.746449336665844 1 1 1 + 29 0.667226727861330 0.171822447000256 0.757086973235230 1 1 1 + 29 0.671014127670634 0.328990716211921 0.002085171750018 1 1 1 + 29 0.839122424798120 0.498509111332000 0.004491225013072 1 1 1 + 29 0.826885073919496 0.329233645657264 0.244602999215913 1 1 1 + 29 0.662763930998748 0.502871239113923 0.243940219939798 1 1 1 + 29 0.661389095674375 0.337363207366535 0.508965076220854 1 1 1 + 29 0.836124103550286 0.499378468700336 0.496367438439105 1 1 1 + 29 0.837272561292478 0.338333329692460 0.752305553906635 1 1 1 + 29 0.664505424485131 0.503879322717401 0.741480634406679 1 1 1 + 29 0.671541109629766 0.666016392191950 0.993167269106399 1 1 1 + 29 0.834515613770238 0.834511615970437 0.006834822076441 1 1 1 + 29 0.832020021396489 0.671544267569361 0.248424327442173 1 1 1 + 29 0.662023604711457 0.837871336056640 0.255079027824137 1 1 1 + 29 0.672380783337996 0.662709363286570 0.497493437257221 1 1 1 + 29 0.838197248777917 0.827380468507182 0.499278697108696 1 1 1 + 29 0.831726757738790 0.669830429393975 0.755455908802644 1 1 1 + 29 0.667646993538851 0.837766888361237 0.757162199680438 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002105926459624 -0.001143397335532 0.005798855668864 1 1 1 + 29 0.164680983318168 0.172371648871138 -0.005596292804379 1 1 1 + 29 0.161097043309285 -0.003245824722907 0.250764015284694 1 1 1 + 29 0.004480751604217 0.162773787521041 0.256745784400194 1 1 1 + 29 -0.004935423317590 0.001737173671653 0.490088076581902 1 1 1 + 29 0.162879168646065 0.163177123033152 0.496652072659810 1 1 1 + 29 0.171155561450847 -0.002585193647298 0.742487285718738 1 1 1 + 29 0.003064310648526 0.168085641703757 0.741960004880668 1 1 1 + 29 -0.002142627100683 0.329196491058904 0.001542354683953 1 1 1 + 29 0.160455487616930 0.494533650847318 0.008321869662145 1 1 1 + 29 0.172530327586570 0.333775696509484 0.258914893116465 1 1 1 + 29 0.003139330041440 0.504753112592825 0.252807952662255 1 1 1 + 29 0.001054338517836 0.334623632190008 0.507862754758682 1 1 1 + 29 0.163941374713079 0.497280312156026 0.506207310183052 1 1 1 + 29 0.172355906798794 0.334286254284552 0.745257188618159 1 1 1 + 29 -0.005314252036534 0.493866235863755 0.750203262641301 1 1 1 + 29 -0.001012501010621 0.672161994845097 -0.004449286681438 1 1 1 + 29 0.163336052502426 0.829172907262724 -0.003169805394712 1 1 1 + 29 0.169236358097965 0.665813363524276 0.258022943815210 1 1 1 + 29 -0.003403789717044 0.832238911457619 0.254624342199859 1 1 1 + 29 -0.002487944393900 0.664679444678312 0.504685406945998 1 1 1 + 29 0.172788479881558 0.834537404547184 0.497406359373101 1 1 1 + 29 0.160290023444377 0.664292568780312 0.756860851933015 1 1 1 + 29 -0.001602621977156 0.836620657391659 0.742646997193364 1 1 1 + 29 0.336014011795335 0.006036505256262 0.003686119767238 1 1 1 + 29 0.505020950333925 0.162210106543416 -0.010046005242222 1 1 1 + 29 0.504605818665082 -0.005706506878330 0.243260630249049 1 1 1 + 29 0.328031183531088 0.169456299345217 0.255626897019064 1 1 1 + 29 0.335267897640923 -0.000134492750922 0.501016661091011 1 1 1 + 29 0.505994613633540 0.170031885581207 0.496159842602837 1 1 1 + 29 0.504852982958845 -0.003500075149499 0.742031541128028 1 1 1 + 29 0.334909289700733 0.161310797376118 0.753127627224906 1 1 1 + 29 0.328699012416490 0.326622977408615 0.008503492705114 1 1 1 + 29 0.500987039117328 0.497354796583960 0.005470827673297 1 1 1 + 29 0.503121476913988 0.332569356757934 0.241103499925104 1 1 1 + 29 0.332369273570036 0.501055213556187 0.255334627961848 1 1 1 + 29 0.336261313030990 0.338509552700623 0.495230992104532 1 1 1 + 29 0.495825732324550 0.493601180144394 0.507039764392856 1 1 1 + 29 0.503774981559666 0.337389950041807 0.751234138145280 1 1 1 + 29 0.337684028348132 0.498431527613286 0.756050591830275 1 1 1 + 29 0.338457188537398 0.670921213512257 0.008422388700609 1 1 1 + 29 0.502861817674492 0.833456687712472 0.009096510973716 1 1 1 + 29 0.496068611419132 0.668064827370303 0.253875909379294 1 1 1 + 29 0.335293966478975 0.835891781764113 0.258955385069763 1 1 1 + 29 0.337281076494094 0.662379602429832 0.505169379830241 1 1 1 + 29 0.496534997955143 0.837465837879864 0.495276144290278 1 1 1 + 29 0.494945276016930 0.662160478754959 0.757211260122874 1 1 1 + 29 0.338597005623810 0.834439014752202 0.751983330884229 1 1 1 + 29 0.662128487969970 0.001205866078192 -0.008240987028756 1 1 1 + 29 0.832923939173742 0.165221726096025 0.005833011752605 1 1 1 + 29 0.830995722024049 0.002993496657977 0.241808199745659 1 1 1 + 29 0.660841881807903 0.167010470842937 0.247193458496341 1 1 1 + 29 0.669564705834827 0.003041177184424 0.496629034461751 1 1 1 + 29 0.832198748330774 0.166543154942328 0.500649326521887 1 1 1 + 29 0.826960265479861 -0.005446986596510 0.746449336665844 1 1 1 + 29 0.667226727861329 0.171822447000256 0.757086973235231 1 1 1 + 29 0.671014127670634 0.328990716211922 0.002085171750018 1 1 1 + 29 0.839122424798120 0.498509111332001 0.004491225013072 1 1 1 + 29 0.826885073919496 0.329233645657265 0.244602999215913 1 1 1 + 29 0.662763930998748 0.502871239113923 0.243940219939797 1 1 1 + 29 0.661389095674375 0.337363207366535 0.508965076220854 1 1 1 + 29 0.836124103550286 0.499378468700335 0.496367438439105 1 1 1 + 29 0.837272561292478 0.338333329692459 0.752305553906635 1 1 1 + 29 0.664505424485132 0.503879322717401 0.741480634406679 1 1 1 + 29 0.671541109629766 0.666016392191950 -0.006832730893601 1 1 1 + 29 0.834515613770238 0.834511615970436 0.006834822076441 1 1 1 + 29 0.832020021396489 0.671544267569361 0.248424327442173 1 1 1 + 29 0.662023604711457 0.837871336056640 0.255079027824137 1 1 1 + 29 0.672380783337996 0.662709363286570 0.497493437257221 1 1 1 + 29 0.838197248777916 0.827380468507182 0.499278697108696 1 1 1 + 29 0.831726757738790 0.669830429393975 0.755455908802644 1 1 1 + 29 0.667646993538851 0.837766888361236 0.757162199680437 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.267231288671038 -0.139879069912122 0.633676460260358 + 29 0.100481862431368 0.665054466726786 -0.262479455393693 + 29 -0.636861533532163 -0.050529599704923 0.270868659076891 + 29 0.425583484022426 -0.688208930961054 0.469469692387246 + 29 -0.082910132636710 0.352813026775072 -0.659827471648578 + 29 -0.518467970126215 -0.190764292823674 -0.375599019873659 + 29 0.460262819701679 -0.117351663102314 -0.495383391918038 + 29 0.349271056023958 0.401484400153122 -0.467615273854305 + 29 -0.222708612200118 -0.052966921391365 -0.222082045510970 + 29 -0.433464083707450 -0.347426348682253 0.404620462171523 + 29 0.859824160943310 -0.002844872164713 0.169213788073405 + 29 0.303327448212211 0.381745543783010 0.004808229049607 + 29 0.138086434047908 0.205998720605543 0.757410005729078 + 29 -0.262618868743454 -0.432500191293846 0.002024282043315 + 29 0.165256381594381 0.142836199212393 -0.230375620269930 + 29 -0.527188612023417 -0.633230328992583 -0.253760997050262 + 29 0.046130122560637 0.457078299422206 -0.347509717625627 + 29 -0.379135492874914 -0.469625908409379 -0.239659750627693 + 29 0.126937306927319 -0.185353598783797 0.261808432240427 + 29 -0.439142541606668 0.112848307714399 0.132328620785641 + 29 -0.337637026848057 -0.055733987709669 0.038108386119398 + 29 0.485236901205075 0.313016778998640 -0.342258226169612 + 29 -0.593242267616704 0.085840443702878 0.317469370209783 + 29 -0.222707990761091 -0.076741300572732 -0.238166841308281 + 29 0.318250676893188 0.532984081398754 -0.008063270168493 + 29 0.576461811472945 -0.457644972542428 -0.413053163261126 + 29 0.501329485945748 -0.913137268706772 -0.448182206070219 + 29 -0.554772971338741 0.540854709794768 0.061686791418073 + 29 -0.071572300446331 -0.395776815948882 0.240770196436699 + 29 0.578075646331977 0.246475522969529 -0.243711998558505 + 29 0.300951863946692 -0.346613088876505 -0.179821407934303 + 29 -0.095748403278768 -0.515585872283966 0.450206938164185 + 29 -0.567201646320148 -0.513143950747206 0.489959697511454 + 29 0.105074680364312 -0.162070239259974 0.200702319174201 + 29 0.302336044840907 0.027500955262746 -0.328216574802796 + 29 -0.109271838484944 0.038391817472547 0.378360173332698 + 29 0.019823584939505 0.672346180296105 -0.463923861640219 + 29 -0.427272396743887 -0.708234779226340 0.623623220551785 + 29 0.497395785351350 0.515350876631351 -0.449680831704590 + 29 0.654073744460056 -0.037078964873212 -0.307379285484856 + 29 0.615714028673404 0.319516667884288 0.240256337893265 + 29 0.225178384918449 0.153410752015380 0.603856766290028 + 29 -0.536382566639009 0.219428098842646 -0.098911593804758 + 29 0.337127308133063 0.075710757678576 0.629733745660324 + 29 0.422338884520600 -0.250149413559149 -0.125098631646549 + 29 -0.551609004638445 0.526211570617036 -0.510402291294979 + 29 -0.609386874001559 -0.505890008971418 0.236308735709452 + 29 0.294054753260309 0.167441772074174 -0.170461372268604 + 29 -0.552691353163424 0.095114178516180 -0.432169608606539 + 29 -0.218338124065902 0.116672720952852 0.547428534346917 + 29 0.158762579577297 0.198066483314522 -0.464329726953064 + 29 -0.413693804839769 0.153713618901250 -0.111127484501706 + 29 0.090963118346583 0.192669785895259 -0.099950731131464 + 29 0.136202572082850 -0.318118052970145 -0.006406566488491 + 29 -0.634624844794866 -0.582439171613444 -0.165605240851272 + 29 -0.312665136412970 0.307758361294726 0.625264091967622 + 29 0.254772527333720 -0.651427854326041 0.338733657671910 + 29 0.417593244470678 -0.241966508392546 0.003829804038980 + 29 -0.512099877694636 -0.305076689467045 -0.687149467250984 + 29 -0.358208495599964 0.176267725652572 -0.344594131448345 + 29 -0.727280108966503 0.192913404365411 0.628289638924076 + 29 0.309901512207266 0.075561705410316 0.145007196156932 + 29 0.617853252815756 0.555631060498654 0.076772097387197 + 29 -0.396561432313270 0.184336916097279 -0.656420172920798 + 29 0.465687914200648 -0.035388887512999 -0.435928538426253 + 29 0.261567190293682 -0.133764303453505 0.309083814302055 + 29 -0.024951659318572 0.509214561557321 0.074890166152298 + 29 -0.693805502170993 0.537409154966141 0.135576889664826 + 29 0.659506143612561 -0.412254340544201 -0.105063976421447 + 29 0.695367645703137 -0.551050691853075 0.000192614937165 + 29 -0.221260386478127 0.280469387579057 0.222514862962154 + 29 0.233928675630143 0.732089010994460 0.605839807085647 + Velocity (bohr/fs) + 29 -0.001427756030109 -0.000772357805984 0.002370136889642 + 29 -0.001932193877243 0.003996112478411 -0.002885438975896 + 29 -0.003929150763331 -0.002785804485599 -0.000002016856354 + 29 0.003307453171650 -0.002345427826099 0.003268532232212 + 29 -0.004232413908380 0.000971338169364 -0.004810296423598 + 29 -0.002512088773328 -0.002769958711978 -0.001382584309299 + 29 0.003226230557270 -0.002103589217799 -0.003652163559631 + 29 0.002135305902235 0.000584081794167 -0.004004048992005 + 29 -0.001509348162426 -0.003593476292044 0.001285861458021 + 29 -0.004804529709134 -0.004267617657690 0.004272612369269 + 29 0.003822357132113 0.000389278359832 0.005010112576618 + 29 0.002279770055640 0.003564532741064 0.001642912269115 + 29 0.000692545417470 0.000819048176433 0.003404890007158 + 29 -0.002000412900991 -0.001724899034427 0.003682017436086 + 29 0.004792533355974 0.000628639379028 -0.002444131742025 + 29 -0.003895994820707 -0.004449669190040 0.000535765842503 + 29 -0.000949775497423 0.004146646288452 -0.002078142252135 + 29 -0.002321088184410 -0.002933005804997 -0.001479284234473 + 29 0.002072855617669 -0.000456032215119 0.004324979338772 + 29 -0.002321659644761 -0.001159510629398 0.002539912724982 + 29 -0.001657639561639 -0.001659832670944 0.002708891377993 + 29 0.004647615936414 0.000557016342010 -0.000988827527480 + 29 -0.004686127151500 -0.002233200246607 0.003565991831110 + 29 -0.001074663252863 0.003056033231234 -0.003993240367848 + 29 0.001858748586136 0.004484864595537 0.002195076122821 + 29 0.003519710469306 -0.003238939470839 -0.005263076654683 + 29 0.003268008661082 -0.003591426226368 -0.003281791718986 + 29 -0.003775700204960 0.001595766767229 0.003210937775794 + 29 0.001840849637542 0.000525732657598 0.000198631965548 + 29 0.004387161987460 0.002592790236843 -0.001900736729244 + 29 0.003829874756056 -0.002570523154683 -0.004437515731034 + 29 0.001572930258537 -0.003905839748803 0.001094759566557 + 29 -0.003198239277001 -0.005150464747614 0.004242240322964 + 29 0.000713255412937 -0.002111641335458 0.002921593146580 + 29 0.002287457432077 -0.000727184041849 -0.004766584891663 + 29 -0.000678482828808 0.000869600013970 0.002557138497280 + 29 0.002563775364665 0.003496456966600 -0.002067356087650 + 29 -0.003013783114343 -0.004556026051700 0.003157700452860 + 29 0.002523137737131 0.002774921727190 0.001455593660734 + 29 0.002802930530385 -0.001323368690217 0.004101382837659 + 29 0.003539066334440 0.003243140521484 0.004591247395446 + 29 0.002180476972805 -0.000123386120861 0.004423741076412 + 29 -0.002608965885951 0.000885129730848 0.002444719840938 + 29 0.001181128096688 0.002161562211027 0.004297030702534 + 29 0.002821277240573 -0.003423793820752 0.003276521637735 + 29 -0.002156596005695 0.002792809074575 -0.001947401118687 + 29 -0.003474588215941 -0.003155207816065 0.003850893648965 + 29 0.004193996456774 0.000691509216089 0.001456282008166 + 29 -0.003158055115682 0.000919021378206 -0.004189995586247 + 29 0.000000724665508 -0.001477915365942 0.002556575503145 + 29 -0.002348069170379 0.002329863730183 -0.004115176398863 + 29 -0.004527126002659 0.000072554646592 -0.001463340721813 + 29 0.002448924355261 0.002380923753081 -0.001825116221838 + 29 -0.001244743246494 0.000409584974767 0.000394082722869 + 29 -0.004636340951342 -0.003886791163068 -0.001826266365065 + 29 0.000996673320866 0.004095553650780 0.003221273244299 + 29 0.003467784106038 -0.002807951918100 0.000674379796422 + 29 0.004462006689699 -0.000933868668305 0.002620198283025 + 29 -0.004878029032298 -0.003153085420616 -0.002082578156708 + 29 -0.002905990435830 0.002265299336556 -0.003033440569187 + 29 -0.003531219016535 0.003273501712417 0.004299991988882 + 29 0.001976747654619 -0.000665810307807 -0.002390419749851 + 29 0.002525810695349 0.003566303396701 0.001245735847987 + 29 -0.001267555332023 0.003125441368444 -0.003968953013919 + 29 0.003578208489369 -0.000504786524394 -0.003322592597670 + 29 0.000631536457745 0.001262815994404 0.003563804659143 + 29 -0.001128932463998 0.003527882667565 -0.001054465924985 + 29 -0.003036381691191 0.003181641172382 0.002782356903972 + 29 0.003958183980218 -0.002830623804877 -0.001274417924771 + 29 0.003209127911423 -0.004390762714093 -0.000448215123152 + 29 -0.001082327172839 0.002353050342427 0.002887472443124 + 29 0.000472477359217 0.002760950088573 0.003240109406472 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459052E+06 + 29 0.1661378674E+03 -0.1678590037E+04 0.1899897344E+02 + 29 0.1661777581E+03 -0.1678493267E+04 0.1900023947E+02 + 29 0.1661775977E+03 -0.1678435342E+04 0.1900022818E+02 + 29 0.1661974639E+03 -0.1678371696E+04 0.1900105183E+02 + 29 0.1662151283E+03 -0.1678383204E+04 0.1900084019E+02 + 29 0.1662054326E+03 -0.1678268614E+04 0.1900111251E+02 + 29 0.1661493323E+03 -0.1678614080E+04 0.1900058103E+02 + 29 0.1661503411E+03 -0.1678670582E+04 0.1899787209E+02 + 29 0.1661706960E+03 -0.1678454481E+04 0.1899915513E+02 + 29 0.1661434157E+03 -0.1678877924E+04 0.1899710943E+02 + 29 0.1662201277E+03 -0.1678278425E+04 0.1900195441E+02 + 29 0.1661605888E+03 -0.1678536243E+04 0.1899983426E+02 + 29 0.1661874505E+03 -0.1678322617E+04 0.1900070590E+02 + 29 0.1661771381E+03 -0.1678301165E+04 0.1900095119E+02 + 29 0.1661708696E+03 -0.1678459709E+04 0.1899946746E+02 + 29 0.1662330657E+03 -0.1678308734E+04 0.1900197832E+02 + 29 0.1661951275E+03 -0.1678386940E+04 0.1900051109E+02 + 29 0.1661266307E+03 -0.1678604251E+04 0.1900053626E+02 + 29 0.1661446088E+03 -0.1678626382E+04 0.1899838338E+02 + 29 0.1662014834E+03 -0.1678294179E+04 0.1899976117E+02 + 29 0.1661791899E+03 -0.1678336262E+04 0.1899989900E+02 + 29 0.1661760344E+03 -0.1678581514E+04 0.1899813449E+02 + 29 0.1661296766E+03 -0.1678817092E+04 0.1899831345E+02 + 29 0.1661540530E+03 -0.1678400857E+04 0.1900084274E+02 + 29 0.1661365973E+03 -0.1678801466E+04 0.1899656795E+02 + 29 0.1662029168E+03 -0.1678383350E+04 0.1900128901E+02 + 29 0.1662346901E+03 -0.1678253928E+04 0.1900194077E+02 + 29 0.1661622755E+03 -0.1678626919E+04 0.1899816742E+02 + 29 0.1661789190E+03 -0.1678188803E+04 0.1900190465E+02 + 29 0.1661285147E+03 -0.1678686844E+04 0.1899808888E+02 + 29 0.1661987450E+03 -0.1678353374E+04 0.1900065909E+02 + 29 0.1661376583E+03 -0.1678632838E+04 0.1899887124E+02 + 29 0.1661725985E+03 -0.1678566301E+04 0.1900093595E+02 + 29 0.1661589128E+03 -0.1678349686E+04 0.1900160822E+02 + 29 0.1661673803E+03 -0.1678416007E+04 0.1899956133E+02 + 29 0.1661857995E+03 -0.1678342346E+04 0.1899912377E+02 + 29 0.1662114389E+03 -0.1678433252E+04 0.1899907904E+02 + 29 0.1662668786E+03 -0.1678263974E+04 0.1900208241E+02 + 29 0.1661955052E+03 -0.1678313337E+04 0.1900001938E+02 + 29 0.1661602215E+03 -0.1678392505E+04 0.1900049958E+02 + 29 0.1661607029E+03 -0.1678570618E+04 0.1900128436E+02 + 29 0.1662053699E+03 -0.1678324313E+04 0.1900042634E+02 + 29 0.1661734115E+03 -0.1678438796E+04 0.1899888080E+02 + 29 0.1662073169E+03 -0.1678283394E+04 0.1900150741E+02 + 29 0.1661714377E+03 -0.1678492656E+04 0.1899940952E+02 + 29 0.1661995692E+03 -0.1678355537E+04 0.1900083880E+02 + 29 0.1661634319E+03 -0.1678528215E+04 0.1900029635E+02 + 29 0.1661477090E+03 -0.1678574895E+04 0.1899872298E+02 + 29 0.1662380626E+03 -0.1678140500E+04 0.1900132887E+02 + 29 0.1661752859E+03 -0.1678415027E+04 0.1899921904E+02 + 29 0.1661901783E+03 -0.1678438920E+04 0.1899847255E+02 + 29 0.1662037921E+03 -0.1678233785E+04 0.1900144804E+02 + 29 0.1661590382E+03 -0.1678347721E+04 0.1899994832E+02 + 29 0.1661147444E+03 -0.1678576743E+04 0.1899831309E+02 + 29 0.1661512177E+03 -0.1678558142E+04 0.1900034086E+02 + 29 0.1661877828E+03 -0.1678328205E+04 0.1900115009E+02 + 29 0.1662135612E+03 -0.1678203187E+04 0.1900120048E+02 + 29 0.1661457180E+03 -0.1678493998E+04 0.1899943439E+02 + 29 0.1661549887E+03 -0.1678717115E+04 0.1899912522E+02 + 29 0.1661311102E+03 -0.1678536704E+04 0.1900047033E+02 + 29 0.1661919620E+03 -0.1678488542E+04 0.1899996354E+02 + 29 0.1661545469E+03 -0.1678435665E+04 0.1899887319E+02 + 29 0.1661871520E+03 -0.1678363568E+04 0.1900152237E+02 + 29 0.1661943428E+03 -0.1678491399E+04 0.1899919177E+02 + 29 0.1661544858E+03 -0.1678538895E+04 0.1899961143E+02 + 29 0.1661959394E+03 -0.1678300888E+04 0.1899989453E+02 + 29 0.1661762045E+03 -0.1678237470E+04 0.1900218251E+02 + 29 0.1661805725E+03 -0.1678468430E+04 0.1899944223E+02 + 29 0.1661354454E+03 -0.1678760787E+04 0.1899797301E+02 + 29 0.1662018320E+03 -0.1678310462E+04 0.1900201889E+02 + 29 0.1661933100E+03 -0.1678405159E+04 0.1899894638E+02 + 29 0.1661773351E+03 -0.1678492764E+04 0.1899968267E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1700000000E+02, Etot,Ep,Ek (eV) = -0.3576795738E+06 -0.3576810825E+06 0.1508625150E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1700000000E+02 0.16210E+03 0.50000E+03 0.52014E+03 0.10000E+03 0.88424E+04 + TOTAL MOMENTUM + 0.52527E+00 -0.49527E+00 0.22134E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8449107400E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731802E+03 -0.665517E+00 -0.140652E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.665529E+00 0.731795E+03 -0.256023E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.140654E+00 -0.256028E+00 0.732116E+03 + Pressure Internal(Hartree/bohr^3) + -0.4662236208E-02 0.4239975740E-05 0.8960828934E-06 + 0.4239975740E-05 -0.4662186112E-02 0.1631111347E-05 + 0.8960828934E-06 0.1631111347E-05 -0.4664235152E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997826978423791 0.998820274222077 0.005963934611121 1 1 1 + 29 0.164586953531581 0.172560019068272 0.994197402593458 1 1 1 + 29 0.160911710438210 0.996619970221486 0.250761029855342 1 1 1 + 29 0.004637532073527 0.162665309455189 0.256977675177569 1 1 1 + 29 0.994860724694580 0.001781625124274 0.489746477199876 1 1 1 + 29 0.162761454454349 0.163044663330357 0.496555838702741 1 1 1 + 29 0.171308176412677 0.997314020189081 0.742227871698295 1 1 1 + 29 0.003165008085132 0.168111048021641 0.741674804967889 1 1 1 + 29 0.997786025640341 0.329023291383632 0.001637845894605 1 1 1 + 29 0.160226451375715 0.494329946947814 0.008627187867404 1 1 1 + 29 0.172708944084264 0.333794519066632 0.259276112307317 1 1 1 + 29 0.003247326354649 0.504922616702523 0.252926934623072 1 1 1 + 29 0.001086824439988 0.334661753787430 0.508101506683618 1 1 1 + 29 0.163846587254777 0.497200019549220 0.506474058675129 1 1 1 + 29 0.172586237873922 0.334315620265668 0.745082521110374 1 1 1 + 29 0.994501250159513 0.493655735865945 0.750244739952616 1 1 1 + 29 0.998941301170925 0.672359089398476 0.995403790324552 1 1 1 + 29 0.163226590224699 0.829034520887768 0.996725529595539 1 1 1 + 29 0.169335592800837 0.665792631822792 0.258333553101398 1 1 1 + 29 0.996487139740837 0.832182116909351 0.254806976986095 1 1 1 + 29 0.997434348806251 0.664599661969127 0.504881272218950 1 1 1 + 29 0.173009575177183 0.834562121791257 0.497338304416616 1 1 1 + 29 0.160067822761535 0.664184102291078 0.757115887568407 1 1 1 + 29 0.998347026634701 0.836768804252412 0.742360175259375 1 1 1 + 29 0.336101567910519 0.006249405775514 0.003845242052985 1 1 1 + 29 0.505186928761238 0.162056859429799 0.989577003778080 1 1 1 + 29 0.504760164586625 0.994126403462012 0.243027555654633 1 1 1 + 29 0.327852688884958 0.169529597490018 0.255858889428732 1 1 1 + 29 0.335357313351705 0.999893666600469 0.501028528578723 1 1 1 + 29 0.506202479876932 0.170155398486408 0.496024684972444 1 1 1 + 29 0.505035868048390 0.996378187251573 0.741711918943778 1 1 1 + 29 0.334985933485468 0.161125742967063 0.753202225632983 1 1 1 + 29 0.328548496775718 0.326377788846705 0.008805715849001 1 1 1 + 29 0.501020756051468 0.497253933991921 0.005680399280567 1 1 1 + 29 0.503229851466055 0.332534040594292 0.240761591515898 1 1 1 + 29 0.332337265529578 0.501096948137695 0.255515931834555 1 1 1 + 29 0.336385008354697 0.338673737898157 0.495086070868531 1 1 1 + 29 0.495683148322704 0.493386067106751 0.507262009309938 1 1 1 + 29 0.503893376686905 0.337520381207084 0.751344312541746 1 1 1 + 29 0.337814842961441 0.498367866210188 0.756350967440592 1 1 1 + 29 0.338623827579285 0.671075628802908 0.008752515567051 1 1 1 + 29 0.502965564113048 0.833449655937719 0.009410690325497 1 1 1 + 29 0.495946343120271 0.668106046950675 0.254054071155978 1 1 1 + 29 0.335348660685853 0.835995659095196 0.259260112747108 1 1 1 + 29 0.337414396675254 0.662215976589553 0.505408081850425 1 1 1 + 29 0.496434686144258 0.837597057132366 0.495140401234647 1 1 1 + 29 0.494781707141213 0.662011613137979 0.757487788222349 1 1 1 + 29 0.338797526487117 0.834471245485068 0.752090628314003 1 1 1 + 29 0.661979811879081 0.001249591395081 0.991459969297395 1 1 1 + 29 0.832925499954427 0.165149525438296 0.006012502624040 1 1 1 + 29 0.830881197618397 0.003104648142953 0.241514913984637 1 1 1 + 29 0.660626106387248 0.167012901158548 0.247088601323704 1 1 1 + 29 0.669682356564488 0.003154832651185 0.496497848755380 1 1 1 + 29 0.832137673727647 0.166565161511257 0.500677945778009 1 1 1 + 29 0.826740758725951 0.994369346247670 0.746318755834035 1 1 1 + 29 0.667277053493925 0.172018117178709 0.757313806931400 1 1 1 + 29 0.671179845994824 0.328859640568861 0.002130481269090 1 1 1 + 29 0.839335027617119 0.498465695096005 0.004681023605006 1 1 1 + 29 0.826653037078815 0.329083479242400 0.244459315008972 1 1 1 + 29 0.662626070902067 0.502979424383320 0.243724053062638 1 1 1 + 29 0.661223615308552 0.337519973866093 0.509270033586905 1 1 1 + 29 0.836217417526905 0.499345781116456 0.496192727631239 1 1 1 + 29 0.837390243753068 0.338501704190136 0.752395005280706 1 1 1 + 29 0.664446971058920 0.504028997633743 0.741199956363317 1 1 1 + 29 0.671710687695387 0.665992257615636 0.992931109959085 1 1 1 + 29 0.834544289974898 0.834573546473012 0.007089787145954 1 1 1 + 29 0.831965666781472 0.671711110658515 0.248347144209401 1 1 1 + 29 0.661881791739308 0.838021258180508 0.255279194139071 1 1 1 + 29 0.672567360309317 0.662575521181332 0.497402204369498 1 1 1 + 29 0.838347394712094 0.827172239489487 0.499246220985192 1 1 1 + 29 0.831676026056770 0.669942124980610 0.755662779651193 1 1 1 + 29 0.667668180113615 0.837895130079883 0.757390601704732 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002173021576210 -0.001179725777923 0.005963934611121 1 1 1 + 29 0.164586953531582 0.172560019068272 -0.005802597406542 1 1 1 + 29 0.160911710438210 -0.003380029778514 0.250761029855341 1 1 1 + 29 0.004637532073528 0.162665309455189 0.256977675177569 1 1 1 + 29 -0.005139275305420 0.001781625124274 0.489746477199876 1 1 1 + 29 0.162761454454348 0.163044663330358 0.496555838702742 1 1 1 + 29 0.171308176412677 -0.002685979810920 0.742227871698296 1 1 1 + 29 0.003165008085132 0.168111048021641 0.741674804967889 1 1 1 + 29 -0.002213974359658 0.329023291383632 0.001637845894605 1 1 1 + 29 0.160226451375715 0.494329946947814 0.008627187867403 1 1 1 + 29 0.172708944084264 0.333794519066632 0.259276112307318 1 1 1 + 29 0.003247326354649 0.504922616702524 0.252926934623072 1 1 1 + 29 0.001086824439988 0.334661753787429 0.508101506683618 1 1 1 + 29 0.163846587254777 0.497200019549220 0.506474058675129 1 1 1 + 29 0.172586237873922 0.334315620265668 0.745082521110374 1 1 1 + 29 -0.005498749840486 0.493655735865945 0.750244739952616 1 1 1 + 29 -0.001058698829075 0.672359089398475 -0.004596209675447 1 1 1 + 29 0.163226590224699 0.829034520887768 -0.003274470404461 1 1 1 + 29 0.169335592800837 0.665792631822793 0.258333553101398 1 1 1 + 29 -0.003512860259162 0.832182116909351 0.254806976986095 1 1 1 + 29 -0.002565651193750 0.664599661969126 0.504881272218950 1 1 1 + 29 0.173009575177184 0.834562121791257 0.497338304416616 1 1 1 + 29 0.160067822761535 0.664184102291078 0.757115887568406 1 1 1 + 29 -0.001652973365299 0.836768804252412 0.742360175259375 1 1 1 + 29 0.336101567910518 0.006249405775514 0.003845242052985 1 1 1 + 29 0.505186928761238 0.162056859429799 -0.010422996221919 1 1 1 + 29 0.504760164586625 -0.005873596537988 0.243027555654633 1 1 1 + 29 0.327852688884959 0.169529597490018 0.255858889428732 1 1 1 + 29 0.335357313351705 -0.000106333399530 0.501028528578723 1 1 1 + 29 0.506202479876932 0.170155398486408 0.496024684972444 1 1 1 + 29 0.505035868048390 -0.003621812748427 0.741711918943778 1 1 1 + 29 0.334985933485468 0.161125742967063 0.753202225632984 1 1 1 + 29 0.328548496775719 0.326377788846706 0.008805715849001 1 1 1 + 29 0.501020756051467 0.497253933991920 0.005680399280566 1 1 1 + 29 0.503229851466055 0.332534040594292 0.240761591515898 1 1 1 + 29 0.332337265529578 0.501096948137695 0.255515931834555 1 1 1 + 29 0.336385008354697 0.338673737898157 0.495086070868532 1 1 1 + 29 0.495683148322704 0.493386067106751 0.507262009309938 1 1 1 + 29 0.503893376686905 0.337520381207084 0.751344312541747 1 1 1 + 29 0.337814842961441 0.498367866210189 0.756350967440593 1 1 1 + 29 0.338623827579285 0.671075628802908 0.008752515567051 1 1 1 + 29 0.502965564113049 0.833449655937719 0.009410690325497 1 1 1 + 29 0.495946343120271 0.668106046950675 0.254054071155978 1 1 1 + 29 0.335348660685853 0.835995659095196 0.259260112747108 1 1 1 + 29 0.337414396675254 0.662215976589552 0.505408081850425 1 1 1 + 29 0.496434686144258 0.837597057132366 0.495140401234646 1 1 1 + 29 0.494781707141212 0.662011613137979 0.757487788222348 1 1 1 + 29 0.338797526487117 0.834471245485069 0.752090628314004 1 1 1 + 29 0.661979811879081 0.001249591395080 -0.008540030702605 1 1 1 + 29 0.832925499954427 0.165149525438296 0.006012502624040 1 1 1 + 29 0.830881197618397 0.003104648142952 0.241514913984637 1 1 1 + 29 0.660626106387248 0.167012901158548 0.247088601323704 1 1 1 + 29 0.669682356564488 0.003154832651186 0.496497848755380 1 1 1 + 29 0.832137673727647 0.166565161511257 0.500677945778010 1 1 1 + 29 0.826740758725952 -0.005630653752330 0.746318755834035 1 1 1 + 29 0.667277053493924 0.172018117178709 0.757313806931401 1 1 1 + 29 0.671179845994824 0.328859640568862 0.002130481269090 1 1 1 + 29 0.839335027617120 0.498465695096005 0.004681023605006 1 1 1 + 29 0.826653037078815 0.329083479242401 0.244459315008972 1 1 1 + 29 0.662626070902067 0.502979424383319 0.243724053062638 1 1 1 + 29 0.661223615308552 0.337519973866093 0.509270033586904 1 1 1 + 29 0.836217417526905 0.499345781116456 0.496192727631238 1 1 1 + 29 0.837390243753068 0.338501704190136 0.752395005280706 1 1 1 + 29 0.664446971058920 0.504028997633744 0.741199956363317 1 1 1 + 29 0.671710687695387 0.665992257615636 -0.007068890040915 1 1 1 + 29 0.834544289974898 0.834573546473012 0.007089787145954 1 1 1 + 29 0.831965666781472 0.671711110658515 0.248347144209402 1 1 1 + 29 0.661881791739308 0.838021258180508 0.255279194139071 1 1 1 + 29 0.672567360309317 0.662575521181332 0.497402204369498 1 1 1 + 29 0.838347394712094 0.827172239489487 0.499246220985192 1 1 1 + 29 0.831676026056770 0.669942124980610 0.755662779651193 1 1 1 + 29 0.667668180113614 0.837895130079883 0.757390601704732 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.274973848498486 -0.142819860464824 0.649845707242921 + 29 0.099564267913623 0.684716024073464 -0.270631919892932 + 29 -0.657932077077145 -0.052689570766983 0.275611103210773 + 29 0.441248421332953 -0.707417142200639 0.486902780612396 + 29 -0.083746798084745 0.361769368820393 -0.678431603145392 + 29 -0.533408037085793 -0.196261301956003 -0.387975025946161 + 29 0.471518729195168 -0.121206606833133 -0.511312187870803 + 29 0.357417365104202 0.409848867329858 -0.482419003677805 + 29 -0.226714642762117 -0.060216109603054 -0.225042355799654 + 29 -0.442257217594471 -0.351568664965518 0.414340136337085 + 29 0.883332838231109 -0.003129910334998 0.177236825648504 + 29 0.310393923082377 0.391070458868832 0.005543333328092 + 29 0.140637603150829 0.213190719626247 0.779729368857937 + 29 -0.273085440779310 -0.446349384823340 0.006560456003793 + 29 0.173853059022167 0.149162456172828 -0.240848252541832 + 29 -0.548079362134789 -0.655280502981125 -0.261666186040218 + 29 0.048955919052964 0.473204530763110 -0.359151256928527 + 29 -0.389453806577722 -0.484166853217221 -0.246392431329333 + 29 0.130803089242997 -0.189546069700535 0.271969636906219 + 29 -0.455394400960736 0.113636085942725 0.140803059275500 + 29 -0.347924683562490 -0.058437907245862 0.041313621358720 + 29 0.499951810765098 0.321208452494157 -0.354527506321987 + 29 -0.607363595706333 0.090351680484754 0.326247331370684 + 29 -0.231679380126258 -0.073361629513562 -0.251879078961879 + 29 0.326642271158265 0.547799834225443 -0.007087017027225 + 29 0.591211564303443 -0.470981145609988 -0.422119362185483 + 29 0.514297918817306 -0.938349316572003 -0.462215296014561 + 29 -0.567862106137529 0.554639206255915 0.064948984611585 + 29 -0.069867417520082 -0.404271520907834 0.246471929318258 + 29 0.595187922444320 0.253273890691076 -0.253671738801329 + 29 0.310193261564872 -0.360501073221516 -0.188123234762807 + 29 -0.096055202320004 -0.531185732409802 0.458988104589981 + 29 -0.579819559090089 -0.525092600334283 0.501069922472421 + 29 0.109727676763881 -0.172387172795695 0.210672537464273 + 29 0.313442232538411 0.028674477845441 -0.345239729576500 + 29 -0.112547835768823 0.041940062680844 0.394214478959449 + 29 0.021739235621755 0.691993138506710 -0.477605616881761 + 29 -0.439304633336338 -0.729529573999940 0.639020727769084 + 29 0.510717007614202 0.533225671539432 -0.459963060797760 + 29 0.674059897267590 -0.038020482183563 -0.310567682374881 + 29 0.631001089000773 0.326199808796916 0.246397021432135 + 29 0.232705698522011 0.159334425597392 0.624754325221237 + 29 -0.552499070517320 0.226189484258225 -0.099968942174986 + 29 0.344253804806108 0.080660384615341 0.651966696485107 + 29 0.435864024571099 -0.262120751473174 -0.125595462213856 + 29 -0.565665841275797 0.540866506965671 -0.522960712143878 + 29 -0.623524290911608 -0.515662148713338 0.239209374145415 + 29 0.305473358248749 0.170745661463012 -0.174151019400668 + 29 -0.571673597954095 0.099510781387120 -0.448456404425106 + 29 -0.221716975734083 0.117123496873878 0.563988395038712 + 29 0.158655765564219 0.203472494709935 -0.482173455337253 + 29 -0.431449716097051 0.159002443715735 -0.112037138427897 + 29 0.099167583451782 0.200521903956648 -0.104453199665232 + 29 0.135583495656691 -0.326497317613708 -0.005780211127958 + 29 -0.651515266151849 -0.597433682831378 -0.169214176742324 + 29 -0.320935790720073 0.320696291485774 0.647713921840209 + 29 0.266257706244535 -0.671587412749874 0.346253078258944 + 29 0.431098549055915 -0.249175366198155 0.002013372567056 + 29 -0.522594466779769 -0.313682211843528 -0.704761417415743 + 29 -0.372651920409107 0.182943848194430 -0.356979666778469 + 29 -0.747290768998244 0.198455662256183 0.645907687106402 + 29 0.322573880928914 0.078070053559863 0.145123760596416 + 29 0.639827365227184 0.575957920873381 0.080225897153350 + 29 -0.405348888418141 0.188920540432318 -0.673287804955949 + 29 0.480974297673339 -0.035088749661338 -0.448188558127601 + 29 0.272110142484736 -0.136382224409147 0.324762700603694 + 29 -0.026167055007651 0.529818709298172 0.075342656194773 + 29 -0.717651453264909 0.555086814928856 0.139439226621305 + 29 0.673090452133297 -0.421967200668672 -0.104857508489990 + 29 0.718057727567870 -0.567162055540673 -0.002997763024332 + 29 -0.230185631095874 0.289608693643991 0.234014521246580 + 29 0.238933682336017 0.755198774392543 0.623186577258656 + Velocity (bohr/fs) + 29 -0.001326849283663 -0.000719281126682 0.002148075736914 + 29 -0.001928489666173 0.003737559046350 -0.002761560356697 + 29 -0.003679533561361 -0.002724745033930 -0.000079730724433 + 29 0.003129071123604 -0.002107829023482 0.003078059191834 + 29 -0.004138247893141 0.000853505243934 -0.004539827224431 + 29 -0.002320620787661 -0.002668786021811 -0.001250935463814 + 29 0.003039960241245 -0.002034631776166 -0.003448144869466 + 29 0.001999219805420 0.000458930711615 -0.003802233743176 + 29 -0.001420283213394 -0.003517554200603 0.001328068281071 + 29 -0.004599961558108 -0.004097130104085 0.004084974217640 + 29 0.003510729226129 0.000383648182120 0.004877421259788 + 29 0.002154505487090 0.003395246763948 0.001614090457899 + 29 0.000641362858923 0.000745775809177 0.003129521598451 + 29 -0.001890898166511 -0.001571151571502 0.003619502579516 + 29 0.004664508444846 0.000576632072092 -0.002336404148851 + 29 -0.003678161374831 -0.004192280912324 0.000600176704035 + 29 -0.000947492702102 0.003945267292470 -0.001943011647352 + 29 -0.002173102810660 -0.002748485193199 -0.001385508569419 + 29 0.002001680756744 -0.000395103959448 0.004177042245434 + 29 -0.002155746240736 -0.001172430419636 0.002458773184263 + 29 -0.001532510730266 -0.001615958716229 0.002652497889416 + 29 0.004430086003158 0.000457512894989 -0.000873235385271 + 29 -0.004437308826852 -0.002221091567836 0.003415048467295 + 29 -0.000992128138717 0.003026515384506 -0.003857047394057 + 29 0.001736057876778 0.004256443649367 0.002160690732334 + 29 0.003294994446309 -0.003052906514884 -0.005056644058516 + 29 0.003069114162639 -0.003268230558381 -0.003097638791112 + 29 -0.003553130372212 0.001413347035258 0.003139469779251 + 29 0.001830328099130 0.000630803468589 0.000126005666137 + 29 0.004147210428438 0.002478529650980 -0.001798333127401 + 29 0.003679172551546 -0.002427131548583 -0.004311298326673 + 29 0.001574033947498 -0.003691896583475 0.000947184621711 + 29 -0.002981812870052 -0.004917016938116 0.004030627580142 + 29 0.000670822211008 -0.002028906322540 0.002814432081518 + 29 0.002161772258782 -0.000723070868302 -0.004591424551979 + 29 -0.000635630125608 0.000843695244666 0.002404656665860 + 29 0.002515183791917 0.003244148458503 -0.001898990395481 + 29 -0.002840325970212 -0.004275633046544 0.002925499286128 + 29 0.002337711996247 0.002579547847827 0.001560777449752 + 29 0.002567317928177 -0.001290654577295 0.004121023321007 + 29 0.003302782864972 0.003097287065547 0.004445582224910 + 29 0.002079036212613 -0.000165826269478 0.004175306327182 + 29 -0.002410620439065 0.000806997401940 0.002432317925564 + 29 0.001064526389580 0.002103332436776 0.004043152266075 + 29 0.002652216070238 -0.003293918429808 0.003257644444324 + 29 -0.001961741543413 0.002594505224888 -0.001767967166853 + 29 -0.003241341978049 -0.002957348169526 0.003719137146377 + 29 0.004038885568250 0.000631884074924 0.001481067548427 + 29 -0.002945520938785 0.000876033477752 -0.003994959620831 + 29 0.000063319053097 -0.001486575012106 0.002355896097849 + 29 -0.002354140494984 0.002233952364676 -0.003912013610732 + 29 -0.004331526000919 0.000026856869260 -0.001407231364552 + 29 0.002381107986052 0.002285349970841 -0.001765653565141 + 29 -0.001262689243109 0.000494475881943 0.000389256346165 + 29 -0.004376182482740 -0.003654228836303 -0.001748230406713 + 29 0.001070224113164 0.003937966145325 0.002986543576094 + 29 0.003335930129970 -0.002572983915236 0.000565700815423 + 29 0.004266985899638 -0.000848448274516 0.002575749272284 + 29 -0.004649620331814 -0.003012566329357 -0.001849883496952 + 29 -0.002753636030782 0.002176484658061 -0.002883131132174 + 29 -0.003262649237571 0.003163328739543 0.004047131721843 + 29 0.001853859288156 -0.000676583875374 -0.002391903911182 + 29 0.002304834550716 0.003345945465698 0.001202662395840 + 29 -0.001132367256158 0.003020309845533 -0.003713705982966 + 29 0.003383961830060 -0.000486356661668 -0.003141499371092 + 29 0.000545097401856 0.001280227882426 0.003414301931804 + 29 -0.001102866804886 0.003321332177004 -0.001058286086452 + 29 -0.002785028520898 0.002973248351359 0.002696913365200 + 29 0.003702705255914 -0.002664818863867 -0.001223337607806 + 29 0.002954619037382 -0.004158583271606 -0.000440354724733 + 29 -0.001000082944649 0.002232775009753 0.002774455260493 + 29 0.000397338235907 0.002503393531014 0.003011319157500 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 + 29 0.1661382632E+03 -0.1678613227E+04 0.1899887263E+02 + 29 0.1661793037E+03 -0.1678496018E+04 0.1900027465E+02 + 29 0.1661785997E+03 -0.1678433475E+04 0.1900015079E+02 + 29 0.1661995328E+03 -0.1678360870E+04 0.1900101640E+02 + 29 0.1662169907E+03 -0.1678361964E+04 0.1900081740E+02 + 29 0.1662082770E+03 -0.1678270810E+04 0.1900115528E+02 + 29 0.1661492979E+03 -0.1678616686E+04 0.1900052462E+02 + 29 0.1661509700E+03 -0.1678687765E+04 0.1899775033E+02 + 29 0.1661724941E+03 -0.1678472388E+04 0.1899919901E+02 + 29 0.1661426665E+03 -0.1678843595E+04 0.1899697161E+02 + 29 0.1662228898E+03 -0.1678256965E+04 0.1900205085E+02 + 29 0.1661620312E+03 -0.1678549379E+04 0.1899984993E+02 + 29 0.1661895196E+03 -0.1678332014E+04 0.1900071150E+02 + 29 0.1661782186E+03 -0.1678295960E+04 0.1900090423E+02 + 29 0.1661718829E+03 -0.1678467251E+04 0.1899947246E+02 + 29 0.1662364145E+03 -0.1678290087E+04 0.1900201849E+02 + 29 0.1661973984E+03 -0.1678387816E+04 0.1900048101E+02 + 29 0.1661266540E+03 -0.1678620605E+04 0.1900051724E+02 + 29 0.1661447276E+03 -0.1678642889E+04 0.1899828322E+02 + 29 0.1662039053E+03 -0.1678314489E+04 0.1899972362E+02 + 29 0.1661807642E+03 -0.1678351365E+04 0.1899982546E+02 + 29 0.1661774591E+03 -0.1678590198E+04 0.1899801305E+02 + 29 0.1661295491E+03 -0.1678814444E+04 0.1899825798E+02 + 29 0.1661541713E+03 -0.1678408048E+04 0.1900081952E+02 + 29 0.1661367609E+03 -0.1678813708E+04 0.1899647979E+02 + 29 0.1662047811E+03 -0.1678337304E+04 0.1900137959E+02 + 29 0.1662383204E+03 -0.1678216330E+04 0.1900198636E+02 + 29 0.1661639361E+03 -0.1678632607E+04 0.1899823610E+02 + 29 0.1661811566E+03 -0.1678212231E+04 0.1900202528E+02 + 29 0.1661282555E+03 -0.1678689162E+04 0.1899802360E+02 + 29 0.1662003894E+03 -0.1678333573E+04 0.1900068328E+02 + 29 0.1661381247E+03 -0.1678649668E+04 0.1899891243E+02 + 29 0.1661730090E+03 -0.1678530861E+04 0.1900101337E+02 + 29 0.1661605910E+03 -0.1678368017E+04 0.1900176834E+02 + 29 0.1661685221E+03 -0.1678417515E+04 0.1899962154E+02 + 29 0.1661879603E+03 -0.1678362179E+04 0.1899917768E+02 + 29 0.1662150300E+03 -0.1678437942E+04 0.1899915926E+02 + 29 0.1662711234E+03 -0.1678222786E+04 0.1900213370E+02 + 29 0.1661983600E+03 -0.1678320171E+04 0.1900014614E+02 + 29 0.1661615940E+03 -0.1678401878E+04 0.1900065917E+02 + 29 0.1661609582E+03 -0.1678551412E+04 0.1900130755E+02 + 29 0.1662077803E+03 -0.1678317085E+04 0.1900045837E+02 + 29 0.1661750834E+03 -0.1678454490E+04 0.1899887512E+02 + 29 0.1662098966E+03 -0.1678279523E+04 0.1900155926E+02 + 29 0.1661720085E+03 -0.1678493123E+04 0.1899935437E+02 + 29 0.1662023113E+03 -0.1678349287E+04 0.1900086409E+02 + 29 0.1661642704E+03 -0.1678511090E+04 0.1900032897E+02 + 29 0.1661478948E+03 -0.1678595953E+04 0.1899869598E+02 + 29 0.1662421654E+03 -0.1678128043E+04 0.1900147383E+02 + 29 0.1661774440E+03 -0.1678435148E+04 0.1899922379E+02 + 29 0.1661918662E+03 -0.1678437640E+04 0.1899837573E+02 + 29 0.1662064225E+03 -0.1678232602E+04 0.1900157886E+02 + 29 0.1661603873E+03 -0.1678358531E+04 0.1900000746E+02 + 29 0.1661146034E+03 -0.1678612460E+04 0.1899828933E+02 + 29 0.1661511055E+03 -0.1678530579E+04 0.1900022843E+02 + 29 0.1661897939E+03 -0.1678327413E+04 0.1900127757E+02 + 29 0.1662169027E+03 -0.1678199423E+04 0.1900127965E+02 + 29 0.1661454219E+03 -0.1678488686E+04 0.1899931059E+02 + 29 0.1661552803E+03 -0.1678702655E+04 0.1899901470E+02 + 29 0.1661309411E+03 -0.1678544840E+04 0.1900047975E+02 + 29 0.1661934200E+03 -0.1678459666E+04 0.1899994180E+02 + 29 0.1661552027E+03 -0.1678456784E+04 0.1899881346E+02 + 29 0.1661890721E+03 -0.1678365444E+04 0.1900156349E+02 + 29 0.1661963331E+03 -0.1678484216E+04 0.1899916856E+02 + 29 0.1661550460E+03 -0.1678538729E+04 0.1899953396E+02 + 29 0.1661978277E+03 -0.1678308705E+04 0.1899983211E+02 + 29 0.1661775377E+03 -0.1678240990E+04 0.1900216768E+02 + 29 0.1661821483E+03 -0.1678457660E+04 0.1899940480E+02 + 29 0.1661357970E+03 -0.1678762536E+04 0.1899788647E+02 + 29 0.1662040554E+03 -0.1678287332E+04 0.1900200341E+02 + 29 0.1661953168E+03 -0.1678416234E+04 0.1899886803E+02 + 29 0.1661798584E+03 -0.1678492657E+04 0.1899972597E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1800000000E+02, Etot,Ep,Ek (eV) = -0.3576795985E+06 -0.3576809801E+06 0.1381653040E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1800000000E+02 0.14846E+03 0.50000E+03 0.49949E+03 0.10000E+03 0.89909E+04 + TOTAL MOMENTUM + 0.52067E+00 -0.49130E+00 0.21958E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2248527895E-03 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731626E+03 -0.691282E+00 -0.139424E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.691295E+00 0.731599E+03 -0.256183E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.139446E+00 -0.256173E+00 0.731957E+03 + Pressure Internal(Hartree/bohr^3) + -0.4661112382E-02 0.4404127564E-05 0.8883242875E-06 + 0.4404127564E-05 -0.4660942878E-02 0.1632082307E-05 + 0.8883242875E-06 0.1632082307E-05 -0.4663221214E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997764541921657 0.998786383951762 0.006113409549355 1 1 1 + 29 0.164492717483292 0.172736522319310 0.993999317577750 1 1 1 + 29 0.160737834509758 0.996488176237723 0.250752339900846 1 1 1 + 29 0.004786222355658 0.162568013957488 0.257196520585392 1 1 1 + 29 0.994660586602405 0.001820495807177 0.489423286115876 1 1 1 + 29 0.162652621614114 0.162916586906194 0.496468891686428 1 1 1 + 29 0.171452332889579 0.997216178557737 0.741982355966705 1 1 1 + 29 0.003259481404362 0.168130444107984 0.741403224056838 1 1 1 + 29 0.997718719937043 0.328853095245115 0.001736830616150 1 1 1 + 29 0.160006423451160 0.494133674828171 0.008920053641314 1 1 1 + 29 0.172873057122732 0.333813149572663 0.259629119229487 1 1 1 + 29 0.003349660322897 0.505084568331394 0.253044312306503 1 1 1 + 29 0.001116950579602 0.334696437405307 0.508321026851215 1 1 1 + 29 0.163756778690488 0.497126930902544 0.506737332734058 1 1 1 + 29 0.172811272255015 0.334342547102902 0.744915056830724 1 1 1 + 29 0.994326673121537 0.493456970893432 0.750291149631499 1 1 1 + 29 0.998895001472939 0.672547145491043 0.995266188037162 1 1 1 + 29 0.163123906685886 0.828904590626851 0.996627307393504 1 1 1 + 29 0.169431769100385 0.665774792108471 0.258634609793600 1 1 1 + 29 0.996385758874835 0.832124454742782 0.254984393120348 1 1 1 + 29 0.997362446605259 0.664521689196303 0.505073825980658 1 1 1 + 29 0.173220960207787 0.834582068539246 0.497278486982804 1 1 1 + 29 0.159856838001103 0.664075738135228 0.757360935207079 1 1 1 + 29 0.998300523040619 0.836916116296949 0.742082189722106 1 1 1 + 29 0.336183491773008 0.006452034015014 0.004002520926991 1 1 1 + 29 0.505342619094317 0.161912071244651 0.989213524120018 1 1 1 + 29 0.504905436210509 0.993974437144635 0.242807026921495 1 1 1 + 29 0.327684314648313 0.169594275173778 0.256086625875349 1 1 1 + 29 0.335446580603930 0.999927088466618 0.501035112754779 1 1 1 + 29 0.506399478667257 0.170273848222849 0.495896503348118 1 1 1 + 29 0.505212156515343 0.996262979869481 0.741400215334759 1 1 1 + 29 0.335062952341735 0.160950381655590 0.753266328385754 1 1 1 + 29 0.328407917525358 0.326142961199458 0.009093718424048 1 1 1 + 29 0.501052527102992 0.497156727727591 0.005882959572283 1 1 1 + 29 0.503332516602845 0.332498768077537 0.240431153794571 1 1 1 + 29 0.332307221157535 0.501137578005634 0.255686754319637 1 1 1 + 29 0.336506853976715 0.338826257699730 0.494952913083551 1 1 1 + 29 0.495548449874204 0.493183778050283 0.507468160439146 1 1 1 + 29 0.504003197094545 0.337641774429406 0.751462690889006 1 1 1 + 29 0.337934658808652 0.498305529447056 0.756654054666775 1 1 1 + 29 0.338779617630173 0.671223581393960 0.009073378382144 1 1 1 + 29 0.503064780384208 0.833440499178193 0.009707922752586 1 1 1 + 29 0.495833278309761 0.668143609249348 0.254232086318927 1 1 1 + 29 0.335397889228989 0.836097116355309 0.259547444843474 1 1 1 + 29 0.337539995005038 0.662058038713895 0.505646413616160 1 1 1 + 29 0.496343485956941 0.837719122458373 0.495017251680787 1 1 1 + 29 0.494628844996158 0.661871772192553 0.757755872680694 1 1 1 + 29 0.338991295609809 0.834500701462272 0.752200211293341 1 1 1 + 29 0.661840936022758 0.001291387497862 0.991174010296738 1 1 1 + 29 0.832930120598825 0.165076601498954 0.006177997847312 1 1 1 + 29 0.830765902682272 0.003211582818555 0.241235343285972 1 1 1 + 29 0.660419023250165 0.167013092703455 0.246987390302906 1 1 1 + 29 0.669797157836405 0.003264280957180 0.496370480644968 1 1 1 + 29 0.832075480237243 0.166591427389089 0.500706327349226 1 1 1 + 29 0.826533047401830 0.994196274938792 0.746193334212591 1 1 1 + 29 0.667331206842837 0.172206884882952 0.757524308313771 1 1 1 + 29 0.671339792714126 0.328739532618137 0.002168010256888 1 1 1 + 29 0.839538982727825 0.498426282875332 0.004868405349336 1 1 1 + 29 0.826431161892389 0.328939548507010 0.244332111172991 1 1 1 + 29 0.662495111520286 0.503083715078110 0.243518028082218 1 1 1 + 29 0.661070584565193 0.337672022464995 0.509557718726929 1 1 1 + 29 0.836305083709397 0.499312418241059 0.496017179533381 1 1 1 + 29 0.837497567217349 0.338659972467684 0.752481666004095 1 1 1 + 29 0.664394878874954 0.504174175816501 0.740936817162310 1 1 1 + 29 0.671871463694037 0.665968912371569 0.992707243046444 1 1 1 + 29 0.834568828064952 0.834636596246631 0.007334796031437 1 1 1 + 29 0.831912355722453 0.671868507510167 0.248269357117131 1 1 1 + 29 0.661751720589474 0.838161594849819 0.255473950847470 1 1 1 + 29 0.672742254238532 0.662449214447300 0.497314297581150 1 1 1 + 29 0.838485688912998 0.826974493217159 0.499214213680539 1 1 1 + 29 0.831629126180881 0.670048400617090 0.755862186688214 1 1 1 + 29 0.667685783072455 0.838011278300891 0.757603162775970 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002235458078343 -0.001213616048238 0.006113409549354 1 1 1 + 29 0.164492717483292 0.172736522319310 -0.006000682422250 1 1 1 + 29 0.160737834509758 -0.003511823762277 0.250752339900845 1 1 1 + 29 0.004786222355658 0.162568013957488 0.257196520585392 1 1 1 + 29 -0.005339413397595 0.001820495807177 0.489423286115876 1 1 1 + 29 0.162652621614114 0.162916586906194 0.496468891686428 1 1 1 + 29 0.171452332889579 -0.002783821442263 0.741982355966706 1 1 1 + 29 0.003259481404362 0.168130444107984 0.741403224056838 1 1 1 + 29 -0.002281280062957 0.328853095245115 0.001736830616150 1 1 1 + 29 0.160006423451160 0.494133674828171 0.008920053641314 1 1 1 + 29 0.172873057122732 0.333813149572662 0.259629119229487 1 1 1 + 29 0.003349660322897 0.505084568331395 0.253044312306503 1 1 1 + 29 0.001116950579602 0.334696437405306 0.508321026851214 1 1 1 + 29 0.163756778690488 0.497126930902544 0.506737332734058 1 1 1 + 29 0.172811272255016 0.334342547102902 0.744915056830724 1 1 1 + 29 -0.005673326878462 0.493456970893432 0.750291149631499 1 1 1 + 29 -0.001104998527061 0.672547145491043 -0.004733811962837 1 1 1 + 29 0.163123906685886 0.828904590626851 -0.003372692606496 1 1 1 + 29 0.169431769100385 0.665774792108472 0.258634609793600 1 1 1 + 29 -0.003614241125165 0.832124454742783 0.254984393120348 1 1 1 + 29 -0.002637553394742 0.664521689196303 0.505073825980658 1 1 1 + 29 0.173220960207788 0.834582068539246 0.497278486982804 1 1 1 + 29 0.159856838001103 0.664075738135228 0.757360935207078 1 1 1 + 29 -0.001699476959381 0.836916116296948 0.742082189722106 1 1 1 + 29 0.336183491773007 0.006452034015014 0.004002520926991 1 1 1 + 29 0.505342619094317 0.161912071244651 -0.010786475879981 1 1 1 + 29 0.504905436210509 -0.006025562855365 0.242807026921495 1 1 1 + 29 0.327684314648313 0.169594275173779 0.256086625875349 1 1 1 + 29 0.335446580603929 -0.000072911533381 0.501035112754779 1 1 1 + 29 0.506399478667257 0.170273848222849 0.495896503348118 1 1 1 + 29 0.505212156515343 -0.003737020130519 0.741400215334760 1 1 1 + 29 0.335062952341735 0.160950381655590 0.753266328385754 1 1 1 + 29 0.328407917525358 0.326142961199458 0.009093718424049 1 1 1 + 29 0.501052527102991 0.497156727727591 0.005882959572283 1 1 1 + 29 0.503332516602845 0.332498768077537 0.240431153794571 1 1 1 + 29 0.332307221157534 0.501137578005634 0.255686754319637 1 1 1 + 29 0.336506853976715 0.338826257699730 0.494952913083551 1 1 1 + 29 0.495548449874204 0.493183778050283 0.507468160439146 1 1 1 + 29 0.504003197094545 0.337641774429406 0.751462690889006 1 1 1 + 29 0.337934658808652 0.498305529447056 0.756654054666776 1 1 1 + 29 0.338779617630172 0.671223581393960 0.009073378382144 1 1 1 + 29 0.503064780384208 0.833440499178193 0.009707922752586 1 1 1 + 29 0.495833278309761 0.668143609249348 0.254232086318927 1 1 1 + 29 0.335397889228989 0.836097116355310 0.259547444843473 1 1 1 + 29 0.337539995005038 0.662058038713895 0.505646413616160 1 1 1 + 29 0.496343485956941 0.837719122458372 0.495017251680787 1 1 1 + 29 0.494628844996157 0.661871772192553 0.757755872680694 1 1 1 + 29 0.338991295609810 0.834500701462272 0.752200211293342 1 1 1 + 29 0.661840936022759 0.001291387497861 -0.008825989703262 1 1 1 + 29 0.832930120598825 0.165076601498954 0.006177997847311 1 1 1 + 29 0.830765902682272 0.003211582818555 0.241235343285972 1 1 1 + 29 0.660419023250165 0.167013092703454 0.246987390302906 1 1 1 + 29 0.669797157836405 0.003264280957181 0.496370480644968 1 1 1 + 29 0.832075480237243 0.166591427389089 0.500706327349226 1 1 1 + 29 0.826533047401831 -0.005803725061207 0.746193334212591 1 1 1 + 29 0.667331206842837 0.172206884882952 0.757524308313772 1 1 1 + 29 0.671339792714126 0.328739532618138 0.002168010256888 1 1 1 + 29 0.839538982727826 0.498426282875332 0.004868405349335 1 1 1 + 29 0.826431161892390 0.328939548507010 0.244332111172991 1 1 1 + 29 0.662495111520286 0.503083715078110 0.243518028082218 1 1 1 + 29 0.661070584565192 0.337672022464995 0.509557718726929 1 1 1 + 29 0.836305083709397 0.499312418241059 0.496017179533381 1 1 1 + 29 0.837497567217349 0.338659972467683 0.752481666004095 1 1 1 + 29 0.664394878874955 0.504174175816501 0.740936817162310 1 1 1 + 29 0.671871463694037 0.665968912371569 -0.007292756953555 1 1 1 + 29 0.834568828064952 0.834636596246631 0.007334796031437 1 1 1 + 29 0.831912355722453 0.671868507510167 0.248269357117132 1 1 1 + 29 0.661751720589474 0.838161594849819 0.255473950847470 1 1 1 + 29 0.672742254238531 0.662449214447300 0.497314297581151 1 1 1 + 29 0.838485688912998 0.826974493217159 0.499214213680539 1 1 1 + 29 0.831629126180881 0.670048400617090 0.755862186688213 1 1 1 + 29 0.667685783072455 0.838011278300891 0.757603162775970 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.281503350294724 -0.144280125960197 0.661346374955430 + 29 0.098514695906205 0.702661726091912 -0.277917224184359 + 29 -0.675298799425830 -0.053529543092726 0.278964783068458 + 29 0.454262036062617 -0.723933321478442 0.503011473238958 + 29 -0.083553566135973 0.369050010813353 -0.695555591077105 + 29 -0.545014568440334 -0.199018796647746 -0.398251784389564 + 29 0.480199096457523 -0.124330859698337 -0.524483027969255 + 29 0.363958617858365 0.416346177366121 -0.494069760910482 + 29 -0.228146870226362 -0.063508435732739 -0.228026564215085 + 29 -0.452784374116617 -0.357853071551450 0.425001743838510 + 29 0.903688679569603 -0.004441389984305 0.182200954308143 + 29 0.316274086387439 0.397377232089235 0.004643720943638 + 29 0.142039654651024 0.219566904850706 0.794466371328338 + 29 -0.281279606577733 -0.458541194218909 0.008709990302788 + 29 0.179995187563700 0.155724124084988 -0.248411602345813 + 29 -0.564676987707621 -0.673701175521310 -0.266731337285674 + 29 0.051818121634470 0.485242121304916 -0.368238172967369 + 29 -0.397519368679005 -0.495404938811054 -0.251379515342779 + 29 0.134064372705824 -0.194010407161572 0.279962695450129 + 29 -0.467557948030447 0.115073446402533 0.146789400383856 + 29 -0.355426492099831 -0.059173447566835 0.042817411887827 + 29 0.511691550690436 0.328446505647896 -0.364874537523076 + 29 -0.620996754778876 0.093001798538467 0.335295656077668 + 29 -0.239415165103657 -0.071387525913353 -0.262838344701269 + 29 0.334278485142269 0.560450879234444 -0.006175282076219 + 29 0.603590589292641 -0.484161142956768 -0.430997409357347 + 29 0.525472576559380 -0.961363891166347 -0.475298298462105 + 29 -0.577929797210623 0.566423933368925 0.066688285383506 + 29 -0.070173376778610 -0.411305168814722 0.250767992035016 + 29 0.609891827698277 0.259038439473618 -0.263031204166702 + 29 0.318374980415561 -0.372380898760106 -0.194498958322808 + 29 -0.095895310508846 -0.543408866033691 0.465734505288681 + 29 -0.591871067835348 -0.539224246486151 0.512223100022593 + 29 0.114336147152279 -0.181447912342669 0.218025130492242 + 29 0.320448853521385 0.030082394931791 -0.357319657107723 + 29 -0.114635295697661 0.043157145582365 0.405908522339762 + 29 0.022287748552844 0.707252229861396 -0.488784001213579 + 29 -0.450283219568986 -0.749943059436364 0.652274537759617 + 29 0.520532996511535 0.546245925219626 -0.469173263821467 + 29 0.689777285882507 -0.039197338735439 -0.314074448896753 + 29 0.644489089170411 0.332797162353823 0.251868628527014 + 29 0.238741269683689 0.164743575022259 0.641625694448972 + 29 -0.563519930019434 0.230368418993381 -0.104180862490820 + 29 0.349557595606668 0.084803718157099 0.669149425910245 + 29 0.446565838174199 -0.271541495382888 -0.127665825723612 + 29 -0.576874733892212 0.552478209706511 -0.533169111699294 + 29 -0.636111742105814 -0.524738168629367 0.241259577017917 + 29 0.313918424017984 0.171860817272397 -0.176459742248902 + 29 -0.587083299933493 0.101931337317975 -0.460007465050619 + 29 -0.225781641757448 0.118130811814416 0.577562938014421 + 29 0.160143427936122 0.208954185383424 -0.496680487025368 + 29 -0.445936727133449 0.164585898679122 -0.111399305968136 + 29 0.105068694341223 0.205009178350290 -0.106843155260769 + 29 0.136392833504073 -0.333131790732219 -0.005085621525160 + 29 -0.666970574361684 -0.610997211714496 -0.171617807396506 + 29 -0.328104131799595 0.329748337691278 0.668307344637599 + 29 0.274453171813627 -0.688150393514674 0.352332587958546 + 29 0.442479544122422 -0.254230574557172 -0.001715749887996 + 29 -0.532021823100588 -0.321129502927628 -0.720057271690482 + 29 -0.385371282622514 0.188445990907663 -0.366651459551280 + 29 -0.766596783314393 0.203798004838999 0.663077912189177 + 29 0.331463322014246 0.080412048369888 0.146373046283432 + 29 0.657756185519665 0.592725755088027 0.082830420998075 + 29 -0.414392762737111 0.191964453631461 -0.688033041224625 + 29 0.493312437918143 -0.034389909017041 -0.458498489124905 + 29 0.278691784415544 -0.139959404036153 0.335839843044765 + 29 -0.027604234878073 0.545705568224041 0.075641184320325 + 29 -0.738799703483354 0.571592885611648 0.143718214188727 + 29 0.684418649988989 -0.431279293711083 -0.103872948231513 + 29 0.737849281355900 -0.579350979785366 -0.005615981088836 + 29 -0.237909930596133 0.296443345217682 0.243037212859318 + 29 0.242818834837050 0.774956487339861 0.636077315511637 + Velocity (bohr/fs) + 29 -0.001236187335428 -0.000672214261367 0.001942685664702 + 29 -0.001940561786068 0.003507911858742 -0.002659959978345 + 29 -0.003458110005464 -0.002686645738892 -0.000158286700169 + 29 0.002974811724075 -0.001885611724950 0.002910742443761 + 29 -0.004079529924852 0.000741919255586 -0.004305343079138 + 29 -0.002147032479410 -0.002589862245346 -0.001128090156977 + 29 0.002878420788656 -0.001982435752079 -0.003271159820723 + 29 0.001879343359539 0.000337039119303 -0.003630742073713 + 29 -0.001343351985120 -0.003470283726425 0.001381619988465 + 29 -0.004433393710218 -0.003961310541421 0.003930696517863 + 29 0.003225897316401 0.000381501970757 0.004785035428813 + 29 0.002046852530678 0.003254042881735 0.001599054880656 + 29 0.000595583395611 0.000677677356883 0.002878301326327 + 29 -0.001795792299262 -0.001428659781992 0.003586868125189 + 29 0.004574712491019 0.000528224398211 -0.002246850926251 + 29 -0.003488246388251 -0.003967150364923 0.000670614029388 + 29 -0.000953917506504 0.003775149700040 -0.001822749030457 + 29 -0.002042392164166 -0.002585418862672 -0.001302739728765 + 29 0.001947000482084 -0.000336984790566 0.004063049297045 + 29 -0.002005755619456 -0.001195239579943 0.002397000636658 + 29 -0.001419135997694 -0.001585560768398 0.002618161956890 + 29 0.004248289667574 0.000360853775124 -0.000763114478443 + 29 -0.004224491499638 -0.002228598177957 0.003291807607390 + 29 -0.000916480167052 0.003021730490393 -0.003751063270285 + 29 0.001627032203442 0.004062306923845 0.002144406276965 + 29 0.003096582183171 -0.002890768918702 -0.004892223269423 + 29 0.002894750203911 -0.002969339774751 -0.002937643274981 + 29 -0.003359547877768 0.001241300499478 0.003094249929446 + 29 0.001834934765931 0.000742009572996 0.000053909738794 + 29 0.003940159732720 0.002384487366277 -0.001709386475967 + 29 0.003558420243935 -0.002302011092593 -0.004220363478363 + 29 0.001588212791775 -0.003507317828437 0.000807109411038 + 29 -0.002789337296309 -0.004723598835909 0.003851956442679 + 29 0.000633168413617 -0.001961287055693 0.002729508863602 + 29 0.002053026273104 -0.000725381281147 -0.004452426567756 + 29 -0.000597826794324 0.000824439760770 0.002270119240078 + 29 0.002487732430855 0.003016957202641 -0.001744954551042 + 29 -0.002689342050643 -0.004028302049980 0.002716410773497 + 29 0.002170718975017 0.002403631181178 0.001680382305367 + 29 0.002350879647910 -0.001268764222988 0.004175587297847 + 29 0.003092777970040 0.002977083435758 0.004336996728650 + 29 0.001994193123271 -0.000210728911922 0.003959261879018 + 29 -0.002230903886304 0.000734983746428 0.002441018335476 + 29 0.000956451926878 0.002061997688193 0.003820400096600 + 29 0.002503837416884 -0.003189965767215 0.003266416990828 + 29 -0.001782012785724 0.002416480797375 -0.001602213395301 + 29 -0.003034118945525 -0.002783834584654 0.003619206081258 + 29 0.003916417742634 0.000577622864369 0.001518694798664 + 29 -0.002755198424016 0.000839884862505 -0.003831564486730 + 29 0.000126716034608 -0.001507676084568 0.002172992418929 + 29 -0.002379877484787 0.002156237525715 -0.003739260411688 + 29 -0.004169738869919 -0.000019596972426 -0.001363471369262 + 29 0.002331897156342 0.002208187800985 -0.001720612296806 + 29 -0.001290920106201 0.000584550292063 0.000387533607545 + 29 -0.004151004104742 -0.003450847127688 -0.001684830249586 + 29 0.001153941656086 0.003811911197296 0.002773409103184 + 29 0.003230617030732 -0.002357083601429 0.000461141201201 + 29 0.004106285842368 -0.000769393151693 0.002554035522904 + 29 -0.004459837811064 -0.002896530612288 -0.001630769569883 + 29 -0.002622176828401 0.002105115856651 -0.002755495671786 + 29 -0.003018924524427 0.003079247851294 0.003826079039334 + 29 0.001744825870601 -0.000693532170874 -0.002413422752976 + 29 0.002100069695084 0.003150835812584 0.001169249468629 + 29 -0.001005731595262 0.002940484987752 -0.003487981977887 + 29 0.003216303900240 -0.000472338937120 -0.002985538716386 + 29 0.000461823543196 0.001308934810375 0.003291201704866 + 29 -0.001085905989974 0.003139738375164 -0.001070951703264 + 29 -0.002553527672336 0.002787275103515 0.002633770797444 + 29 0.003477618352489 -0.002520503316537 -0.001183225714011 + 29 0.002721769065222 -0.003959803739513 -0.000435419211350 + 29 -0.000924796479960 0.002130265931439 0.002682960520885 + 29 0.000325171967576 0.002263732856798 0.002806084600675 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459071E+06 + 29 0.1661383726E+03 -0.1678618804E+04 0.1899880304E+02 + 29 0.1661806162E+03 -0.1678491960E+04 0.1900025184E+02 + 29 0.1661798523E+03 -0.1678439938E+04 0.1900020654E+02 + 29 0.1662019648E+03 -0.1678361281E+04 0.1900109274E+02 + 29 0.1662194306E+03 -0.1678361935E+04 0.1900089891E+02 + 29 0.1662108473E+03 -0.1678262441E+04 0.1900119140E+02 + 29 0.1661497607E+03 -0.1678623881E+04 0.1900057481E+02 + 29 0.1661514885E+03 -0.1678687935E+04 0.1899762549E+02 + 29 0.1661734454E+03 -0.1678463688E+04 0.1899909070E+02 + 29 0.1661435313E+03 -0.1678874967E+04 0.1899700635E+02 + 29 0.1662257319E+03 -0.1678248046E+04 0.1900211514E+02 + 29 0.1661631899E+03 -0.1678546507E+04 0.1899983137E+02 + 29 0.1661912555E+03 -0.1678326166E+04 0.1900072039E+02 + 29 0.1661794186E+03 -0.1678294492E+04 0.1900096321E+02 + 29 0.1661724685E+03 -0.1678464662E+04 0.1899942647E+02 + 29 0.1662401033E+03 -0.1678285177E+04 0.1900213580E+02 + 29 0.1661997193E+03 -0.1678389218E+04 0.1900052098E+02 + 29 0.1661264544E+03 -0.1678620578E+04 0.1900047582E+02 + 29 0.1661445166E+03 -0.1678640228E+04 0.1899817748E+02 + 29 0.1662056375E+03 -0.1678302969E+04 0.1899964058E+02 + 29 0.1661819544E+03 -0.1678344625E+04 0.1899978460E+02 + 29 0.1661790231E+03 -0.1678593634E+04 0.1899796982E+02 + 29 0.1661298362E+03 -0.1678824144E+04 0.1899818865E+02 + 29 0.1661539754E+03 -0.1678400666E+04 0.1900077088E+02 + 29 0.1661366653E+03 -0.1678817932E+04 0.1899628197E+02 + 29 0.1662077223E+03 -0.1678341449E+04 0.1900152914E+02 + 29 0.1662428818E+03 -0.1678224380E+04 0.1900219488E+02 + 29 0.1661652314E+03 -0.1678628612E+04 0.1899813289E+02 + 29 0.1661822897E+03 -0.1678196939E+04 0.1900201086E+02 + 29 0.1661279771E+03 -0.1678691766E+04 0.1899792914E+02 + 29 0.1662025762E+03 -0.1678339422E+04 0.1900081539E+02 + 29 0.1661380238E+03 -0.1678644267E+04 0.1899880792E+02 + 29 0.1661746475E+03 -0.1678545310E+04 0.1900113393E+02 + 29 0.1661615126E+03 -0.1678361392E+04 0.1900180273E+02 + 29 0.1661692717E+03 -0.1678416295E+04 0.1899958945E+02 + 29 0.1661889216E+03 -0.1678351714E+04 0.1899905920E+02 + 29 0.1662183462E+03 -0.1678434694E+04 0.1899912744E+02 + 29 0.1662763182E+03 -0.1678224023E+04 0.1900228542E+02 + 29 0.1662003670E+03 -0.1678313868E+04 0.1900009943E+02 + 29 0.1661620655E+03 -0.1678389935E+04 0.1900057834E+02 + 29 0.1661620569E+03 -0.1678563933E+04 0.1900141736E+02 + 29 0.1662098370E+03 -0.1678307712E+04 0.1900043471E+02 + 29 0.1661761202E+03 -0.1678450672E+04 0.1899879576E+02 + 29 0.1662123703E+03 -0.1678270112E+04 0.1900159005E+02 + 29 0.1661725448E+03 -0.1678491160E+04 0.1899930796E+02 + 29 0.1662050010E+03 -0.1678347067E+04 0.1900089713E+02 + 29 0.1661656578E+03 -0.1678513352E+04 0.1900036556E+02 + 29 0.1661474289E+03 -0.1678593731E+04 0.1899856395E+02 + 29 0.1662456991E+03 -0.1678108065E+04 0.1900149435E+02 + 29 0.1661789239E+03 -0.1678430244E+04 0.1899916679E+02 + 29 0.1661937148E+03 -0.1678436189E+04 0.1899836904E+02 + 29 0.1662084548E+03 -0.1678218151E+04 0.1900159518E+02 + 29 0.1661611436E+03 -0.1678347732E+04 0.1899996077E+02 + 29 0.1661132846E+03 -0.1678603318E+04 0.1899809591E+02 + 29 0.1661522200E+03 -0.1678538231E+04 0.1900029838E+02 + 29 0.1661914040E+03 -0.1678316604E+04 0.1900131776E+02 + 29 0.1662200992E+03 -0.1678193302E+04 0.1900134338E+02 + 29 0.1661454902E+03 -0.1678497905E+04 0.1899935088E+02 + 29 0.1661566049E+03 -0.1678717678E+04 0.1899909502E+02 + 29 0.1661305876E+03 -0.1678543699E+04 0.1900047750E+02 + 29 0.1661959784E+03 -0.1678470301E+04 0.1900005699E+02 + 29 0.1661551695E+03 -0.1678449576E+04 0.1899869009E+02 + 29 0.1661910456E+03 -0.1678365080E+04 0.1900167278E+02 + 29 0.1661982492E+03 -0.1678480619E+04 0.1899913543E+02 + 29 0.1661558133E+03 -0.1678538842E+04 0.1899954912E+02 + 29 0.1661994560E+03 -0.1678302461E+04 0.1899981444E+02 + 29 0.1661786734E+03 -0.1678230621E+04 0.1900222588E+02 + 29 0.1661840650E+03 -0.1678460626E+04 0.1899946148E+02 + 29 0.1661364060E+03 -0.1678770755E+04 0.1899783065E+02 + 29 0.1662069722E+03 -0.1678289653E+04 0.1900217547E+02 + 29 0.1661969740E+03 -0.1678416017E+04 0.1899883729E+02 + 29 0.1661821030E+03 -0.1678490222E+04 0.1899972859E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1900000000E+02, Etot,Ep,Ek (eV) = -0.3576795947E+06 -0.3576808778E+06 0.1283114233E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1900000000E+02 0.13787E+03 0.50000E+03 0.48046E+03 0.10000E+03 0.91288E+04 + TOTAL MOMENTUM + 0.52074E+00 -0.49161E+00 0.21973E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9160059516E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731300E+03 -0.727024E+00 -0.134791E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.727016E+00 0.731284E+03 -0.254339E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.134805E+00 -0.254318E+00 0.731655E+03 + Pressure Internal(Hartree/bohr^3) + -0.4659034949E-02 0.4631770166E-05 0.8587816750E-06 + 0.4631770166E-05 -0.4658929879E-02 0.1620299460E-05 + 0.8587816750E-06 0.1620299460E-05 -0.4661296230E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997706287403151 0.998754644828403 0.006248436048243 1 1 1 + 29 0.164397493264628 0.172902502323367 0.993807858134322 1 1 1 + 29 0.160574089420682 0.996357668540317 0.250737849165592 1 1 1 + 29 0.004927967877955 0.162481214053875 0.257403946098999 1 1 1 + 29 0.994462433419262 0.001854059932189 0.489115970517517 1 1 1 + 29 0.162551836111028 0.162791810782246 0.496390632732113 1 1 1 + 29 0.171589201410148 0.997120471697349 0.741748818557089 1 1 1 + 29 0.003348491495530 0.168143953710073 0.741143091908715 1 1 1 + 29 0.997654871957145 0.328684481825528 0.001840180672391 1 1 1 + 29 0.159793611791901 0.493943197627051 0.009202828501677 1 1 1 + 29 0.173023893791672 0.333831765737025 0.259976868729683 1 1 1 + 29 0.003447163963356 0.505240314308174 0.253161112194797 1 1 1 + 29 0.001144972235093 0.334727916552184 0.508523026684867 1 1 1 + 29 0.163671261073022 0.497060537124272 0.506999346504718 1 1 1 + 29 0.173032874644781 0.334367191690095 0.744753475434518 1 1 1 + 29 0.994160686876931 0.493268416393524 0.750342949693173 1 1 1 + 29 0.998848168622025 0.672727663527418 0.995136853306330 1 1 1 + 29 0.163027188088975 0.828782102154479 0.996534746633702 1 1 1 + 29 0.169525681688365 0.665759731438564 0.258928576467818 1 1 1 + 29 0.996291314491761 0.832065423686020 0.255158011709984 1 1 1 + 29 0.997295796204166 0.664444861040546 0.505264695462807 1 1 1 + 29 0.173424342746189 0.834597352544051 0.497226548217582 1 1 1 + 29 0.159655378647151 0.663966520553275 0.757597964526119 1 1 1 + 29 0.998257549155368 0.837063820813843 0.741810841463114 1 1 1 + 29 0.336260417764112 0.006646015540667 0.004159284967212 1 1 1 + 29 0.505489253217628 0.161774628863903 0.988860549965628 1 1 1 + 29 0.505042783852001 0.993836501893075 0.242597345174024 1 1 1 + 29 0.327524690651491 0.169650787717347 0.256312034560617 1 1 1 + 29 0.335536461077426 0.999966110226223 0.501036423524591 1 1 1 + 29 0.506587164209149 0.170388199944318 0.495774349615651 1 1 1 + 29 0.505383282520935 0.996153438089108 0.741093857310551 1 1 1 + 29 0.335140993335491 0.160783317708132 0.753320424779416 1 1 1 + 29 0.328276169147413 0.325916616054962 0.009369825196996 1 1 1 + 29 0.501082573334242 0.497062450282507 0.006080128999297 1 1 1 + 29 0.503430291827478 0.332463220416261 0.240109544825986 1 1 1 + 29 0.332278898707735 0.501177439559450 0.255848385096540 1 1 1 + 29 0.336627889799566 0.338968288435585 0.494830526656462 1 1 1 + 29 0.495420583396144 0.492992777293854 0.507659820846264 1 1 1 + 29 0.504105307582092 0.337755051707406 0.751590400310590 1 1 1 + 29 0.338044363242045 0.498243994653965 0.756962471714625 1 1 1 + 29 0.338925780624036 0.671366286398316 0.009387657846893 1 1 1 + 29 0.503160260496438 0.833429082124407 0.009990514285179 1 1 1 + 29 0.495728536272336 0.668177804633323 0.254411552161322 1 1 1 + 29 0.335442040674419 0.836196975350760 0.259819600747464 1 1 1 + 29 0.337658850476630 0.661904534938909 0.505886440416103 1 1 1 + 29 0.496260705279273 0.837832982162038 0.494905761106384 1 1 1 + 29 0.494485481074352 0.661739822748542 0.758017811864396 1 1 1 + 29 0.339179892849449 0.834527639763709 0.752313037353520 1 1 1 + 29 0.661710817285520 0.001331590747744 0.990898846300140 1 1 1 + 29 0.832937871451133 0.165002328520624 0.006330731906972 1 1 1 + 29 0.830648846230866 0.003315165190217 0.240967308687379 1 1 1 + 29 0.660219007862948 0.167010987873615 0.246888924365626 1 1 1 + 29 0.669910023552944 0.003370421690020 0.496245869405315 1 1 1 + 29 0.832011639055784 0.166622232126157 0.500734699101660 1 1 1 + 29 0.826335489307861 0.994032434316950 0.746072016674930 1 1 1 + 29 0.667389714732428 0.172390280393622 0.757719965729975 1 1 1 + 29 0.671495256495773 0.328629514585981 0.002198014239988 1 1 1 + 29 0.839735931117057 0.498390577966028 0.005055055693640 1 1 1 + 29 0.826217615713560 0.328800686152800 0.244220492900652 1 1 1 + 29 0.662370063427596 0.503184950337212 0.243320517641108 1 1 1 + 29 0.660928872698234 0.337820605942901 0.509830353254163 1 1 1 + 29 0.836387767771666 0.499278070419906 0.495839287929654 1 1 1 + 29 0.837595277041834 0.338809325518385 0.752566238929166 1 1 1 + 29 0.664348779814565 0.504316082061949 0.740689150161677 1 1 1 + 29 0.672024700781657 0.665946142381500 0.992493885311357 1 1 1 + 29 0.834589378573678 0.834701339950333 0.007571775370764 1 1 1 + 29 0.831859647977936 0.672017648525534 0.248190306021833 1 1 1 + 29 0.661632486595846 0.838293384473510 0.255664903258429 1 1 1 + 29 0.672906885959134 0.662329440260520 0.497228923934998 1 1 1 + 29 0.838613125541890 0.826785637280294 0.499182454935115 1 1 1 + 29 0.831585736642010 0.670150106378033 0.756055692482025 1 1 1 + 29 0.667699927192334 0.838116142074677 0.757801545747860 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002293712596849 -0.001245355171597 0.006248436048243 1 1 1 + 29 0.164397493264629 0.172902502323367 -0.006192141865678 1 1 1 + 29 0.160574089420682 -0.003642331459684 0.250737849165591 1 1 1 + 29 0.004927967877955 0.162481214053875 0.257403946098999 1 1 1 + 29 -0.005537566580738 0.001854059932189 0.489115970517516 1 1 1 + 29 0.162551836111028 0.162791810782246 0.496390632732113 1 1 1 + 29 0.171589201410148 -0.002879528302652 0.741748818557090 1 1 1 + 29 0.003348491495530 0.168143953710073 0.741143091908715 1 1 1 + 29 -0.002345128042855 0.328684481825528 0.001840180672391 1 1 1 + 29 0.159793611791901 0.493943197627050 0.009202828501677 1 1 1 + 29 0.173023893791672 0.333831765737025 0.259976868729683 1 1 1 + 29 0.003447163963356 0.505240314308174 0.253161112194797 1 1 1 + 29 0.001144972235093 0.334727916552184 0.508523026684866 1 1 1 + 29 0.163671261073022 0.497060537124272 0.506999346504717 1 1 1 + 29 0.173032874644782 0.334367191690095 0.744753475434518 1 1 1 + 29 -0.005839313123068 0.493268416393523 0.750342949693174 1 1 1 + 29 -0.001151831377975 0.672727663527417 -0.004863146693669 1 1 1 + 29 0.163027188088975 0.828782102154479 -0.003465253366298 1 1 1 + 29 0.169525681688365 0.665759731438565 0.258928576467819 1 1 1 + 29 -0.003708685508239 0.832065423686020 0.255158011709984 1 1 1 + 29 -0.002704203795834 0.664444861040546 0.505264695462807 1 1 1 + 29 0.173424342746190 0.834597352544051 0.497226548217582 1 1 1 + 29 0.159655378647151 0.663966520553275 0.757597964526119 1 1 1 + 29 -0.001742450844632 0.837063820813843 0.741810841463114 1 1 1 + 29 0.336260417764112 0.006646015540667 0.004159284967212 1 1 1 + 29 0.505489253217629 0.161774628863903 -0.011139450034372 1 1 1 + 29 0.505042783852001 -0.006163498106924 0.242597345174024 1 1 1 + 29 0.327524690651492 0.169650787717348 0.256312034560617 1 1 1 + 29 0.335536461077426 -0.000033889773777 0.501036423524591 1 1 1 + 29 0.506587164209149 0.170388199944318 0.495774349615651 1 1 1 + 29 0.505383282520935 -0.003846561910893 0.741093857310551 1 1 1 + 29 0.335140993335491 0.160783317708132 0.753320424779416 1 1 1 + 29 0.328276169147413 0.325916616054963 0.009369825196996 1 1 1 + 29 0.501082573334241 0.497062450282506 0.006080128999297 1 1 1 + 29 0.503430291827478 0.332463220416261 0.240109544825986 1 1 1 + 29 0.332278898707734 0.501177439559450 0.255848385096540 1 1 1 + 29 0.336627889799566 0.338968288435585 0.494830526656462 1 1 1 + 29 0.495420583396144 0.492992777293854 0.507659820846264 1 1 1 + 29 0.504105307582092 0.337755051707406 0.751590400310591 1 1 1 + 29 0.338044363242045 0.498243994653965 0.756962471714625 1 1 1 + 29 0.338925780624036 0.671366286398316 0.009387657846893 1 1 1 + 29 0.503160260496438 0.833429082124407 0.009990514285179 1 1 1 + 29 0.495728536272337 0.668177804633323 0.254411552161322 1 1 1 + 29 0.335442040674419 0.836196975350760 0.259819600747464 1 1 1 + 29 0.337658850476630 0.661904534938909 0.505886440416103 1 1 1 + 29 0.496260705279273 0.837832982162037 0.494905761106384 1 1 1 + 29 0.494485481074352 0.661739822748542 0.758017811864396 1 1 1 + 29 0.339179892849449 0.834527639763709 0.752313037353521 1 1 1 + 29 0.661710817285521 0.001331590747743 -0.009101153699860 1 1 1 + 29 0.832937871451133 0.165002328520624 0.006330731906972 1 1 1 + 29 0.830648846230865 0.003315165190216 0.240967308687378 1 1 1 + 29 0.660219007862948 0.167010987873615 0.246888924365626 1 1 1 + 29 0.669910023552944 0.003370421690020 0.496245869405315 1 1 1 + 29 0.832011639055785 0.166622232126157 0.500734699101660 1 1 1 + 29 0.826335489307861 -0.005967565683050 0.746072016674930 1 1 1 + 29 0.667389714732427 0.172390280393622 0.757719965729975 1 1 1 + 29 0.671495256495773 0.328629514585982 0.002198014239988 1 1 1 + 29 0.839735931117058 0.498390577966028 0.005055055693640 1 1 1 + 29 0.826217615713560 0.328800686152801 0.244220492900652 1 1 1 + 29 0.662370063427596 0.503184950337211 0.243320517641107 1 1 1 + 29 0.660928872698234 0.337820605942902 0.509830353254163 1 1 1 + 29 0.836387767771666 0.499278070419905 0.495839287929654 1 1 1 + 29 0.837595277041834 0.338809325518384 0.752566238929166 1 1 1 + 29 0.664348779814565 0.504316082061949 0.740689150161678 1 1 1 + 29 0.672024700781658 0.665946142381500 -0.007506114688643 1 1 1 + 29 0.834589378573678 0.834701339950333 0.007571775370764 1 1 1 + 29 0.831859647977936 0.672017648525535 0.248190306021833 1 1 1 + 29 0.661632486595846 0.838293384473510 0.255664903258429 1 1 1 + 29 0.672906885959133 0.662329440260520 0.497228923934998 1 1 1 + 29 0.838613125541890 0.826785637280294 0.499182454935115 1 1 1 + 29 0.831585736642010 0.670150106378033 0.756055692482024 1 1 1 + 29 0.667699927192334 0.838116142074677 0.757801545747860 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.288097936819561 -0.146028285842263 0.673540094187174 + 29 0.097599924573072 0.721387414029715 -0.285281074144119 + 29 -0.694104225658885 -0.055734418383189 0.282006948526698 + 29 0.469115899202966 -0.739092993620267 0.519605945715250 + 29 -0.087254111097048 0.376512838535919 -0.716407773219748 + 29 -0.557786874763478 -0.202323926093323 -0.410281324735146 + 29 0.489571766302296 -0.128100315178170 -0.539101728356746 + 29 0.372641175970538 0.423307101746762 -0.507827419974527 + 29 -0.229407901897086 -0.068661534190172 -0.231083507944889 + 29 -0.466692907933806 -0.367005063706484 0.436272667871122 + 29 0.925487249216342 -0.004636487753704 0.189319281792006 + 29 0.323238156720821 0.404836251484059 0.003858623449416 + 29 0.143052651225238 0.226354194581411 0.811334874801782 + 29 -0.292702517264960 -0.471951151968739 0.014855088862347 + 29 0.189718112997704 0.162914863238110 -0.257259599316727 + 29 -0.584160482223478 -0.694559638970577 -0.271365310749304 + 29 0.055438779743558 0.498662595137869 -0.378766453567988 + 29 -0.405256237783674 -0.508219338761147 -0.255936741582426 + 29 0.137926190256992 -0.198074226024141 0.289185689515245 + 29 -0.480757041816533 0.115005506045269 0.154434683723999 + 29 -0.363575223022441 -0.061340530956887 0.044436051397705 + 29 0.524410883783604 0.334824632870116 -0.375767674952291 + 29 -0.636671699414392 0.094603099402131 0.346596605644506 + 29 -0.247151472423488 -0.067803870765693 -0.274642292729144 + 29 0.342720791540655 0.574523116764391 -0.004179497486489 + 29 0.618272959129336 -0.499084035002391 -0.442739819131213 + 29 0.538040425351195 -0.984196421842219 -0.489358136732051 + 29 -0.590050346362274 0.578263219616308 0.068881377519290 + 29 -0.069492224462962 -0.417879419653015 0.254372549742618 + 29 0.625881046370591 0.265549417376493 -0.273191126704402 + 29 0.328264322276666 -0.385974032379154 -0.203275738346432 + 29 -0.093722664420138 -0.556207783949119 0.473885887400219 + 29 -0.606040507284401 -0.556214514938639 0.526408818256996 + 29 0.117876771134073 -0.192012626042515 0.226528180017294 + 29 0.330677319993282 0.030043284972031 -0.372519914470418 + 29 -0.117116356313468 0.044915197948608 0.418062463816897 + 29 0.024670749333606 0.724855543251299 -0.499850193575429 + 29 -0.462638960000619 -0.772041320399947 0.666377679191552 + 29 0.530122610825692 0.560842102977401 -0.478328781417481 + 29 0.706782053478002 -0.039919795739891 -0.315501018801093 + 29 0.660410034171153 0.341329060035090 0.260166738975054 + 29 0.244277298340176 0.169201356209150 0.661186413076166 + 29 -0.576701204855158 0.235048271443674 -0.104722371788007 + 29 0.354908278941791 0.089958911982118 0.687343654979324 + 29 0.458012871359560 -0.283041889986086 -0.127903797684431 + 29 -0.587374440323920 0.564875351729507 -0.543152718199197 + 29 -0.651152710604882 -0.536396009665665 0.246030518314332 + 29 0.323587710777063 0.173195361061594 -0.178917983926209 + 29 -0.604632523927325 0.105819371975234 -0.474353941735750 + 29 -0.229204187131993 0.117877807036224 0.591506919447689 + 29 0.157921183862586 0.212456750465193 -0.512729105823794 + 29 -0.462068172007373 0.169097029875368 -0.111675855715089 + 29 0.112929180778227 0.211530161190777 -0.110453554946508 + 29 0.136351461900000 -0.339928523875674 -0.005051218638797 + 29 -0.684727877833860 -0.626942817693775 -0.175675343606016 + 29 -0.335641101624559 0.342258356489453 0.689785884341547 + 29 0.285662745386434 -0.706249913047113 0.358139524678987 + 29 0.454318753240048 -0.260621717606277 -0.005163465334694 + 29 -0.544393186211033 -0.331514033907796 -0.737357934988645 + 29 -0.398828688338832 0.195272852425485 -0.377813646169974 + 29 -0.788043559297027 0.212550676970701 0.681871777563750 + 29 0.340628124819968 0.082314634953926 0.146123768617017 + 29 0.676333338731035 0.612503436045022 0.086605110871827 + 29 -0.422728356402529 0.196205545872961 -0.704533411505024 + 29 0.507679760549194 -0.034425898016147 -0.469683947071222 + 29 0.286101213620889 -0.141559248228803 0.349947833753315 + 29 -0.029401356393003 0.562860344880720 0.076467205274002 + 29 -0.759970314705524 0.589176892123566 0.147993614016422 + 29 0.696755016830993 -0.442026925301845 -0.103797637460525 + 29 0.758296680374148 -0.593410037630865 -0.008826909545160 + 29 -0.246389526485131 0.304295381700341 0.253573680027190 + 29 0.246277924724310 0.796188616289143 0.649839809827956 + Velocity (bohr/fs) + 29 -0.001154739046355 -0.000630712033862 0.001751593284409 + 29 -0.001969136662984 0.003304378421024 -0.002579750564089 + 29 -0.003262405982226 -0.002671572734931 -0.000238810408948 + 29 0.002842994609698 -0.001676121030118 0.002764672060033 + 29 -0.004055939869784 0.000635112886165 -0.004103723030951 + 29 -0.001989285566050 -0.002532860073755 -0.001012335668452 + 29 0.002739925549970 -0.001946662783151 -0.003119292501461 + 29 0.001774078789298 0.000216641624884 -0.003487806537790 + 29 -0.001278004206931 -0.003452100395883 0.001447803707240 + 29 -0.004302464263901 -0.003858198850805 0.003808004962344 + 29 0.002964172947946 0.000382890254295 0.004732805828045 + 29 0.001955555732233 0.003139673211989 0.001598194558336 + 29 0.000554812341356 0.000613849080133 0.002648548546631 + 29 -0.001713841291483 -0.001295474197670 0.003584293620259 + 29 0.004522694851990 0.000482624925147 -0.002174802589327 + 29 -0.003324195844439 -0.003771724697850 0.000747970836865 + 29 -0.000969521220720 0.003634828193481 -0.001715978850044 + 29 -0.001927669367461 -0.002442000452989 -0.001230243049730 + 29 0.001908413167390 -0.000280804345104 0.003982301689550 + 29 -0.001870142621930 -0.001228520045901 0.002354320097275 + 29 -0.001316292905775 -0.001568626004342 0.002606231614374 + 29 0.004100585241515 0.000265768910895 -0.000657018887372 + 29 -0.004044991473019 -0.002256016854628 0.003194710095317 + 29 -0.000846873778017 0.003042381165503 -0.003674789186154 + 29 0.001530262364416 0.003900374602170 0.002146374208646 + 29 0.002921965795308 -0.002750343164750 -0.004767959777689 + 29 0.002742808533689 -0.002690858903603 -0.002799895171195 + 29 -0.003192721805440 0.001077340153466 0.003075494249870 + 29 0.001855386595484 0.000861147676132 -0.000018555603540 + 29 0.003763737339646 0.002309755822810 -0.001632833805072 + 29 0.003466440774817 -0.002193720148239 -0.004164239910424 + 29 0.001615776295704 -0.003350333766926 0.000672474363352 + 29 -0.002618088440221 -0.004567487731954 0.003703799960130 + 29 0.000599992935525 -0.001908144061647 0.002666338248851 + 29 0.001960064498551 -0.000734171224203 -0.004348710582862 + 29 -0.000564709551072 0.000811988556689 0.002152406545294 + 29 0.002481554271298 0.002812157108913 -0.001603497913490 + 29 -0.002558960930165 -0.003810833907698 0.002527821674321 + 29 0.002020459262490 0.002245326932868 0.001816707593349 + 29 0.002151030250219 -0.001257697829367 0.004266857659983 + 29 0.002906246798756 0.002881029418915 0.004264505290423 + 29 0.001925338164561 -0.000258690653200 0.003773225005584 + 29 -0.002067806863792 0.000668371133071 0.002471540661885 + 29 0.000855590387001 0.002037386478503 0.003626629860710 + 29 0.002374611699918 -0.003111111605652 0.003303820615617 + 29 -0.001615367279095 0.002256706541974 -0.001448143253778 + 29 -0.002850104802182 -0.002632209285086 0.003550103674432 + 29 0.003825829204435 0.000528244166573 0.001570025845985 + 29 -0.002584830856014 0.000810265703339 -0.003698364130932 + 29 0.000192025807390 -0.001541877598012 0.002005743164362 + 29 -0.002426048514908 0.002096258458169 -0.003595271399770 + 29 -0.004040396188650 -0.000067478140229 -0.001331771203809 + 29 0.002301143256689 0.002148919391596 -0.001689821535596 + 29 -0.001330343703616 0.000681252305993 0.000389075187186 + 29 -0.003957996146824 -0.003274003755917 -0.001635379578054 + 29 0.001249435187634 0.003716349024400 0.002579173833045 + 29 0.003150978204170 -0.002157545376472 0.000359306502944 + 29 0.003978536812920 -0.000695695265857 0.002555596897933 + 29 -0.004306396917244 -0.002803540812374 -0.001422026647369 + 29 -0.002510249641077 0.002050533346973 -0.002649299615586 + 29 -0.002796543924166 0.003020202679743 0.003633966323999 + 29 0.001648786695249 -0.000717036123527 -0.002455932864229 + 29 0.001909127052504 0.002978618319480 0.001145201830451 + 29 -0.000885847788932 0.002885451683264 -0.003288961188163 + 29 0.003073405012959 -0.000462571477349 -0.002853034665427 + 29 0.000380891009056 0.001349621401896 0.003193545143152 + 29 -0.001077971035410 0.002981387614585 -0.001093017018600 + 29 -0.002339058677673 0.002621354881459 0.002592508319081 + 29 0.003280229866892 -0.002395768318148 -0.001153695260792 + 29 0.002507714403464 -0.003792426692727 -0.000433444864478 + 29 -0.000855517255685 0.002044551107306 0.002612310226765 + 29 0.000255069584882 0.002038814330631 0.002622212491674 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459033E+06 + 29 0.1661390701E+03 -0.1678652233E+04 0.1899905920E+02 + 29 0.1661818279E+03 -0.1678483799E+04 0.1900016914E+02 + 29 0.1661807939E+03 -0.1678440944E+04 0.1900023940E+02 + 29 0.1662039095E+03 -0.1678352265E+04 0.1900104937E+02 + 29 0.1662208235E+03 -0.1678322156E+04 0.1900061519E+02 + 29 0.1662133715E+03 -0.1678267053E+04 0.1900133689E+02 + 29 0.1661499008E+03 -0.1678614093E+04 0.1900053753E+02 + 29 0.1661523063E+03 -0.1678699657E+04 0.1899763952E+02 + 29 0.1661752840E+03 -0.1678500154E+04 0.1899933707E+02 + 29 0.1661428207E+03 -0.1678819874E+04 0.1899633306E+02 + 29 0.1662277300E+03 -0.1678215356E+04 0.1900186408E+02 + 29 0.1661646897E+03 -0.1678562309E+04 0.1899997783E+02 + 29 0.1661929057E+03 -0.1678328020E+04 0.1900081093E+02 + 29 0.1661808494E+03 -0.1678311413E+04 0.1900117100E+02 + 29 0.1661732107E+03 -0.1678470437E+04 0.1899941722E+02 + 29 0.1662427534E+03 -0.1678252983E+04 0.1900195524E+02 + 29 0.1662019769E+03 -0.1678395768E+04 0.1900061645E+02 + 29 0.1661267151E+03 -0.1678642663E+04 0.1900069554E+02 + 29 0.1661448484E+03 -0.1678660443E+04 0.1899829353E+02 + 29 0.1662077041E+03 -0.1678320803E+04 0.1899985533E+02 + 29 0.1661837035E+03 -0.1678374857E+04 0.1900009104E+02 + 29 0.1661805933E+03 -0.1678603866E+04 0.1899800229E+02 + 29 0.1661298444E+03 -0.1678804964E+04 0.1899792099E+02 + 29 0.1661544055E+03 -0.1678420678E+04 0.1900096483E+02 + 29 0.1661370416E+03 -0.1678829142E+04 0.1899615878E+02 + 29 0.1662091369E+03 -0.1678289078E+04 0.1900108935E+02 + 29 0.1662457507E+03 -0.1678178478E+04 0.1900185533E+02 + 29 0.1661668000E+03 -0.1678630672E+04 0.1899801816E+02 + 29 0.1661846139E+03 -0.1678244885E+04 0.1900252513E+02 + 29 0.1661276315E+03 -0.1678686600E+04 0.1899775090E+02 + 29 0.1662037242E+03 -0.1678313588E+04 0.1900059737E+02 + 29 0.1661385426E+03 -0.1678665708E+04 0.1899891125E+02 + 29 0.1661743881E+03 -0.1678470263E+04 0.1900048495E+02 + 29 0.1661631907E+03 -0.1678389443E+04 0.1900211329E+02 + 29 0.1661702117E+03 -0.1678419946E+04 0.1899954080E+02 + 29 0.1661909183E+03 -0.1678391105E+04 0.1899936944E+02 + 29 0.1662212516E+03 -0.1678429024E+04 0.1899899110E+02 + 29 0.1662798445E+03 -0.1678173795E+04 0.1900191087E+02 + 29 0.1662026549E+03 -0.1678329960E+04 0.1900016763E+02 + 29 0.1661635792E+03 -0.1678413216E+04 0.1900072258E+02 + 29 0.1661620797E+03 -0.1678521006E+04 0.1900108166E+02 + 29 0.1662119323E+03 -0.1678312481E+04 0.1900044835E+02 + 29 0.1661777226E+03 -0.1678476562E+04 0.1899897793E+02 + 29 0.1662147652E+03 -0.1678269782E+04 0.1900163974E+02 + 29 0.1661731524E+03 -0.1678490841E+04 0.1899927802E+02 + 29 0.1662074790E+03 -0.1678347902E+04 0.1900091057E+02 + 29 0.1661661081E+03 -0.1678472938E+04 0.1900003769E+02 + 29 0.1661477715E+03 -0.1678624550E+04 0.1899873170E+02 + 29 0.1662488217E+03 -0.1678087834E+04 0.1900138775E+02 + 29 0.1661812733E+03 -0.1678467751E+04 0.1899946515E+02 + 29 0.1661953455E+03 -0.1678438520E+04 0.1899835831E+02 + 29 0.1662109108E+03 -0.1678229139E+04 0.1900173325E+02 + 29 0.1661626739E+03 -0.1678378258E+04 0.1900019685E+02 + 29 0.1661138976E+03 -0.1678679931E+04 0.1899866922E+02 + 29 0.1661522664E+03 -0.1678498024E+04 0.1899997142E+02 + 29 0.1661929527E+03 -0.1678308578E+04 0.1900128302E+02 + 29 0.1662229845E+03 -0.1678191524E+04 0.1900137621E+02 + 29 0.1661453770E+03 -0.1678502646E+04 0.1899937676E+02 + 29 0.1661570622E+03 -0.1678688725E+04 0.1899877986E+02 + 29 0.1661306207E+03 -0.1678553997E+04 0.1900058781E+02 + 29 0.1661968738E+03 -0.1678414242E+04 0.1899958579E+02 + 29 0.1661562240E+03 -0.1678498656E+04 0.1899905961E+02 + 29 0.1661926837E+03 -0.1678359610E+04 0.1900171363E+02 + 29 0.1662000922E+03 -0.1678480671E+04 0.1899906927E+02 + 29 0.1661564950E+03 -0.1678534678E+04 0.1899954427E+02 + 29 0.1662014929E+03 -0.1678326725E+04 0.1900007062E+02 + 29 0.1661802868E+03 -0.1678246077E+04 0.1900252244E+02 + 29 0.1661856778E+03 -0.1678454627E+04 0.1899937851E+02 + 29 0.1661368656E+03 -0.1678767017E+04 0.1899770223E+02 + 29 0.1662089571E+03 -0.1678266201E+04 0.1900210290E+02 + 29 0.1661989317E+03 -0.1678440909E+04 0.1899904076E+02 + 29 0.1661843926E+03 -0.1678494703E+04 0.1899972640E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2000000000E+02, Etot,Ep,Ek (eV) = -0.3576795741E+06 -0.3576807840E+06 0.1209887373E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2000000000E+02 0.13000E+03 0.50000E+03 0.46294E+03 0.10000E+03 0.92588E+04 + TOTAL MOMENTUM + 0.52551E+00 -0.49626E+00 0.22186E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1828940563E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731080E+03 -0.762855E+00 -0.126255E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.762834E+00 0.731049E+03 -0.255014E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.126254E+00 -0.255000E+00 0.731444E+03 + Pressure Internal(Hartree/bohr^3) + -0.4657632845E-02 0.4860004285E-05 0.8043544027E-06 + 0.4860004285E-05 -0.4657433928E-02 0.1624622364E-05 + 0.8043544027E-06 0.1624622364E-05 -0.4659954248E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997651795485377 0.998724802476397 0.006369942704511 1 1 1 + 29 0.164300454874696 0.173059155291900 0.993621494964696 1 1 1 + 29 0.160419299643067 0.996227329160562 0.250717364436943 1 1 1 + 29 0.005063806725579 0.162404360815667 0.257601426252047 1 1 1 + 29 0.994264572656633 0.001882506973056 0.488822267017215 1 1 1 + 29 0.162458391706480 0.162669283458880 0.496320628008201 1 1 1 + 29 0.171719853800391 0.997026110254313 0.741525513642418 1 1 1 + 29 0.003432698948018 0.168151596567696 0.740892410260235 1 1 1 + 29 0.997593938134317 0.328516038991111 0.001948871651230 1 1 1 + 29 0.159586339351200 0.493756967924338 0.009477762749094 1 1 1 + 29 0.173162473105896 0.333850534219691 0.260322271928014 1 1 1 + 29 0.003540596916279 0.505391119813180 0.253278379139399 1 1 1 + 29 0.001171121359130 0.334756372415227 0.508708925412655 1 1 1 + 29 0.163589442616962 0.497000443364480 0.507262277742465 1 1 1 + 29 0.173252859233955 0.334389669645906 0.744596541696505 1 1 1 + 29 0.994002105214927 0.493088707154838 0.750400695220908 1 1 1 + 29 0.998800339338772 0.672902042925748 0.995014870866389 1 1 1 + 29 0.162935692861998 0.828666158533178 0.996447129646783 1 1 1 + 29 0.169618102786989 0.665747374927678 0.259217845882878 1 1 1 + 29 0.996203161848586 0.832004504475654 0.255329199856123 1 1 1 + 29 0.997233926369717 0.664368531656161 0.505455526929762 1 1 1 + 29 0.173621333239341 0.834608017689984 0.497182261946047 1 1 1 + 29 0.159461893035134 0.663855465112202 0.757828822968385 1 1 1 + 29 0.998217835960147 0.837213168375770 0.741543991001633 1 1 1 + 29 0.336332903563235 0.006832858875781 0.004316872524928 1 1 1 + 29 0.505627914054588 0.161643533178538 0.988515222878334 1 1 1 + 29 0.505173238610149 0.993711707004114 0.242396962582492 1 1 1 + 29 0.327372583606800 0.169699464535261 0.256537053637665 1 1 1 + 29 0.335627736880945 0.000011169222267 0.501032395156142 1 1 1 + 29 0.506766962535996 0.170499368212426 0.495657363353926 1 1 1 + 29 0.505550612935579 0.996048789373637 0.740790333113494 1 1 1 + 29 0.335220713543057 0.160623261693931 0.753364816985663 1 1 1 + 29 0.328152292548934 0.325697000732324 0.009636165976398 1 1 1 + 29 0.501111109226362 0.496970420315940 0.006273463560726 1 1 1 + 29 0.503523893423251 0.332427085051481 0.239794254545977 1 1 1 + 29 0.332252084034028 0.501216858962103 0.256001989395701 1 1 1 + 29 0.336749148026966 0.339100831157075 0.494718069536995 1 1 1 + 29 0.495298597990901 0.492811695765802 0.507838377701086 1 1 1 + 29 0.504200470740234 0.337861003709617 0.751728760492644 1 1 1 + 29 0.338144681147299 0.498182730318867 0.757278965979156 1 1 1 + 29 0.339063377818714 0.671504879407416 0.009697945173459 1 1 1 + 29 0.503252766594056 0.833415241134535 0.010260538091096 1 1 1 + 29 0.495631381737939 0.668208867684666 0.254594060830780 1 1 1 + 29 0.335481427381920 0.836296042740887 0.260078590292039 1 1 1 + 29 0.337771847394164 0.661754275930855 0.506130281380520 1 1 1 + 29 0.496185764691191 0.837939462821107 0.494805160916729 1 1 1 + 29 0.494350566401107 0.661614768484769 0.758275810331084 1 1 1 + 29 0.339364842005402 0.834552278177769 0.752430152620208 1 1 1 + 29 0.661588558251069 0.001370500238338 0.990632358859804 1 1 1 + 29 0.832948869618809 0.164926055620294 0.006471753039779 1 1 1 + 29 0.830529028104279 0.003416257347771 0.240708790504550 1 1 1 + 29 0.660024526958672 0.167006504271322 0.246792343043991 1 1 1 + 29 0.670021836912063 0.003474097195767 0.496122994396856 1 1 1 + 29 0.831945588109594 0.166657943516652 0.500763310146688 1 1 1 + 29 0.826146596487424 0.993876607688419 0.745953821372041 1 1 1 + 29 0.667453199223032 0.172569741850330 0.757902046460507 1 1 1 + 29 0.671647447992985 0.328528874155450 0.002220633221185 1 1 1 + 29 0.839927439192237 0.498358356565738 0.005242690488112 1 1 1 + 29 0.826010693815936 0.328665816327815 0.244123845369615 1 1 1 + 29 0.662250015710893 0.503283925097919 0.243130019521447 1 1 1 + 29 0.660797535548321 0.337966909080338 0.510089938652140 1 1 1 + 29 0.836466067980832 0.499242408252337 0.495657490893261 1 1 1 + 29 0.837683970606283 0.338950798868350 0.752649388866172 1 1 1 + 29 0.664308386449151 0.504455905611100 0.740455125665605 1 1 1 + 29 0.672171544879955 0.665923747807540 0.992289396054790 1 1 1 + 29 0.834606017509630 0.834768370610607 0.007802513177306 1 1 1 + 29 0.831807104762905 0.672159604299329 0.248109277087757 1 1 1 + 29 0.661523339527113 0.838417538755104 0.255853641923465 1 1 1 + 29 0.673062529394065 0.662215296367820 0.497145330796467 1 1 1 + 29 0.838730537186806 0.826604208176736 0.499150732631793 1 1 1 + 29 0.831545595168347 0.670248026542851 0.756244777892852 1 1 1 + 29 0.667710687562166 0.838210344099125 0.757987204236946 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002348204514623 -0.001275197523603 0.006369942704511 1 1 1 + 29 0.164300454874696 0.173059155291900 -0.006378505035303 1 1 1 + 29 0.160419299643067 -0.003772670839439 0.250717364436942 1 1 1 + 29 0.005063806725580 0.162404360815667 0.257601426252047 1 1 1 + 29 -0.005735427343367 0.001882506973056 0.488822267017214 1 1 1 + 29 0.162458391706480 0.162669283458880 0.496320628008201 1 1 1 + 29 0.171719853800391 -0.002973889745688 0.741525513642419 1 1 1 + 29 0.003432698948018 0.168151596567696 0.740892410260235 1 1 1 + 29 -0.002406061865683 0.328516038991111 0.001948871651230 1 1 1 + 29 0.159586339351200 0.493756967924338 0.009477762749094 1 1 1 + 29 0.173162473105896 0.333850534219691 0.260322271928014 1 1 1 + 29 0.003540596916279 0.505391119813180 0.253278379139399 1 1 1 + 29 0.001171121359129 0.334756372415226 0.508708925412655 1 1 1 + 29 0.163589442616962 0.497000443364480 0.507262277742465 1 1 1 + 29 0.173252859233956 0.334389669645906 0.744596541696505 1 1 1 + 29 -0.005997894785073 0.493088707154837 0.750400695220908 1 1 1 + 29 -0.001199660661228 0.672902042925748 -0.004985129133611 1 1 1 + 29 0.162935692861998 0.828666158533178 -0.003552870353217 1 1 1 + 29 0.169618102786989 0.665747374927679 0.259217845882878 1 1 1 + 29 -0.003796838151414 0.832004504475654 0.255329199856123 1 1 1 + 29 -0.002766073630283 0.664368531656161 0.505455526929762 1 1 1 + 29 0.173621333239342 0.834608017689984 0.497182261946047 1 1 1 + 29 0.159461893035134 0.663855465112202 0.757828822968384 1 1 1 + 29 -0.001782164039853 0.837213168375769 0.741543991001633 1 1 1 + 29 0.336332903563235 0.006832858875782 0.004316872524928 1 1 1 + 29 0.505627914054588 0.161643533178539 -0.011484777121665 1 1 1 + 29 0.505173238610149 -0.006288292995885 0.242396962582492 1 1 1 + 29 0.327372583606800 0.169699464535261 0.256537053637665 1 1 1 + 29 0.335627736880945 0.000011169222267 0.501032395156143 1 1 1 + 29 0.506766962535996 0.170499368212426 0.495657363353925 1 1 1 + 29 0.505550612935579 -0.003951210626364 0.740790333113495 1 1 1 + 29 0.335220713543057 0.160623261693932 0.753364816985664 1 1 1 + 29 0.328152292548934 0.325697000732324 0.009636165976398 1 1 1 + 29 0.501111109226361 0.496970420315939 0.006273463560726 1 1 1 + 29 0.503523893423251 0.332427085051480 0.239794254545977 1 1 1 + 29 0.332252084034028 0.501216858962103 0.256001989395701 1 1 1 + 29 0.336749148026965 0.339100831157075 0.494718069536995 1 1 1 + 29 0.495298597990901 0.492811695765802 0.507838377701086 1 1 1 + 29 0.504200470740234 0.337861003709617 0.751728760492644 1 1 1 + 29 0.338144681147299 0.498182730318867 0.757278965979157 1 1 1 + 29 0.339063377818714 0.671504879407416 0.009697945173459 1 1 1 + 29 0.503252766594056 0.833415241134534 0.010260538091096 1 1 1 + 29 0.495631381737940 0.668208867684666 0.254594060830780 1 1 1 + 29 0.335481427381920 0.836296042740887 0.260078590292039 1 1 1 + 29 0.337771847394164 0.661754275930854 0.506130281380520 1 1 1 + 29 0.496185764691192 0.837939462821106 0.494805160916729 1 1 1 + 29 0.494350566401106 0.661614768484769 0.758275810331083 1 1 1 + 29 0.339364842005402 0.834552278177769 0.752430152620208 1 1 1 + 29 0.661588558251069 0.001370500238337 -0.009367641140196 1 1 1 + 29 0.832948869618810 0.164926055620294 0.006471753039779 1 1 1 + 29 0.830529028104278 0.003416257347771 0.240708790504550 1 1 1 + 29 0.660024526958672 0.167006504271322 0.246792343043990 1 1 1 + 29 0.670021836912063 0.003474097195767 0.496122994396856 1 1 1 + 29 0.831945588109594 0.166657943516651 0.500763310146689 1 1 1 + 29 0.826146596487425 -0.006123392311580 0.745953821372041 1 1 1 + 29 0.667453199223031 0.172569741850330 0.757902046460507 1 1 1 + 29 0.671647447992985 0.328528874155451 0.002220633221185 1 1 1 + 29 0.839927439192238 0.498358356565739 0.005242690488111 1 1 1 + 29 0.826010693815937 0.328665816327815 0.244123845369615 1 1 1 + 29 0.662250015710893 0.503283925097919 0.243130019521447 1 1 1 + 29 0.660797535548321 0.337966909080338 0.510089938652139 1 1 1 + 29 0.836466067980832 0.499242408252337 0.495657490893261 1 1 1 + 29 0.837683970606283 0.338950798868349 0.752649388866172 1 1 1 + 29 0.664308386449152 0.504455905611101 0.740455125665605 1 1 1 + 29 0.672171544879955 0.665923747807540 -0.007710603945210 1 1 1 + 29 0.834606017509630 0.834768370610606 0.007802513177306 1 1 1 + 29 0.831807104762906 0.672159604299329 0.248109277087757 1 1 1 + 29 0.661523339527112 0.838417538755104 0.255853641923465 1 1 1 + 29 0.673062529394064 0.662215296367820 0.497145330796467 1 1 1 + 29 0.838730537186805 0.826604208176736 0.499150732631793 1 1 1 + 29 0.831545595168347 0.670248026542851 0.756244777892851 1 1 1 + 29 0.667710687562166 0.838210344099125 0.757987204236945 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.292897704881331 -0.147144212990905 0.682416029458290 + 29 0.095435012930975 0.737614431787851 -0.292248090107692 + 29 -0.708013082673732 -0.056503458271224 0.285150883499946 + 29 0.481592078947936 -0.751594035153517 0.532671402944506 + 29 -0.088723055842117 0.381540007358228 -0.729519942692426 + 29 -0.567295976346981 -0.204497734761316 -0.418308621288905 + 29 0.497349747911007 -0.130955970622422 -0.551307693145171 + 29 0.378562977922064 0.428090164677063 -0.517794401866327 + 29 -0.229165454441708 -0.072296581315906 -0.233002142050278 + 29 -0.475187506220821 -0.372542994004826 0.446870960466266 + 29 0.943287000025472 -0.005451502720927 0.196543061535840 + 29 0.327724453564818 0.409365468557182 0.002817335668715 + 29 0.145095943308565 0.230868592243457 0.823470095644215 + 29 -0.298803901643256 -0.481109114681294 0.015607083270069 + 29 0.195415774854798 0.168767058159509 -0.264219502143195 + 29 -0.599148125430995 -0.711283628987627 -0.277058454895104 + 29 0.058621323694232 0.508234774247461 -0.386683243836805 + 29 -0.412984881962837 -0.518937746641146 -0.260062706161737 + 29 0.140770004528647 -0.201537587060255 0.294548016620641 + 29 -0.490927807924692 0.115789055110806 0.159817056130626 + 29 -0.369056409903307 -0.062095007231500 0.045174402469210 + 29 0.534623361310267 0.340316651364047 -0.385307203855127 + 29 -0.647945547179555 0.095320806086724 0.353829345782612 + 29 -0.252975651810253 -0.064388879011819 -0.285047917064543 + 29 0.350416870858240 0.586345996668561 -0.003032143330594 + 29 0.630582958266356 -0.511680823345050 -0.454187346716173 + 29 0.549475847406134 -1.005241752970551 -0.502530687975858 + 29 -0.598432975469007 0.588403896397970 0.071878179933284 + 29 -0.067899450809215 -0.422232428505729 0.256791034116241 + 29 0.638991725583564 0.270657902862454 -0.282307692270839 + 29 0.336397975338471 -0.398530940005195 -0.210438323447162 + 29 -0.092083263524317 -0.566763117169194 0.480090097670885 + 29 -0.615606399138712 -0.568585097721792 0.536030304697231 + 29 0.121479252931966 -0.199652252054789 0.232194296088729 + 29 0.337017166730459 0.030408709851417 -0.385615198502648 + 29 -0.118118250046503 0.046500273489741 0.427594428908510 + 29 0.025072973285655 0.737706445237490 -0.510965712105606 + 29 -0.472447171610555 -0.790756030660321 0.677624578073575 + 29 0.537976904407163 0.572588619767780 -0.484848699015526 + 29 0.720476490578638 -0.040965333081628 -0.316637046478267 + 29 0.673532441185864 0.347491061406566 0.266480245296171 + 29 0.249944991867088 0.174771925209602 0.675468674293922 + 29 -0.586117830352911 0.238734033855423 -0.107364938331935 + 29 0.358817770343143 0.094973100976391 0.702653771595061 + 29 0.467961889203805 -0.293385175578908 -0.128494689036828 + 29 -0.597219823003615 0.574545423043985 -0.551308583326657 + 29 -0.661426665062296 -0.543083232116721 0.246670682500661 + 29 0.331436871953337 0.173577299260001 -0.180895314258191 + 29 -0.618657820261851 0.108904520941923 -0.486151182321511 + 29 -0.231694835022882 0.117858900287468 0.602639019941368 + 29 0.156694387538825 0.216087689826357 -0.525230363312704 + 29 -0.476092847859768 0.173123473259481 -0.110566974517094 + 29 0.118696893028269 0.215926230836943 -0.113019357613265 + 29 0.135069638349032 -0.346707171028749 -0.004290179478660 + 29 -0.699892721581027 -0.640399975290039 -0.178541839267629 + 29 -0.341426372768628 0.350531122575756 0.706521845014028 + 29 0.292074095306310 -0.720196395500745 0.363055915511319 + 29 0.464875861464601 -0.264121945330074 -0.007397496681744 + 29 -0.553211413168170 -0.338260199518736 -0.750510032315104 + 29 -0.410875139523821 0.199205504136348 -0.386832617650120 + 29 -0.803845985134391 0.217664116451685 0.696700045762669 + 29 0.347631237294394 0.085298591097845 0.146247112092558 + 29 0.690295175723551 0.626479201525425 0.088989946427803 + 29 -0.429734858597156 0.199427289937917 -0.717065174869024 + 29 0.518363886240514 -0.033098163323138 -0.479028727349367 + 29 0.293112452791092 -0.144412834184557 0.360575161288885 + 29 -0.030645314466290 0.576711644593004 0.076362783541575 + 29 -0.778320591421105 0.604465690379404 0.152552947705342 + 29 0.705412918934752 -0.449465671875475 -0.102503709847243 + 29 0.774810431009018 -0.604036068266990 -0.011014052541577 + 29 -0.252874959392902 0.309828680548307 0.261811176170922 + 29 0.248891858744029 0.813145732388382 0.662214259343896 + Velocity (bohr/fs) + 29 -0.001081629914488 -0.000594262852038 0.001572286307087 + 29 -0.002015077985624 0.003124509154970 -0.002520254283383 + 29 -0.003090348890762 -0.002679980952132 -0.000322748912619 + 29 0.002732136819870 -0.001476701616498 0.002638454970066 + 29 -0.004067900972007 0.000531703896803 -0.003933093791380 + 29 -0.001845440206919 -0.002497535304911 -0.000902231888480 + 29 0.002622900066335 -0.001927240208079 -0.002990842963971 + 29 0.001682137857946 0.000095928627649 -0.003372085575013 + 29 -0.001223673346926 -0.003463551920420 0.001528012465402 + 29 -0.004206309076069 -0.003787116341811 0.003715765024828 + 29 0.002722115100217 0.000387867608400 0.004720746148703 + 29 0.001879731977575 0.003051219315371 0.001611939309367 + 29 0.000518388778929 0.000553601177067 0.002437306791126 + 29 -0.001644362280825 -0.001170036785716 0.003612886705249 + 29 0.004508806675930 0.000439262892358 -0.002119658039963 + 29 -0.003184242889387 -0.003603817462749 0.000833894715477 + 29 -0.000994881725957 0.003523158792803 -0.001621450149748 + 29 -0.001827480188436 -0.002316434499333 -0.001167196217320 + 29 0.001885808033884 -0.000225794806155 0.003934817751151 + 29 -0.001747309182132 -0.001273088121002 0.002330693892187 + 29 -0.001222816076084 -0.001565270829518 0.002617299698455 + 29 0.003985687670357 0.000170910668512 -0.000553375934787 + 29 -0.003897070445452 -0.002304149734216 0.003123160451373 + 29 -0.000782586681631 0.003089429899967 -0.003627940693559 + 29 0.001444446545397 0.003768957827030 0.002167164954851 + 29 0.002768864511575 -0.002629977153665 -0.004682567006734 + 29 0.002611311484697 -0.002428895424721 -0.002682705632879 + 29 -0.003050813199930 0.000919109604134 0.003083508784044 + 29 0.001892261650228 0.000990152215474 -0.000092397175375 + 29 0.003616073801624 0.002253730454569 -0.001567798897654 + 29 0.003402546044909 -0.002100841403793 -0.004142934075966 + 29 0.001657424051427 -0.003219317435751 0.000541172001866 + 29 -0.002466112279556 -0.004447408341379 0.003584760365307 + 29 0.000571017303103 -0.001869254980004 0.002624761632845 + 29 0.001881870773491 -0.000749639787959 -0.004279463027468 + 29 -0.000536003227911 0.000806285500806 0.002050334179677 + 29 0.002497220792134 0.002627245219840 -0.001472571039142 + 29 -0.002447740883249 -0.003620665750482 0.002357380546672 + 29 0.001885113422943 0.002102634592436 0.001972242073845 + 29 0.001965122600939 -0.001257613954586 0.004397228279559 + 29 0.002740737870644 0.002808265896695 0.004227845800851 + 29 0.001871826346410 -0.000310645901635 0.003615303237583 + 29 -0.001919245392947 0.000606238333041 0.002524851109205 + 29 0.000760598821737 0.002029481830705 0.003459671195336 + 29 0.002263008398514 -0.003056663857265 0.003371176167958 + 29 -0.001459504038214 0.002113255610208 -0.001303731484635 + 29 -0.002687158174180 -0.002500852806187 0.003511762508158 + 29 0.003766630664590 0.000483126997352 0.001636331193685 + 29 -0.002432311793777 0.000786775119658 -0.003593965626015 + 29 0.000260219369965 -0.001590041534531 0.001852095619254 + 29 -0.002493717092981 0.002053785222644 -0.003478761202621 + 29 -0.003942365449534 -0.000117421194748 -0.001311995963576 + 29 0.002288936029298 0.002107087566433 -0.001673163864143 + 29 -0.001381704030683 0.000786481850321 0.000394001854617 + 29 -0.003794861710806 -0.003121477599899 -0.001599377564235 + 29 0.001358514259876 0.003650700206417 0.002401666797057 + 29 0.003096708546711 -0.001971814743163 0.000258671514472 + 29 0.003882670340780 -0.000626469165480 0.002580924359884 + 29 -0.004187834362892 -0.002732809189098 -0.001220675298671 + 29 -0.002416651912313 0.002012549071748 -0.002563475319011 + 29 -0.002592849185296 0.002985991031600 0.003468721871209 + 29 0.001564764640520 -0.000747791486480 -0.002520670455702 + 29 0.001729731588226 0.002827461338183 0.001130432793014 + 29 -0.000771139336083 0.002854984110578 -0.003114340748067 + 29 0.002953809847029 -0.000457096333492 -0.002742556836941 + 29 0.000300917593205 0.001403256268620 0.003120529555154 + 29 -0.001079236594649 0.002844583553624 -0.001125101619378 + 29 -0.002138878902830 0.002473444867810 0.002573049212900 + 29 0.003108329497868 -0.002289329403454 -0.001134578875578 + 29 0.002309833741341 -0.003654744944896 -0.000434573959242 + 29 -0.000791434025047 0.001974855616590 0.002562070038321 + 29 0.000186051055070 0.001825632597192 0.002457244460859 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459060E+06 + 29 0.1661390614E+03 -0.1678646541E+04 0.1899893685E+02 + 29 0.1661833523E+03 -0.1678492945E+04 0.1900023962E+02 + 29 0.1661815534E+03 -0.1678433395E+04 0.1900018944E+02 + 29 0.1662058054E+03 -0.1678344919E+04 0.1900104715E+02 + 29 0.1662231715E+03 -0.1678328204E+04 0.1900068602E+02 + 29 0.1662158049E+03 -0.1678267137E+04 0.1900142296E+02 + 29 0.1661502589E+03 -0.1678617433E+04 0.1900057337E+02 + 29 0.1661530449E+03 -0.1678708251E+04 0.1899757133E+02 + 29 0.1661763199E+03 -0.1678500462E+04 0.1899931236E+02 + 29 0.1661435110E+03 -0.1678841252E+04 0.1899633009E+02 + 29 0.1662302765E+03 -0.1678215532E+04 0.1900196734E+02 + 29 0.1661658907E+03 -0.1678560388E+04 0.1899996902E+02 + 29 0.1661944420E+03 -0.1678328698E+04 0.1900083551E+02 + 29 0.1661818749E+03 -0.1678306628E+04 0.1900118042E+02 + 29 0.1661739278E+03 -0.1678475360E+04 0.1899940771E+02 + 29 0.1662460542E+03 -0.1678251233E+04 0.1900204238E+02 + 29 0.1662038432E+03 -0.1678383352E+04 0.1900058172E+02 + 29 0.1661266531E+03 -0.1678644710E+04 0.1900073676E+02 + 29 0.1661448688E+03 -0.1678665735E+04 0.1899823813E+02 + 29 0.1662094438E+03 -0.1678320350E+04 0.1899984118E+02 + 29 0.1661849013E+03 -0.1678374510E+04 0.1900007971E+02 + 29 0.1661819764E+03 -0.1678604695E+04 0.1899792460E+02 + 29 0.1661304239E+03 -0.1678815838E+04 0.1899792338E+02 + 29 0.1661542962E+03 -0.1678411737E+04 0.1900091752E+02 + 29 0.1661372634E+03 -0.1678838978E+04 0.1899604998E+02 + 29 0.1662117746E+03 -0.1678290032E+04 0.1900120189E+02 + 29 0.1662492943E+03 -0.1678164008E+04 0.1900184845E+02 + 29 0.1661681736E+03 -0.1678630116E+04 0.1899797324E+02 + 29 0.1661860252E+03 -0.1678247239E+04 0.1900263165E+02 + 29 0.1661277216E+03 -0.1678696198E+04 0.1899771646E+02 + 29 0.1662051485E+03 -0.1678295343E+04 0.1900053734E+02 + 29 0.1661386465E+03 -0.1678670015E+04 0.1899890141E+02 + 29 0.1661758691E+03 -0.1678491553E+04 0.1900066725E+02 + 29 0.1661642120E+03 -0.1678381322E+04 0.1900215523E+02 + 29 0.1661708959E+03 -0.1678415111E+04 0.1899948014E+02 + 29 0.1661920137E+03 -0.1678395069E+04 0.1899935187E+02 + 29 0.1662243008E+03 -0.1678427508E+04 0.1899896965E+02 + 29 0.1662841857E+03 -0.1678167202E+04 0.1900198886E+02 + 29 0.1662044038E+03 -0.1678325710E+04 0.1900012949E+02 + 29 0.1661642729E+03 -0.1678409219E+04 0.1900071261E+02 + 29 0.1661630520E+03 -0.1678524161E+04 0.1900117204E+02 + 29 0.1662138035E+03 -0.1678311734E+04 0.1900045472E+02 + 29 0.1661787699E+03 -0.1678476806E+04 0.1899893463E+02 + 29 0.1662170535E+03 -0.1678263723E+04 0.1900168050E+02 + 29 0.1661738965E+03 -0.1678497657E+04 0.1899927315E+02 + 29 0.1662098411E+03 -0.1678342635E+04 0.1900090294E+02 + 29 0.1661674432E+03 -0.1678481238E+04 0.1900011991E+02 + 29 0.1661474650E+03 -0.1678625822E+04 0.1899864793E+02 + 29 0.1662523518E+03 -0.1678090437E+04 0.1900148884E+02 + 29 0.1661828163E+03 -0.1678466567E+04 0.1899942951E+02 + 29 0.1661969544E+03 -0.1678432694E+04 0.1899827885E+02 + 29 0.1662130233E+03 -0.1678224893E+04 0.1900177290E+02 + 29 0.1661636805E+03 -0.1678379256E+04 0.1900019213E+02 + 29 0.1661128969E+03 -0.1678678245E+04 0.1899855507E+02 + 29 0.1661533838E+03 -0.1678507279E+04 0.1900002733E+02 + 29 0.1661947473E+03 -0.1678312332E+04 0.1900136536E+02 + 29 0.1662256116E+03 -0.1678180597E+04 0.1900137802E+02 + 29 0.1661451442E+03 -0.1678496231E+04 0.1899930442E+02 + 29 0.1661584173E+03 -0.1678701353E+04 0.1899879430E+02 + 29 0.1661303893E+03 -0.1678550232E+04 0.1900057752E+02 + 29 0.1661989774E+03 -0.1678421446E+04 0.1899963552E+02 + 29 0.1661563252E+03 -0.1678499235E+04 0.1899899421E+02 + 29 0.1661942985E+03 -0.1678355324E+04 0.1900175441E+02 + 29 0.1662018195E+03 -0.1678477916E+04 0.1899903292E+02 + 29 0.1661574751E+03 -0.1678536353E+04 0.1899954807E+02 + 29 0.1662030274E+03 -0.1678323978E+04 0.1900003995E+02 + 29 0.1661815179E+03 -0.1678238312E+04 0.1900256952E+02 + 29 0.1661872695E+03 -0.1678449684E+04 0.1899931901E+02 + 29 0.1661374686E+03 -0.1678767953E+04 0.1899762535E+02 + 29 0.1662113364E+03 -0.1678257141E+04 0.1900216015E+02 + 29 0.1662003677E+03 -0.1678434114E+04 0.1899896227E+02 + 29 0.1661864542E+03 -0.1678492490E+04 0.1899969973E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2100000000E+02, Etot,Ep,Ek (eV) = -0.3576795313E+06 -0.3576806913E+06 0.1159990849E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2100000000E+02 0.12464E+03 0.50000E+03 0.44683E+03 0.10000E+03 0.93834E+04 + TOTAL MOMENTUM + 0.53520E+00 -0.50560E+00 0.22607E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2755103764E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730852E+03 -0.801880E+00 -0.112959E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.801865E+00 0.730801E+03 -0.257162E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.112939E+00 -0.257146E+00 0.731223E+03 + Pressure Internal(Hartree/bohr^3) + -0.4656182618E-02 0.5108644615E-05 0.7195861566E-06 + 0.5108644615E-05 -0.4655856937E-02 0.1638302786E-05 + 0.7195861566E-06 0.1638302786E-05 -0.4658544955E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997600674083635 0.998696619369206 0.006478719586861 1 1 1 + 29 0.164200735508305 0.173207587990189 0.993438731295287 1 1 1 + 29 0.160272339256003 0.996095987829748 0.250690578028428 1 1 1 + 29 0.005194741230887 0.162337024846861 0.257790385098214 1 1 1 + 29 0.994065232380937 0.001905976962949 0.488539913375817 1 1 1 + 29 0.162371642253951 0.162547944566428 0.496258488127790 1 1 1 + 29 0.171845308586046 0.996932290663194 0.741310767358597 1 1 1 + 29 0.003512740062144 0.168153320445097 0.740649202344687 1 1 1 + 29 0.997535389126242 0.328346291090662 0.002063979681514 1 1 1 + 29 0.159382896205650 0.493573413172223 0.009747054775691 1 1 1 + 29 0.173289688596336 0.333869638197011 0.260668288684903 1 1 1 + 29 0.003630706163228 0.505538243753498 0.253397203475707 1 1 1 + 29 0.001195589141125 0.334781971693610 0.508880004692006 1 1 1 + 29 0.163510701017647 0.496946291514715 0.507528504795646 1 1 1 + 29 0.173473126928603 0.334410082526952 0.744443021573856 1 1 1 + 29 0.993849768644003 0.492916529745351 0.750465085353230 1 1 1 + 29 0.998751025634209 0.673071674441232 0.994899369028503 1 1 1 + 29 0.162848747897496 0.828555919119376 0.996363794260732 1 1 1 + 29 0.169709817171086 0.665737684212717 0.259504886107778 1 1 1 + 29 0.996120702417820 0.831941115860677 0.255499374752140 1 1 1 + 29 0.997176397079545 0.664292023691992 0.505648035973671 1 1 1 + 29 0.173813516251641 0.834614040731758 0.497145498495356 1 1 1 + 29 0.159274857971251 0.663741537036422 0.758055395489660 1 1 1 + 29 0.998181135239527 0.837365481245733 0.741279478302956 1 1 1 + 29 0.336401457497278 0.007014026948172 0.004476696886607 1 1 1 + 29 0.505759612763386 0.161517830661735 0.988174721885040 1 1 1 + 29 0.505297759486917 0.993599337863931 0.242204425040188 1 1 1 + 29 0.327226800860396 0.169740532106802 0.256763657977388 1 1 1 + 29 0.335721226708995 0.000062791411629 0.501022890653124 1 1 1 + 29 0.506940247599957 0.170608260384044 0.495544723321531 1 1 1 + 29 0.505715516474339 0.995948306156770 0.740487066095127 1 1 1 + 29 0.335302828778070 0.160468974700036 0.753399687063282 1 1 1 + 29 0.328035371162209 0.325482358873382 0.009894863988149 1 1 1 + 29 0.501138329034112 0.496879931085491 0.006464562415854 1 1 1 + 29 0.503614042865266 0.332390023525728 0.239482757017108 1 1 1 + 29 0.332226561878461 0.501256167493170 0.256148685498646 1 1 1 + 29 0.336871725305491 0.339224819884220 0.494614847827338 1 1 1 + 29 0.495181579244601 0.492639245532532 0.508005092525925 1 1 1 + 29 0.504289375241090 0.337960358731614 0.751879263020726 1 1 1 + 29 0.338236243217222 0.498121197768787 0.757606507908136 1 1 1 + 29 0.339193393807220 0.671640493203677 0.010006885583826 1 1 1 + 29 0.503343030768741 0.833398749804243 0.010520026511402 1 1 1 + 29 0.495541135873919 0.668236999411420 0.254781352270430 1 1 1 + 29 0.335516307635149 0.836395139538129 0.260326318462758 1 1 1 + 29 0.337879816840319 0.661606073873541 0.506380196784623 1 1 1 + 29 0.496118195291098 0.838039326251630 0.494714811214920 1 1 1 + 29 0.494223099560084 0.661495632602775 0.758532159088256 1 1 1 + 29 0.339547677026413 0.834574813612411 0.752552701170430 1 1 1 + 29 0.661473319672706 0.001408413634192 0.990372459268530 1 1 1 + 29 0.832963279986063 0.164847072492308 0.006601997471734 1 1 1 + 29 0.830405352835762 0.003515702427614 0.240457794970867 1 1 1 + 29 0.659834064458281 0.166999522545232 0.246696764024483 1 1 1 + 29 0.670133521561808 0.003576163514855 0.496000810923545 1 1 1 + 29 0.831876725674308 0.166699026376981 0.500792406238645 1 1 1 + 29 0.825964948573904 0.993727644659502 0.745837765239032 1 1 1 + 29 0.667522363800907 0.172746744801823 0.758071723756559 1 1 1 + 29 0.671797627634748 0.328436981171634 0.002235900337083 1 1 1 + 29 0.840115045727134 0.498329407793814 0.005433068522359 1 1 1 + 29 0.825808704049111 0.328533847147887 0.244041707760812 1 1 1 + 29 0.662134094888674 0.503381461163429 0.242945060470897 1 1 1 + 29 0.660675699773006 0.338112166319209 0.510338396568782 1 1 1 + 29 0.836540555694535 0.499205054002612 0.495470100136304 1 1 1 + 29 0.837764172791164 0.339085406619444 0.752731806779354 1 1 1 + 29 0.664273483649026 0.504594850562197 0.740233010968267 1 1 1 + 29 0.672313118898600 0.665901510238406 0.992092199123273 1 1 1 + 29 0.834618760995053 0.834838357751595 0.008028821002391 1 1 1 + 29 0.831754268348750 0.672295401486798 0.248025518997328 1 1 1 + 29 0.661423640577494 0.838534898432796 0.256041762660634 1 1 1 + 29 0.673210391799740 0.662105903841522 0.497062748832454 1 1 1 + 29 0.838838664060829 0.826428777932705 0.499118805440316 1 1 1 + 29 0.831508458847226 0.670342936711625 0.756430943829029 1 1 1 + 29 0.667718093729023 0.838294401862266 0.758161443908357 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002399325916365 -0.001303380630794 0.006478719586860 1 1 1 + 29 0.164200735508306 0.173207587990189 -0.006561268704713 1 1 1 + 29 0.160272339256003 -0.003904012170253 0.250690578028428 1 1 1 + 29 0.005194741230888 0.162337024846860 0.257790385098214 1 1 1 + 29 -0.005934767619063 0.001905976962949 0.488539913375817 1 1 1 + 29 0.162371642253951 0.162547944566428 0.496258488127790 1 1 1 + 29 0.171845308586046 -0.003067709336806 0.741310767358598 1 1 1 + 29 0.003512740062144 0.168153320445097 0.740649202344687 1 1 1 + 29 -0.002464610873758 0.328346291090662 0.002063979681514 1 1 1 + 29 0.159382896205650 0.493573413172223 0.009747054775691 1 1 1 + 29 0.173289688596336 0.333869638197011 0.260668288684903 1 1 1 + 29 0.003630706163229 0.505538243753498 0.253397203475707 1 1 1 + 29 0.001195589141125 0.334781971693610 0.508880004692006 1 1 1 + 29 0.163510701017647 0.496946291514715 0.507528504795646 1 1 1 + 29 0.173473126928604 0.334410082526952 0.744443021573855 1 1 1 + 29 -0.006150231355997 0.492916529745350 0.750465085353231 1 1 1 + 29 -0.001248974365791 0.673071674441231 -0.005100630971496 1 1 1 + 29 0.162848747897496 0.828555919119376 -0.003636205739268 1 1 1 + 29 0.169709817171086 0.665737684212718 0.259504886107778 1 1 1 + 29 -0.003879297582179 0.831941115860677 0.255499374752140 1 1 1 + 29 -0.002823602920455 0.664292023691991 0.505648035973670 1 1 1 + 29 0.173813516251641 0.834614040731758 0.497145498495356 1 1 1 + 29 0.159274857971251 0.663741537036423 0.758055395489660 1 1 1 + 29 -0.001818864760473 0.837365481245733 0.741279478302956 1 1 1 + 29 0.336401457497277 0.007014026948172 0.004476696886607 1 1 1 + 29 0.505759612763386 0.161517830661736 -0.011825278114960 1 1 1 + 29 0.505297759486917 -0.006400662136069 0.242204425040188 1 1 1 + 29 0.327226800860396 0.169740532106803 0.256763657977388 1 1 1 + 29 0.335721226708995 0.000062791411629 0.501022890653124 1 1 1 + 29 0.506940247599957 0.170608260384044 0.495544723321531 1 1 1 + 29 0.505715516474340 -0.004051693843230 0.740487066095127 1 1 1 + 29 0.335302828778070 0.160468974700036 0.753399687063282 1 1 1 + 29 0.328035371162209 0.325482358873382 0.009894863988149 1 1 1 + 29 0.501138329034111 0.496879931085490 0.006464562415853 1 1 1 + 29 0.503614042865266 0.332390023525728 0.239482757017108 1 1 1 + 29 0.332226561878461 0.501256167493170 0.256148685498646 1 1 1 + 29 0.336871725305491 0.339224819884220 0.494614847827339 1 1 1 + 29 0.495181579244601 0.492639245532531 0.508005092525925 1 1 1 + 29 0.504289375241090 0.337960358731614 0.751879263020727 1 1 1 + 29 0.338236243217221 0.498121197768787 0.757606507908136 1 1 1 + 29 0.339193393807220 0.671640493203678 0.010006885583826 1 1 1 + 29 0.503343030768742 0.833398749804242 0.010520026511402 1 1 1 + 29 0.495541135873919 0.668236999411420 0.254781352270430 1 1 1 + 29 0.335516307635149 0.836395139538130 0.260326318462757 1 1 1 + 29 0.337879816840318 0.661606073873541 0.506380196784623 1 1 1 + 29 0.496118195291098 0.838039326251630 0.494714811214920 1 1 1 + 29 0.494223099560084 0.661495632602776 0.758532159088256 1 1 1 + 29 0.339547677026414 0.834574813612412 0.752552701170431 1 1 1 + 29 0.661473319672706 0.001408413634192 -0.009627540731470 1 1 1 + 29 0.832963279986064 0.164847072492308 0.006601997471734 1 1 1 + 29 0.830405352835761 0.003515702427613 0.240457794970866 1 1 1 + 29 0.659834064458281 0.166999522545232 0.246696764024483 1 1 1 + 29 0.670133521561808 0.003576163514855 0.496000810923546 1 1 1 + 29 0.831876725674308 0.166699026376981 0.500792406238646 1 1 1 + 29 0.825964948573904 -0.006272355340498 0.745837765239032 1 1 1 + 29 0.667522363800907 0.172746744801822 0.758071723756560 1 1 1 + 29 0.671797627634748 0.328436981171634 0.002235900337083 1 1 1 + 29 0.840115045727134 0.498329407793814 0.005433068522359 1 1 1 + 29 0.825808704049112 0.328533847147888 0.244041707760812 1 1 1 + 29 0.662134094888674 0.503381461163429 0.242945060470896 1 1 1 + 29 0.660675699773006 0.338112166319209 0.510338396568781 1 1 1 + 29 0.836540555694535 0.499205054002612 0.495470100136304 1 1 1 + 29 0.837764172791164 0.339085406619443 0.752731806779354 1 1 1 + 29 0.664273483649026 0.504594850562197 0.740233010968267 1 1 1 + 29 0.672313118898600 0.665901510238405 -0.007907800876727 1 1 1 + 29 0.834618760995053 0.834838357751594 0.008028821002391 1 1 1 + 29 0.831754268348751 0.672295401486798 0.248025518997329 1 1 1 + 29 0.661423640577494 0.838534898432797 0.256041762660634 1 1 1 + 29 0.673210391799739 0.662105903841522 0.497062748832454 1 1 1 + 29 0.838838664060829 0.826428777932705 0.499118805440316 1 1 1 + 29 0.831508458847226 0.670342936711625 0.756430943829028 1 1 1 + 29 0.667718093729023 0.838294401862266 0.758161443908356 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.298288073138096 -0.148375537948366 0.691016795225272 + 29 0.091489800845185 0.754774391715567 -0.299183105494719 + 29 -0.723094927564624 -0.059676180960833 0.285743340434219 + 29 0.493856589172223 -0.765316594490744 0.547130624059751 + 29 -0.090657644606296 0.387671959432084 -0.744660264638497 + 29 -0.576349485430340 -0.206341725557406 -0.428560555864661 + 29 0.504300950928824 -0.134479146374985 -0.563951622483931 + 29 0.385495402943922 0.432574982988605 -0.528765845093511 + 29 -0.228906057815993 -0.078107632707682 -0.233364485532700 + 29 -0.487431256669337 -0.379772154411614 0.457778949020514 + 29 0.960296987586475 -0.005768432362772 0.202827788124805 + 29 0.332073740143799 0.415008570207892 0.002472745383103 + 29 0.145683182264859 0.236011319738614 0.836023241582207 + 29 -0.308253287751769 -0.490579116089122 0.021025225353454 + 29 0.204747347081454 0.174626481795285 -0.272192105370173 + 29 -0.615226717354527 -0.727952002617052 -0.281174427930314 + 29 0.060701248857404 0.520414441863434 -0.396053032311685 + 29 -0.418759413746078 -0.528317819183733 -0.264098655377021 + 29 0.143729933110593 -0.204244206088899 0.302966294107476 + 29 -0.503191078449063 0.116406824433937 0.167240350435745 + 29 -0.375367312856397 -0.064058427521020 0.047704576018341 + 29 0.544914614756522 0.344258438044031 -0.394996405974726 + 29 -0.659996751297313 0.097503636379909 0.361446165343073 + 29 -0.260374335661837 -0.059428103275180 -0.297102781927575 + 29 0.356094534822950 0.598743087235013 -0.001399192974245 + 29 0.641916252001452 -0.523852385759522 -0.463735495741695 + 29 0.559608245555351 -1.023406697157872 -0.514313636031441 + 29 -0.606959261797359 0.596835008438285 0.074938306504329 + 29 -0.067319505528502 -0.426230800191503 0.259366785524891 + 29 0.652062474302186 0.275725586319925 -0.291851111878477 + 29 0.344454691730565 -0.410439562976333 -0.217758035005587 + 29 -0.090512704445458 -0.577572518708011 0.485054134728434 + 29 -0.626891274792283 -0.581671321700150 0.547186988611663 + 29 0.125659657867955 -0.209727876320962 0.238861465321855 + 29 0.344565989055838 0.032624215642850 -0.398629652854823 + 29 -0.119562014910572 0.049321575610615 0.438354260572642 + 29 0.026626499991798 0.751780838019969 -0.520638018386125 + 29 -0.481615650857036 -0.808715057839106 0.688537447036270 + 29 0.545264405174704 0.582390593916652 -0.490883317060721 + 29 0.733086008110742 -0.042477265645798 -0.317367085088528 + 29 0.685630600182744 0.355004429170174 0.273680743887786 + 29 0.255155426370105 0.177827360212065 0.691472187148504 + 29 -0.596647170999956 0.242861746622119 -0.108614868585440 + 29 0.362353100033636 0.100187575888781 0.719004056129629 + 29 0.478996956110970 -0.303651755459175 -0.128660998003627 + 29 -0.605625415339533 0.585093905412461 -0.557795867390800 + 29 -0.672421152481376 -0.550058287609698 0.250058528543626 + 29 0.339842471470015 0.173627902799654 -0.181785838377280 + 29 -0.632005519513953 0.111890278863171 -0.497212945639934 + 29 -0.233535912516265 0.116731061583645 0.614150888663438 + 29 0.153362019184501 0.220352735157975 -0.538974240918456 + 29 -0.490455952036554 0.176253242261799 -0.109599418063644 + 29 0.125319847122740 0.221548488877342 -0.115318406045285 + 29 0.134171162282995 -0.350809522032494 -0.003709099182819 + 29 -0.713811960119119 -0.653744440427596 -0.182001923666025 + 29 -0.345294960966445 0.362028474772434 0.725688449237593 + 29 0.300574900264880 -0.734979152258359 0.366947324168957 + 29 0.474781260177428 -0.268175994266819 -0.010015941950794 + 29 -0.564661735803853 -0.346599154015780 -0.763306564483941 + 29 -0.422883979070867 0.205426682373637 -0.396330223161136 + 29 -0.819816984792253 0.224814119858464 0.713569106210143 + 29 0.356787641945042 0.086086456345681 0.145301779558181 + 29 0.706490399072169 0.642221514336748 0.092325145176501 + 29 -0.436204516703657 0.204549482568362 -0.730807373628235 + 29 0.530136499846545 -0.033100840080512 -0.489975391437519 + 29 0.299087301333502 -0.145623029525465 0.372909941339301 + 29 -0.033868550586180 0.591876441386298 0.075889452818116 + 29 -0.795709540097652 0.618199154649989 0.156491006627646 + 29 0.715085875696397 -0.457998518797386 -0.102609842338262 + 29 0.793022468820675 -0.616758138041250 -0.015424322908958 + 29 -0.260727180376465 0.315665195367374 0.271309558501290 + 29 0.251331435910238 0.831176039025923 0.673780929661942 + Velocity (bohr/fs) + 29 -0.001015998419589 -0.000562444246035 0.001402451685515 + 29 -0.002079337115124 0.002966102406785 -0.002481141671919 + 29 -0.002940184314362 -0.002712627193352 -0.000411364745627 + 29 0.002641334167221 -0.001284328850342 0.002530814034911 + 29 -0.004117014981982 0.000430145752588 -0.003792248444333 + 29 -0.001713917901459 -0.002484150806282 -0.000796269214318 + 29 0.002526287367703 -0.001924381850564 -0.002884572697302 + 29 0.001602560830239 -0.000026914440690 -0.003282799141876 + 29 -0.001179937028240 -0.003505706173688 0.001623740982995 + 29 -0.004144574602966 -0.003748093704541 0.003653369169023 + 29 0.002496744874630 0.000396651455178 0.004750058635241 + 29 0.001818897775753 0.002988180101404 0.001640926869418 + 29 0.000485856058383 0.000496221183945 0.002242020843670 + 29 -0.001586819827357 -0.001050945042732 0.003674270183858 + 29 0.004534092429918 0.000397651729626 -0.002081117303078 + 29 -0.003067191726821 -0.003461953812437 0.000930112173524 + 29 -0.001030521894577 0.003439254196583 -0.001538048606425 + 29 -0.001740785829795 -0.002207561973472 -0.001112848434345 + 29 0.001879424561221 -0.000171210354229 0.003920934675312 + 29 -0.001635625165401 -0.001330206146961 0.002326360413260 + 29 -0.001137603652122 -0.001575897444879 0.002652162605910 + 29 0.003902952457686 0.000074947310481 -0.000450611883766 + 29 -0.003779629378862 -0.002374598801723 0.003077245267591 + 29 -0.000722705052897 0.003164382393813 -0.003610617681698 + 29 0.001368814258724 0.003666939667999 0.002207808522912 + 29 0.002635730517452 -0.002528589314165 -0.004636094818041 + 29 0.002498929846295 -0.002180005094132 -0.002584996987142 + 29 -0.002932599736326 0.000764466683297 0.003119167583816 + 29 0.001946767438365 0.001131275693716 -0.000168835971076 + 29 0.003495891231841 0.002216220647241 -0.001513606503870 + 29 0.003366771821256 -0.002022490166603 -0.004157407611991 + 29 0.001714454769257 -0.003113054502762 0.000411420037241 + 29 -0.002331733877892 -0.004362956499715 0.003494092036170 + 29 0.000545774577284 -0.001844484850572 0.002605006922766 + 29 0.001817921855161 -0.000772603182495 -0.004244905195324 + 29 -0.000511483700973 0.000807294253788 0.001962800928723 + 29 0.002535829545445 0.002460079981670 -0.001350388505870 + 29 -0.002354785201090 -0.003455912963937 0.002203090074338 + 29 0.001763069192691 0.001974218644468 0.002149920120122 + 29 0.001790937238176 -0.001268745781956 0.004570189208381 + 29 0.002594536851464 0.002758388716066 0.004227675551717 + 29 0.001833244557941 -0.000367431909989 0.003484118988421 + 29 -0.001783421369742 0.000547699250152 0.002602726539174 + 29 0.000670221426383 0.002038685545001 0.003317691914354 + 29 0.002167671455737 -0.003026640759594 0.003470634996959 + 29 -0.001312286645371 0.001984360979756 -0.001167211325015 + 29 -0.002543633503581 -0.002388740588076 0.003504663037930 + 29 0.003738962887439 0.000441773605222 0.001719046697307 + 29 -0.002296127207892 0.000769329198428 -0.003517924720846 + 29 0.000332382247077 -0.001653356583815 0.001710105743573 + 29 -0.002584638980749 0.002028503190956 -0.003388889123463 + 29 -0.003875190031012 -0.000170174034218 -0.001304335659576 + 29 0.002295855043526 0.002082639646919 -0.001670986955497 + 29 -0.001446190560261 0.000901990736508 0.000402432617065 + 29 -0.003660220961349 -0.002991718249031 -0.001576696889033 + 29 0.001483018799522 0.003614915688091 0.002238630791387 + 29 0.003068059921081 -0.001797519355617 0.000157750625749 + 29 0.003818286642565 -0.000560962457699 0.002631084830858 + 29 -0.004103279952377 -0.002684092709383 -0.001024024725374 + 29 -0.002340540881818 0.001991111337018 -0.002497400103711 + 29 -0.002405622067449 0.002977041640645 0.003328558589729 + 29 0.001491656181475 -0.000786408820605 -0.002609410193264 + 29 0.001559421931928 0.002695958911345 0.001125046350634 + 29 -0.000659995798949 0.002849191106504 -0.002962191719028 + 29 0.002856521888380 -0.000455948706924 -0.002652879610614 + 29 0.000220728742552 0.001471151483345 0.003071929284659 + 29 -0.001089816545019 0.002727892250768 -0.001167913223590 + 29 -0.001950458535689 0.002342073362463 0.002575797303597 + 29 0.002960032895180 -0.002200196639771 -0.001125823237747 + 29 0.002125466175868 -0.003545448958593 -0.000438767460555 + 29 -0.000731679193796 0.001920744069669 0.002532171908708 + 29 0.000117059036031 0.001621252901204 0.002309165083864 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459070E+06 + 29 0.1661392103E+03 -0.1678652698E+04 0.1899890712E+02 + 29 0.1661846746E+03 -0.1678497766E+04 0.1900023529E+02 + 29 0.1661825355E+03 -0.1678440029E+04 0.1900020479E+02 + 29 0.1662076171E+03 -0.1678339513E+04 0.1900102115E+02 + 29 0.1662253219E+03 -0.1678332890E+04 0.1900072863E+02 + 29 0.1662179949E+03 -0.1678262026E+04 0.1900146238E+02 + 29 0.1661507507E+03 -0.1678623931E+04 0.1900059802E+02 + 29 0.1661537585E+03 -0.1678714193E+04 0.1899746663E+02 + 29 0.1661772757E+03 -0.1678502387E+04 0.1899929886E+02 + 29 0.1661444648E+03 -0.1678865818E+04 0.1899632681E+02 + 29 0.1662324808E+03 -0.1678208785E+04 0.1900197572E+02 + 29 0.1661672137E+03 -0.1678561364E+04 0.1899997078E+02 + 29 0.1661959466E+03 -0.1678333396E+04 0.1900088397E+02 + 29 0.1661828968E+03 -0.1678300530E+04 0.1900117207E+02 + 29 0.1661745247E+03 -0.1678473331E+04 0.1899933474E+02 + 29 0.1662492514E+03 -0.1678253297E+04 0.1900210108E+02 + 29 0.1662059304E+03 -0.1678386649E+04 0.1900061896E+02 + 29 0.1661266206E+03 -0.1678649800E+04 0.1900075908E+02 + 29 0.1661447782E+03 -0.1678661948E+04 0.1899811906E+02 + 29 0.1662110834E+03 -0.1678322263E+04 0.1899984060E+02 + 29 0.1661857860E+03 -0.1678365068E+04 0.1900001506E+02 + 29 0.1661833480E+03 -0.1678603087E+04 0.1899782491E+02 + 29 0.1661311092E+03 -0.1678829648E+04 0.1899792198E+02 + 29 0.1661543843E+03 -0.1678414625E+04 0.1900093672E+02 + 29 0.1661374893E+03 -0.1678850227E+04 0.1899594891E+02 + 29 0.1662143264E+03 -0.1678290973E+04 0.1900131137E+02 + 29 0.1662530692E+03 -0.1678167635E+04 0.1900193454E+02 + 29 0.1661697722E+03 -0.1678640017E+04 0.1899798932E+02 + 29 0.1661867201E+03 -0.1678226536E+04 0.1900262308E+02 + 29 0.1661277377E+03 -0.1678700860E+04 0.1899764529E+02 + 29 0.1662072158E+03 -0.1678304107E+04 0.1900060634E+02 + 29 0.1661387181E+03 -0.1678671647E+04 0.1899887605E+02 + 29 0.1661772960E+03 -0.1678509087E+04 0.1900080222E+02 + 29 0.1661652588E+03 -0.1678375292E+04 0.1900222589E+02 + 29 0.1661717244E+03 -0.1678419221E+04 0.1899948444E+02 + 29 0.1661928160E+03 -0.1678391442E+04 0.1899930933E+02 + 29 0.1662272830E+03 -0.1678429436E+04 0.1899898260E+02 + 29 0.1662884708E+03 -0.1678172474E+04 0.1900209893E+02 + 29 0.1662059420E+03 -0.1678325717E+04 0.1900013523E+02 + 29 0.1661649058E+03 -0.1678408692E+04 0.1900073314E+02 + 29 0.1661642231E+03 -0.1678536350E+04 0.1900130186E+02 + 29 0.1662154251E+03 -0.1678306316E+04 0.1900042368E+02 + 29 0.1661796080E+03 -0.1678472948E+04 0.1899887853E+02 + 29 0.1662191795E+03 -0.1678257112E+04 0.1900170366E+02 + 29 0.1661745772E+03 -0.1678503180E+04 0.1899925063E+02 + 29 0.1662123324E+03 -0.1678348008E+04 0.1900097584E+02 + 29 0.1661688233E+03 -0.1678490103E+04 0.1900018958E+02 + 29 0.1661471506E+03 -0.1678629608E+04 0.1899858246E+02 + 29 0.1662553269E+03 -0.1678080717E+04 0.1900151235E+02 + 29 0.1661841959E+03 -0.1678461683E+04 0.1899939073E+02 + 29 0.1661987847E+03 -0.1678432587E+04 0.1899822796E+02 + 29 0.1662149855E+03 -0.1678216196E+04 0.1900180905E+02 + 29 0.1661644397E+03 -0.1678370006E+04 0.1900015231E+02 + 29 0.1661118446E+03 -0.1678670618E+04 0.1899848358E+02 + 29 0.1661544098E+03 -0.1678507975E+04 0.1900002579E+02 + 29 0.1661962836E+03 -0.1678305879E+04 0.1900139052E+02 + 29 0.1662282732E+03 -0.1678177250E+04 0.1900142686E+02 + 29 0.1661451892E+03 -0.1678502572E+04 0.1899927423E+02 + 29 0.1661595555E+03 -0.1678702576E+04 0.1899872455E+02 + 29 0.1661303909E+03 -0.1678554072E+04 0.1900061200E+02 + 29 0.1662012026E+03 -0.1678433614E+04 0.1899970627E+02 + 29 0.1661561591E+03 -0.1678491939E+04 0.1899891084E+02 + 29 0.1661957921E+03 -0.1678349406E+04 0.1900176837E+02 + 29 0.1662034412E+03 -0.1678475957E+04 0.1899898504E+02 + 29 0.1661585177E+03 -0.1678539420E+04 0.1899954116E+02 + 29 0.1662042062E+03 -0.1678314561E+04 0.1899997921E+02 + 29 0.1661825440E+03 -0.1678225707E+04 0.1900258363E+02 + 29 0.1661888085E+03 -0.1678445582E+04 0.1899927238E+02 + 29 0.1661383381E+03 -0.1678779771E+04 0.1899762947E+02 + 29 0.1662137025E+03 -0.1678248760E+04 0.1900218877E+02 + 29 0.1662017810E+03 -0.1678434512E+04 0.1899892553E+02 + 29 0.1661884719E+03 -0.1678492329E+04 0.1899969932E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2200000000E+02, Etot,Ep,Ek (eV) = -0.3576794689E+06 -0.3576806013E+06 0.1132326680E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2200000000E+02 0.12167E+03 0.50000E+03 0.43205E+03 0.10000E+03 0.95051E+04 + TOTAL MOMENTUM + 0.55026E+00 -0.51990E+00 0.23249E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.3688601302E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730627E+03 -0.836873E+00 -0.109015E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.836904E+00 0.730568E+03 -0.254318E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.109022E+00 -0.254316E+00 0.731008E+03 + Pressure Internal(Hartree/bohr^3) + -0.4654744186E-02 0.5331726689E-05 0.6945450846E-06 + 0.5331726689E-05 -0.4654370920E-02 0.1620226996E-05 + 0.6945450846E-06 0.1620226996E-05 -0.4657171766E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997552587332140 0.998669882061294 0.006575358341546 1 1 1 + 29 0.164097415980961 0.173348783244480 0.993258084729338 1 1 1 + 29 0.160132202487814 0.995962452041577 0.250657112271289 1 1 1 + 29 0.005321722367731 0.162278951276700 0.257972111946655 1 1 1 + 29 0.993862562726953 0.001924508973172 0.488266820339062 1 1 1 + 29 0.162291034527053 0.162426716138791 0.496203999286085 1 1 1 + 29 0.171966535585977 0.996838202118003 0.741103013285143 1 1 1 + 29 0.003589182557986 0.168148968480973 0.740411582090571 1 1 1 + 29 0.997478722036288 0.328173720904213 0.002186699301086 1 1 1 + 29 0.159181638335542 0.493390981671388 0.010012867924503 1 1 1 + 29 0.173406270186031 0.333889265636580 0.261018008066800 1 1 1 + 29 0.003718204957572 0.505682903563711 0.253518723988132 1 1 1 + 29 0.001218563246206 0.334804826415063 0.509037311869462 1 1 1 + 29 0.163434496052521 0.496897822814258 0.507800444267739 1 1 1 + 29 0.173695595096440 0.334428498735566 0.744291722613628 1 1 1 + 29 0.993702606297432 0.492750661309782 0.750536927781795 1 1 1 + 29 0.998699713026702 0.673237872244749 0.994789594489638 1 1 1 + 29 0.162765712137593 0.828450598998515 0.996284131896182 1 1 1 + 29 0.169801621025082 0.665730656926222 0.259792141099193 1 1 1 + 29 0.996043449639473 0.831874615203466 0.255669939441807 1 1 1 + 29 0.997122843955348 0.664214651618374 0.505843986423121 1 1 1 + 29 0.174002440825765 0.834615335992966 0.497116261292965 1 1 1 + 29 0.159092827450612 0.663623595104083 0.758279543876268 1 1 1 + 29 0.998147266722783 0.837522157570412 0.741015147592026 1 1 1 + 29 0.336466562762024 0.007190920763951 0.004640247938762 1 1 1 + 29 0.505885282522910 0.161396626617152 0.987836178901105 1 1 1 + 29 0.505417249043966 0.993498838287719 0.242018340767328 1 1 1 + 29 0.327086227055041 0.169774111627617 0.256993914863523 1 1 1 + 29 0.335817830879734 0.000121633736987 0.501007665927384 1 1 1 + 29 0.507108322233357 0.170715773231706 0.495435666986468 1 1 1 + 29 0.505879364642588 0.995851301355446 0.740181401952547 1 1 1 + 29 0.335388123145462 0.160319284461101 0.753425077249822 1 1 1 + 29 0.327924608127967 0.325270975604089 0.010147941996124 1 1 1 + 29 0.501164401915457 0.496790313799855 0.006655016210311 1 1 1 + 29 0.503701406169830 0.332351643462751 0.239172507705170 1 1 1 + 29 0.332202139710881 0.501295687994209 0.256289478802510 1 1 1 + 29 0.336996761567772 0.339341048058098 0.494520279539632 1 1 1 + 29 0.495068662701075 0.492474239785270 0.508161062008674 1 1 1 + 29 0.504372627345268 0.338053778208109 0.752043657052441 1 1 1 + 29 0.338319558954723 0.498058842403759 0.757948356830413 1 1 1 + 29 0.339316723891481 0.671774224954767 0.010317168406320 1 1 1 + 29 0.503431775540841 0.833379362888538 0.010770853368910 1 1 1 + 29 0.495457237824795 0.668262348310314 0.254975279474956 1 1 1 + 29 0.335546871804558 0.836495112172543 0.260564529169730 1 1 1 + 29 0.337983511780449 0.661458736651971 0.506638621672155 1 1 1 + 29 0.496057625186153 0.838133227677786 0.494634200690177 1 1 1 + 29 0.494102190835222 0.661381517588176 0.758789134674422 1 1 1 + 29 0.339729936670840 0.834595415590857 0.752681939598731 1 1 1 + 29 0.661364350678005 0.001445622135711 0.990117092091587 1 1 1 + 29 0.832981325406403 0.164764612009595 0.006722230446126 1 1 1 + 29 0.830276648518719 0.003614332513569 0.240212423445828 1 1 1 + 29 0.659646130261385 0.166989887462341 0.246601298359038 1 1 1 + 29 0.670246017909373 0.003677458568429 0.495878246678637 1 1 1 + 29 0.831804373426631 0.166746019278858 0.500822254032778 1 1 1 + 29 0.825789190653896 0.993584478452024 0.745722884221609 1 1 1 + 29 0.667598010035215 0.172922723806414 0.758229936379889 1 1 1 + 29 0.671947031686152 0.328353353630771 0.002243738790964 1 1 1 + 29 0.840300279502848 0.498303580841297 0.005628062741721 1 1 1 + 29 0.825610025056573 0.328403725486252 0.243973857535114 1 1 1 + 29 0.662021471321468 0.503478349099794 0.242764227930524 1 1 1 + 29 0.660562636243266 0.338257605205041 0.510577469160450 1 1 1 + 29 0.836611722198571 0.499165618598655 0.495275293301236 1 1 1 + 29 0.837836241876594 0.339214048396736 0.752814173232862 1 1 1 + 29 0.664243940517843 0.504734117646126 0.740021256531096 1 1 1 + 29 0.672450472736303 0.665879226252867 0.991900831542500 1 1 1 + 29 0.834627570782246 0.834912022627166 0.008252455458708 1 1 1 + 29 0.831700688567059 0.672425971989683 0.247938214054852 1 1 1 + 29 0.661332885107538 0.838646232785091 0.256230916270566 1 1 1 + 29 0.673351564683284 0.662000456028325 0.496980432639932 1 1 1 + 29 0.838938080397514 0.826258009366976 0.499086466819037 1 1 1 + 29 0.831474149642272 0.670435579464509 0.756615662473820 1 1 1 + 29 0.667722117905522 0.838368652914531 0.758325425240650 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002447412667861 -0.001330117938706 0.006575358341546 1 1 1 + 29 0.164097415980961 0.173348783244480 -0.006741915270662 1 1 1 + 29 0.160132202487814 -0.004037547958424 0.250657112271289 1 1 1 + 29 0.005321722367731 0.162278951276700 0.257972111946655 1 1 1 + 29 -0.006137437273046 0.001924508973171 0.488266820339061 1 1 1 + 29 0.162291034527053 0.162426716138791 0.496203999286085 1 1 1 + 29 0.171966535585977 -0.003161797881997 0.741103013285144 1 1 1 + 29 0.003589182557986 0.168148968480974 0.740411582090571 1 1 1 + 29 -0.002521277963711 0.328173720904213 0.002186699301086 1 1 1 + 29 0.159181638335542 0.493390981671388 0.010012867924503 1 1 1 + 29 0.173406270186030 0.333889265636580 0.261018008066800 1 1 1 + 29 0.003718204957572 0.505682903563711 0.253518723988132 1 1 1 + 29 0.001218563246205 0.334804826415063 0.509037311869462 1 1 1 + 29 0.163434496052521 0.496897822814257 0.507800444267739 1 1 1 + 29 0.173695595096440 0.334428498735565 0.744291722613628 1 1 1 + 29 -0.006297393702567 0.492750661309782 0.750536927781796 1 1 1 + 29 -0.001300286973298 0.673237872244749 -0.005210405510361 1 1 1 + 29 0.162765712137593 0.828450598998515 -0.003715868103818 1 1 1 + 29 0.169801621025082 0.665730656926223 0.259792141099193 1 1 1 + 29 -0.003956550360527 0.831874615203466 0.255669939441807 1 1 1 + 29 -0.002877156044652 0.664214651618374 0.505843986423120 1 1 1 + 29 0.174002440825766 0.834615335992965 0.497116261292965 1 1 1 + 29 0.159092827450612 0.663623595104083 0.758279543876267 1 1 1 + 29 -0.001852733277217 0.837522157570412 0.741015147592025 1 1 1 + 29 0.336466562762023 0.007190920763951 0.004640247938762 1 1 1 + 29 0.505885282522911 0.161396626617153 -0.012163821098895 1 1 1 + 29 0.505417249043966 -0.006501161712280 0.242018340767328 1 1 1 + 29 0.327086227055041 0.169774111627618 0.256993914863523 1 1 1 + 29 0.335817830879734 0.000121633736987 0.501007665927385 1 1 1 + 29 0.507108322233357 0.170715773231706 0.495435666986468 1 1 1 + 29 0.505879364642588 -0.004148698644554 0.740181401952547 1 1 1 + 29 0.335388123145462 0.160319284461101 0.753425077249823 1 1 1 + 29 0.327924608127967 0.325270975604089 0.010147941996124 1 1 1 + 29 0.501164401915456 0.496790313799855 0.006655016210310 1 1 1 + 29 0.503701406169829 0.332351643462751 0.239172507705170 1 1 1 + 29 0.332202139710881 0.501295687994209 0.256289478802510 1 1 1 + 29 0.336996761567772 0.339341048058098 0.494520279539633 1 1 1 + 29 0.495068662701075 0.492474239785269 0.508161062008674 1 1 1 + 29 0.504372627345269 0.338053778208109 0.752043657052441 1 1 1 + 29 0.338319558954723 0.498058842403759 0.757948356830413 1 1 1 + 29 0.339316723891480 0.671774224954767 0.010317168406320 1 1 1 + 29 0.503431775540841 0.833379362888537 0.010770853368910 1 1 1 + 29 0.495457237824795 0.668262348310314 0.254975279474956 1 1 1 + 29 0.335546871804558 0.836495112172543 0.260564529169729 1 1 1 + 29 0.337983511780449 0.661458736651971 0.506638621672154 1 1 1 + 29 0.496057625186154 0.838133227677786 0.494634200690177 1 1 1 + 29 0.494102190835222 0.661381517588176 0.758789134674422 1 1 1 + 29 0.339729936670841 0.834595415590858 0.752681939598732 1 1 1 + 29 0.661364350678005 0.001445622135710 -0.009882907908413 1 1 1 + 29 0.832981325406403 0.164764612009595 0.006722230446126 1 1 1 + 29 0.830276648518718 0.003614332513569 0.240212423445827 1 1 1 + 29 0.659646130261385 0.166989887462341 0.246601298359038 1 1 1 + 29 0.670246017909373 0.003677458568429 0.495878246678638 1 1 1 + 29 0.831804373426631 0.166746019278858 0.500822254032779 1 1 1 + 29 0.825789190653897 -0.006415521547975 0.745722884221608 1 1 1 + 29 0.667598010035214 0.172922723806413 0.758229936379889 1 1 1 + 29 0.671947031686152 0.328353353630772 0.002243738790963 1 1 1 + 29 0.840300279502849 0.498303580841298 0.005628062741721 1 1 1 + 29 0.825610025056574 0.328403725486253 0.243973857535114 1 1 1 + 29 0.662021471321468 0.503478349099794 0.242764227930524 1 1 1 + 29 0.660562636243266 0.338257605205041 0.510577469160449 1 1 1 + 29 0.836611722198571 0.499165618598655 0.495275293301235 1 1 1 + 29 0.837836241876594 0.339214048396736 0.752814173232862 1 1 1 + 29 0.664243940517844 0.504734117646127 0.740021256531096 1 1 1 + 29 0.672450472736303 0.665879226252867 -0.008099168457500 1 1 1 + 29 0.834627570782246 0.834912022627165 0.008252455458708 1 1 1 + 29 0.831700688567059 0.672425971989683 0.247938214054853 1 1 1 + 29 0.661332885107538 0.838646232785092 0.256230916270565 1 1 1 + 29 0.673351564683284 0.662000456028325 0.496980432639932 1 1 1 + 29 0.838938080397514 0.826258009366976 0.499086466819037 1 1 1 + 29 0.831474149642272 0.670435579464509 0.756615662473820 1 1 1 + 29 0.667722117905521 0.838368652914531 0.758325425240650 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.302493897800451 -0.148472183728757 0.697613901760029 + 29 0.088667986291193 0.767799443002633 -0.304399050054381 + 29 -0.734402447308538 -0.061507940920643 0.286636293700264 + 29 0.505707273381762 -0.774318074787567 0.559721363237931 + 29 -0.092971225904551 0.391515362722294 -0.757215765603166 + 29 -0.584787422409969 -0.208071291245407 -0.436012048255208 + 29 0.509349162974260 -0.137409030126286 -0.574284967881453 + 29 0.390914434077398 0.435685473490197 -0.537402642761417 + 29 -0.227270440401333 -0.083005398673171 -0.234454375264860 + 29 -0.496008288332705 -0.384633458256933 0.465258922029797 + 29 0.973796739664826 -0.006209955978602 0.208674036981590 + 29 0.335452748000649 0.419702070735053 0.001859024981890 + 29 0.146533048575980 0.241255284783019 0.846061325576804 + 29 -0.315869086824660 -0.499312500648982 0.025004624186501 + 29 0.211129492056338 0.181855254070399 -0.278512090315269 + 29 -0.629652748735447 -0.742148989337135 -0.283502306292567 + 29 0.063323809139948 0.527816738313347 -0.403202801560426 + 29 -0.424811843538268 -0.537419581642381 -0.266927214726121 + 29 0.145743709672845 -0.206358248577807 0.308682418376135 + 29 -0.512085713761129 0.115667637347559 0.173159128724355 + 29 -0.379784145079483 -0.064898216454328 0.048749310657073 + 29 0.552798133316700 0.348801982448262 -0.404269190564096 + 29 -0.669966909345515 0.097466205603337 0.368313163949297 + 29 -0.265948115565620 -0.054900056232445 -0.308201824600986 + 29 0.362384750818502 0.608971290879603 0.000999756508006 + 29 0.652590369636462 -0.535258990105686 -0.472387463618792 + 29 0.569421957597647 -1.040437451008159 -0.525697472316373 + 29 -0.615493065037929 0.604856390949434 0.078902291021143 + 29 -0.066362751704534 -0.428338456903920 0.261194840109286 + 29 0.663187290539787 0.279940962928374 -0.300517175139111 + 29 0.351694114693860 -0.421905232456194 -0.225273221815937 + 29 -0.088227103003153 -0.586954648741888 0.488772409719758 + 29 -0.634417457612844 -0.594797520258972 0.556347908022552 + 29 0.128020204527907 -0.219154777250076 0.246246163976687 + 29 0.350870555000051 0.031861338335632 -0.411353458222465 + 29 -0.119915737915711 0.051056226501931 0.446412989075143 + 29 0.028919359752391 0.763821889685412 -0.528584831825398 + 29 -0.491574609967201 -0.826136695708625 0.696342900164616 + 29 0.551633834056040 0.592599063716809 -0.494114225344017 + 29 0.744276951663481 -0.041839839857273 -0.316421231961943 + 29 0.697592961751619 0.360653683835717 0.279585156838417 + 29 0.258988356323313 0.180861672694945 0.704409597262258 + 29 -0.604416950367260 0.244893798255983 -0.110359765827173 + 29 0.363824643816886 0.104122389207048 0.730872508051317 + 29 0.485730171732361 -0.312289295301041 -0.129240645842767 + 29 -0.613699629596874 0.594105601754580 -0.564893824828775 + 29 -0.682715258517264 -0.556580423705564 0.252620141185409 + 29 0.347312315311789 0.172999667933913 -0.181999800613239 + 29 -0.644723995062159 0.114888917793992 -0.508455184503297 + 29 -0.235282407547483 0.115714660335924 0.623130531957981 + 29 0.149914206081549 0.223026224514677 -0.550949923991269 + 29 -0.504027527789728 0.178556869924559 -0.107259155598607 + 29 0.131855791579015 0.224731153747517 -0.117606115663057 + 29 0.132211005800464 -0.356049392445486 -0.002710855647104 + 29 -0.726686313059881 -0.665578234595489 -0.184115299683763 + 29 -0.350398719010917 0.371113413049108 0.740895806134544 + 29 0.308157589421767 -0.747590960660898 0.369735765319801 + 29 0.483464983389009 -0.271066034905397 -0.013775708184243 + 29 -0.570741152985112 -0.352742712410159 -0.773600948969236 + 29 -0.433529331623457 0.211537700425772 -0.404826350352144 + 29 -0.834431620348678 0.230095872757273 0.727543430011732 + 29 0.363254012517312 0.087379422543082 0.144581904205414 + 29 0.717408874216741 0.654761477747945 0.095581292189836 + 29 -0.441265105252118 0.208176886558215 -0.741895405890796 + 29 0.541184873031103 -0.032467757603240 -0.497466161692543 + 29 0.305570483300276 -0.147450430195717 0.382568093637855 + 29 -0.034472060904969 0.604607115532211 0.074750029291569 + 29 -0.810436732033745 0.631417790873647 0.160467231046401 + 29 0.723043715424415 -0.465085218835348 -0.101783081180136 + 29 0.809022388501932 -0.624894967708477 -0.017373125133505 + 29 -0.266973767636838 0.320862698662228 0.280220369338169 + 29 0.254431476162696 0.846227714019889 0.684100634973027 + Velocity (bohr/fs) + 29 -0.000956986928677 -0.000534974899914 0.001239629667883 + 29 -0.002163632318112 0.002827477948569 -0.002462652894536 + 29 -0.002810302325760 -0.002770778431607 -0.000506119247818 + 29 0.002569718012330 -0.001096240788795 0.002440503462034 + 29 -0.004205315327715 0.000328815766758 -0.003679713952553 + 29 -0.001592889930321 -0.002493264065347 -0.000692746416544 + 29 0.002449408187863 -0.001938590218794 -0.002799579238245 + 29 0.001534387312105 -0.000153970051885 -0.003219414055761 + 29 -0.001146540710535 -0.003580204401056 0.001737154067685 + 29 -0.004117298340735 -0.003741603736395 0.003621157140600 + 29 0.002285145709995 0.000409474725124 0.004822895481922 + 29 0.001772606813574 0.002950234185448 0.001686137454951 + 29 0.000456920886393 0.000440656743795 0.002059964900392 + 29 -0.001540359456715 -0.000936306984067 0.003770218263325 + 29 0.004600259650408 0.000356903946667 -0.002059145525414 + 29 -0.002971786809725 -0.003344814490573 0.001038237813682 + 29 -0.001077352041917 0.003382849114778 -0.001464749531782 + 29 -0.001666703938950 -0.002114201912152 -0.001066689782745 + 29 0.001889818893588 -0.000116263925645 0.003941494343883 + 29 -0.001533627934269 -0.001401125917720 0.002341832229592 + 29 -0.001059533555902 -0.001601162500254 0.002712222160442 + 29 0.003852303226522 -0.000023776781880 -0.000346932899440 + 29 -0.003691750036032 -0.002469297069953 0.003057054475997 + 29 -0.000666331601893 0.003269413203744 -0.003623431237107 + 29 0.001302537843203 0.003593695545443 0.002269543677028 + 29 0.002521053215260 -0.002445161302198 -0.004629432628431 + 29 0.002404502349893 -0.001940683051001 -0.002505923241896 + 29 -0.002836697296351 0.000611015604500 0.003183925423112 + 29 0.002020598510178 0.001287190970488 -0.000249277381828 + 29 0.003402225811952 0.002197301237383 -0.001469720045177 + 29 0.003359558446319 -0.001957911017180 -0.004209101727883 + 29 0.001788350396881 -0.003030619455242 0.000281253238896 + 29 -0.002213393381537 -0.004313701424010 0.003431174000179 + 29 0.000524119072788 -0.001833623622667 0.002607212629418 + 29 0.001767543621967 -0.000803567079983 -0.004245664040132 + 29 -0.000490936197331 0.000815245005802 0.001888928541910 + 29 0.002598590025868 0.002308333417364 -0.001235484890521 + 29 -0.002279000555477 -0.003314638993881 0.002063180139878 + 29 0.001652758948165 0.001858447274958 0.002353265198716 + 29 0.001626060235891 -0.001291923893685 0.004790057056286 + 29 0.002465803331298 0.002731341659278 0.004265297098509 + 29 0.001809666594000 -0.000429874059191 0.003378395357274 + 29 -0.001658526923909 0.000492047093906 0.002707289672593 + 29 0.000583309337247 0.002065917523978 0.003199464509270 + 29 0.002087890736429 -0.003021593154744 0.003605106524330 + 29 -0.001171574269671 0.001868260548640 -0.001036503453498 + 29 -0.002417563723578 -0.002294492094777 0.003529445403277 + 29 0.003743455331390 0.000403691866577 0.001819988770643 + 29 -0.002174548784672 0.000757832060777 -0.003469908911655 + 29 0.000409865492548 -0.001733357849063 0.001577894719760 + 29 -0.002700959969514 0.002020673932926 -0.003325012072692 + 29 -0.003838781742454 -0.000226541356151 -0.001309227521045 + 29 0.002322581035133 0.002075900782535 -0.001683784465122 + 29 -0.001525341114802 0.001030013675199 0.000414608817011 + 29 -0.003552926639896 -0.002883375842559 -0.001567485105982 + 29 0.001625649082452 0.003609253134234 0.002087828449299 + 29 0.003065218008303 -0.001632068758621 0.000054994032570 + 29 0.003785560050876 -0.000498191207266 0.002708047384670 + 29 -0.004052744350876 -0.002657343613738 -0.000829061554676 + 29 -0.002281345567156 0.001986079969199 -0.002450624850594 + 29 -0.002232185696048 0.002994033236962 0.003211909636454 + 29 0.001428584187796 -0.000833611492900 -0.002724475006991 + 29 0.001395854580638 0.002582603910083 0.001129141206224 + 29 -0.000550789987173 0.002868747436004 -0.002830712633231 + 29 0.002780478799244 -0.000459147926012 -0.002583349390527 + 29 0.000138936897167 0.001554882060112 0.003047848749016 + 29 -0.001110320174727 0.002630048743031 -0.001222453052486 + 29 -0.001771304104788 0.002225722484340 0.002601647296432 + 29 0.002833522778235 -0.002127382302236 -0.001127541547385 + 29 0.001951797358247 -0.003463873903518 -0.000446253845885 + 29 -0.000675355916645 0.001881807562138 0.002522680616051 + 29 0.000046757083469 0.001422536172799 0.002176145894057 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459079E+06 + 29 0.1661394755E+03 -0.1678665603E+04 0.1899894333E+02 + 29 0.1661858805E+03 -0.1678495341E+04 0.1900019404E+02 + 29 0.1661831733E+03 -0.1678437177E+04 0.1900018873E+02 + 29 0.1662095634E+03 -0.1678343797E+04 0.1900106955E+02 + 29 0.1662269185E+03 -0.1678320558E+04 0.1900064713E+02 + 29 0.1662199967E+03 -0.1678250901E+04 0.1900149630E+02 + 29 0.1661509800E+03 -0.1678618708E+04 0.1900054960E+02 + 29 0.1661545930E+03 -0.1678724318E+04 0.1899741251E+02 + 29 0.1661782419E+03 -0.1678500631E+04 0.1899929355E+02 + 29 0.1661447942E+03 -0.1678855366E+04 0.1899604324E+02 + 29 0.1662345389E+03 -0.1678196424E+04 0.1900194316E+02 + 29 0.1661686559E+03 -0.1678564983E+04 0.1900002566E+02 + 29 0.1661971623E+03 -0.1678330296E+04 0.1900090120E+02 + 29 0.1661838176E+03 -0.1678290773E+04 0.1900118323E+02 + 29 0.1661752679E+03 -0.1678474177E+04 0.1899929692E+02 + 29 0.1662520887E+03 -0.1678244377E+04 0.1900209656E+02 + 29 0.1662079946E+03 -0.1678393361E+04 0.1900068975E+02 + 29 0.1661265100E+03 -0.1678653331E+04 0.1900078119E+02 + 29 0.1661449506E+03 -0.1678670024E+04 0.1899810048E+02 + 29 0.1662127242E+03 -0.1678330577E+04 0.1899990951E+02 + 29 0.1661868548E+03 -0.1678368602E+04 0.1900007107E+02 + 29 0.1661849955E+03 -0.1678616311E+04 0.1899784294E+02 + 29 0.1661317028E+03 -0.1678832220E+04 0.1899781510E+02 + 29 0.1661546792E+03 -0.1678429184E+04 0.1900103579E+02 + 29 0.1661378363E+03 -0.1678860867E+04 0.1899583133E+02 + 29 0.1662165582E+03 -0.1678274076E+04 0.1900125648E+02 + 29 0.1662563663E+03 -0.1678157033E+04 0.1900192391E+02 + 29 0.1661714822E+03 -0.1678650249E+04 0.1899799872E+02 + 29 0.1661878055E+03 -0.1678225722E+04 0.1900275559E+02 + 29 0.1661278151E+03 -0.1678703555E+04 0.1899756041E+02 + 29 0.1662089639E+03 -0.1678300737E+04 0.1900061684E+02 + 29 0.1661388999E+03 -0.1678677254E+04 0.1899889115E+02 + 29 0.1661779060E+03 -0.1678483272E+04 0.1900057651E+02 + 29 0.1661666834E+03 -0.1678381960E+04 0.1900237911E+02 + 29 0.1661725117E+03 -0.1678416201E+04 0.1899944392E+02 + 29 0.1661937523E+03 -0.1678393951E+04 0.1899933275E+02 + 29 0.1662303137E+03 -0.1678431417E+04 0.1899898293E+02 + 29 0.1662921797E+03 -0.1678156949E+04 0.1900202540E+02 + 29 0.1662072729E+03 -0.1678321148E+04 0.1900011356E+02 + 29 0.1661657770E+03 -0.1678417753E+04 0.1900079484E+02 + 29 0.1661651061E+03 -0.1678535007E+04 0.1900127689E+02 + 29 0.1662170699E+03 -0.1678305755E+04 0.1900043843E+02 + 29 0.1661804475E+03 -0.1678470060E+04 0.1899885534E+02 + 29 0.1662215235E+03 -0.1678262319E+04 0.1900178824E+02 + 29 0.1661751255E+03 -0.1678503286E+04 0.1899920049E+02 + 29 0.1662145000E+03 -0.1678346018E+04 0.1900099649E+02 + 29 0.1661697621E+03 -0.1678474044E+04 0.1900007504E+02 + 29 0.1661470138E+03 -0.1678642074E+04 0.1899857826E+02 + 29 0.1662581448E+03 -0.1678063677E+04 0.1900151610E+02 + 29 0.1661858366E+03 -0.1678468543E+04 0.1899946569E+02 + 29 0.1662005578E+03 -0.1678431808E+04 0.1899821018E+02 + 29 0.1662169610E+03 -0.1678208011E+04 0.1900186674E+02 + 29 0.1661653310E+03 -0.1678365904E+04 0.1900018549E+02 + 29 0.1661114843E+03 -0.1678690259E+04 0.1899861178E+02 + 29 0.1661551617E+03 -0.1678495640E+04 0.1899991709E+02 + 29 0.1661978285E+03 -0.1678300447E+04 0.1900145040E+02 + 29 0.1662308578E+03 -0.1678171972E+04 0.1900147871E+02 + 29 0.1661451146E+03 -0.1678503291E+04 0.1899925728E+02 + 29 0.1661605330E+03 -0.1678694894E+04 0.1899859234E+02 + 29 0.1661305432E+03 -0.1678559743E+04 0.1900066311E+02 + 29 0.1662028639E+03 -0.1678417643E+04 0.1899957617E+02 + 29 0.1661564528E+03 -0.1678506167E+04 0.1899898702E+02 + 29 0.1661973145E+03 -0.1678347582E+04 0.1900184505E+02 + 29 0.1662051717E+03 -0.1678477471E+04 0.1899897062E+02 + 29 0.1661593947E+03 -0.1678534360E+04 0.1899951588E+02 + 29 0.1662056726E+03 -0.1678321017E+04 0.1900005440E+02 + 29 0.1661838260E+03 -0.1678227954E+04 0.1900272911E+02 + 29 0.1661904736E+03 -0.1678447251E+04 0.1899930791E+02 + 29 0.1661391021E+03 -0.1678783955E+04 0.1899758432E+02 + 29 0.1662159095E+03 -0.1678239092E+04 0.1900223685E+02 + 29 0.1662033669E+03 -0.1678443795E+04 0.1899898580E+02 + 29 0.1661904627E+03 -0.1678490711E+04 0.1899972617E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2300000000E+02, Etot,Ep,Ek (eV) = -0.3576793847E+06 -0.3576805115E+06 0.1126812325E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2300000000E+02 0.12108E+03 0.50000E+03 0.41853E+03 0.10000E+03 0.96261E+04 + TOTAL MOMENTUM + 0.57108E+00 -0.53954E+00 0.24134E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.4623560809E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730339E+03 -0.874040E+00 -0.100977E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.874021E+00 0.730277E+03 -0.245897E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.100975E+00 -0.245893E+00 0.730740E+03 + Pressure Internal(Hartree/bohr^3) + -0.4652914508E-02 0.5568355024E-05 0.6433058998E-06 + 0.5568355024E-05 -0.4652514688E-02 0.1566570518E-05 + 0.6433058998E-06 0.1566570518E-05 -0.4655468510E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997507226455336 0.998644380269487 0.006660290174131 1 1 1 + 29 0.163989461662675 0.173483684873485 0.993078022493385 1 1 1 + 29 0.159997919533772 0.995825427527179 0.250616445913462 1 1 1 + 29 0.005445668434233 0.162229979391287 0.258147849636469 1 1 1 + 29 0.993654592766277 0.001938085085464 0.488000939647887 1 1 1 + 29 0.162216100123050 0.162304482919619 0.496157020425830 1 1 1 + 29 0.172084487804731 0.996742991674083 0.740900708403436 1 1 1 + 29 0.003662569543522 0.168138285614686 0.740177649496351 1 1 1 + 29 0.997423431996068 0.327996692156674 0.002318423482288 1 1 1 + 29 0.158980851252460 0.493208053954949 0.010277451591491 1 1 1 + 29 0.173512827952287 0.333909622485996 0.261374706083328 1 1 1 + 29 0.003803797244906 0.505826327508142 0.253644174789677 1 1 1 + 29 0.001240206441398 0.334825000836818 0.509181731124030 1 1 1 + 29 0.163360288369736 0.496854863236649 0.508080734838171 1 1 1 + 29 0.173922331971023 0.334444933397270 0.744141415157027 1 1 1 + 29 0.993559580323913 0.492589916108446 0.750617157745849 1 1 1 + 29 0.998645824622425 0.673402002073928 0.994684824766148 1 1 1 + 29 0.162685997994122 0.828349472042079 0.996207554461616 1 1 1 + 29 0.169894353749621 0.665726331301008 0.260082203238275 1 1 1 + 29 0.995970947087986 0.831804299055727 0.255842386753411 1 1 1 + 29 0.997072936002977 0.664135673763182 0.506045299594604 1 1 1 + 29 0.174189685025969 0.834611718982308 0.497094682665494 1 1 1 + 29 0.158914366856061 0.663500415712986 0.758503167264494 1 1 1 + 29 0.998116069452324 0.837684732116006 0.740748748396517 1 1 1 + 29 0.336528647397756 0.007364943262166 0.004809120665217 1 1 1 + 29 0.506005787958389 0.161279066141915 0.987496641307549 1 1 1 + 29 0.505532553751190 0.993409834514446 0.241837378359656 1 1 1 + 29 0.326949803728456 0.169800196410863 0.257230012747588 1 1 1 + 29 0.335918533623921 0.000188482724390 0.500986378586832 1 1 1 + 29 0.507272467323695 0.170822821924165 0.495329451019940 1 1 1 + 29 0.506043569825471 0.995757120535009 0.739870552072904 1 1 1 + 29 0.335477457185365 0.160173041503997 0.753440882685717 1 1 1 + 29 0.327819238260285 0.325061135599389 0.010397433662286 1 1 1 + 29 0.501189508086647 0.496700881849187 0.006846445118831 1 1 1 + 29 0.503786639537633 0.332311557001731 0.238860887653142 1 1 1 + 29 0.332178623059328 0.501335774340445 0.256425359955181 1 1 1 + 29 0.337125471796236 0.339450223467815 0.494433884332395 1 1 1 + 29 0.494959039949214 0.492315578465234 0.508307289899340 1 1 1 + 29 0.504450763447374 0.338141831941916 0.752223949627706 1 1 1 + 29 0.338395024354103 0.497995044296686 0.758308115408587 1 1 1 + 29 0.339434173974909 0.671907202593834 0.010631630634000 1 1 1 + 29 0.503519740654900 0.833356773566015 0.011014865611292 1 1 1 + 29 0.495379184437733 0.668285046707113 0.255177893421791 1 1 1 + 29 0.335573266484322 0.836596871753161 0.260794949268352 1 1 1 + 29 0.338083694690288 0.661311022075512 0.506908242640376 1 1 1 + 29 0.496003793689993 0.838221757706109 0.494562992856877 1 1 1 + 29 0.493987029881950 0.661271580593303 0.759049122735719 1 1 1 + 29 0.339913217047787 0.834614233218223 0.752819277905783 1 1 1 + 29 0.661260979858587 0.001482414236089 0.989864216028483 1 1 1 + 29 0.833003302432612 0.164677813984030 0.006833114295040 1 1 1 + 29 0.830141610149504 0.003713016707402 0.239970775008082 1 1 1 + 29 0.659459216026561 0.166977401289643 0.246504999325698 1 1 1 + 29 0.670360316393339 0.003778870572705 0.495754184255848 1 1 1 + 29 0.831727779533817 0.166799604903374 0.500853134670968 1 1 1 + 29 0.825618013252144 0.993446089472165 0.745608173128901 1 1 1 + 29 0.667681104789577 0.173099180279487 0.758377531408216 1 1 1 + 29 0.672096939301933 0.328277613315977 0.002243955403083 1 1 1 + 29 0.840484697179979 0.498280760539224 0.005829720657049 1 1 1 + 29 0.825412962648320 0.328274363500996 0.243920273757363 1 1 1 + 29 0.661911326608154 0.503575397420208 0.242586113436286 1 1 1 + 29 0.660457731843697 0.338404526953048 0.510808850232533 1 1 1 + 29 0.836680053738004 0.499123653709045 0.495071041820874 1 1 1 + 29 0.837900474861864 0.339337592101818 0.752897193940727 1 1 1 + 29 0.664219700241489 0.504874977318427 0.739818391853764 1 1 1 + 29 0.672584626420323 0.665856675472706 0.991713811707970 1 1 1 + 29 0.834632327871605 0.834990188499172 0.008475244399320 1 1 1 + 29 0.831645848072703 0.672552219850752 0.247846464297040 1 1 1 + 29 0.661250676702409 0.838752235243971 0.256422830200176 1 1 1 + 29 0.673487078947102 0.661898169728681 0.496897595975730 1 1 1 + 29 0.839029252697501 0.826090538411022 0.499053441908797 1 1 1 + 29 0.831442511855917 0.670526691001604 0.756800444989592 1 1 1 + 29 0.667722659453408 0.838433309330629 0.758480187560761 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002492773544665 -0.001355619730513 0.006660290174131 1 1 1 + 29 0.163989461662675 0.173483684873485 -0.006921977506615 1 1 1 + 29 0.159997919533772 -0.004174572472821 0.250616445913461 1 1 1 + 29 0.005445668434233 0.162229979391287 0.258147849636469 1 1 1 + 29 -0.006345407233723 0.001938085085463 0.488000939647887 1 1 1 + 29 0.162216100123050 0.162304482919619 0.496157020425830 1 1 1 + 29 0.172084487804731 -0.003257008325917 0.740900708403437 1 1 1 + 29 0.003662569543522 0.168138285614687 0.740177649496351 1 1 1 + 29 -0.002576568003932 0.327996692156674 0.002318423482288 1 1 1 + 29 0.158980851252460 0.493208053954949 0.010277451591491 1 1 1 + 29 0.173512827952286 0.333909622485996 0.261374706083328 1 1 1 + 29 0.003803797244906 0.505826327508142 0.253644174789678 1 1 1 + 29 0.001240206441397 0.334825000836817 0.509181731124029 1 1 1 + 29 0.163360288369736 0.496854863236648 0.508080734838171 1 1 1 + 29 0.173922331971024 0.334444933397269 0.744141415157027 1 1 1 + 29 -0.006440419676086 0.492589916108445 0.750617157745850 1 1 1 + 29 -0.001354175377575 0.673402002073927 -0.005315175233851 1 1 1 + 29 0.162685997994122 0.828349472042079 -0.003792445538384 1 1 1 + 29 0.169894353749621 0.665726331301008 0.260082203238275 1 1 1 + 29 -0.004029052912014 0.831804299055728 0.255842386753411 1 1 1 + 29 -0.002927063997023 0.664135673763181 0.506045299594603 1 1 1 + 29 0.174189685025970 0.834611718982308 0.497094682665494 1 1 1 + 29 0.158914366856061 0.663500415712986 0.758503167264493 1 1 1 + 29 -0.001883930547676 0.837684732116006 0.740748748396516 1 1 1 + 29 0.336528647397756 0.007364943262167 0.004809120665216 1 1 1 + 29 0.506005787958390 0.161279066141915 -0.012503358692451 1 1 1 + 29 0.505532553751190 -0.006590165485553 0.241837378359656 1 1 1 + 29 0.326949803728456 0.169800196410863 0.257230012747588 1 1 1 + 29 0.335918533623920 0.000188482724390 0.500986378586832 1 1 1 + 29 0.507272467323695 0.170822821924165 0.495329451019940 1 1 1 + 29 0.506043569825471 -0.004242879464991 0.739870552072905 1 1 1 + 29 0.335477457185365 0.160173041503997 0.753440882685718 1 1 1 + 29 0.327819238260285 0.325061135599389 0.010397433662286 1 1 1 + 29 0.501189508086647 0.496700881849187 0.006846445118831 1 1 1 + 29 0.503786639537633 0.332311557001731 0.238860887653142 1 1 1 + 29 0.332178623059328 0.501335774340445 0.256425359955181 1 1 1 + 29 0.337125471796235 0.339450223467815 0.494433884332396 1 1 1 + 29 0.494959039949214 0.492315578465234 0.508307289899341 1 1 1 + 29 0.504450763447374 0.338141831941916 0.752223949627707 1 1 1 + 29 0.338395024354103 0.497995044296686 0.758308115408587 1 1 1 + 29 0.339434173974909 0.671907202593834 0.010631630634001 1 1 1 + 29 0.503519740654901 0.833356773566014 0.011014865611292 1 1 1 + 29 0.495379184437733 0.668285046707113 0.255177893421791 1 1 1 + 29 0.335573266484322 0.836596871753161 0.260794949268352 1 1 1 + 29 0.338083694690288 0.661311022075512 0.506908242640376 1 1 1 + 29 0.496003793689993 0.838221757706109 0.494562992856877 1 1 1 + 29 0.493987029881950 0.661271580593303 0.759049122735718 1 1 1 + 29 0.339913217047788 0.834614233218223 0.752819277905784 1 1 1 + 29 0.661260979858587 0.001482414236088 -0.010135783971517 1 1 1 + 29 0.833003302432612 0.164677813984030 0.006833114295041 1 1 1 + 29 0.830141610149503 0.003713016707401 0.239970775008081 1 1 1 + 29 0.659459216026561 0.166977401289643 0.246504999325698 1 1 1 + 29 0.670360316393338 0.003778870572705 0.495754184255848 1 1 1 + 29 0.831727779533818 0.166799604903373 0.500853134670969 1 1 1 + 29 0.825618013252145 -0.006553910527835 0.745608173128900 1 1 1 + 29 0.667681104789577 0.173099180279486 0.758377531408216 1 1 1 + 29 0.672096939301934 0.328277613315977 0.002243955403083 1 1 1 + 29 0.840484697179980 0.498280760539224 0.005829720657049 1 1 1 + 29 0.825412962648321 0.328274363500997 0.243920273757363 1 1 1 + 29 0.661911326608153 0.503575397420208 0.242586113436286 1 1 1 + 29 0.660457731843697 0.338404526953049 0.510808850232533 1 1 1 + 29 0.836680053738004 0.499123653709044 0.495071041820873 1 1 1 + 29 0.837900474861864 0.339337592101817 0.752897193940728 1 1 1 + 29 0.664219700241489 0.504874977318427 0.739818391853764 1 1 1 + 29 0.672584626420323 0.665856675472706 -0.008286188292029 1 1 1 + 29 0.834632327871605 0.834990188499171 0.008475244399320 1 1 1 + 29 0.831645848072703 0.672552219850752 0.247846464297041 1 1 1 + 29 0.661250676702409 0.838752235243971 0.256422830200176 1 1 1 + 29 0.673487078947101 0.661898169728680 0.496897595975730 1 1 1 + 29 0.839029252697501 0.826090538411023 0.499053441908797 1 1 1 + 29 0.831442511855917 0.670526691001604 0.756800444989592 1 1 1 + 29 0.667722659453408 0.838433309330628 0.758480187560761 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.307548273936827 -0.149254748162808 0.704642956003777 + 29 0.083050740435470 0.783044110304181 -0.311544627700005 + 29 -0.747410724643600 -0.065125336964142 0.285827408420617 + 29 0.518090595056427 -0.782741351613479 0.570817917016341 + 29 -0.097096079154476 0.393948213414072 -0.770047187547239 + 29 -0.592951960474974 -0.210817332758860 -0.445041014661166 + 29 0.514845012324372 -0.140674618602994 -0.586227674400935 + 29 0.397952181568062 0.438981437421271 -0.548099696318921 + 29 -0.227079347983969 -0.090275352635069 -0.233201709028987 + 29 -0.506022138078961 -0.390391236230661 0.475614304434523 + 29 0.987806590623560 -0.007039831137247 0.217087798128337 + 29 0.339997107857268 0.424382411598591 0.001385123744140 + 29 0.148163131408909 0.245703258946711 0.856415177872550 + 29 -0.325423429433250 -0.508632615905978 0.030303508102124 + 29 0.220904475628051 0.189289644746326 -0.286243754101879 + 29 -0.643785934305024 -0.756118879752059 -0.287129773993477 + 29 0.064900549164713 0.538377326612148 -0.411921674643495 + 29 -0.430390820421824 -0.546679441997207 -0.270340882094353 + 29 0.150758359572733 -0.209377923806293 0.316358143453582 + 29 -0.521925106351271 0.115053950345816 0.180348864769767 + 29 -0.384642053786068 -0.067624459262585 0.051413575168131 + 29 0.562977208788932 0.352620100611642 -0.413534821052447 + 29 -0.680936267052411 0.096332530897864 0.374555541319886 + 29 -0.271637303034014 -0.046243899705510 -0.320106077346310 + 29 0.369375667331731 0.619599425815722 0.004495572206725 + 29 0.662476786742166 -0.546356386659449 -0.482846949947570 + 29 0.576895453029758 -1.055465444920685 -0.536483011953445 + 29 -0.622883987848772 0.611285878862514 0.084011348208756 + 29 -0.063140589943294 -0.427973502787803 0.262553932034359 + 29 0.674541592634705 0.283705434818652 -0.309866605912958 + 29 0.359758943376374 -0.434466381627269 -0.234358822959500 + 29 -0.085162593040579 -0.597282382114828 0.492514181966504 + 29 -0.642879084742506 -0.604763258223032 0.565616581051451 + 29 0.132099838933985 -0.229135446687009 0.253552404231874 + 29 0.358317493377882 0.033254725918438 -0.426019313411905 + 29 -0.121978406694580 0.054298987004781 0.455211902728663 + 29 0.031641501601140 0.774889558027452 -0.539102221218820 + 29 -0.500421565441150 -0.841341899802736 0.704258991469516 + 29 0.557652056259060 0.602608478469452 -0.497366345993284 + 29 0.754413572939969 -0.045221248431966 -0.313700679455478 + 29 0.707907164064915 0.367590603309037 0.286466867862166 + 29 0.262542999453032 0.183753202927781 0.717797823039683 + 29 -0.613408303710749 0.247520557387799 -0.110376366485662 + 29 0.364859737592497 0.110146241157163 0.744747134206649 + 29 0.495636901041768 -0.323473885442088 -0.128242712964987 + 29 -0.620114357531579 0.602552643363750 -0.570586248967895 + 29 -0.693612481590953 -0.563244765563901 0.254950403144281 + 29 0.356748813959085 0.172087167904726 -0.182435536256402 + 29 -0.656377183500424 0.118320355494177 -0.519773283445699 + 29 -0.235765838339267 0.112861874626316 0.633738213576557 + 29 0.143413797645868 0.226111767305202 -0.564994779753439 + 29 -0.518851353612670 0.181062269896636 -0.105060521955022 + 29 0.139544685820092 0.231217365894368 -0.121956502865382 + 29 0.129445545766843 -0.360176818750183 -0.001996859249425 + 29 -0.739880759975497 -0.677571415651698 -0.187609339084919 + 29 -0.352706007227096 0.381151653346690 0.757183412680575 + 29 0.316270762189620 -0.759870492005345 0.372075364773769 + 29 0.494386250344302 -0.274499322757691 -0.014719432133970 + 29 -0.581220342691848 -0.361063704722682 -0.783176263662643 + 29 -0.446491623003551 0.217183979304104 -0.414547934831296 + 29 -0.845846919144663 0.235028626648786 0.740165564690107 + 29 0.371387726327324 0.088828821841867 0.140973712265659 + 29 0.728738017461562 0.668629185637060 0.097751095230872 + 29 -0.445938952617395 0.212725624358582 -0.754036013040311 + 29 0.551906865027171 -0.032952307630677 -0.508021557646035 + 29 0.311748122609025 -0.147368231627625 0.396829387338511 + 29 -0.037104080604937 0.618556876824206 0.073677207139789 + 29 -0.825233910385278 0.644716393334800 0.165565198341486 + 29 0.730380631257588 -0.472572258148595 -0.102667195040348 + 29 0.824835505929198 -0.634910550282809 -0.021235282720068 + 29 -0.274789507199652 0.325831277533852 0.290292280017547 + 29 0.256189692701752 0.861590844023031 0.695618194459750 + Velocity (bohr/fs) + 29 -0.000903786291167 -0.000511563210147 0.001081260950568 + 29 -0.002270037926412 0.002707061789925 -0.002465171245391 + 29 -0.002699330154388 -0.002856393118075 -0.000608809633307 + 29 0.002516648093805 -0.000909857815357 0.002366976530186 + 29 -0.004335567124861 0.000226369564470 -0.003594770566312 + 29 -0.001480611724660 -0.002525734182493 -0.000590005103420 + 29 0.002391759212371 -0.001970796155744 -0.002735165159989 + 29 0.001476747998737 -0.000287596799134 -0.003181740438086 + 29 -0.001123219218608 -0.003689418612738 0.001870787007581 + 29 -0.004125566587708 -0.003768932720499 0.003619719548433 + 29 0.002084312845534 0.000426798989809 0.004941906430856 + 29 0.001740496483894 0.002937730496989 0.001749026794073 + 29 0.000431018970814 0.000386042706271 0.001888543740035 + 29 -0.001504513896494 -0.000824172001726 0.003903815816060 + 29 0.004709987418220 0.000316069795697 -0.002053982016140 + 29 -0.002897338944507 -0.003251523790079 0.001160657019080 + 29 -0.001136579126166 0.003354139320586 -0.001400655464170 + 29 -0.001604341333612 -0.002035200541728 -0.001028248285076 + 29 0.001917500025552 -0.000059869314201 0.003998256608149 + 29 -0.001440129981585 -0.001487501049905 0.002378167663473 + 29 -0.000987621867127 -0.001641963300819 0.002799505249538 + 29 0.003833988323765 -0.000127189644421 -0.000240440667358 + 29 -0.003633035574341 -0.002590416478262 0.003063358622240 + 29 -0.000612798630861 0.003407057886873 -0.003667763428957 + 29 0.001244532440309 0.003549176311097 0.002354027856896 + 29 0.002423582806231 -0.002378960090660 -0.004663786084943 + 29 0.002327316408901 -0.001707276466225 -0.002444845998480 + 29 -0.002762297473849 0.000456226522115 0.003279763083397 + 29 0.002115458868287 0.001460720375572 -0.000335195745655 + 29 0.003334556840361 0.002197491649195 -0.001435737519310 + 29 0.003381822103424 -0.001906320854270 -0.004300096423821 + 29 0.001880897481906 -0.002971420117019 0.000148398327668 + 29 -0.002109881923760 -0.004300479423223 0.003396128845397 + 29 0.000505796027047 -0.001837007739060 0.002632139089355 + 29 0.001730311871956 -0.000843281712683 -0.004282822398274 + 29 -0.000474030053930 0.000830482523532 0.001828131893855 + 29 0.002687391127133 0.002170181502535 -0.001125860901000 + 29 -0.002219653853965 -0.003195482606412 0.001936001583864 + 29 0.001552735679167 0.001753595337402 0.002586612845268 + 29 0.001468118549308 -0.001327748423868 0.005062161184763 + 29 0.002353039063718 0.002727543310671 0.004342849296432 + 29 0.001801445555447 -0.000499320183637 0.003297483536107 + 29 -0.001542856373937 0.000438566841092 0.002841289775599 + 29 0.000498725577027 0.002112235462169 0.003104021938300 + 29 0.002022915844996 -0.003042219164303 0.003778216711002 + 29 -0.001035267582994 0.001763565351213 -0.000909493344074 + 29 -0.002307250470862 -0.002217044153366 0.003587892579881 + 29 0.003781225880965 0.000368424590750 0.001941647891787 + 29 -0.002066098313815 0.000752224994150 -0.003450019769565 + 29 0.000494115939089 -0.001831904433628 0.001453487516444 + 29 -0.002845332184378 0.002030963319549 -0.003286857297428 + 29 -0.003833536395341 -0.000287616250612 -0.001327394599369 + 29 0.002370193802918 0.002087270121693 -0.001712045241550 + 29 -0.001620905572672 0.001173403759640 0.000430877512967 + 29 -0.003472089969217 -0.002795416668759 -0.001572058752095 + 29 0.001789504773175 0.003634935034956 0.001947328937362 + 29 0.003089140090478 -0.001473070914212 -0.000051361929285 + 29 0.003784895890290 -0.000437173331948 0.002813978155123 + 29 -0.004036672899560 -0.002652874715152 -0.000632679478435 + 29 -0.002238453207675 0.001998053379997 -0.002422957925657 + 29 -0.002070480874118 0.003038563998364 0.003118090956590 + 29 0.001374894359331 -0.000890692321171 -0.002868594888837 + 29 0.001236941716347 0.002486229961940 0.001143315974562 + 29 -0.000441815056372 0.002915033526116 -0.002718443949585 + 29 0.002725201135395 -0.000466840534427 -0.002533467925084 + 29 0.000053931170102 0.001656403590109 0.003048467932589 + 29 -0.001141583472252 0.002550106787227 -0.001290085738145 + 29 -0.001598799633193 0.002122844232398 0.002651762151528 + 29 0.002727572500716 -0.002070280031122 -0.001140031219288 + 29 0.001786340607800 -0.003409910834398 -0.000457380679351 + 29 -0.000621551438602 0.001858003835518 0.002534094920517 + 29 -0.000026117855067 0.001226380233640 0.002056264741165 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459069E+06 + 29 0.1661394647E+03 -0.1678659577E+04 0.1899879861E+02 + 29 0.1661870700E+03 -0.1678499927E+04 0.1900020601E+02 + 29 0.1661838588E+03 -0.1678439603E+04 0.1900019457E+02 + 29 0.1662113612E+03 -0.1678349625E+04 0.1900112547E+02 + 29 0.1662287401E+03 -0.1678326596E+04 0.1900071332E+02 + 29 0.1662221149E+03 -0.1678245950E+04 0.1900152801E+02 + 29 0.1661515857E+03 -0.1678632573E+04 0.1900063102E+02 + 29 0.1661552496E+03 -0.1678729494E+04 0.1899730591E+02 + 29 0.1661791989E+03 -0.1678499228E+04 0.1899923270E+02 + 29 0.1661455833E+03 -0.1678878525E+04 0.1899607384E+02 + 29 0.1662368485E+03 -0.1678206651E+04 0.1900208367E+02 + 29 0.1661700401E+03 -0.1678563888E+04 0.1900000492E+02 + 29 0.1661980560E+03 -0.1678320614E+04 0.1900083561E+02 + 29 0.1661849250E+03 -0.1678291196E+04 0.1900123088E+02 + 29 0.1661761172E+03 -0.1678485553E+04 0.1899931628E+02 + 29 0.1662550206E+03 -0.1678247518E+04 0.1900219264E+02 + 29 0.1662097568E+03 -0.1678384132E+04 0.1900063138E+02 + 29 0.1661264836E+03 -0.1678653848E+04 0.1900075361E+02 + 29 0.1661452386E+03 -0.1678681196E+04 0.1899807847E+02 + 29 0.1662137725E+03 -0.1678310201E+04 0.1899972354E+02 + 29 0.1661878367E+03 -0.1678364390E+04 0.1900000273E+02 + 29 0.1661864429E+03 -0.1678619971E+04 0.1899777101E+02 + 29 0.1661324892E+03 -0.1678844625E+04 0.1899780531E+02 + 29 0.1661543462E+03 -0.1678416154E+04 0.1900091362E+02 + 29 0.1661381215E+03 -0.1678870632E+04 0.1899570945E+02 + 29 0.1662192004E+03 -0.1678287750E+04 0.1900145801E+02 + 29 0.1662597042E+03 -0.1678162057E+04 0.1900204935E+02 + 29 0.1661727341E+03 -0.1678645211E+04 0.1899791277E+02 + 29 0.1661888486E+03 -0.1678217167E+04 0.1900275638E+02 + 29 0.1661280789E+03 -0.1678715826E+04 0.1899754897E+02 + 29 0.1662106324E+03 -0.1678298786E+04 0.1900066334E+02 + 29 0.1661389626E+03 -0.1678677644E+04 0.1899884759E+02 + 29 0.1661791444E+03 -0.1678501451E+04 0.1900072887E+02 + 29 0.1661678095E+03 -0.1678369563E+04 0.1900237306E+02 + 29 0.1661733763E+03 -0.1678418047E+04 0.1899943111E+02 + 29 0.1661943549E+03 -0.1678383951E+04 0.1899922145E+02 + 29 0.1662330942E+03 -0.1678429514E+04 0.1899893489E+02 + 29 0.1662960390E+03 -0.1678162835E+04 0.1900215076E+02 + 29 0.1662084932E+03 -0.1678319398E+04 0.1900008774E+02 + 29 0.1661661533E+03 -0.1678405299E+04 0.1900071089E+02 + 29 0.1661660710E+03 -0.1678537361E+04 0.1900130675E+02 + 29 0.1662185228E+03 -0.1678305760E+04 0.1900043863E+02 + 29 0.1661814229E+03 -0.1678475686E+04 0.1899884073E+02 + 29 0.1662234171E+03 -0.1678252456E+04 0.1900175752E+02 + 29 0.1661755074E+03 -0.1678500914E+04 0.1899913316E+02 + 29 0.1662165117E+03 -0.1678342255E+04 0.1900098446E+02 + 29 0.1661711674E+03 -0.1678487315E+04 0.1900018741E+02 + 29 0.1661466258E+03 -0.1678640654E+04 0.1899844776E+02 + 29 0.1662612079E+03 -0.1678067697E+04 0.1900163914E+02 + 29 0.1661870683E+03 -0.1678459631E+04 0.1899937090E+02 + 29 0.1662021918E+03 -0.1678428816E+04 0.1899817876E+02 + 29 0.1662189491E+03 -0.1678206231E+04 0.1900192855E+02 + 29 0.1661663025E+03 -0.1678362834E+04 0.1900017214E+02 + 29 0.1661106607E+03 -0.1678684111E+04 0.1899847552E+02 + 29 0.1661564176E+03 -0.1678514577E+04 0.1900003891E+02 + 29 0.1661994097E+03 -0.1678300069E+04 0.1900151804E+02 + 29 0.1662332768E+03 -0.1678166740E+04 0.1900149457E+02 + 29 0.1661449601E+03 -0.1678504975E+04 0.1899924204E+02 + 29 0.1661621155E+03 -0.1678723374E+04 0.1899873431E+02 + 29 0.1661306455E+03 -0.1678560547E+04 0.1900066690E+02 + 29 0.1662046210E+03 -0.1678423986E+04 0.1899964338E+02 + 29 0.1661562933E+03 -0.1678498276E+04 0.1899884362E+02 + 29 0.1661988969E+03 -0.1678353805E+04 0.1900195408E+02 + 29 0.1662069038E+03 -0.1678486610E+04 0.1899899766E+02 + 29 0.1661604399E+03 -0.1678537716E+04 0.1899953434E+02 + 29 0.1662069229E+03 -0.1678313067E+04 0.1899998362E+02 + 29 0.1661850186E+03 -0.1678221374E+04 0.1900275806E+02 + 29 0.1661920939E+03 -0.1678455169E+04 0.1899936771E+02 + 29 0.1661398443E+03 -0.1678789685E+04 0.1899754191E+02 + 29 0.1662183914E+03 -0.1678245464E+04 0.1900239309E+02 + 29 0.1662046531E+03 -0.1678437342E+04 0.1899889368E+02 + 29 0.1661924825E+03 -0.1678494640E+04 0.1899975112E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2400000000E+02, Etot,Ep,Ek (eV) = -0.3576792794E+06 -0.3576804239E+06 0.1144500739E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2400000000E+02 0.12298E+03 0.50000E+03 0.40621E+03 0.10000E+03 0.97491E+04 + TOTAL MOMENTUM + 0.59823E+00 -0.56529E+00 0.25288E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.5553830755E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730200E+03 -0.907926E+00 -0.906765E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.907947E+00 0.730119E+03 -0.247195E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.906761E-01 -0.247190E+00 0.730606E+03 + Pressure Internal(Hartree/bohr^3) + -0.4652025636E-02 0.5784366119E-05 0.5776888710E-06 + 0.5784366119E-05 -0.4651513603E-02 0.1574837541E-05 + 0.5776888710E-06 0.1574837541E-05 -0.4654611282E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997464334305027 0.998619928878449 0.006733732980970 1 1 1 + 29 0.163875751057932 0.173613122723709 0.992897005743825 1 1 1 + 29 0.159868617988215 0.995683530639739 0.250567938602248 1 1 1 + 29 0.005567468308586 0.162190105376699 0.258318808138999 1 1 1 + 29 0.993439202772550 0.001946613534290 0.487740286488052 1 1 1 + 29 0.162146455584048 0.162180082958508 0.496117579957371 1 1 1 + 29 0.172200086363057 0.996645757589616 0.740702387704659 1 1 1 + 29 0.003733384215440 0.168120885195843 0.739945545659351 1 1 1 + 29 0.997369041797584 0.327813456133612 0.002460717536562 1 1 1 + 29 0.158778784537605 0.493022952498100 0.010543056107102 1 1 1 + 29 0.173609799405123 0.333930941753144 0.261741859833240 1 1 1 + 29 0.003888161157266 0.505969767407226 0.253774907740729 1 1 1 + 29 0.001260651435957 0.334842522757391 0.509313930972100 1 1 1 + 29 0.163287583107507 0.496817343972385 0.508372244647582 1 1 1 + 29 0.174155516486466 0.334459362355120 0.743990871407435 1 1 1 + 29 0.993419686612853 0.492433156142900 0.750706931735785 1 1 1 + 29 0.998588728218217 0.673565397624689 0.994584437442232 1 1 1 + 29 0.162609051231584 0.828251865503280 0.996133522136992 1 1 1 + 29 0.169988861286853 0.665724810800583 0.260377774426934 1 1 1 + 29 0.995902823662344 0.831729363530841 0.256018274823745 1 1 1 + 29 0.997026404542327 0.664054316998209 0.506254036036238 1 1 1 + 29 0.174376822556041 0.834602916164022 0.497081043426293 1 1 1 + 29 0.158738068377393 0.663370645819586 0.758728240665851 1 1 1 + 29 0.998087428092000 0.837854850348564 0.740477922317917 1 1 1 + 29 0.336588089008074 0.007537491138244 0.004985047510811 1 1 1 + 29 0.506121940813922 0.161164325650173 0.987153064025678 1 1 1 + 29 0.505644507102803 0.993332125960110 0.241660238864868 1 1 1 + 29 0.326816493915432 0.169818661287221 0.257474308884461 1 1 1 + 29 0.336024401449219 0.000264270327262 0.500958569078630 1 1 1 + 29 0.507433935421028 0.170930354147561 0.495225371394263 1 1 1 + 29 0.506209593194072 0.995665152718670 0.739551557491549 1 1 1 + 29 0.335571789237865 0.160029130889717 0.753446813475128 1 1 1 + 29 0.327718582136600 0.324851041897588 0.010645380362914 1 1 1 + 29 0.501213791943746 0.496610933458080 0.007040551338505 1 1 1 + 29 0.503870367861373 0.332269298593637 0.238545193408205 1 1 1 + 29 0.332155851569968 0.501376783046636 0.256557249250852 1 1 1 + 29 0.337259180243872 0.339552962189629 0.494355372248619 1 1 1 + 29 0.494851917687714 0.492162206934299 0.508444632364753 1 1 1 + 29 0.504524249056431 0.338225013486148 0.752422523852802 1 1 1 + 29 0.338462917962713 0.497929190273831 0.758689822571794 1 1 1 + 29 0.339546493719057 0.672040564415876 0.010953274973408 1 1 1 + 29 0.503607683302444 0.833330605214146 0.011253842943038 1 1 1 + 29 0.495306580809159 0.668305173535366 0.255391449358342 1 1 1 + 29 0.335595571416735 0.836701367982498 0.261019182003518 1 1 1 + 29 0.338181045698212 0.661161669687121 0.507192025278337 1 1 1 + 29 0.495956533258821 0.838305436508874 0.494500985225076 1 1 1 + 29 0.493876892177397 0.661165027407157 0.759314661091824 1 1 1 + 29 0.340099166248068 0.834631391557426 0.752966336981793 1 1 1 + 29 0.661162600073588 0.001519075487961 0.989611760204107 1 1 1 + 29 0.833029574896128 0.164585729995972 0.006935125918955 1 1 1 + 29 0.829998807196200 0.003812652252048 0.239730990319955 1 1 1 + 29 0.659271792661068 0.166961802277810 0.246406871989588 1 1 1 + 29 0.670477462864885 0.003881276559962 0.495627479694345 1 1 1 + 29 0.831646095053912 0.166860599943365 0.500885365597767 1 1 1 + 29 0.825450147615530 0.993311511285483 0.745492621362412 1 1 1 + 29 0.667772751801945 0.173277668358381 0.758515165878033 1 1 1 + 29 0.672248680390966 0.328209511033687 0.002236215697647 1 1 1 + 29 0.840669867449566 0.498260891689786 0.006040232232748 1 1 1 + 29 0.825215851559663 0.328144677272697 0.243881187598023 1 1 1 + 29 0.661802890586666 0.503673455244732 0.242409332021621 1 1 1 + 29 0.660360457690099 0.338554315249829 0.511034182713898 1 1 1 + 29 0.836745978040198 0.499078644173022 0.494855123978620 1 1 1 + 29 0.837957026902763 0.339456824064373 0.752981637206404 1 1 1 + 29 0.664200798110695 0.505018765173234 0.739623080142610 1 1 1 + 29 0.672716583488413 0.665833640154976 0.991529748994004 1 1 1 + 29 0.834632837059312 0.835073767314351 0.008698971176642 1 1 1 + 29 0.831589215093614 0.672674985108860 0.247749252395323 1 1 1 + 29 0.661176765338125 0.838853524521455 0.256619325631288 1 1 1 + 29 0.673617906994747 0.661798297087099 0.496813449791627 1 1 1 + 29 0.839112513189462 0.825925038003877 0.499019473277715 1 1 1 + 29 0.831413456316318 0.670617010035512 0.756986836859699 1 1 1 + 29 0.667719567546223 0.838488406631829 0.758626610802535 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002535665694973 -0.001380071121551 0.006733732980969 1 1 1 + 29 0.163875751057933 0.173613122723709 -0.007102994256175 1 1 1 + 29 0.159868617988216 -0.004316469360261 0.250567938602248 1 1 1 + 29 0.005567468308587 0.162190105376699 0.258318808138999 1 1 1 + 29 -0.006560797227450 0.001946613534289 0.487740286488051 1 1 1 + 29 0.162146455584048 0.162180082958508 0.496117579957371 1 1 1 + 29 0.172200086363057 -0.003354242410384 0.740702387704660 1 1 1 + 29 0.003733384215440 0.168120885195844 0.739945545659351 1 1 1 + 29 -0.002630958202416 0.327813456133612 0.002460717536562 1 1 1 + 29 0.158778784537605 0.493022952498100 0.010543056107102 1 1 1 + 29 0.173609799405123 0.333930941753143 0.261741859833240 1 1 1 + 29 0.003888161157266 0.505969767407226 0.253774907740729 1 1 1 + 29 0.001260651435957 0.334842522757391 0.509313930972100 1 1 1 + 29 0.163287583107507 0.496817343972384 0.508372244647582 1 1 1 + 29 0.174155516486466 0.334459362355120 0.743990871407435 1 1 1 + 29 -0.006580313387146 0.492433156142899 0.750706931735785 1 1 1 + 29 -0.001411271781783 0.673565397624689 -0.005415562557768 1 1 1 + 29 0.162609051231584 0.828251865503280 -0.003866477863008 1 1 1 + 29 0.169988861286853 0.665724810800583 0.260377774426934 1 1 1 + 29 -0.004097176337655 0.831729363530841 0.256018274823745 1 1 1 + 29 -0.002973595457673 0.664054316998208 0.506254036036238 1 1 1 + 29 0.174376822556042 0.834602916164022 0.497081043426293 1 1 1 + 29 0.158738068377393 0.663370645819586 0.758728240665850 1 1 1 + 29 -0.001912571908000 0.837854850348564 0.740477922317917 1 1 1 + 29 0.336588089008074 0.007537491138244 0.004985047510811 1 1 1 + 29 0.506121940813923 0.161164325650174 -0.012846935974322 1 1 1 + 29 0.505644507102803 -0.006667874039890 0.241660238864868 1 1 1 + 29 0.326816493915432 0.169818661287221 0.257474308884461 1 1 1 + 29 0.336024401449218 0.000264270327262 0.500958569078630 1 1 1 + 29 0.507433935421028 0.170930354147561 0.495225371394263 1 1 1 + 29 0.506209593194073 -0.004334847281330 0.739551557491549 1 1 1 + 29 0.335571789237865 0.160029130889717 0.753446813475128 1 1 1 + 29 0.327718582136600 0.324851041897588 0.010645380362915 1 1 1 + 29 0.501213791943746 0.496610933458079 0.007040551338504 1 1 1 + 29 0.503870367861372 0.332269298593637 0.238545193408206 1 1 1 + 29 0.332155851569967 0.501376783046636 0.256557249250851 1 1 1 + 29 0.337259180243872 0.339552962189629 0.494355372248620 1 1 1 + 29 0.494851917687714 0.492162206934298 0.508444632364754 1 1 1 + 29 0.504524249056431 0.338225013486148 0.752422523852802 1 1 1 + 29 0.338462917962712 0.497929190273831 0.758689822571794 1 1 1 + 29 0.339546493719057 0.672040564415876 0.010953274973408 1 1 1 + 29 0.503607683302444 0.833330605214146 0.011253842943038 1 1 1 + 29 0.495306580809159 0.668305173535366 0.255391449358342 1 1 1 + 29 0.335595571416736 0.836701367982498 0.261019182003518 1 1 1 + 29 0.338181045698212 0.661161669687121 0.507192025278337 1 1 1 + 29 0.495956533258821 0.838305436508874 0.494500985225076 1 1 1 + 29 0.493876892177397 0.661165027407157 0.759314661091824 1 1 1 + 29 0.340099166248068 0.834631391557426 0.752966336981794 1 1 1 + 29 0.661162600073588 0.001519075487960 -0.010388239795893 1 1 1 + 29 0.833029574896128 0.164585729995972 0.006935125918955 1 1 1 + 29 0.829998807196200 0.003812652252048 0.239730990319955 1 1 1 + 29 0.659271792661068 0.166961802277810 0.246406871989588 1 1 1 + 29 0.670477462864884 0.003881276559962 0.495627479694345 1 1 1 + 29 0.831646095053912 0.166860599943364 0.500885365597768 1 1 1 + 29 0.825450147615531 -0.006688488714517 0.745492621362412 1 1 1 + 29 0.667772751801944 0.173277668358381 0.758515165878033 1 1 1 + 29 0.672248680390967 0.328209511033688 0.002236215697647 1 1 1 + 29 0.840669867449567 0.498260891689786 0.006040232232748 1 1 1 + 29 0.825215851559663 0.328144677272698 0.243881187598023 1 1 1 + 29 0.661802890586666 0.503673455244732 0.242409332021620 1 1 1 + 29 0.660360457690100 0.338554315249829 0.511034182713898 1 1 1 + 29 0.836745978040197 0.499078644173022 0.494855123978619 1 1 1 + 29 0.837957026902763 0.339456824064373 0.752981637206404 1 1 1 + 29 0.664200798110695 0.505018765173234 0.739623080142610 1 1 1 + 29 0.672716583488413 0.665833640154976 -0.008470251005996 1 1 1 + 29 0.834632837059312 0.835073767314351 0.008698971176642 1 1 1 + 29 0.831589215093615 0.672674985108860 0.247749252395323 1 1 1 + 29 0.661176765338124 0.838853524521455 0.256619325631288 1 1 1 + 29 0.673617906994746 0.661798297087099 0.496813449791628 1 1 1 + 29 0.839112513189462 0.825925038003878 0.499019473277715 1 1 1 + 29 0.831413456316318 0.670617010035512 0.756986836859698 1 1 1 + 29 0.667719567546223 0.838488406631828 0.758626610802535 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.312296038716956 -0.148912375125769 0.709506214523693 + 29 0.077452714935988 0.797108563942470 -0.316997275529869 + 29 -0.756785287138817 -0.068888716046789 0.285540578833034 + 29 0.528473500444602 -0.789312564867758 0.581491448198683 + 29 -0.099704214695694 0.395708600601947 -0.778590630668951 + 29 -0.599026621439114 -0.210519013950755 -0.451367204207537 + 29 0.518363836698207 -0.144615183528110 -0.595962237241890 + 29 0.403269073427102 0.440866336875769 -0.556278221122862 + 29 -0.224304591096646 -0.095882408205029 -0.233148469563183 + 29 -0.514978613732041 -0.396821996829795 0.483643097853354 + 29 0.998746522879570 -0.006744956345803 0.223258991243516 + 29 0.342832512513570 0.429361852839508 0.000973996229548 + 29 0.149120665502283 0.248708447671442 0.862092603322445 + 29 -0.331977496197562 -0.514262855073124 0.035466148411580 + 29 0.229401571952291 0.195822357660241 -0.293036744028146 + 29 -0.656394925613261 -0.768973007893292 -0.290293088086442 + 29 0.066251340420767 0.545759558351727 -0.418582114258892 + 29 -0.436676201531981 -0.554572224345793 -0.272814593088321 + 29 0.153148650531598 -0.210400476607904 0.322671754498539 + 29 -0.530517385685814 0.114240408550948 0.186698239765263 + 29 -0.387836709492341 -0.069698621521899 0.053671985054594 + 29 0.570137952464216 0.355719793302762 -0.422234133711612 + 29 -0.690931464916457 0.095840205991312 0.379930822257919 + 29 -0.277201822182764 -0.040190121207290 -0.331089281827832 + 29 0.375429396435320 0.630357023391035 0.006814827089359 + 29 0.669554896745538 -0.555501655250428 -0.492045595157303 + 29 0.585783226373988 -1.068585256809716 -0.547059108001362 + 29 -0.629397038198872 0.615831399206453 0.089363953939136 + 29 -0.061572020661517 -0.427079068122629 0.262274899291831 + 29 0.684704826129093 0.287389456816685 -0.318778631542637 + 29 0.365710684856988 -0.444793230331404 -0.242054735275830 + 29 -0.081499416910718 -0.604950900910801 0.495175908293334 + 29 -0.647356444323910 -0.613655210510318 0.570886715090583 + 29 0.135886474767350 -0.239407690853371 0.259010093819520 + 29 0.363581836121694 0.034015071023886 -0.437399755929429 + 29 -0.120696163087885 0.056948540517674 0.463070736162103 + 29 0.032614042014213 0.784251750991170 -0.545015382154970 + 29 -0.507891271299493 -0.856399565190909 0.709006233470187 + 29 0.563007040609688 0.608722641725130 -0.498199405674898 + 29 0.762916319961966 -0.046253696480200 -0.311860562599501 + 29 0.717287541237589 0.373287389560234 0.292841557259579 + 29 0.267783894785787 0.186132694873956 0.728559522861672 + 29 -0.618322859859899 0.249061246479137 -0.111518631517658 + 29 0.365123341143268 0.115616398302412 0.756393023764550 + 29 0.503857805120123 -0.332179841249955 -0.127556928810904 + 29 -0.626407788484186 0.610952412969916 -0.574717235418693 + 29 -0.700921159840806 -0.566431837342086 0.256307672927021 + 29 0.364801871053510 0.171755752228208 -0.181371037683138 + 29 -0.666216052736519 0.120474207510374 -0.528865480712261 + 29 -0.236542769654465 0.110927389092717 0.642622875545707 + 29 0.138760931845222 0.229070127947454 -0.575458755538687 + 29 -0.531570446604716 0.182334478292000 -0.102787631725673 + 29 0.146009417945862 0.234992593246844 -0.124231759409083 + 29 0.126259669784795 -0.363106941321413 0.000004566392627 + 29 -0.750611824757878 -0.687728378939734 -0.189601004113302 + 29 -0.354607678176822 0.390422391637052 0.771267540149365 + 29 0.322967359589507 -0.769964802021365 0.373835355167345 + 29 0.503498134129358 -0.275823965860142 -0.016648605148395 + 29 -0.587462840647831 -0.365740484310537 -0.789958057367303 + 29 -0.457328998793418 0.223160553990004 -0.422997534899503 + 29 -0.857203076491960 0.241240230113980 0.752942299251207 + 29 0.377068072690830 0.090615643991432 0.138103893065023 + 29 0.739328910312283 0.679837608392001 0.101388578537711 + 29 -0.450484767966120 0.217840276078195 -0.763487905424410 + 29 0.562468111900658 -0.032074619930755 -0.516962387383752 + 29 0.314942464784942 -0.148771991765856 0.406415220890802 + 29 -0.040137637943284 0.630714572563306 0.071675083279919 + 29 -0.837027734612211 0.656045535065944 0.170791222117675 + 29 0.736809451015125 -0.479060727836012 -0.102377516068346 + 29 0.837367614814240 -0.642932550139895 -0.024170845594742 + 29 -0.281367379260576 0.330590073184601 0.299197614352983 + 29 0.258634503370792 0.875916833897655 0.703414499147308 + Velocity (bohr/fs) + 29 -0.000855532742590 -0.000491986935339 0.000924756639154 + 29 -0.002401049628270 0.002603127193074 -0.002489540368029 + 29 -0.002606184519496 -0.002971904410075 -0.000721534825410 + 29 0.002482063398276 -0.000722051343852 0.002309778298906 + 29 -0.004511866672849 0.000121115591953 -0.003537479251776 + 29 -0.001375636281899 -0.002583399678415 -0.000486284541712 + 29 0.002353224889456 -0.002022176185235 -0.002691004992384 + 29 0.001428975808886 -0.000430422009888 -0.003170143945093 + 29 -0.001110091255060 -0.003836699050108 0.002027818515225 + 29 -0.004170885831885 -0.003831706302872 0.003650164718881 + 29 0.001891220235705 0.000449023703440 0.005111136950364 + 29 0.001722594293074 0.002951392808301 0.001831461369811 + 29 0.000407760279996 0.000331705346117 0.001725550219080 + 29 -0.001479177130112 -0.000712958748719 0.004078923666714 + 29 0.004866778660627 0.000274472248913 -0.002066124114852 + 29 -0.002843526424535 -0.003181444610424 0.001300390231330 + 29 -0.001209633952040 0.003353674998963 -0.001344981436735 + 29 -0.001552938081477 -0.001969797698227 -0.000997147918609 + 29 0.001963623462150 -0.000001054795010 0.004093646052426 + 29 -0.001353730639317 -0.001591578006903 0.002436821719023 + 29 -0.000920920536388 -0.001699509951237 0.002916572453414 + 29 0.003849042257202 -0.000237235393338 -0.000129080706761 + 29 -0.003603515562961 -0.002741242533032 0.003097543772226 + 29 -0.000561200434891 0.003581006737542 -0.003745724103502 + 29 0.001194054751678 0.003533590995556 0.002463782419365 + 29 0.002342669946670 -0.002329738255453 -0.004741350525643 + 29 0.002266718249022 -0.001476146091617 -0.002401432380945 + 29 -0.002709127980797 0.000297606740910 0.003409531835005 + 29 0.002233898181355 0.001655427861587 -0.000428136174801 + 29 0.003292763449574 0.002217628153322 -0.001411368606579 + 29 0.003435341416925 -0.001867419634707 -0.004433653504711 + 29 0.001994395694115 -0.002935498297881 0.000010371080446 + 29 -0.002020259803965 -0.004325084737525 0.003389961413967 + 29 0.000490379107964 -0.001855143242891 0.002681443348755 + 29 0.001706189918209 -0.000893073197336 -0.004358726768252 + 29 -0.000460826909093 0.000853451399164 0.001779799136989 + 29 0.002805148239673 0.002043922188297 -0.001019935509521 + 29 -0.002176630020876 -0.003097395913999 0.001820081763784 + 29 0.001461647734991 0.001658698056743 0.002855244147452 + 29 0.001314771129285 -0.001377156555634 0.005393621226606 + 29 0.002255105582718 0.002747832907685 0.004463318852093 + 29 0.001808824425733 -0.000577273863014 0.003241142474869 + 29 -0.001434988942619 0.000386396738363 0.003008354578751 + 29 0.000415125760085 0.002179051864389 0.003030479050603 + 29 0.001971875466906 -0.003089918223517 0.003994605241712 + 29 -0.000901203906960 0.001668820687513 -0.000784341645866 + 29 -0.002211652671062 -0.002156073475994 0.003682623996380 + 29 0.003854224413754 0.000335365709025 0.002086973805804 + 29 -0.001969651914336 0.000752758564245 -0.003459306656088 + 29 0.000586864971236 -0.001951473451764 0.001334835983910 + 29 -0.003021440918210 0.002060240911068 -0.003274937941862 + 29 -0.003860713180540 -0.000354597043643 -0.001359695563834 + 29 0.002440438415548 0.002117593133734 -0.001756921052424 + 29 -0.001735175199527 0.001335161217431 0.000451563431449 + 29 -0.003417531345190 -0.002727216907471 -0.001591067299311 + 29 0.001978076804469 0.003693663289102 0.001815029209356 + 29 0.003141470681042 -0.001318121361229 -0.000163336373552 + 29 0.003817486109454 -0.000377044868914 0.002951769759392 + 29 -0.004056096372712 -0.002671697125697 -0.000431595553606 + 29 -0.002211664736928 0.002027952347735 -0.002414635104701 + 29 -0.001918368506236 0.003112434292403 0.003046393564716 + 29 0.001330050527817 -0.000959201567607 -0.003045349801383 + 29 0.001079887446527 0.002405868538398 0.001168183456589 + 29 -0.000331078417497 0.002989769029333 -0.002624245646833 + 29 0.002690528587549 -0.000479386217236 -0.002502848541621 + 29 -0.000035551259696 0.001778291563538 0.003074787736121 + 29 -0.001184270733427 0.002487336340707 -0.001372491449150 + 29 -0.001430352826522 0.002032289722100 0.002727872565514 + 29 0.002641198213099 -0.002028510300113 -0.001163876028364 + 29 0.001626778666819 -0.003383638718104 -0.000472360114939 + 29 -0.000569292833922 0.001849541525202 0.002567461312900 + 29 -0.000102960431273 0.001029256366710 0.001948127119849 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459064E+06 + 29 0.1661397760E+03 -0.1678669130E+04 0.1899879214E+02 + 29 0.1661884002E+03 -0.1678502922E+04 0.1900021823E+02 + 29 0.1661846772E+03 -0.1678446686E+04 0.1900023636E+02 + 29 0.1662126033E+03 -0.1678338028E+04 0.1900110622E+02 + 29 0.1662301686E+03 -0.1678321221E+04 0.1900072518E+02 + 29 0.1662245274E+03 -0.1678250426E+04 0.1900163705E+02 + 29 0.1661521339E+03 -0.1678640742E+04 0.1900071045E+02 + 29 0.1661559273E+03 -0.1678734452E+04 0.1899723508E+02 + 29 0.1661804649E+03 -0.1678509195E+04 0.1899925273E+02 + 29 0.1661462654E+03 -0.1678889084E+04 0.1899600677E+02 + 29 0.1662385351E+03 -0.1678197085E+04 0.1900209566E+02 + 29 0.1661715382E+03 -0.1678566671E+04 0.1900003211E+02 + 29 0.1661991556E+03 -0.1678323055E+04 0.1900087582E+02 + 29 0.1661862687E+03 -0.1678296377E+04 0.1900130531E+02 + 29 0.1661767742E+03 -0.1678486250E+04 0.1899927429E+02 + 29 0.1662575157E+03 -0.1678240313E+04 0.1900223413E+02 + 29 0.1662116880E+03 -0.1678383398E+04 0.1900065070E+02 + 29 0.1661266634E+03 -0.1678662147E+04 0.1900082599E+02 + 29 0.1661453638E+03 -0.1678681535E+04 0.1899801845E+02 + 29 0.1662151898E+03 -0.1678310197E+04 0.1899970733E+02 + 29 0.1661889629E+03 -0.1678366648E+04 0.1900000835E+02 + 29 0.1661876593E+03 -0.1678615271E+04 0.1899768517E+02 + 29 0.1661331477E+03 -0.1678849724E+04 0.1899777791E+02 + 29 0.1661542610E+03 -0.1678413493E+04 0.1900090416E+02 + 29 0.1661384439E+03 -0.1678877594E+04 0.1899559832E+02 + 29 0.1662211202E+03 -0.1678266851E+04 0.1900142230E+02 + 29 0.1662627379E+03 -0.1678154142E+04 0.1900206981E+02 + 29 0.1661740645E+03 -0.1678641558E+04 0.1899785406E+02 + 29 0.1661899820E+03 -0.1678214718E+04 0.1900283031E+02 + 29 0.1661281453E+03 -0.1678716813E+04 0.1899747275E+02 + 29 0.1662123407E+03 -0.1678294973E+04 0.1900068177E+02 + 29 0.1661391061E+03 -0.1678678563E+04 0.1899883536E+02 + 29 0.1661799451E+03 -0.1678499052E+04 0.1900074470E+02 + 29 0.1661692756E+03 -0.1678366993E+04 0.1900245103E+02 + 29 0.1661742530E+03 -0.1678418428E+04 0.1899940420E+02 + 29 0.1661953643E+03 -0.1678391914E+04 0.1899923325E+02 + 29 0.1662358390E+03 -0.1678427182E+04 0.1899889940E+02 + 29 0.1662993614E+03 -0.1678153697E+04 0.1900218552E+02 + 29 0.1662098459E+03 -0.1678322205E+04 0.1900008071E+02 + 29 0.1661667966E+03 -0.1678403651E+04 0.1900071489E+02 + 29 0.1661668766E+03 -0.1678529969E+04 0.1900132177E+02 + 29 0.1662198607E+03 -0.1678300241E+04 0.1900040107E+02 + 29 0.1661825414E+03 -0.1678484596E+04 0.1899885052E+02 + 29 0.1662253405E+03 -0.1678243780E+04 0.1900178160E+02 + 29 0.1661760791E+03 -0.1678503193E+04 0.1899912443E+02 + 29 0.1662184118E+03 -0.1678337035E+04 0.1900096628E+02 + 29 0.1661723376E+03 -0.1678487092E+04 0.1900021562E+02 + 29 0.1661465212E+03 -0.1678648362E+04 0.1899840753E+02 + 29 0.1662638563E+03 -0.1678054668E+04 0.1900164334E+02 + 29 0.1661886441E+03 -0.1678463475E+04 0.1899937103E+02 + 29 0.1662039868E+03 -0.1678431742E+04 0.1899819892E+02 + 29 0.1662209903E+03 -0.1678199543E+04 0.1900195770E+02 + 29 0.1661676573E+03 -0.1678366476E+04 0.1900018221E+02 + 29 0.1661100825E+03 -0.1678681174E+04 0.1899838869E+02 + 29 0.1661573155E+03 -0.1678510630E+04 0.1900003169E+02 + 29 0.1662009479E+03 -0.1678293149E+04 0.1900154120E+02 + 29 0.1662357386E+03 -0.1678163816E+04 0.1900152592E+02 + 29 0.1661448896E+03 -0.1678508876E+04 0.1899923676E+02 + 29 0.1661631541E+03 -0.1678726243E+04 0.1899871665E+02 + 29 0.1661306778E+03 -0.1678556010E+04 0.1900066753E+02 + 29 0.1662062263E+03 -0.1678422536E+04 0.1899965836E+02 + 29 0.1661563554E+03 -0.1678499319E+04 0.1899878166E+02 + 29 0.1662003061E+03 -0.1678352626E+04 0.1900201241E+02 + 29 0.1662083235E+03 -0.1678483790E+04 0.1899894577E+02 + 29 0.1661617001E+03 -0.1678543251E+04 0.1899957680E+02 + 29 0.1662082735E+03 -0.1678310975E+04 0.1899997339E+02 + 29 0.1661861869E+03 -0.1678213835E+04 0.1900281400E+02 + 29 0.1661933811E+03 -0.1678447353E+04 0.1899931018E+02 + 29 0.1661406771E+03 -0.1678793887E+04 0.1899750485E+02 + 29 0.1662204815E+03 -0.1678236618E+04 0.1900245197E+02 + 29 0.1662060943E+03 -0.1678440894E+04 0.1899887994E+02 + 29 0.1661943553E+03 -0.1678492077E+04 0.1899972500E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2500000000E+02, Etot,Ep,Ek (eV) = -0.3576791478E+06 -0.3576803356E+06 0.1187740122E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2500000000E+02 0.12762E+03 0.50000E+03 0.39507E+03 0.10000E+03 0.98767E+04 + TOTAL MOMENTUM + 0.63263E+00 -0.59798E+00 0.26744E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.6472637056E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729996E+03 -0.947060E+00 -0.876380E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.947072E+00 0.729902E+03 -0.248145E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.876173E-01 -0.248145E+00 0.730408E+03 + Pressure Internal(Hartree/bohr^3) + -0.4650728287E-02 0.6033658100E-05 0.5582663506E-06 + 0.6033658100E-05 -0.4650125873E-02 0.1580905524E-05 + 0.5582663506E-06 0.1580905524E-05 -0.4653352303E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997423686273397 0.998596339234886 0.006795739702895 1 1 1 + 29 0.163755006436353 0.173737872362161 0.992713378374694 1 1 1 + 29 0.159743433506427 0.995535230059844 0.250510762376896 1 1 1 + 29 0.005688034409902 0.162159473263781 0.258486163922509 1 1 1 + 29 0.993214022646667 0.001949911656306 0.487482803440610 1 1 1 + 29 0.162081773405263 0.162052221763018 0.496085794106135 1 1 1 + 29 0.172314273090111 0.996545532292324 0.740506555668882 1 1 1 + 29 0.003802104704618 0.168096256208649 0.739713317059798 1 1 1 + 29 0.997315034946137 0.327622050111158 0.002615438989587 1 1 1 + 29 0.158573576879551 0.492833899436083 0.010812092890780 1 1 1 + 29 0.173697499882082 0.333953468291087 0.262123336654943 1 1 1 + 29 0.003972003361967 0.506114522079669 0.253912429775895 1 1 1 + 29 0.001280022998126 0.334857390859531 0.509434473255459 1 1 1 + 29 0.163215851201621 0.496785244973527 0.508678176657054 1 1 1 + 29 0.174397558171640 0.334471734781331 0.743838789010995 1 1 1 + 29 0.993281918578164 0.492279257674991 0.750807626499017 1 1 1 + 29 0.998527707529528 0.673729478283346 0.994487824718688 1 1 1 + 29 0.162534358292439 0.828157127260985 0.996061501748972 1 1 1 + 29 0.170086095635257 0.665726228303469 0.260681801451741 1 1 1 + 29 0.995838759389871 0.831648886282320 0.256199309147421 1 1 1 + 29 0.996983010900955 0.663969721762206 0.506472491298556 1 1 1 + 29 0.174565532348286 0.834588553664448 0.497075776155216 1 1 1 + 29 0.158562494472033 0.663232741679548 0.758956865920453 1 1 1 + 29 0.998061269929055 0.838034406581384 0.740200110470366 1 1 1 + 29 0.336645243228908 0.007709987723904 0.005169992005362 1 1 1 + 29 0.506234542585564 0.161051574255233 0.986802173523040 1 1 1 + 29 0.505753891925056 0.993265693318063 0.241485639458214 1 1 1 + 29 0.326685265583807 0.169829256808021 0.257729408438091 1 1 1 + 29 0.336136667017551 0.000350130242782 0.500923669285088 1 1 1 + 29 0.507593995704743 0.171039366598821 0.495122727213287 1 1 1 + 29 0.506379020513335 0.995574772661838 0.739221152812073 1 1 1 + 29 0.335672203886280 0.159886398983287 0.753442401742623 1 1 1 + 29 0.327621966007354 0.324638804170227 0.010893962864250 1 1 1 + 29 0.501237392121774 0.496519732728506 0.007239197355061 1 1 1 + 29 0.503953243817159 0.332224351108051 0.238222462945739 1 1 1 + 29 0.332133624706943 0.501419111285500 0.256686047950480 1 1 1 + 29 0.337399386028434 0.339649806280931 0.494284493910867 1 1 1 + 29 0.494746498618058 0.492013127132502 0.508573878109447 1 1 1 + 29 0.504593488923131 0.338303798784965 0.752642158546576 1 1 1 + 29 0.338523407774024 0.497860569128772 0.759098121581609 1 1 1 + 29 0.339654378207071 0.672175520157403 0.011285374991859 1 1 1 + 29 0.503696366883329 0.833300404521157 0.011489597235040 1 1 1 + 29 0.495239062112334 0.668322777178685 0.255618528495706 1 1 1 + 29 0.335613802257879 0.836809649570003 0.261238824923799 1 1 1 + 29 0.338276242359203 0.661009300916615 0.507493334300906 1 1 1 + 29 0.495915793857136 0.838384712993403 0.494448109976533 1 1 1 + 29 0.493771068695045 0.661061046546515 0.759588518360260 1 1 1 + 29 0.340289570392000 0.834646980664292 0.753124957915605 1 1 1 + 29 0.661068649312849 0.001555918830691 0.989357529797124 1 1 1 + 29 0.833060608020148 0.164487258510121 0.007028628333375 1 1 1 + 29 0.829846575592135 0.003914192994386 0.239491093346794 1 1 1 + 29 0.659082229073918 0.166942775961977 0.246305844093298 1 1 1 + 29 0.670598617815477 0.003985647130582 0.495496847224081 1 1 1 + 29 0.831558344929333 0.166929979353665 0.500919275373730 1 1 1 + 29 0.825284301663860 0.993179784998595 0.745375128772366 1 1 1 + 29 0.667874258000328 0.173459855316023 0.758643379568360 1 1 1 + 29 0.672403694402218 0.328148902756050 0.002220031449590 1 1 1 + 29 0.840857463140014 0.498243943249388 0.006262067726539 1 1 1 + 29 0.825016897118541 0.328013480366015 0.243857057758821 1 1 1 + 29 0.661695364243053 0.503773420826747 0.242232440725844 1 1 1 + 29 0.660270408967484 0.338708446737898 0.511255056894156 1 1 1 + 29 0.836809929144929 0.499029990580231 0.494624988039745 1 1 1 + 29 0.838005922601343 0.339572517880123 0.753068298307007 1 1 1 + 29 0.664187371436457 0.505166919211742 0.739434017391149 1 1 1 + 29 0.672847348390536 0.665809864860075 0.991347218334993 1 1 1 + 29 0.834628856398738 0.835163833286054 0.008925609968242 1 1 1 + 29 0.831530207621309 0.672795100713285 0.247645434845454 1 1 1 + 29 0.661111007079710 0.838950682181984 0.256822382945064 1 1 1 + 29 0.673744983955612 0.661700091839782 0.496727122520437 1 1 1 + 29 0.839188102708769 0.825760136335153 0.498984255106274 1 1 1 + 29 0.831386922134385 0.670707293131513 0.757176502224791 1 1 1 + 29 0.667712605679037 0.838533813098464 0.758765530632856 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002576313726604 -0.001403660765115 0.006795739702895 1 1 1 + 29 0.163755006436353 0.173737872362161 -0.007286621625306 1 1 1 + 29 0.159743433506428 -0.004464769940157 0.250510762376896 1 1 1 + 29 0.005688034409903 0.162159473263781 0.258486163922509 1 1 1 + 29 -0.006785977353333 0.001949911656305 0.487482803440610 1 1 1 + 29 0.162081773405263 0.162052221763018 0.496085794106135 1 1 1 + 29 0.172314273090111 -0.003454467707677 0.740506555668883 1 1 1 + 29 0.003802104704618 0.168096256208649 0.739713317059798 1 1 1 + 29 -0.002684965053863 0.327622050111158 0.002615438989587 1 1 1 + 29 0.158573576879551 0.492833899436084 0.010812092890780 1 1 1 + 29 0.173697499882081 0.333953468291086 0.262123336654943 1 1 1 + 29 0.003972003361968 0.506114522079669 0.253912429775895 1 1 1 + 29 0.001280022998126 0.334857390859531 0.509434473255459 1 1 1 + 29 0.163215851201621 0.496785244973527 0.508678176657054 1 1 1 + 29 0.174397558171641 0.334471734781331 0.743838789010995 1 1 1 + 29 -0.006718081421836 0.492279257674990 0.750807626499017 1 1 1 + 29 -0.001472292470471 0.673729478283346 -0.005512175281311 1 1 1 + 29 0.162534358292439 0.828157127260985 -0.003938498251028 1 1 1 + 29 0.170086095635257 0.665726228303469 0.260681801451741 1 1 1 + 29 -0.004161240610128 0.831648886282320 0.256199309147421 1 1 1 + 29 -0.003016989099046 0.663969721762205 0.506472491298555 1 1 1 + 29 0.174565532348286 0.834588553664448 0.497075776155216 1 1 1 + 29 0.158562494472033 0.663232741679548 0.758956865920453 1 1 1 + 29 -0.001938730070945 0.838034406581384 0.740200110470366 1 1 1 + 29 0.336645243228908 0.007709987723904 0.005169992005362 1 1 1 + 29 0.506234542585565 0.161051574255233 -0.013197826476960 1 1 1 + 29 0.505753891925056 -0.006734306681936 0.241485639458214 1 1 1 + 29 0.326685265583807 0.169829256808022 0.257729408438091 1 1 1 + 29 0.336136667017551 0.000350130242783 0.500923669285089 1 1 1 + 29 0.507593995704743 0.171039366598821 0.495122727213287 1 1 1 + 29 0.506379020513335 -0.004425227338162 0.739221152812073 1 1 1 + 29 0.335672203886280 0.159886398983287 0.753442401742624 1 1 1 + 29 0.327621966007354 0.324638804170227 0.010893962864250 1 1 1 + 29 0.501237392121773 0.496519732728506 0.007239197355061 1 1 1 + 29 0.503953243817158 0.332224351108051 0.238222462945740 1 1 1 + 29 0.332133624706943 0.501419111285500 0.256686047950479 1 1 1 + 29 0.337399386028434 0.339649806280931 0.494284493910868 1 1 1 + 29 0.494746498618058 0.492013127132502 0.508573878109448 1 1 1 + 29 0.504593488923131 0.338303798784965 0.752642158546577 1 1 1 + 29 0.338523407774024 0.497860569128772 0.759098121581609 1 1 1 + 29 0.339654378207070 0.672175520157403 0.011285374991859 1 1 1 + 29 0.503696366883330 0.833300404521156 0.011489597235040 1 1 1 + 29 0.495239062112334 0.668322777178685 0.255618528495706 1 1 1 + 29 0.335613802257880 0.836809649570003 0.261238824923799 1 1 1 + 29 0.338276242359203 0.661009300916615 0.507493334300905 1 1 1 + 29 0.495915793857136 0.838384712993402 0.494448109976533 1 1 1 + 29 0.493771068695045 0.661061046546515 0.759588518360259 1 1 1 + 29 0.340289570392001 0.834646980664292 0.753124957915605 1 1 1 + 29 0.661068649312849 0.001555918830690 -0.010642470202876 1 1 1 + 29 0.833060608020148 0.164487258510121 0.007028628333375 1 1 1 + 29 0.829846575592135 0.003914192994386 0.239491093346793 1 1 1 + 29 0.659082229073918 0.166942775961977 0.246305844093298 1 1 1 + 29 0.670598617815477 0.003985647130583 0.495496847224082 1 1 1 + 29 0.831558344929334 0.166929979353665 0.500919275373731 1 1 1 + 29 0.825284301663861 -0.006820215001404 0.745375128772365 1 1 1 + 29 0.667874258000328 0.173459855316023 0.758643379568360 1 1 1 + 29 0.672403694402218 0.328148902756051 0.002220031449590 1 1 1 + 29 0.840857463140014 0.498243943249388 0.006262067726538 1 1 1 + 29 0.825016897118542 0.328013480366015 0.243857057758821 1 1 1 + 29 0.661695364243053 0.503773420826747 0.242232440725844 1 1 1 + 29 0.660270408967484 0.338708446737898 0.511255056894156 1 1 1 + 29 0.836809929144929 0.499029990580230 0.494624988039744 1 1 1 + 29 0.838005922601343 0.339572517880122 0.753068298307007 1 1 1 + 29 0.664187371436457 0.505166919211743 0.739434017391149 1 1 1 + 29 0.672847348390536 0.665809864860074 -0.008652781665006 1 1 1 + 29 0.834628856398738 0.835163833286054 0.008925609968242 1 1 1 + 29 0.831530207621309 0.672795100713285 0.247645434845455 1 1 1 + 29 0.661111007079710 0.838950682181984 0.256822382945064 1 1 1 + 29 0.673744983955612 0.661700091839782 0.496727122520438 1 1 1 + 29 0.839188102708769 0.825760136335154 0.498984255106273 1 1 1 + 29 0.831386922134385 0.670707293131513 0.757176502224791 1 1 1 + 29 0.667712605679037 0.838533813098463 0.758765530632855 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.315166619453679 -0.149496732330723 0.713910988409553 + 29 0.069994269240053 0.809908508411734 -0.322989640842919 + 29 -0.766785446568215 -0.072513411918076 0.283008892603686 + 29 0.540684339499866 -0.794044109356227 0.592337917267327 + 29 -0.103861966147044 0.396946458270366 -0.790480857478774 + 29 -0.604424090132185 -0.211689238091907 -0.459476222700672 + 29 0.521918024199129 -0.148657520280512 -0.606678446632311 + 29 0.409862568085061 0.441813498324168 -0.565218761120180 + 29 -0.221871178042061 -0.104210301389218 -0.230340788028605 + 29 -0.525415150760049 -0.401388328639590 0.492679867780400 + 29 1.009297433907795 -0.005942124515066 0.229646293257131 + 29 0.345842447513006 0.432891809512598 -0.000189595343033 + 29 0.149284891390611 0.253891174290176 0.869352753352970 + 29 -0.342132160484582 -0.521078969117224 0.042974317543703 + 29 0.241061628595526 0.203184053420883 -0.299858879439530 + 29 -0.669385702270977 -0.780581366783325 -0.291584976759420 + 29 0.067883370960033 0.554980743655943 -0.425444574085103 + 29 -0.440694460546849 -0.561299321603508 -0.274667590636210 + 29 0.155881858812146 -0.211902961495483 0.329128206919957 + 29 -0.539387506197942 0.111874826745613 0.194951430226709 + 29 -0.391326655155266 -0.073034060605142 0.055185630502130 + 29 0.577665836279782 0.356360696307490 -0.431188435883797 + 29 -0.700276915237207 0.093619016113346 0.385926304227436 + 29 -0.283980665509258 -0.030619051962135 -0.344786827574627 + 29 0.381281256459588 0.640299404563922 0.010918131072999 + 29 0.677348923667768 -0.565672863881653 -0.500909134293539 + 29 0.593929708798278 -1.079594180000516 -0.557590925334873 + 29 -0.636001608138218 0.620663175200904 0.094408676152545 + 29 -0.059055826514789 -0.425085761397321 0.263121825124614 + 29 0.694358497241027 0.291031987816129 -0.327588302686878 + 29 0.373411044534158 -0.456776816405785 -0.249686492350611 + 29 -0.078227410107138 -0.613965746773255 0.496899771181866 + 29 -0.653960743871860 -0.625475029441584 0.580284642834507 + 29 0.138655412848785 -0.250393864713029 0.266801940506795 + 29 0.370343528828488 0.033815442243855 -0.452291446253422 + 29 -0.121345897245058 0.060697270113981 0.472150274366417 + 29 0.036950703841608 0.794866934750957 -0.552713638551931 + 29 -0.517068081734527 -0.870774497741012 0.712734497267635 + 29 0.566633696414798 0.616823520493118 -0.496119684360198 + 29 0.770882494981241 -0.047484669462941 -0.308322048262134 + 29 0.726518322553600 0.381005790220242 0.300508144777175 + 29 0.269131248595255 0.188559257188560 0.738370993389550 + 29 -0.626492758502836 0.251165345492302 -0.108971276287814 + 29 0.363997662872890 0.121581961846156 0.767857801552038 + 29 0.511263765921076 -0.342990599228771 -0.126102869276776 + 29 -0.631303723608235 0.618606624765660 -0.578716961384834 + 29 -0.710288472288426 -0.571242504069063 0.260991096720598 + 29 0.372888251133612 0.169226510023103 -0.180581637150866 + 29 -0.676556703576485 0.124546163705512 -0.539202143484289 + 29 -0.235697010164539 0.106414183183921 0.650881794211067 + 29 0.130053285753985 0.231791510608984 -0.588084332951733 + 29 -0.547129226074031 0.183496408743842 -0.098769014733038 + 29 0.154265703064616 0.240219588296215 -0.128114214106728 + 29 0.121097107902010 -0.365738441113135 0.001370041026337 + 29 -0.762150938374167 -0.698297754929459 -0.192446454031711 + 29 -0.355478343391368 0.402893668273305 0.787243298439937 + 29 0.331676518040247 -0.781536736301145 0.374239887342475 + 29 0.511758403651537 -0.277085913734965 -0.018883097277124 + 29 -0.597277990553518 -0.373037428334947 -0.798555884630932 + 29 -0.468373704680395 0.229868955590867 -0.430807783778765 + 29 -0.867897839846445 0.248524953435743 0.765656094577490 + 29 0.384350305966453 0.089248631198193 0.133799661670791 + 29 0.747376434746961 0.692058667922706 0.105504776181047 + 29 -0.454490109372400 0.223257218668644 -0.774350849664697 + 29 0.572164833150276 -0.031931876569026 -0.526549923829816 + 29 0.320420150973495 -0.148045436614036 0.420292759874568 + 29 -0.042461225754135 0.642628950240642 0.069853186122581 + 29 -0.848639503001507 0.667072455479373 0.175367038062586 + 29 0.743336250587865 -0.485316901093874 -0.103726379455549 + 29 0.851497491412138 -0.651206031475603 -0.027466775218643 + 29 -0.288147561302601 0.335532985179707 0.309214071510485 + 29 0.258987841944953 0.889322652461861 0.712703329446372 + Velocity (bohr/fs) + 29 -0.000811815495123 -0.000476057853586 0.000767541672270 + 29 -0.002559966123345 0.002514696248821 -0.002537317072135 + 29 -0.002530241676141 -0.003120807803915 -0.000846648134125 + 29 0.002466083953152 -0.000529656035760 0.002268511665714 + 29 -0.004739566799746 0.000011069041888 -0.003508022104813 + 29 -0.001276636185572 -0.002668673767311 -0.000379658093127 + 29 0.002334146572549 -0.002094416501549 -0.002667264348904 + 29 0.001390618711473 -0.000585259105449 -0.003185747599389 + 29 -0.001107666496842 -0.004026343040151 0.002212049945379 + 29 -0.004255624174085 -0.003932806056109 0.003714611442773 + 29 0.001702945825891 0.000476546129673 0.005336277349339 + 29 0.001719375029806 0.002992754677157 0.001935967138353 + 29 0.000387020307363 0.000276489618221 0.001568627230244 + 29 -0.001464202031901 -0.000600909827221 0.004300355809714 + 29 0.005075369318334 0.000231273454170 -0.002096662184381 + 29 -0.002810327814993 -0.003134529094693 0.001460537214039 + 29 -0.001298526915105 0.003382825676307 -0.001297267279549 + 29 -0.001512183085484 -0.001917662138603 -0.000973322407593 + 29 0.002030193734347 0.000061200605232 0.004231313518953 + 29 -0.001273185389847 -0.001715862143005 0.002519707477330 + 29 -0.000858553383822 -0.001775531970004 0.003067117342212 + 29 0.003899545845314 -0.000355862913319 -0.000010522226354 + 29 -0.003604076430428 -0.002925791796492 0.003161478858425 + 29 -0.000510449959045 0.003796019044888 -0.003859963956216 + 29 0.001150603436436 0.003547946255239 0.002601908329440 + 29 0.002277743140073 -0.002297381645893 -0.004865676607654 + 29 0.002222123639947 -0.001243482156211 -0.002375609645340 + 29 -0.002677161957843 0.000132148631708 0.003577182277204 + 29 0.002379308747880 0.001875740103523 -0.000530121523599 + 29 0.003277364864552 0.002258956660914 -0.001396613725824 + 29 0.003522518172334 -0.001841058381403 -0.004614362243096 + 29 0.002131894271836 -0.002923322536241 -0.000135428477669 + 29 -0.001943642267694 -0.004389305814313 0.003413743265157 + 29 0.000477880058289 -0.001888841809760 0.002757030232627 + 29 0.001695356351711 -0.000954098815524 -0.004476433320428 + 29 -0.000451435419180 0.000884844505437 0.001743467016144 + 29 0.002955126171686 0.001927663599353 -0.000916216578246 + 29 -0.002149724800609 -0.003019469352703 0.001714259277583 + 29 0.001378452507007 0.001572607319821 0.003165071897403 + 29 0.001163547530940 -0.001441993928746 0.005793244701560 + 29 0.002170877702070 0.002793497288570 0.004630728730723 + 29 0.001832924904798 -0.000665540448096 0.003209829262388 + 29 -0.001333275483399 0.000334655402349 0.003212741442652 + 29 0.000331249595433 0.002268528047097 0.002978673511480 + 29 0.001934725398824 -0.003166799550795 0.004260225882687 + 29 -0.000767095250790 0.001582716056693 -0.000658944577492 + 29 -0.002129752502943 -0.002111361598062 0.003816659162521 + 29 0.003965540946686 0.000304207549718 0.002259601586123 + 29 -0.001884026183555 0.000759604072666 -0.003499312724247 + 29 0.000690073731372 -0.002095021821313 0.001220216705072 + 29 -0.003233706133340 0.002109926014672 -0.003290323533153 + 29 -0.003922080560540 -0.000428835751849 -0.001407625676244 + 29 0.002535538512522 0.002168436875527 -0.001820047975388 + 29 -0.001870796699346 0.001518981171303 0.000477155977294 + 29 -0.003389531210978 -0.002678484255466 -0.001625580968414 + 29 0.002195854904116 0.003787599593379 0.001688736119583 + 29 0.003224325849148 -0.001164476906253 -0.000283053874317 + 29 0.003885745912959 -0.000316995295267 0.003125631559670 + 29 -0.004112977367405 -0.002715301733138 -0.000221847058618 + 29 -0.002201407303889 0.002076948699095 -0.002426581548069 + 29 -0.001773396380804 0.003217960486751 0.002996331216281 + 29 0.001293673239943 -0.001040536593515 -0.003259436668813 + 29 0.000922195384328 0.002340864006767 0.001204386022893 + 29 -0.000216451850608 0.003095469487073 -0.002547229130182 + 29 0.002676796041699 -0.000497326084301 -0.002491840727903 + 29 -0.000131337061139 0.001923674547983 0.003128443659939 + 29 -0.001239733338959 0.002441528200396 -0.001471778586380 + 29 -0.001263321881793 0.001953142434920 0.002832621649272 + 29 0.002573663368609 -0.002002083318117 -0.001199949028157 + 29 0.001470496589805 -0.003385962954762 -0.000491723786342 + 29 -0.000517775085423 0.001856901861508 0.002624348503423 + 29 -0.000185223044982 0.000827571156817 0.001850448897518 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459041E+06 + 29 0.1661398915E+03 -0.1678671868E+04 0.1899874467E+02 + 29 0.1661897046E+03 -0.1678506470E+04 0.1900020819E+02 + 29 0.1661850397E+03 -0.1678440916E+04 0.1900017845E+02 + 29 0.1662141422E+03 -0.1678346513E+04 0.1900118722E+02 + 29 0.1662317578E+03 -0.1678330955E+04 0.1900080218E+02 + 29 0.1662265175E+03 -0.1678240003E+04 0.1900165305E+02 + 29 0.1661524196E+03 -0.1678638228E+04 0.1900070615E+02 + 29 0.1661567785E+03 -0.1678743545E+04 0.1899717129E+02 + 29 0.1661813217E+03 -0.1678499186E+04 0.1899914982E+02 + 29 0.1661470070E+03 -0.1678899114E+04 0.1899591492E+02 + 29 0.1662403251E+03 -0.1678201365E+04 0.1900217534E+02 + 29 0.1661730655E+03 -0.1678564656E+04 0.1900003638E+02 + 29 0.1662000709E+03 -0.1678320807E+04 0.1900087424E+02 + 29 0.1661872169E+03 -0.1678284592E+04 0.1900127965E+02 + 29 0.1661774557E+03 -0.1678482027E+04 0.1899918370E+02 + 29 0.1662603502E+03 -0.1678251133E+04 0.1900236508E+02 + 29 0.1662137568E+03 -0.1678390771E+04 0.1900070881E+02 + 29 0.1661265864E+03 -0.1678663164E+04 0.1900084742E+02 + 29 0.1661454321E+03 -0.1678679132E+04 0.1899792487E+02 + 29 0.1662166142E+03 -0.1678313398E+04 0.1899969287E+02 + 29 0.1661898917E+03 -0.1678360540E+04 0.1899996759E+02 + 29 0.1661890602E+03 -0.1678620633E+04 0.1899765212E+02 + 29 0.1661338114E+03 -0.1678853486E+04 0.1899772973E+02 + 29 0.1661544383E+03 -0.1678419845E+04 0.1900094096E+02 + 29 0.1661388731E+03 -0.1678890586E+04 0.1899551391E+02 + 29 0.1662236202E+03 -0.1678273324E+04 0.1900156733E+02 + 29 0.1662657615E+03 -0.1678157130E+04 0.1900213580E+02 + 29 0.1661756121E+03 -0.1678647018E+04 0.1899784196E+02 + 29 0.1661907996E+03 -0.1678200009E+04 0.1900283423E+02 + 29 0.1661283314E+03 -0.1678720684E+04 0.1899741150E+02 + 29 0.1662140753E+03 -0.1678292633E+04 0.1900070413E+02 + 29 0.1661391865E+03 -0.1678679733E+04 0.1899882726E+02 + 29 0.1661809573E+03 -0.1678513344E+04 0.1900086517E+02 + 29 0.1661708001E+03 -0.1678360609E+04 0.1900251238E+02 + 29 0.1661750222E+03 -0.1678416373E+04 0.1899934640E+02 + 29 0.1661960149E+03 -0.1678389377E+04 0.1899916717E+02 + 29 0.1662387031E+03 -0.1678434213E+04 0.1899892111E+02 + 29 0.1663031373E+03 -0.1678175438E+04 0.1900238620E+02 + 29 0.1662107382E+03 -0.1678317370E+04 0.1900000374E+02 + 29 0.1661675274E+03 -0.1678411817E+04 0.1900075734E+02 + 29 0.1661680577E+03 -0.1678543145E+04 0.1900145863E+02 + 29 0.1662212469E+03 -0.1678306135E+04 0.1900041340E+02 + 29 0.1661829927E+03 -0.1678472654E+04 0.1899873458E+02 + 29 0.1662276956E+03 -0.1678257936E+04 0.1900193032E+02 + 29 0.1661768636E+03 -0.1678516896E+04 0.1899916238E+02 + 29 0.1662203421E+03 -0.1678337753E+04 0.1900098299E+02 + 29 0.1661733715E+03 -0.1678484924E+04 0.1900022025E+02 + 29 0.1661462989E+03 -0.1678655952E+04 0.1899835736E+02 + 29 0.1662663669E+03 -0.1678046109E+04 0.1900165659E+02 + 29 0.1661900031E+03 -0.1678456563E+04 0.1899930996E+02 + 29 0.1662058937E+03 -0.1678436216E+04 0.1899819773E+02 + 29 0.1662229510E+03 -0.1678192171E+04 0.1900198731E+02 + 29 0.1661687403E+03 -0.1678357477E+04 0.1900011435E+02 + 29 0.1661094749E+03 -0.1678677968E+04 0.1899832870E+02 + 29 0.1661583248E+03 -0.1678511178E+04 0.1900004424E+02 + 29 0.1662024661E+03 -0.1678290732E+04 0.1900158613E+02 + 29 0.1662380496E+03 -0.1678158129E+04 0.1900154226E+02 + 29 0.1661448254E+03 -0.1678510143E+04 0.1899919684E+02 + 29 0.1661642142E+03 -0.1678727773E+04 0.1899866807E+02 + 29 0.1661308763E+03 -0.1678555138E+04 0.1900068574E+02 + 29 0.1662079171E+03 -0.1678431664E+04 0.1899971460E+02 + 29 0.1661563809E+03 -0.1678498250E+04 0.1899871338E+02 + 29 0.1662014575E+03 -0.1678342371E+04 0.1900200919E+02 + 29 0.1662097046E+03 -0.1678483410E+04 0.1899890802E+02 + 29 0.1661628706E+03 -0.1678539924E+04 0.1899956233E+02 + 29 0.1662095791E+03 -0.1678308612E+04 0.1899994592E+02 + 29 0.1661872899E+03 -0.1678201723E+04 0.1900284078E+02 + 29 0.1661947574E+03 -0.1678447594E+04 0.1899929950E+02 + 29 0.1661414938E+03 -0.1678794140E+04 0.1899745809E+02 + 29 0.1662226925E+03 -0.1678234355E+04 0.1900252886E+02 + 29 0.1662073829E+03 -0.1678436720E+04 0.1899881191E+02 + 29 0.1661961444E+03 -0.1678490716E+04 0.1899970692E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2600000000E+02, Etot,Ep,Ek (eV) = -0.3576789913E+06 -0.3576802516E+06 0.1260348596E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2600000000E+02 0.13542E+03 0.50000E+03 0.38508E+03 0.10000E+03 0.10012E+05 + TOTAL MOMENTUM + 0.67525E+00 -0.63819E+00 0.28544E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7372193364E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729756E+03 -0.994525E+00 -0.749919E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.994529E+00 0.729656E+03 -0.249405E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.750283E-01 -0.249392E+00 0.730182E+03 + Pressure Internal(Hartree/bohr^3) + -0.4649195894E-02 0.6336024236E-05 0.4778813575E-06 + 0.6336024236E-05 -0.4648562551E-02 0.1588888414E-05 + 0.4778813575E-06 0.1588888414E-05 -0.4651914202E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997385065246511 0.998573444599596 0.006846151947037 1 1 1 + 29 0.163625785264413 0.173858668177442 0.992525374375603 1 1 1 + 29 0.159621554613976 0.995378801920084 0.250443933207754 1 1 1 + 29 0.005808267054560 0.162138387547286 0.258651068581896 1 1 1 + 29 0.992976411657764 0.001947694361811 0.487226479574094 1 1 1 + 29 0.162021799490261 0.161919502496209 0.496061972852467 1 1 1 + 29 0.172428002191660 0.996441250007272 0.740311723443468 1 1 1 + 29 0.003869170039529 0.168063738050272 0.739478941090228 1 1 1 + 29 0.997260884610536 0.327420307168149 0.002784708241864 1 1 1 + 29 0.158363247603778 0.492638936874764 0.011087121390882 1 1 1 + 29 0.173776082154261 0.333977473709315 0.262523444474089 1 1 1 + 29 0.004056048122552 0.506261992484293 0.254058461626982 1 1 1 + 29 0.001298441716600 0.334869520359503 0.509543681952065 1 1 1 + 29 0.163144612300418 0.496758668624917 0.509002101724159 1 1 1 + 29 0.174651096762897 0.334481944861960 0.743683781117129 1 1 1 + 29 0.993145274457193 0.492127087619055 0.750920851174216 1 1 1 + 29 0.998461934622090 0.673895710864699 0.994394431542164 1 1 1 + 29 0.162461395353850 0.828064616955807 0.995990963234115 1 1 1 + 29 0.170187097889743 0.665730786683510 0.260997519136688 1 1 1 + 29 0.995778504518677 0.831561819578507 0.256387326980293 1 1 1 + 29 0.996942571800984 0.663880946634533 0.506703265274043 1 1 1 + 29 0.174757590513359 0.834568168221578 0.497079502275043 1 1 1 + 29 0.158386151288873 0.663084959278106 0.759191290682999 1 1 1 + 29 0.998037585624203 0.838225509516324 0.739912567793609 1 1 1 + 29 0.336700438737390 0.007883927441821 0.005366139319587 1 1 1 + 29 0.506344349175599 0.160939999702695 0.986440406520282 1 1 1 + 29 0.505861484543986 0.993210707164341 0.241312292180335 1 1 1 + 29 0.326555084630727 0.169831564832032 0.257998245430924 1 1 1 + 29 0.336256727101409 0.000447425431987 0.500880924156242 1 1 1 + 29 0.507753951026527 0.171150928118882 0.495020814590738 1 1 1 + 29 0.506553546593340 0.995485384082271 0.738875709063812 1 1 1 + 29 0.335779956306367 0.159743685457131 0.753426977771106 1 1 1 + 29 0.327528796780719 0.324422451729590 0.011145378606855 1 1 1 + 29 0.501260454150284 0.496426499047990 0.007444363273888 1 1 1 + 29 0.504035909542526 0.332176136396941 0.237889546915343 1 1 1 + 29 0.332111771528537 0.501463182962997 0.256812608362165 1 1 1 + 29 0.337547731116370 0.339741187321539 0.494221177423581 1 1 1 + 29 0.494642009571848 0.491867373324637 0.508695713527534 1 1 1 + 29 0.504658846921458 0.338378569438709 0.752886100128968 1 1 1 + 29 0.338576531607525 0.497788387958768 0.759538337516390 1 1 1 + 29 0.339758467292646 0.672313333168581 0.011631520539546 1 1 1 + 29 0.503786657752188 0.833265619062685 0.011723974663523 1 1 1 + 29 0.495176394217567 0.668337850687786 0.255862007615009 1 1 1 + 29 0.335627916011932 0.836922876543976 0.261455457203301 1 1 1 + 29 0.338369960373742 0.660852450141045 0.507816004674174 1 1 1 + 29 0.495881630871903 0.838459979520760 0.494404472070451 1 1 1 + 29 0.493668934240164 0.660958865234755 0.759873672924512 1 1 1 + 29 0.340486378242958 0.834661095654237 0.753297292398564 1 1 1 + 29 0.660978635881371 0.001593246404932 0.989099228920639 1 1 1 + 29 0.833096956579923 0.164381163307675 0.007113846508752 1 1 1 + 29 0.829683054611719 0.004018674248087 0.239249068903847 1 1 1 + 29 0.658888824319955 0.166919928962370 0.246200702306756 1 1 1 + 29 0.670725043444371 0.004093011801044 0.495360904055552 1 1 1 + 29 0.831463422643835 0.167008919614615 0.500955252854131 1 1 1 + 29 0.825119179619085 0.993049972886110 0.745254528580835 1 1 1 + 29 0.667987164253952 0.173647505415700 0.758762508759054 1 1 1 + 29 0.672563517045287 0.328095806640784 0.002194757852371 1 1 1 + 29 0.841049287923802 0.498229938944044 0.006498031829745 1 1 1 + 29 0.824814243256335 0.327879543860900 0.243848694486762 1 1 1 + 29 0.661587935975135 0.503876257197826 0.242053919672603 1 1 1 + 29 0.660187295854281 0.338868530363557 0.511473044171846 1 1 1 + 29 0.836872297703192 0.498977041830354 0.494377726446334 1 1 1 + 29 0.838047073915073 0.339685395811334 0.753158039135225 1 1 1 + 29 0.664179662847184 0.505321019753712 0.739249996992214 1 1 1 + 29 0.672977957043536 0.665785079157170 0.991164778376310 1 1 1 + 29 0.834620012759643 0.835261602938610 0.009157182651478 1 1 1 + 29 0.831468162348033 0.672913386128486 0.247533686475012 1 1 1 + 29 0.661053409308616 0.839044237513377 0.257034209159537 1 1 1 + 29 0.673869210244551 0.661602805302758 0.496637697732877 1 1 1 + 29 0.839256098623498 0.825594418426885 0.498947452328693 1 1 1 + 29 0.831362898592561 0.670798325695539 0.757371215397063 1 1 1 + 29 0.667701481593837 0.838569214139015 0.758897639151007 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002614934753489 -0.001426555400404 0.006846151947036 1 1 1 + 29 0.163625785264413 0.173858668177442 -0.007474625624397 1 1 1 + 29 0.159621554613976 -0.004621198079916 0.250443933207754 1 1 1 + 29 0.005808267054560 0.162138387547286 0.258651068581895 1 1 1 + 29 -0.007023588342236 0.001947694361810 0.487226479574094 1 1 1 + 29 0.162021799490261 0.161919502496209 0.496061972852467 1 1 1 + 29 0.172428002191660 -0.003558749992729 0.740311723443469 1 1 1 + 29 0.003869170039529 0.168063738050272 0.739478941090228 1 1 1 + 29 -0.002739115389464 0.327420307168149 0.002784708241864 1 1 1 + 29 0.158363247603778 0.492638936874765 0.011087121390882 1 1 1 + 29 0.173776082154261 0.333977473709315 0.262523444474090 1 1 1 + 29 0.004056048122552 0.506261992484293 0.254058461626982 1 1 1 + 29 0.001298441716600 0.334869520359503 0.509543681952065 1 1 1 + 29 0.163144612300417 0.496758668624916 0.509002101724159 1 1 1 + 29 0.174651096762898 0.334481944861960 0.743683781117129 1 1 1 + 29 -0.006854725542807 0.492127087619054 0.750920851174216 1 1 1 + 29 -0.001538065377909 0.673895710864698 -0.005605568457835 1 1 1 + 29 0.162461395353850 0.828064616955806 -0.004009036765885 1 1 1 + 29 0.170187097889743 0.665730786683510 0.260997519136688 1 1 1 + 29 -0.004221495481322 0.831561819578507 0.256387326980293 1 1 1 + 29 -0.003057428199017 0.663880946634533 0.506703265274042 1 1 1 + 29 0.174757590513360 0.834568168221578 0.497079502275043 1 1 1 + 29 0.158386151288873 0.663084959278106 0.759191290682998 1 1 1 + 29 -0.001962414375798 0.838225509516324 0.739912567793609 1 1 1 + 29 0.336700438737389 0.007883927441822 0.005366139319586 1 1 1 + 29 0.506344349175600 0.160939999702695 -0.013559593479718 1 1 1 + 29 0.505861484543985 -0.006789292835658 0.241312292180334 1 1 1 + 29 0.326555084630727 0.169831564832032 0.257998245430924 1 1 1 + 29 0.336256727101409 0.000447425431987 0.500880924156242 1 1 1 + 29 0.507753951026528 0.171150928118882 0.495020814590738 1 1 1 + 29 0.506553546593340 -0.004514615917729 0.738875709063812 1 1 1 + 29 0.335779956306367 0.159743685457131 0.753426977771106 1 1 1 + 29 0.327528796780719 0.324422451729590 0.011145378606855 1 1 1 + 29 0.501260454150284 0.496426499047989 0.007444363273888 1 1 1 + 29 0.504035909542526 0.332176136396941 0.237889546915343 1 1 1 + 29 0.332111771528536 0.501463182962997 0.256812608362164 1 1 1 + 29 0.337547731116369 0.339741187321539 0.494221177423582 1 1 1 + 29 0.494642009571848 0.491867373324637 0.508695713527535 1 1 1 + 29 0.504658846921458 0.338378569438709 0.752886100128968 1 1 1 + 29 0.338576531607525 0.497788387958768 0.759538337516390 1 1 1 + 29 0.339758467292646 0.672313333168582 0.011631520539547 1 1 1 + 29 0.503786657752189 0.833265619062684 0.011723974663523 1 1 1 + 29 0.495176394217567 0.668337850687786 0.255862007615009 1 1 1 + 29 0.335627916011932 0.836922876543976 0.261455457203301 1 1 1 + 29 0.338369960373742 0.660852450141045 0.507816004674173 1 1 1 + 29 0.495881630871903 0.838459979520759 0.494404472070451 1 1 1 + 29 0.493668934240164 0.660958865234755 0.759873672924511 1 1 1 + 29 0.340486378242959 0.834661095654237 0.753297292398564 1 1 1 + 29 0.660978635881371 0.001593246404931 -0.010900771079361 1 1 1 + 29 0.833096956579923 0.164381163307675 0.007113846508752 1 1 1 + 29 0.829683054611719 0.004018674248087 0.239249068903847 1 1 1 + 29 0.658888824319955 0.166919928962370 0.246200702306755 1 1 1 + 29 0.670725043444370 0.004093011801044 0.495360904055553 1 1 1 + 29 0.831463422643835 0.167008919614615 0.500955252854132 1 1 1 + 29 0.825119179619086 -0.006950027113889 0.745254528580835 1 1 1 + 29 0.667987164253951 0.173647505415699 0.758762508759054 1 1 1 + 29 0.672563517045287 0.328095806640785 0.002194757852371 1 1 1 + 29 0.841049287923803 0.498229938944045 0.006498031829745 1 1 1 + 29 0.824814243256336 0.327879543860900 0.243848694486762 1 1 1 + 29 0.661587935975135 0.503876257197826 0.242053919672602 1 1 1 + 29 0.660187295854281 0.338868530363557 0.511473044171845 1 1 1 + 29 0.836872297703191 0.498977041830353 0.494377726446333 1 1 1 + 29 0.838047073915073 0.339685395811333 0.753158039135225 1 1 1 + 29 0.664179662847184 0.505321019753713 0.739249996992214 1 1 1 + 29 0.672977957043536 0.665785079157169 -0.008835221623689 1 1 1 + 29 0.834620012759643 0.835261602938610 0.009157182651478 1 1 1 + 29 0.831468162348034 0.672913386128486 0.247533686475012 1 1 1 + 29 0.661053409308615 0.839044237513377 0.257034209159537 1 1 1 + 29 0.673869210244551 0.661602805302758 0.496637697732877 1 1 1 + 29 0.839256098623498 0.825594418426885 0.498947452328693 1 1 1 + 29 0.831362898592561 0.670798325695539 0.757371215397063 1 1 1 + 29 0.667701481593837 0.838569214139014 0.758897639151006 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.318827705239128 -0.148977712753529 0.716033596586633 + 29 0.063035593975498 0.822876070959483 -0.328122440741222 + 29 -0.772971405896006 -0.077453154056611 0.280121893859948 + 29 0.551508021458442 -0.798226445767459 0.601489444202493 + 29 -0.109816852234441 0.395542116350160 -0.797441075385904 + 29 -0.609006388689884 -0.212677362083297 -0.464544545634733 + 29 0.524002471074809 -0.152085313723761 -0.616033115319452 + 29 0.415354043945758 0.442091582701272 -0.572506126294473 + 29 -0.216731556176783 -0.111491315711610 -0.228285092900134 + 29 -0.534306027674846 -0.407288445576110 0.501253761241255 + 29 1.017041021826957 -0.007462249833817 0.238844296685077 + 29 0.347169446912578 0.435994453560375 -0.000285713007052 + 29 0.150437986694232 0.255536329378171 0.872297887657562 + 29 -0.349202206112092 -0.527165724660496 0.047718083161143 + 29 0.250461940885735 0.211298809367617 -0.306722511150916 + 29 -0.681336188422445 -0.790690644170727 -0.292435389654193 + 29 0.068718452726007 0.561392988557502 -0.431498841335136 + 29 -0.444554116885954 -0.568128426535381 -0.276770099385160 + 29 0.160103743040759 -0.213071587503122 0.335481718241702 + 29 -0.546353610548716 0.109674438927308 0.201386885900403 + 29 -0.392684725766299 -0.075706706197829 0.056888584550257 + 29 0.583333413121659 0.358251474434310 -0.439959381346269 + 29 -0.709006178871954 0.090078033239641 0.389598262402700 + 29 -0.287712261327712 -0.019503737557162 -0.356440461952306 + 29 0.387590392165256 0.648950078403158 0.015625820889404 + 29 0.686630316391054 -0.576139531389656 -0.513122869635326 + 29 0.602390359456997 -1.091835519769265 -0.568330514454466 + 29 -0.641069935098917 0.623440687398549 0.101438040579270 + 29 -0.054798803384015 -0.420190786613480 0.260692359185408 + 29 0.702762119657531 0.292762217432355 -0.336457825221985 + 29 0.380009042001789 -0.469943398477306 -0.260299623117915 + 29 -0.072615926982885 -0.621272773793165 0.498666791198513 + 29 -0.657790133173162 -0.634808781334428 0.587316259359599 + 29 0.141666333895289 -0.260894242257822 0.272152564052041 + 29 0.373917535809493 0.034342954443738 -0.465534996505816 + 29 -0.121237979848808 0.062693389994631 0.476717676393973 + 29 0.039287294462502 0.802521942341840 -0.560543748495452 + 29 -0.525038890008505 -0.885200441393875 0.716408762187224 + 29 0.570296091291535 0.621639405603899 -0.493155550818070 + 29 0.777301662224813 -0.051066463949008 -0.303482325233394 + 29 0.735849432547909 0.386749434743443 0.307973293067509 + 29 0.272724593434438 0.189694712581526 0.748153202966278 + 29 -0.630552892492883 0.250617191493896 -0.109229260742889 + 29 0.362725368764004 0.127158624828488 0.777475154472954 + 29 0.518164686358630 -0.353698787428851 -0.125140537428062 + 29 -0.636169402000817 0.626540844727587 -0.581069043435519 + 29 -0.718482364127336 -0.575005608430590 0.261794589072041 + 29 0.381214645528983 0.165990998005780 -0.178395427756102 + 29 -0.685503036877861 0.128699487043361 -0.548958775107225 + 29 -0.235652381134371 0.101765129189226 0.658887076732254 + 29 0.120903205316698 0.234009829180639 -0.599356937439383 + 29 -0.559994002641121 0.183991704302726 -0.096001402911324 + 29 0.162559879190835 0.244481069228090 -0.131796223793846 + 29 0.117483306226895 -0.367526830465687 0.002574036678759 + 29 -0.773717214531316 -0.709293763954399 -0.195164135522245 + 29 -0.356377815563618 0.411172340284934 0.798973279568080 + 29 0.336335375803080 -0.790326855841171 0.373714933805920 + 29 0.520393691525617 -0.277505227040960 -0.019848732528764 + 29 -0.603707600506092 -0.378283046213073 -0.803098255405210 + 29 -0.479627263369933 0.235058966748515 -0.439491594738059 + 29 -0.875506182141757 0.252622449441533 0.777554926160855 + 29 0.389010988707214 0.090513540315289 0.128798127565127 + 29 0.753563057100720 0.700733815145620 0.107267683574553 + 29 -0.456562069629872 0.228749796194537 -0.783036493027371 + 29 0.581418136663731 -0.031356646015930 -0.534866223447837 + 29 0.324687275672131 -0.147583897021734 0.430417650938807 + 29 -0.045306701987499 0.654389040596700 0.065985070133209 + 29 -0.858334436859164 0.678309323715600 0.181042737284584 + 29 0.747996504280096 -0.491345786972412 -0.103734041680217 + 29 0.865004140745566 -0.658391562430600 -0.030459397399742 + 29 -0.294696972492334 0.337490182417189 0.318143114698339 + 29 0.260663767848216 0.901561039874845 0.722535009806943 + Velocity (bohr/fs) + 29 -0.000772121590557 -0.000463649538077 0.000606877141878 + 29 -0.002750928544142 0.002440827510830 -0.002610506096934 + 29 -0.002471205257656 -0.003307327999665 -0.000986772268842 + 29 0.002469112710368 -0.000329012297230 0.002243255980809 + 29 -0.005024921598995 -0.000105686398190 -0.003507249528906 + 29 -0.001182126381710 -0.002784267112519 -0.000268056797581 + 29 0.002335210237087 -0.002189925793708 -0.002664399275987 + 29 0.001361290658817 -0.000755457225213 -0.003230164769887 + 29 -0.001116731543904 -0.004263689554910 0.002428013325742 + 29 -0.004383171631618 -0.004075980148289 0.003815723706117 + 29 0.001516429097141 0.000510410221700 0.005623767945473 + 29 0.001731638798516 0.003064120848009 0.002065536739215 + 29 0.000368471070072 0.000219455646339 0.001415334127994 + 29 -0.001459645690557 -0.000485690646605 0.004574565466462 + 29 0.005341992554510 0.000185291592417 -0.002146977487591 + 29 -0.002798053371974 -0.003111241678814 0.001644822243904 + 29 -0.001405639761531 0.003443591195197 -0.001256990963109 + 29 -0.001482086164310 -0.001878485723023 -0.000956671894819 + 29 0.002119147167964 0.000128301919931 0.004415814752933 + 29 -0.001197376225542 -0.001863485505337 0.002629491817913 + 29 -0.000799744018181 -0.001872246814043 0.003255664111425 + 29 0.003988259123276 -0.000485616762136 0.000117931959582 + 29 -0.003636214375477 -0.003148736742332 0.003257973171693 + 29 -0.000459834281058 0.004057370546745 -0.004014196218910 + 29 0.001113574289567 0.003594125997695 0.002772017597048 + 29 0.002227877918685 -0.002281768945784 -0.005040805157520 + 29 0.002193395431712 -0.001004719855944 -0.002367585731845 + 29 -0.002666899433610 -0.000043464991881 0.003787427622737 + 29 0.002555343826731 0.002126532883282 -0.000643243664998 + 29 0.003289451918667 0.002323506504920 -0.001391582128879 + 29 0.003646440084365 -0.001826811653853 -0.004847410878832 + 29 0.002296863519858 -0.002935728227530 -0.000292092038237 + 29 -0.001879172120258 -0.004496059597978 0.003468981860593 + 29 0.000468284985744 -0.001939384125645 0.002861544825903 + 29 0.001698415183325 -0.001028024906665 -0.004639788545855 + 29 -0.000445666521696 0.000925738666897 0.001719408621402 + 29 0.003141494864662 0.001819775387453 -0.000812449733595 + 29 -0.002139017675026 -0.002961101047680 0.001617040613144 + 29 0.001302095455037 0.001494184016869 0.003523459124088 + 29 0.001011841877057 -0.001523839229249 0.006271468967410 + 29 0.002099276857063 0.002866528776926 0.004850269036583 + 29 0.001875194842338 -0.000766139887564 0.003204143635720 + 29 -0.001236087880860 0.000282645665818 0.003459996342200 + 29 0.000245661935446 0.002383393818352 0.002948806504929 + 29 0.001911516450444 -0.003275338024994 0.004582447253473 + 29 -0.000630489185915 0.001503977876000 -0.000531070083292 + 29 -0.002060381887725 -0.002082648149163 0.003994450807479 + 29 0.004118995941146 0.000274856367904 0.002463971629212 + 29 -0.001808109358119 0.000772868205941 -0.003572053084831 + 29 0.000806116735191 -0.002266025368129 0.001107649622448 + 29 -0.003487219845799 0.002182000868910 -0.003334364866123 + 29 -0.004020288973408 -0.000512005567966 -0.001472906389859 + 29 0.002658170518722 0.002241623541678 -0.001903258321058 + 29 -0.002031308887748 0.001729302919691 0.000508488748296 + 29 -0.003388550231383 -0.002648959041777 -0.001676850119026 + 29 0.002448279381043 0.003920261635472 0.001566522192366 + 29 0.003340964105012 -0.001009322661381 -0.000412880885117 + 29 0.003992639220955 -0.000255974749387 0.003340451204730 + 29 -0.004210038881249 -0.002785539275656 0.000000777614433 + 29 -0.002208109616912 0.002146947156236 -0.002459866217761 + 29 -0.001633540569536 0.003358912602384 0.002967959956636 + 29 0.001265548557928 -0.001136791197464 -0.003516397488190 + 29 0.000761349983837 0.002290949108640 0.001253402778851 + 29 -0.000095856244231 0.003235513682185 -0.002486715092613 + 29 0.002684817691360 -0.000521209537487 -0.002501155326133 + 29 -0.000235767204869 0.002096181979366 0.003211581013652 + 29 -0.001309647928037 0.002412546557333 -0.001590367233972 + 29 -0.001094747777408 0.001884321583468 0.002969257070068 + 29 0.002524710927160 -0.001991203173023 -0.001249456561227 + 29 0.001314368052821 -0.003418290593161 -0.000516027527385 + 29 -0.000465996035370 0.001881328529194 0.002706881109466 + 29 -0.000274657368175 0.000617408551972 0.001761436449663 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459063E+06 + 29 0.1661400938E+03 -0.1678678676E+04 0.1899873908E+02 + 29 0.1661909471E+03 -0.1678505820E+04 0.1900017611E+02 + 29 0.1661853311E+03 -0.1678436407E+04 0.1900015044E+02 + 29 0.1662154772E+03 -0.1678344286E+04 0.1900118405E+02 + 29 0.1662328122E+03 -0.1678316448E+04 0.1900068312E+02 + 29 0.1662284976E+03 -0.1678234110E+04 0.1900172112E+02 + 29 0.1661527069E+03 -0.1678633106E+04 0.1900068554E+02 + 29 0.1661576716E+03 -0.1678754392E+04 0.1899711032E+02 + 29 0.1661825115E+03 -0.1678507215E+04 0.1899920019E+02 + 29 0.1661475067E+03 -0.1678896079E+04 0.1899571528E+02 + 29 0.1662416452E+03 -0.1678187252E+04 0.1900211184E+02 + 29 0.1661747926E+03 -0.1678569127E+04 0.1900010274E+02 + 29 0.1662009475E+03 -0.1678322902E+04 0.1900091146E+02 + 29 0.1661883362E+03 -0.1678280943E+04 0.1900133380E+02 + 29 0.1661785059E+03 -0.1678493014E+04 0.1899919240E+02 + 29 0.1662625793E+03 -0.1678241675E+04 0.1900232885E+02 + 29 0.1662155058E+03 -0.1678384902E+04 0.1900071216E+02 + 29 0.1661266247E+03 -0.1678665506E+04 0.1900091158E+02 + 29 0.1661459289E+03 -0.1678690873E+04 0.1899794157E+02 + 29 0.1662181532E+03 -0.1678326035E+04 0.1899976634E+02 + 29 0.1661910836E+03 -0.1678373017E+04 0.1900006913E+02 + 29 0.1661908453E+03 -0.1678634781E+04 0.1899767148E+02 + 29 0.1661346668E+03 -0.1678857198E+04 0.1899767663E+02 + 29 0.1661546208E+03 -0.1678425242E+04 0.1900098749E+02 + 29 0.1661393717E+03 -0.1678895528E+04 0.1899536812E+02 + 29 0.1662258446E+03 -0.1678266140E+04 0.1900156449E+02 + 29 0.1662679321E+03 -0.1678130885E+04 0.1900197608E+02 + 29 0.1661773377E+03 -0.1678653316E+04 0.1899782702E+02 + 29 0.1661922295E+03 -0.1678215166E+04 0.1900307337E+02 + 29 0.1661286089E+03 -0.1678724510E+04 0.1899733663E+02 + 29 0.1662154503E+03 -0.1678277418E+04 0.1900062607E+02 + 29 0.1661395207E+03 -0.1678689961E+04 0.1899888430E+02 + 29 0.1661812842E+03 -0.1678496932E+04 0.1900072145E+02 + 29 0.1661727359E+03 -0.1678368556E+04 0.1900268661E+02 + 29 0.1661759142E+03 -0.1678414504E+04 0.1899928529E+02 + 29 0.1661969765E+03 -0.1678403404E+04 0.1899924339E+02 + 29 0.1662414691E+03 -0.1678430897E+04 0.1899886395E+02 + 29 0.1663057874E+03 -0.1678149912E+04 0.1900222431E+02 + 29 0.1662117216E+03 -0.1678320160E+04 0.1899998117E+02 + 29 0.1661681393E+03 -0.1678411632E+04 0.1900074660E+02 + 29 0.1661689827E+03 -0.1678539849E+04 0.1900145198E+02 + 29 0.1662225044E+03 -0.1678306551E+04 0.1900039693E+02 + 29 0.1661838324E+03 -0.1678478327E+04 0.1899876180E+02 + 29 0.1662296258E+03 -0.1678253496E+04 0.1900193799E+02 + 29 0.1661773729E+03 -0.1678512931E+04 0.1899907715E+02 + 29 0.1662223596E+03 -0.1678342925E+04 0.1900103136E+02 + 29 0.1661744498E+03 -0.1678476026E+04 0.1900015991E+02 + 29 0.1661460631E+03 -0.1678664557E+04 0.1899832710E+02 + 29 0.1662689767E+03 -0.1678041397E+04 0.1900168115E+02 + 29 0.1661917577E+03 -0.1678469069E+04 0.1899940899E+02 + 29 0.1662075020E+03 -0.1678423456E+04 0.1899808756E+02 + 29 0.1662251883E+03 -0.1678195330E+04 0.1900207927E+02 + 29 0.1661701535E+03 -0.1678360721E+04 0.1900016657E+02 + 29 0.1661095387E+03 -0.1678702961E+04 0.1899850202E+02 + 29 0.1661591291E+03 -0.1678501766E+04 0.1899995642E+02 + 29 0.1662040455E+03 -0.1678289541E+04 0.1900164128E+02 + 29 0.1662402162E+03 -0.1678154201E+04 0.1900156418E+02 + 29 0.1661446473E+03 -0.1678509418E+04 0.1899916733E+02 + 29 0.1661651550E+03 -0.1678721496E+04 0.1899854741E+02 + 29 0.1661313726E+03 -0.1678562099E+04 0.1900076144E+02 + 29 0.1662090923E+03 -0.1678415069E+04 0.1899956087E+02 + 29 0.1661567398E+03 -0.1678517164E+04 0.1899881326E+02 + 29 0.1662026089E+03 -0.1678339173E+04 0.1900207357E+02 + 29 0.1662112363E+03 -0.1678487585E+04 0.1899889758E+02 + 29 0.1661639756E+03 -0.1678532303E+04 0.1899952799E+02 + 29 0.1662110666E+03 -0.1678317772E+04 0.1900001480E+02 + 29 0.1661887663E+03 -0.1678206534E+04 0.1900300871E+02 + 29 0.1661961986E+03 -0.1678449916E+04 0.1899930867E+02 + 29 0.1661423374E+03 -0.1678794923E+04 0.1899741335E+02 + 29 0.1662246562E+03 -0.1678220631E+04 0.1900253421E+02 + 29 0.1662088993E+03 -0.1678444066E+04 0.1899885129E+02 + 29 0.1661981407E+03 -0.1678497488E+04 0.1899975471E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2700000000E+02, Etot,Ep,Ek (eV) = -0.3576787990E+06 -0.3576801671E+06 0.1368088447E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2700000000E+02 0.14700E+03 0.50000E+03 0.37627E+03 0.10000E+03 0.10159E+05 + TOTAL MOMENTUM + 0.72724E+00 -0.68716E+00 0.30740E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.8243185635E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729518E+03 -0.103121E+01 -0.646035E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.103122E+01 0.729405E+03 -0.246669E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.645915E-01 -0.246663E+00 0.729955E+03 + Pressure Internal(Hartree/bohr^3) + -0.4647679157E-02 0.6569774311E-05 0.4115437643E-06 + 0.6569774311E-05 -0.4646962339E-02 0.1571480753E-05 + 0.4115437643E-06 0.1571480753E-05 -0.4650468857E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997348296713632 0.998551068729582 0.006884622466536 1 1 1 + 29 0.163486407171131 0.173976193520062 0.992331045641448 1 1 1 + 29 0.159502146280762 0.995212304234507 0.250366240462513 1 1 1 + 29 0.005929117320314 0.162127348670260 0.258814709483662 1 1 1 + 29 0.992723391855051 0.001939592490088 0.486969134347811 1 1 1 + 29 0.161966351186026 0.161780367336919 0.496046534711873 1 1 1 + 29 0.172542281831071 0.996331709050592 0.740116329781710 1 1 1 + 29 0.003935020432834 0.168022493749049 0.739240229589613 1 1 1 + 29 0.997205997845634 0.327205745629522 0.002971043970658 1 1 1 + 29 0.158145606228658 0.492435922805530 0.011370940876456 1 1 1 + 29 0.173845563248584 0.334003304485779 0.262946989421835 1 1 1 + 29 0.004141079694358 0.506413701282299 0.254214946712380 1 1 1 + 29 0.001316000326177 0.334878818397328 0.509641762013086 1 1 1 + 29 0.163073332138084 0.496737822385587 0.509348164028566 1 1 1 + 29 0.174919147610240 0.334489826558263 0.743524344324576 1 1 1 + 29 0.993008718068698 0.491975477618384 0.751048525911185 1 1 1 + 29 0.998390461577459 0.674065708777856 0.994303726780302 1 1 1 + 29 0.162389648152447 0.827973712869503 0.995921388312426 1 1 1 + 29 0.170293008087936 0.665738755637737 0.261328538314748 1 1 1 + 29 0.995721848183631 0.831466936504471 0.256584422514890 1 1 1 + 29 0.996904924301393 0.663786916534626 0.506949313382867 1 1 1 + 29 0.174954943942531 0.834541138290549 0.497093048380129 1 1 1 + 29 0.158207456348079 0.662925300623992 0.759434026187972 1 1 1 + 29 0.998016371943508 0.838430566179899 0.739612194351741 1 1 1 + 29 0.336753972056702 0.008060916360038 0.005575979589810 1 1 1 + 29 0.506452071453495 0.160828783494800 0.986063901041741 1 1 1 + 29 0.505968053940480 0.993167592981857 0.241138884656487 1 1 1 + 29 0.326424870878239 0.169825012908300 0.258284112200962 1 1 1 + 29 0.336386169490348 0.000557763832952 0.500829460308189 1 1 1 + 29 0.507915176118614 0.171266232593319 0.494918917155347 1 1 1 + 29 0.506735057070309 0.995396403700212 0.738511204709426 1 1 1 + 29 0.335896468473255 0.159599755970881 0.753399622165334 1 1 1 + 29 0.327438484596395 0.324199811195660 0.011402027303516 1 1 1 + 29 0.501283115229833 0.496330372247936 0.007658297029211 1 1 1 + 29 0.504119076212644 0.332123975278534 0.237542923051733 1 1 1 + 29 0.332090110054221 0.501509499938541 0.256937871226647 1 1 1 + 29 0.337706119990734 0.339827488225081 0.494165503142129 1 1 1 + 29 0.494537646019166 0.491724006730829 0.508810708645150 1 1 1 + 29 0.504720624861728 0.338449690153133 0.753158201684331 1 1 1 + 29 0.338622203500754 0.497711782240736 0.760016636146500 1 1 1 + 29 0.339859350532690 0.672455406570614 0.011995741698111 1 1 1 + 29 0.503879459954894 0.833225599011833 0.011958873669749 1 1 1 + 29 0.495118371119740 0.668350374557876 0.256125276922796 1 1 1 + 29 0.335637788564428 0.837042362931354 0.261670704876948 1 1 1 + 29 0.338462881854126 0.660689498576150 0.508164476032936 1 1 1 + 29 0.495854233213393 0.838531560629000 0.494370329856913 1 1 1 + 29 0.493569894054468 0.660857697839485 0.760173542580977 1 1 1 + 29 0.340691747062711 0.834673817500391 0.753485829322395 1 1 1 + 29 0.660892106433875 0.001631381289602 0.988834369624917 1 1 1 + 29 0.833139316848560 0.164266004944611 0.007190853852835 1 1 1 + 29 0.829506085218350 0.004127242450488 0.239002744809934 1 1 1 + 29 0.658689690101381 0.166892783998486 0.246090123346080 1 1 1 + 29 0.670858160234231 0.004204518114157 0.495218097461031 1 1 1 + 29 0.831360008961701 0.167098827612034 0.500993748248238 1 1 1 + 29 0.824953445341089 0.992921141983770 0.745129538582018 1 1 1 + 29 0.668113306755051 0.173842627670111 0.758872811214660 1 1 1 + 29 0.672729904439789 0.328050353004259 0.002159561229851 1 1 1 + 29 0.841247302404771 0.498218950004926 0.006751307663912 1 1 1 + 29 0.824605831061420 0.327741501726554 0.243857171647638 1 1 1 + 29 0.661479765542063 0.503983047656155 0.241872170594486 1 1 1 + 29 0.660110910896324 0.339036409257633 0.511689742047244 1 1 1 + 29 0.836933496663063 0.498918994865348 0.494109979143802 1 1 1 + 29 0.838080260426901 0.339796204986992 0.753251870722661 1 1 1 + 29 0.664178012081477 0.505482833123611 0.739069814994044 1 1 1 + 29 0.673109492625686 0.665758974225676 0.990980901032294 1 1 1 + 29 0.834605836208655 0.835368503429388 0.009395975675653 1 1 1 + 29 0.831402334263086 0.673030660533258 0.247412510872535 1 1 1 + 29 0.661004116462997 0.839134666383914 0.257257258072396 1 1 1 + 29 0.673991495447660 0.661505671773757 0.496544128064808 1 1 1 + 29 0.839316436937577 0.825426376178571 0.498908678107926 1 1 1 + 29 0.831341422518278 0.670890985093145 0.757572949968915 1 1 1 + 29 0.667685788273170 0.838594096555755 0.759023509272717 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002651703286368 -0.001448931270419 0.006884622466536 1 1 1 + 29 0.163486407171131 0.173976193520062 -0.007668954358551 1 1 1 + 29 0.159502146280762 -0.004787695765494 0.250366240462513 1 1 1 + 29 0.005929117320314 0.162127348670260 0.258814709483662 1 1 1 + 29 -0.007276608144948 0.001939592490088 0.486969134347811 1 1 1 + 29 0.161966351186026 0.161780367336920 0.496046534711873 1 1 1 + 29 0.172542281831071 -0.003668290949409 0.740116329781711 1 1 1 + 29 0.003935020432834 0.168022493749049 0.739240229589613 1 1 1 + 29 -0.002794002154366 0.327205745629522 0.002971043970658 1 1 1 + 29 0.158145606228658 0.492435922805530 0.011370940876456 1 1 1 + 29 0.173845563248584 0.334003304485779 0.262946989421835 1 1 1 + 29 0.004141079694358 0.506413701282299 0.254214946712380 1 1 1 + 29 0.001316000326177 0.334878818397327 0.509641762013085 1 1 1 + 29 0.163073332138084 0.496737822385586 0.509348164028566 1 1 1 + 29 0.174919147610240 0.334489826558262 0.743524344324576 1 1 1 + 29 -0.006991281931302 0.491975477618384 0.751048525911186 1 1 1 + 29 -0.001609538422540 0.674065708777855 -0.005696273219697 1 1 1 + 29 0.162389648152447 0.827973712869502 -0.004078611687573 1 1 1 + 29 0.170293008087936 0.665738755637737 0.261328538314748 1 1 1 + 29 -0.004278151816368 0.831466936504471 0.256584422514890 1 1 1 + 29 -0.003095075698608 0.663786916534626 0.506949313382867 1 1 1 + 29 0.174954943942531 0.834541138290549 0.497093048380129 1 1 1 + 29 0.158207456348079 0.662925300623992 0.759434026187971 1 1 1 + 29 -0.001983628056492 0.838430566179899 0.739612194351741 1 1 1 + 29 0.336753972056701 0.008060916360038 0.005575979589810 1 1 1 + 29 0.506452071453495 0.160828783494801 -0.013936098958259 1 1 1 + 29 0.505968053940480 -0.006832407018143 0.241138884656487 1 1 1 + 29 0.326424870878240 0.169825012908301 0.258284112200962 1 1 1 + 29 0.336386169490348 0.000557763832953 0.500829460308190 1 1 1 + 29 0.507915176118615 0.171266232593319 0.494918917155347 1 1 1 + 29 0.506735057070309 -0.004603596299788 0.738511204709427 1 1 1 + 29 0.335896468473255 0.159599755970881 0.753399622165334 1 1 1 + 29 0.327438484596395 0.324199811195660 0.011402027303516 1 1 1 + 29 0.501283115229832 0.496330372247936 0.007658297029210 1 1 1 + 29 0.504119076212644 0.332123975278533 0.237542923051733 1 1 1 + 29 0.332090110054221 0.501509499938541 0.256937871226647 1 1 1 + 29 0.337706119990734 0.339827488225081 0.494165503142130 1 1 1 + 29 0.494537646019166 0.491724006730829 0.508810708645150 1 1 1 + 29 0.504720624861728 0.338449690153133 0.753158201684331 1 1 1 + 29 0.338622203500753 0.497711782240736 0.760016636146500 1 1 1 + 29 0.339859350532690 0.672455406570615 0.011995741698111 1 1 1 + 29 0.503879459954894 0.833225599011833 0.011958873669749 1 1 1 + 29 0.495118371119740 0.668350374557875 0.256125276922796 1 1 1 + 29 0.335637788564429 0.837042362931355 0.261670704876948 1 1 1 + 29 0.338462881854126 0.660689498576150 0.508164476032935 1 1 1 + 29 0.495854233213393 0.838531560629000 0.494370329856913 1 1 1 + 29 0.493569894054468 0.660857697839485 0.760173542580976 1 1 1 + 29 0.340691747062712 0.834673817500392 0.753485829322395 1 1 1 + 29 0.660892106433875 0.001631381289601 -0.011165630375083 1 1 1 + 29 0.833139316848560 0.164266004944611 0.007190853852835 1 1 1 + 29 0.829506085218350 0.004127242450488 0.239002744809933 1 1 1 + 29 0.658689690101381 0.166892783998486 0.246090123346080 1 1 1 + 29 0.670858160234231 0.004204518114157 0.495218097461032 1 1 1 + 29 0.831360008961701 0.167098827612034 0.500993748248239 1 1 1 + 29 0.824953445341090 -0.007078858016229 0.745129538582018 1 1 1 + 29 0.668113306755050 0.173842627670111 0.758872811214660 1 1 1 + 29 0.672729904439789 0.328050353004260 0.002159561229851 1 1 1 + 29 0.841247302404771 0.498218950004926 0.006751307663911 1 1 1 + 29 0.824605831061421 0.327741501726554 0.243857171647638 1 1 1 + 29 0.661479765542063 0.503983047656155 0.241872170594486 1 1 1 + 29 0.660110910896324 0.339036409257633 0.511689742047243 1 1 1 + 29 0.836933496663062 0.498918994865347 0.494109979143801 1 1 1 + 29 0.838080260426901 0.339796204986992 0.753251870722661 1 1 1 + 29 0.664178012081478 0.505482833123612 0.739069814994044 1 1 1 + 29 0.673109492625686 0.665758974225676 -0.009019098967706 1 1 1 + 29 0.834605836208654 0.835368503429387 0.009395975675653 1 1 1 + 29 0.831402334263086 0.673030660533258 0.247412510872535 1 1 1 + 29 0.661004116462997 0.839134666383915 0.257257258072396 1 1 1 + 29 0.673991495447660 0.661505671773756 0.496544128064809 1 1 1 + 29 0.839316436937577 0.825426376178571 0.498908678107926 1 1 1 + 29 0.831341422518277 0.670890985093145 0.757572949968915 1 1 1 + 29 0.667685788273170 0.838594096555755 0.759023509272716 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.322850800985524 -0.147497270024883 0.717772375939888 + 29 0.052490687108165 0.837004721091189 -0.335303586565781 + 29 -0.781248544590240 -0.084827814827763 0.275125711266412 + 29 0.563213799560146 -0.798607779346790 0.609361549768988 + 29 -0.115397563424027 0.393712261238359 -0.804633639904500 + 29 -0.614121583680892 -0.213254429049153 -0.471618589627374 + 29 0.524960586339728 -0.156922125074252 -0.626888773575420 + 29 0.421665066579367 0.442474229444167 -0.580964725520463 + 29 -0.214094775164258 -0.120958035129439 -0.224274803181487 + 29 -0.545562647128801 -0.414222700338199 0.511147406678050 + 29 1.024700122011330 -0.006533253092575 0.247119709542847 + 29 0.349867123913610 0.440331959862653 -0.000544497795258 + 29 0.151064180754340 0.258778679404204 0.876521349522913 + 29 -0.359522513837467 -0.532053380101156 0.057872552597964 + 29 0.263601361104939 0.219218298413418 -0.314342214030040 + 29 -0.693606449676921 -0.800734381240777 -0.294188562666077 + 29 0.069852910340506 0.568404522150678 -0.439525916332016 + 29 -0.448961337316686 -0.574374566930393 -0.277495107230882 + 29 0.164223710879088 -0.212326630356899 0.343265413390426 + 29 -0.554920859313267 0.107022440704052 0.209856446477791 + 29 -0.394871898574047 -0.079764734059800 0.061442474116291 + 29 0.590155750502546 0.359611160126267 -0.448907300513533 + 29 -0.717894653036544 0.087435711242840 0.392692338807088 + 29 -0.294073227489946 -0.007660076308986 -0.370377970862903 + 29 0.393513203618410 0.659256465371541 0.019930991973627 + 29 0.691836039217762 -0.583076174982911 -0.522580650228943 + 29 0.608442232540168 -1.099353447303466 -0.578148700184846 + 29 -0.646289700989113 0.624044474134341 0.109377031121767 + 29 -0.051734194934975 -0.413329412358830 0.260063498621330 + 29 0.712077000602856 0.295534406335941 -0.345328749720648 + 29 0.386000757993398 -0.480937087681752 -0.269908512723029 + 29 -0.067131676535062 -0.629511870505000 0.498445381283559 + 29 -0.661646684368466 -0.642100378541771 0.592801839654877 + 29 0.145999867133943 -0.274189475558665 0.280396080776685 + 29 0.379508579741424 0.036458010116836 -0.480978978991670 + 29 -0.120542046571605 0.068334269816335 0.484042949837212 + 29 0.043000052447971 0.810231986749562 -0.566723759638958 + 29 -0.532360541065675 -0.897421853570325 0.717974296037156 + 29 0.573221590925653 0.625913574285946 -0.489542590138177 + 29 0.782822266358816 -0.054132069226263 -0.295960971731338 + 29 0.744564874384186 0.393679190035639 0.315240040058141 + 29 0.275470953500948 0.190657458034302 0.757632184360853 + 29 -0.635361180993782 0.251096072482726 -0.107007027519073 + 29 0.359498856524593 0.133472590886601 0.788473471381799 + 29 0.527042416238754 -0.364189460414679 -0.122276745969461 + 29 -0.639441619609579 0.634503793360198 -0.582791541733927 + 29 -0.724875988322712 -0.577456233684598 0.263583587757967 + 29 0.391345719172917 0.163177087687297 -0.175490587195667 + 29 -0.693297287863109 0.131457623332241 -0.557872020027130 + 29 -0.233521335712104 0.097191548144067 0.666950993390273 + 29 0.109876047732791 0.236624865657697 -0.612481104670767 + 29 -0.575157017107819 0.183139696445443 -0.091698238218517 + 29 0.172445551521672 0.250896151317948 -0.134981235612097 + 29 0.111186217666676 -0.369138390420194 0.004782513828500 + 29 -0.784031577557386 -0.719640413689208 -0.197729418196868 + 29 -0.354479880610689 0.422517875597104 0.812781282749758 + 29 0.344970239604639 -0.799411407427459 0.372924416883294 + 29 0.529229871303507 -0.277213551259597 -0.021324730397510 + 29 -0.613871535641358 -0.385952689578300 -0.806836873591389 + 29 -0.491768089526747 0.242286423130465 -0.449008647373072 + 29 -0.882021515771954 0.259568882746966 0.788206730106729 + 29 0.396403010626913 0.090718461799083 0.122620216894588 + 29 0.760597479179007 0.711648318812558 0.111723938375121 + 29 -0.460192094144290 0.235972894881868 -0.792001338779434 + 29 0.590818135914506 -0.031829662245050 -0.545256232396759 + 29 0.328739966683398 -0.147822341477705 0.445256775693327 + 29 -0.049516212364937 0.667662523410222 0.062745692663909 + 29 -0.866566403210474 0.687911557674026 0.186425073852901 + 29 0.752795828244033 -0.497119742982967 -0.105451683394126 + 29 0.877208169895229 -0.665745873203448 -0.035285328250161 + 29 -0.302467219842181 0.342127839635245 0.329096284806813 + 29 0.260691540565618 0.913802963567583 0.729993564503833 + Velocity (bohr/fs) + 29 -0.000735641646372 -0.000454977634063 0.000439758057270 + 29 -0.002978702093494 0.002380410408054 -0.002711502962219 + 29 -0.002428852004406 -0.003536309677305 -0.001145009672639 + 29 0.002492064409730 -0.000116340738984 0.002234600987957 + 29 -0.005375999520201 -0.000231338804260 -0.003537070452317 + 29 -0.001090420216034 -0.002933940016964 -0.000149129278583 + 29 0.002357707634908 -0.002311522176086 -0.002683202924927 + 29 0.001340810899458 -0.000945042343042 -0.003305598145768 + 29 -0.001138036548189 -0.004555422514857 0.002681272443525 + 29 -0.004557823428364 -0.004265601922548 0.003956990684144 + 29 0.001328375669189 0.000551563444001 0.005981843835418 + 29 0.001760357741036 0.003168126505676 0.002223763601868 + 29 0.000351765062145 0.000159644110085 0.001263174516596 + 29 -0.001465804356832 -0.000365091849598 0.004908990072180 + 29 0.005674314888660 0.000135347078630 -0.002218804195242 + 29 -0.002807422305082 -0.003112337132820 0.001858102669276 + 29 -0.001533873000526 0.003538887199996 -0.001223462464341 + 29 -0.001462437131653 -0.001852090701977 -0.000947338642170 + 29 0.002233043932195 0.000201487466001 0.004652713931953 + 29 -0.001124987934304 -0.002038400942322 0.002769505604154 + 29 -0.000743649219770 -0.001992396810743 0.003487237786360 + 29 0.004118737803385 -0.000629716223982 0.000259359360644 + 29 -0.003701999604395 -0.003416193180030 0.003390823980600 + 29 -0.000408372125998 0.004371981638464 -0.004213193725326 + 29 0.001082462332457 0.003674369660302 0.002978900902100 + 29 0.002193078812785 -0.002283753162710 -0.005272373046936 + 29 0.002180926684095 -0.000755237572757 -0.002378035811955 + 29 -0.002679275260888 -0.000232610192302 0.004045928394673 + 29 0.002766807069482 0.002413461327821 -0.000770048529334 + 29 0.003330491414555 0.002413726291918 -0.001396543530653 + 29 0.003811450565364 -0.001825004314802 -0.005139471409347 + 29 0.002493489259083 -0.002974129125203 -0.000462973871487 + 29 -0.001826474589683 -0.004650002201453 0.003558725886655 + 29 0.000461280000302 -0.002008128170356 0.002998272707979 + 29 0.001716191613966 -0.001117259531533 -0.004853946424975 + 29 -0.000443765183843 0.000977080719956 0.001707908600312 + 29 0.003369698502380 0.001718840592767 -0.000706726086907 + 29 -0.002145241193742 -0.002922224577890 0.001527156913047 + 29 0.001231430422501 0.001422725593554 0.003939533740370 + 29 0.000856904570050 -0.001624809289978 0.006840798147107 + 29 0.002039448606290 0.002969694451355 0.005128694818881 + 29 0.001937072558295 -0.000881437917476 0.003225106510943 + 29 -0.001142138939170 0.000229547992034 0.003757045535369 + 29 0.000156887351901 0.002527004745622 0.002941263437402 + 29 0.001902142351942 -0.003419111004334 0.004970057195048 + 29 -0.000488741260895 0.001431259467831 -0.000398357987149 + 29 -0.002003096126531 -0.002070397000772 0.004221942319417 + 29 0.004319201718236 0.000246863815966 0.002705285221715 + 29 -0.001741129994397 0.000793274651459 -0.003680602989448 + 29 0.000937705077462 -0.002469110094857 0.000994943644911 + 29 -0.003788519055131 0.002278915580593 -0.003409080029111 + 29 -0.004158929957316 -0.000605882003561 -0.001557688985672 + 29 0.002811735431184 0.002339416470420 -0.002009202536968 + 29 -0.002220853473057 0.001971399070706 0.000546314414951 + 29 -0.003415888042866 -0.002638873517948 -0.001746678751147 + 29 0.002741564291951 0.004096150061259 0.001446351397706 + 29 0.003495209466796 -0.000849781343427 -0.000555699310592 + 29 0.004141903478836 -0.000192940195329 0.003602273651498 + 29 -0.004350925947782 -0.002884917738482 0.000240643848485 + 29 -0.002232432342316 0.002240179150979 -0.002515806829439 + 29 -0.001496786058064 0.003539722097832 0.002961910809291 + 29 0.001245427174600 -0.001250800338385 -0.003823004334200 + 29 0.000594085619908 0.002255925785865 0.001316722748386 + 29 0.000033361040941 0.003413948461873 -0.002442448102495 + 29 0.002715713159597 -0.000551692815720 -0.002531713399365 + 29 -0.000351144405949 0.002300632890143 0.003326970889577 + 29 -0.001395768551639 0.002400285840538 -0.001731274341842 + 29 -0.000921612145012 0.001825049524197 0.003141798193819 + 29 0.002494411451489 -0.001996380466549 -0.001313935104075 + 29 0.001155464284943 -0.003482702242167 -0.000545733069764 + 29 -0.000412714798354 0.001924099799463 0.002817665912959 + 29 -0.000373338675892 0.000394260879096 0.001679902445333 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459081E+06 + 29 0.1661401953E+03 -0.1678681535E+04 0.1899866806E+02 + 29 0.1661924665E+03 -0.1678518236E+04 0.1900022635E+02 + 29 0.1661859214E+03 -0.1678448216E+04 0.1900021051E+02 + 29 0.1662164395E+03 -0.1678336545E+04 0.1900115849E+02 + 29 0.1662342308E+03 -0.1678325629E+04 0.1900075803E+02 + 29 0.1662306762E+03 -0.1678233768E+04 0.1900180251E+02 + 29 0.1661533405E+03 -0.1678646419E+04 0.1900078211E+02 + 29 0.1661583627E+03 -0.1678756558E+04 0.1899698574E+02 + 29 0.1661835511E+03 -0.1678502641E+04 0.1899915157E+02 + 29 0.1661487235E+03 -0.1678922749E+04 0.1899574610E+02 + 29 0.1662432194E+03 -0.1678189302E+04 0.1900218247E+02 + 29 0.1661764661E+03 -0.1678564866E+04 0.1900008924E+02 + 29 0.1662015461E+03 -0.1678317216E+04 0.1900087814E+02 + 29 0.1661897307E+03 -0.1678282413E+04 0.1900137494E+02 + 29 0.1661793595E+03 -0.1678496059E+04 0.1899914757E+02 + 29 0.1662648278E+03 -0.1678238239E+04 0.1900237243E+02 + 29 0.1662173710E+03 -0.1678381922E+04 0.1900070329E+02 + 29 0.1661267562E+03 -0.1678670633E+04 0.1900094399E+02 + 29 0.1661463592E+03 -0.1678695186E+04 0.1899788316E+02 + 29 0.1662192118E+03 -0.1678317596E+04 0.1899966327E+02 + 29 0.1661918322E+03 -0.1678359946E+04 0.1899995515E+02 + 29 0.1661923713E+03 -0.1678635221E+04 0.1899758604E+02 + 29 0.1661358748E+03 -0.1678874771E+04 0.1899771240E+02 + 29 0.1661544402E+03 -0.1678418459E+04 0.1900091644E+02 + 29 0.1661398312E+03 -0.1678904728E+04 0.1899523990E+02 + 29 0.1662282182E+03 -0.1678268157E+04 0.1900167944E+02 + 29 0.1662710522E+03 -0.1678147940E+04 0.1900214834E+02 + 29 0.1661790448E+03 -0.1678658849E+04 0.1899782783E+02 + 29 0.1661927018E+03 -0.1678186682E+04 0.1900299274E+02 + 29 0.1661290065E+03 -0.1678734597E+04 0.1899730751E+02 + 29 0.1662176834E+03 -0.1678291387E+04 0.1900075647E+02 + 29 0.1661395696E+03 -0.1678689428E+04 0.1899885849E+02 + 29 0.1661820804E+03 -0.1678507260E+04 0.1900079457E+02 + 29 0.1661744196E+03 -0.1678357734E+04 0.1900271932E+02 + 29 0.1661770816E+03 -0.1678422736E+04 0.1899929030E+02 + 29 0.1661972209E+03 -0.1678388007E+04 0.1899909902E+02 + 29 0.1662442528E+03 -0.1678428954E+04 0.1899883027E+02 + 29 0.1663087464E+03 -0.1678150802E+04 0.1900228718E+02 + 29 0.1662124317E+03 -0.1678321228E+04 0.1899995417E+02 + 29 0.1661685496E+03 -0.1678410799E+04 0.1900073481E+02 + 29 0.1661700252E+03 -0.1678538391E+04 0.1900147678E+02 + 29 0.1662235563E+03 -0.1678304411E+04 0.1900037310E+02 + 29 0.1661845733E+03 -0.1678478899E+04 0.1899872471E+02 + 29 0.1662313427E+03 -0.1678240516E+04 0.1900189446E+02 + 29 0.1661777858E+03 -0.1678510161E+04 0.1899899958E+02 + 29 0.1662241715E+03 -0.1678341436E+04 0.1900103911E+02 + 29 0.1661759839E+03 -0.1678489178E+04 0.1900027578E+02 + 29 0.1661456355E+03 -0.1678663956E+04 0.1899820545E+02 + 29 0.1662715911E+03 -0.1678040900E+04 0.1900178532E+02 + 29 0.1661931499E+03 -0.1678462210E+04 0.1899935595E+02 + 29 0.1662095055E+03 -0.1678421545E+04 0.1899807526E+02 + 29 0.1662272057E+03 -0.1678186139E+04 0.1900210246E+02 + 29 0.1661714104E+03 -0.1678350264E+04 0.1900011719E+02 + 29 0.1661088996E+03 -0.1678691595E+04 0.1899839144E+02 + 29 0.1661604415E+03 -0.1678510320E+04 0.1900001474E+02 + 29 0.1662056569E+03 -0.1678286972E+04 0.1900171023E+02 + 29 0.1662424129E+03 -0.1678151515E+04 0.1900159752E+02 + 29 0.1661445389E+03 -0.1678511479E+04 0.1899915015E+02 + 29 0.1661664496E+03 -0.1678733252E+04 0.1899858412E+02 + 29 0.1661316296E+03 -0.1678559890E+04 0.1900076325E+02 + 29 0.1662108735E+03 -0.1678429828E+04 0.1899965979E+02 + 29 0.1661565366E+03 -0.1678508612E+04 0.1899867932E+02 + 29 0.1662039154E+03 -0.1678341243E+04 0.1900217407E+02 + 29 0.1662126917E+03 -0.1678492024E+04 0.1899888645E+02 + 29 0.1661655421E+03 -0.1678538225E+04 0.1899957432E+02 + 29 0.1662120028E+03 -0.1678302272E+04 0.1899990086E+02 + 29 0.1661900081E+03 -0.1678196863E+04 0.1900304534E+02 + 29 0.1661975623E+03 -0.1678452371E+04 0.1899933206E+02 + 29 0.1661435320E+03 -0.1678807232E+04 0.1899743639E+02 + 29 0.1662269396E+03 -0.1678217945E+04 0.1900263990E+02 + 29 0.1662104228E+03 -0.1678447221E+04 0.1899882771E+02 + 29 0.1661998532E+03 -0.1678494798E+04 0.1899974150E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2800000000E+02, Etot,Ep,Ek (eV) = -0.3576785616E+06 -0.3576800808E+06 0.1519148195E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2800000000E+02 0.16323E+03 0.50000E+03 0.36866E+03 0.10000E+03 0.10322E+05 + TOTAL MOMENTUM + 0.79012E+00 -0.74657E+00 0.33393E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9074128875E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729370E+03 -0.107776E+01 -0.626418E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.107776E+01 0.729240E+03 -0.246546E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.626573E-01 -0.246518E+00 0.729815E+03 + Pressure Internal(Hartree/bohr^3) + -0.4646738759E-02 0.6866274577E-05 0.3991335697E-06 + 0.6866274577E-05 -0.4645908007E-02 0.1570629707E-05 + 0.3991335697E-06 0.1570629707E-05 -0.4649574407E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997313242687673 0.998529023979782 0.006910553987960 1 1 1 + 29 0.163334967027806 0.174091073680088 0.992128278013525 1 1 1 + 29 0.159384419635475 0.995033543041496 0.250276247912224 1 1 1 + 29 0.006051573620440 0.162127028906007 0.258978323220882 1 1 1 + 29 0.992451539196070 0.001925108167891 0.486708479841622 1 1 1 + 29 0.161915339000278 0.161633054494609 0.496040133048185 1 1 1 + 29 0.172658191165010 0.996215570237349 0.739918771587965 1 1 1 + 29 0.004000076806692 0.167971471170572 0.738994840199886 1 1 1 + 29 0.997149775217333 0.326975549719708 0.003177377380677 1 1 1 + 29 0.157918255748065 0.492222475345466 0.011666617938495 1 1 1 + 29 0.173905774838370 0.334031324246605 0.263399478341158 1 1 1 + 29 0.004227916311439 0.506571304706466 0.254384129143753 1 1 1 + 29 0.001332785431367 0.334885106818680 0.509728672347502 1 1 1 + 29 0.163001502105143 0.496723023782107 0.509721017442232 1 1 1 + 29 0.175205094510263 0.334495159140362 0.743358839899520 1 1 1 + 29 0.992871178700535 0.491823222254785 0.751192968085249 1 1 1 + 29 0.998312178712573 0.674241221393362 0.994215256929229 1 1 1 + 29 0.162318613909306 0.827883792645393 0.995852226624308 1 1 1 + 29 0.170405115629766 0.665750458415600 0.261678903520887 1 1 1 + 29 0.995668669094728 0.831362805327018 0.256792917759831 1 1 1 + 29 0.996869967442455 0.663686423883035 0.507213967072255 1 1 1 + 29 0.175159713326393 0.834506687430256 0.497117485142854 1 1 1 + 29 0.158024715682667 0.662751427677650 0.759687872794803 1 1 1 + 29 0.997997715218289 0.838652357166967 0.739295550617391 1 1 1 + 29 0.336806122279025 0.008242665466542 0.005802395789779 1 1 1 + 29 0.506558465019700 0.160717031091945 0.985668273800669 1 1 1 + 29 0.506074413944956 0.993136971405533 0.240964031683121 1 1 1 + 29 0.326293500194855 0.169808854509274 0.258590766799751 1 1 1 + 29 0.336526857489653 0.000683057779716 0.500768151471173 1 1 1 + 29 0.508079115346360 0.171386586335727 0.494816292462888 1 1 1 + 29 0.506925668174331 0.995307204284503 0.738123039629889 1 1 1 + 29 0.336023401983901 0.159453313691011 0.753359175801989 1 1 1 + 29 0.327350473436287 0.323968460226580 0.011666549751756 1 1 1 + 29 0.501305490086091 0.496230440403972 0.007883456721856 1 1 1 + 29 0.504203465680463 0.332067055516546 0.237178692273495 1 1 1 + 29 0.332068445608662 0.501558577830655 0.257062729531640 1 1 1 + 29 0.337876723323579 0.339909002085992 0.494117678234384 1 1 1 + 29 0.494432564235765 0.491582069131054 0.508919363828841 1 1 1 + 29 0.504779074595369 0.338517473745117 0.753463040128068 1 1 1 + 29 0.338660193373012 0.497629753708781 0.760540164213899 1 1 1 + 29 0.339957583830223 0.672603271966251 0.012382611754699 1 1 1 + 29 0.503975779056670 0.833179562044295 0.012196287650325 1 1 1 + 29 0.495064884297534 0.668360262040169 0.256412222434998 1 1 1 + 29 0.335643233321818 0.837169594423425 0.261886201711855 1 1 1 + 29 0.338555671353627 0.660518633666005 0.508543863599268 1 1 1 + 29 0.495833913823608 0.838599717010947 0.494346133020225 1 1 1 + 29 0.493473366887341 0.660756727126968 0.760491971321859 1 1 1 + 29 0.340908072856189 0.834685197594407 0.753693478179990 1 1 1 + 29 0.660808644946131 0.001670695820161 0.988560209019969 1 1 1 + 29 0.833188507103783 0.164140097829747 0.007259554814209 1 1 1 + 29 0.829313171892205 0.004241170553432 0.238749813215598 1 1 1 + 29 0.658482777445043 0.166860775166409 0.245972580619973 1 1 1 + 29 0.670999560302464 0.004321414961636 0.495066658749822 1 1 1 + 29 0.831246595089241 0.167201392303523 0.501035259946047 1 1 1 + 29 0.824785677809944 0.992792332974823 0.744998729569194 1 1 1 + 29 0.668254830125833 0.174047422930208 0.758974325189395 1 1 1 + 29 0.672904763206132 0.328012840333970 0.002113376353726 1 1 1 + 29 0.841453672460457 0.498211101703657 0.007025580492664 1 1 1 + 29 0.824389451326151 0.327597882028623 0.243883936490227 1 1 1 + 29 0.661369977946182 0.504094971567347 0.241685482774845 1 1 1 + 29 0.660041160836974 0.339214122405412 0.511906812463290 1 1 1 + 29 0.836993891915494 0.498854923022451 0.493817852039236 1 1 1 + 29 0.838105076000194 0.339905647564738 0.753350871605089 1 1 1 + 29 0.664182919970183 0.505654332196644 0.738892303392178 1 1 1 + 29 0.673243099003831 0.665731215988991 0.990794011980434 1 1 1 + 29 0.834585729641115 0.835486219559941 0.009644413554559 1 1 1 + 29 0.831331889925965 0.673147732119991 0.247280143420667 1 1 1 + 29 0.660963429978547 0.839222421725053 0.257494321743050 1 1 1 + 29 0.674112745958068 0.661407893616844 0.496445273510184 1 1 1 + 29 0.839368909530820 0.825254393378087 0.498867530374084 1 1 1 + 29 0.831322604200536 0.670986180436689 0.757783859196158 1 1 1 + 29 0.667665031592470 0.838607706828120 0.759143658852619 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002686757312328 -0.001470976020218 0.006910553987960 1 1 1 + 29 0.163334967027806 0.174091073680088 -0.007871721986475 1 1 1 + 29 0.159384419635475 -0.004966456958505 0.250276247912224 1 1 1 + 29 0.006051573620440 0.162127028906007 0.258978323220882 1 1 1 + 29 -0.007548460803929 0.001925108167890 0.486708479841622 1 1 1 + 29 0.161915339000278 0.161633054494609 0.496040133048185 1 1 1 + 29 0.172658191165010 -0.003784429762651 0.739918771587966 1 1 1 + 29 0.004000076806692 0.167971471170573 0.738994840199886 1 1 1 + 29 -0.002850224782666 0.326975549719708 0.003177377380677 1 1 1 + 29 0.157918255748065 0.492222475345466 0.011666617938495 1 1 1 + 29 0.173905774838369 0.334031324246605 0.263399478341159 1 1 1 + 29 0.004227916311440 0.506571304706466 0.254384129143753 1 1 1 + 29 0.001332785431366 0.334885106818680 0.509728672347502 1 1 1 + 29 0.163001502105143 0.496723023782106 0.509721017442231 1 1 1 + 29 0.175205094510264 0.334495159140361 0.743358839899520 1 1 1 + 29 -0.007128821299465 0.491823222254784 0.751192968085249 1 1 1 + 29 -0.001687821287427 0.674241221393361 -0.005784743070770 1 1 1 + 29 0.162318613909306 0.827883792645392 -0.004147773375692 1 1 1 + 29 0.170405115629766 0.665750458415601 0.261678903520887 1 1 1 + 29 -0.004331330905272 0.831362805327019 0.256792917759830 1 1 1 + 29 -0.003130032557546 0.663686423883034 0.507213967072255 1 1 1 + 29 0.175159713326394 0.834506687430256 0.497117485142854 1 1 1 + 29 0.158024715682667 0.662751427677650 0.759687872794802 1 1 1 + 29 -0.002002284781711 0.838652357166967 0.739295550617391 1 1 1 + 29 0.336806122279025 0.008242665466542 0.005802395789779 1 1 1 + 29 0.506558465019701 0.160717031091945 -0.014331726199330 1 1 1 + 29 0.506074413944956 -0.006863028594467 0.240964031683121 1 1 1 + 29 0.326293500194855 0.169808854509275 0.258590766799751 1 1 1 + 29 0.336526857489653 0.000683057779716 0.500768151471173 1 1 1 + 29 0.508079115346361 0.171386586335727 0.494816292462888 1 1 1 + 29 0.506925668174331 -0.004692795715498 0.738123039629889 1 1 1 + 29 0.336023401983901 0.159453313691011 0.753359175801990 1 1 1 + 29 0.327350473436287 0.323968460226580 0.011666549751757 1 1 1 + 29 0.501305490086090 0.496230440403972 0.007883456721855 1 1 1 + 29 0.504203465680463 0.332067055516546 0.237178692273495 1 1 1 + 29 0.332068445608662 0.501558577830655 0.257062729531639 1 1 1 + 29 0.337876723323579 0.339909002085992 0.494117678234384 1 1 1 + 29 0.494432564235766 0.491582069131053 0.508919363828841 1 1 1 + 29 0.504779074595370 0.338517473745117 0.753463040128069 1 1 1 + 29 0.338660193373012 0.497629753708782 0.760540164213899 1 1 1 + 29 0.339957583830223 0.672603271966251 0.012382611754700 1 1 1 + 29 0.503975779056670 0.833179562044294 0.012196287650325 1 1 1 + 29 0.495064884297534 0.668360262040169 0.256412222434998 1 1 1 + 29 0.335643233321819 0.837169594423426 0.261886201711855 1 1 1 + 29 0.338555671353627 0.660518633666005 0.508543863599268 1 1 1 + 29 0.495833913823608 0.838599717010947 0.494346133020225 1 1 1 + 29 0.493473366887341 0.660756727126968 0.760491971321859 1 1 1 + 29 0.340908072856190 0.834685197594407 0.753693478179990 1 1 1 + 29 0.660808644946131 0.001670695820160 -0.011439790980031 1 1 1 + 29 0.833188507103784 0.164140097829747 0.007259554814209 1 1 1 + 29 0.829313171892205 0.004241170553432 0.238749813215598 1 1 1 + 29 0.658482777445043 0.166860775166408 0.245972580619972 1 1 1 + 29 0.670999560302464 0.004321414961636 0.495066658749822 1 1 1 + 29 0.831246595089241 0.167201392303523 0.501035259946048 1 1 1 + 29 0.824785677809945 -0.007207667025176 0.744998729569193 1 1 1 + 29 0.668254830125832 0.174047422930208 0.758974325189395 1 1 1 + 29 0.672904763206132 0.328012840333971 0.002113376353726 1 1 1 + 29 0.841453672460458 0.498211101703658 0.007025580492663 1 1 1 + 29 0.824389451326151 0.327597882028623 0.243883936490227 1 1 1 + 29 0.661369977946182 0.504094971567347 0.241685482774845 1 1 1 + 29 0.660041160836974 0.339214122405412 0.511906812463290 1 1 1 + 29 0.836993891915493 0.498854923022450 0.493817852039235 1 1 1 + 29 0.838105076000194 0.339905647564738 0.753350871605089 1 1 1 + 29 0.664182919970184 0.505654332196645 0.738892303392178 1 1 1 + 29 0.673243099003831 0.665731215988991 -0.009205988019566 1 1 1 + 29 0.834585729641115 0.835486219559940 0.009644413554559 1 1 1 + 29 0.831331889925966 0.673147732119991 0.247280143420668 1 1 1 + 29 0.660963429978546 0.839222421725053 0.257494321743050 1 1 1 + 29 0.674112745958068 0.661407893616844 0.496445273510184 1 1 1 + 29 0.839368909530820 0.825254393378088 0.498867530374084 1 1 1 + 29 0.831322604200536 0.670986180436688 0.757783859196158 1 1 1 + 29 0.667665031592470 0.838607706828119 0.759143658852619 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.325217688073523 -0.147010892861115 0.717957786690298 + 29 0.042401951317228 0.848673139379135 -0.340132891605334 + 29 -0.785710916826979 -0.090137534742507 0.270167119577638 + 29 0.574646793929465 -0.797492221964990 0.617723396248130 + 29 -0.121303048458948 0.390875363975676 -0.809423631378113 + 29 -0.615562279800155 -0.212020937222205 -0.476704824201204 + 29 0.525034111674760 -0.161150598477680 -0.635264780827305 + 29 0.428266983056651 0.440006732316732 -0.587981245870261 + 29 -0.207273356601864 -0.132233700937836 -0.220690918837295 + 29 -0.553989410188804 -0.418102737359366 0.518554028060998 + 29 1.029280605642944 -0.005455738741079 0.255820337107273 + 29 0.350294661476816 0.443456090170818 -0.001350374981766 + 29 0.151975962272110 0.261252067076741 0.876523992213328 + 29 -0.368452726644590 -0.536707545736988 0.065382104135927 + 29 0.276299939247616 0.229324187819854 -0.320761364088668 + 29 -0.704438180944222 -0.809242335513851 -0.293863728679283 + 29 0.069661311989176 0.574094217945740 -0.445026811239805 + 29 -0.453232488731709 -0.580383698131473 -0.278594751636200 + 29 0.166547721745875 -0.211986892423362 0.348382850016114 + 29 -0.561488559160422 0.103818291790928 0.218521266951648 + 29 -0.394725690717920 -0.084103024898511 0.062889411959566 + 29 0.595914982047761 0.358585172409975 -0.457579459714778 + 29 -0.726461029196538 0.082763408083920 0.395958492381644 + 29 -0.298424471916013 0.004690991631416 -0.384782953119248 + 29 0.399184452064476 0.668234246965421 0.024863456606539 + 29 0.696942415102091 -0.592147218606691 -0.533448293350072 + 29 0.616122204466773 -1.106083430540732 -0.588278770059478 + 29 -0.651581687344770 0.624521155840928 0.118549231665042 + 29 -0.048028210370513 -0.405056577781946 0.257484412952708 + 29 0.718556923404090 0.297443471000532 -0.355011031213353 + 29 0.392311480833511 -0.493477471885736 -0.279456529348756 + 29 -0.061272023390977 -0.636203965293233 0.497523136140663 + 29 -0.662771905320334 -0.651886036360744 0.598063325765820 + 29 0.147913215971705 -0.286197064973969 0.286609486838789 + 29 0.383862775507500 0.035952447963168 -0.495909751498612 + 29 -0.117968214690504 0.072109562418899 0.490283888848326 + 29 0.047255591361921 0.817357716079948 -0.572165564640341 + 29 -0.540515534491526 -0.911296248977932 0.715618287358830 + 29 0.575743862698882 0.630372774832179 -0.481281519757561 + 29 0.786549043789196 -0.056304012096003 -0.288612714817664 + 29 0.752019971132537 0.400914339537354 0.323878441048170 + 29 0.276972750336931 0.191017228140738 0.763236894394941 + 29 -0.637815574644412 0.250374321615060 -0.105070868866810 + 29 0.353777300395936 0.140890451511646 0.796750515679230 + 29 0.532053109412074 -0.374149993818303 -0.119605407542090 + 29 -0.642506941409666 0.642127739820937 -0.583962894389490 + 29 -0.732791966694326 -0.578783481251726 0.266599930900468 + 29 0.399792752665512 0.159581240743967 -0.172846908673706 + 29 -0.700271045335821 0.136305077748032 -0.567225526402821 + 29 -0.230715841441856 0.090522261572826 0.673878335331396 + 29 0.098537130960686 0.238353542243164 -0.623472391812341 + 29 -0.590148053249096 0.181196843954175 -0.085655768923414 + 29 0.181029544839940 0.254770325846728 -0.139477774950755 + 29 0.103920395848012 -0.368780390152516 0.007023876922355 + 29 -0.793147754302362 -0.728743131794888 -0.199872732666312 + 29 -0.351878625935919 0.433478807936629 0.824142425812666 + 29 0.351301783513522 -0.806947303662118 0.369643549195855 + 29 0.537284430117611 -0.275556879985936 -0.022786227896820 + 29 -0.618763308286020 -0.389619966553270 -0.809545382449939 + 29 -0.502809741572167 0.249199194409467 -0.457096862813043 + 29 -0.888522282709114 0.266905643832956 0.800111129334089 + 29 0.401278747044015 0.090489706111959 0.115836568049705 + 29 0.762057937637919 0.718922819595386 0.115302955972407 + 29 -0.460418288516285 0.242347296005424 -0.799261245915493 + 29 0.601570913029668 -0.031037027102273 -0.554039588783949 + 29 0.331594048578983 -0.146015020659834 0.456177642464602 + 29 -0.052474483058462 0.677995828707115 0.058043531160907 + 29 -0.872809250934092 0.697211441103758 0.193853887334022 + 29 0.758100459965192 -0.502443393354937 -0.106129034115849 + 29 0.888048608481514 -0.670852448516189 -0.038693960071882 + 29 -0.309498854145911 0.345532961898241 0.339559205637367 + 29 0.262137194399915 0.923683931014309 0.737776214630798 + Velocity (bohr/fs) + 29 -0.000701917704063 -0.000450027018287 0.000262736918392 + 29 -0.003248996101344 0.002332837770532 -0.002843559416771 + 29 -0.002403208087655 -0.003814165148205 -0.001325044979679 + 29 0.002536061632400 0.000112482612027 0.002243111971278 + 29 -0.005802785585190 -0.000368626763852 -0.003599658788929 + 29 -0.001000170906970 -0.003122552408016 -0.000020052294835 + 29 0.002403300926708 -0.002462662758506 -0.002725035299402 + 29 0.001328911618070 -0.001158339121787 -0.003414887935803 + 29 -0.001172830039999 -0.004909191552220 0.002978376546230 + 29 -0.004785157274064 -0.004507797248925 0.004143119494421 + 29 0.001135244440997 0.000600778261771 0.006420879983532 + 29 0.001806939423934 0.003308265535826 0.002415236126891 + 29 0.000336664055484 0.000095556937620 0.001109466808890 + 29 -0.001482899940111 -0.000236561170183 0.005312599821385 + 29 0.006081380564959 0.000079867807741 -0.002314535715896 + 29 -0.002839600995294 -0.003139019423793 0.002105844575320 + 29 -0.001686623996071 0.003672191434369 -0.001196293781463 + 29 -0.001453174741947 -0.001838537508052 -0.000945578276744 + 29 0.002375537196617 0.000282300825596 0.004949241017784 + 29 -0.001054659950164 -0.002245201582008 0.002943516471858 + 29 -0.000689436612838 -0.002139174277513 0.003768450609177 + 29 0.004295375218629 -0.000791320661364 0.000417296269880 + 29 -0.003804160385335 -0.003735368837109 0.003564344980659 + 29 -0.000354826155873 0.004748308831170 -0.004462429426809 + 29 0.001056915457187 0.003791641549748 0.003228310505549 + 29 0.002173825573459 -0.002304250112528 -0.005567652991392 + 29 0.002185200142882 -0.000490168048203 -0.002407954892915 + 29 -0.002715425463105 -0.000439432881551 0.004359673958893 + 29 0.003019611982516 0.002743415450072 -0.000913694901547 + 29 0.003402764823817 0.002532519624557 -0.001411819503012 + 29 0.004022682082002 -0.001836107338848 -0.005499137629054 + 29 0.002727081181702 -0.003040440972656 -0.000651805853405 + 29 -0.001785332621963 -0.004856167777733 0.003686498651145 + 29 0.000456960275357 -0.002096926706379 0.003171208918715 + 29 0.001749517994422 -0.001224151219071 -0.005125093784954 + 29 -0.000446229586445 0.001040070908695 0.001708957397719 + 29 0.003645904693709 0.001623080997481 -0.000597074180454 + 29 -0.002169143835672 -0.002902824021714 0.001443945187446 + 29 0.001165382488128 0.001357065824052 0.004423502013105 + 29 0.000695750936789 -0.001747978295063 0.007516408847057 + 29 0.001990855784986 0.003106119455313 0.005474004633728 + 29 0.002020950552117 -0.001014330212601 0.003274817447040 + 29 -0.001049828290412 0.000174248035910 0.004111792471253 + 29 0.000063647691694 0.002703211847491 0.002956941368688 + 29 0.001907206465947 -0.003602592126850 0.005433552945303 + 29 -0.000338941944372 0.001363289134581 -0.000258024525761 + 29 -0.001957201053038 -0.002075391110402 0.004505593744459 + 29 0.004572168149733 0.000219793432593 0.002989995269677 + 29 -0.001682303555222 0.000821411207483 -0.003828695052653 + 29 0.001087788860296 -0.002709480630693 0.000879854908200 + 29 -0.004145423585058 0.002403774867159 -0.003517240324090 + 29 -0.004342130093194 -0.000712488943816 -0.001665074309011 + 29 0.003000584767686 0.002464885464185 -0.002140877020409 + 29 -0.002443978851774 0.002251306331254 0.000591517422046 + 29 -0.003473575749091 -0.002649028902176 -0.001837356631430 + 29 0.003082964434793 0.004320234745365 0.001325767776219 + 29 0.003691527771357 -0.000682480831709 -0.000714586861447 + 29 0.004338421902566 -0.000126816800796 0.003918580975672 + 29 -0.004540558407189 -0.003016900138948 0.000503193947704 + 29 -0.002275547111823 0.002359238069269 -0.002596523025707 + 29 -0.001360544890174 0.003765274337337 0.002978900968155 + 29 0.001233145493504 -0.001385452745320 -0.004187369200461 + 29 0.000417326157578 0.002235822366300 0.001395958303854 + 29 0.000173980980931 0.003635892635115 -0.002414336618984 + 29 0.002770779536915 -0.000589718037347 -0.002584889939805 + 29 -0.000480140528781 0.002542397885727 0.003478126190204 + 29 -0.001500509374941 0.002405299408342 -0.001898195161817 + 29 -0.000740583878341 0.001774701783773 0.003355014127604 + 29 0.002482792815320 -0.002018454623156 -0.001395242215186 + 29 0.000990668938009 -0.003582132666922 -0.000581583112182 + 29 -0.000356629121911 0.001986629806219 0.002959864415957 + 29 -0.000483667928774 0.000153212901712 0.001604709117196 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459084E+06 + 29 0.1661403436E+03 -0.1678690772E+04 0.1899864886E+02 + 29 0.1661938588E+03 -0.1678520176E+04 0.1900020759E+02 + 29 0.1661861293E+03 -0.1678448919E+04 0.1900019553E+02 + 29 0.1662175717E+03 -0.1678341349E+04 0.1900121334E+02 + 29 0.1662352603E+03 -0.1678325013E+04 0.1900075494E+02 + 29 0.1662327827E+03 -0.1678232919E+04 0.1900188950E+02 + 29 0.1661538054E+03 -0.1678650492E+04 0.1900081596E+02 + 29 0.1661592750E+03 -0.1678767096E+04 0.1899692251E+02 + 29 0.1661848623E+03 -0.1678507841E+04 0.1899917231E+02 + 29 0.1661493857E+03 -0.1678916613E+04 0.1899557371E+02 + 29 0.1662445647E+03 -0.1678186690E+04 0.1900221016E+02 + 29 0.1661783670E+03 -0.1678566136E+04 0.1900012000E+02 + 29 0.1662020997E+03 -0.1678316549E+04 0.1900088586E+02 + 29 0.1661910688E+03 -0.1678274105E+04 0.1900138730E+02 + 29 0.1661802442E+03 -0.1678493156E+04 0.1899907964E+02 + 29 0.1662668356E+03 -0.1678229712E+04 0.1900238198E+02 + 29 0.1662195664E+03 -0.1678395494E+04 0.1900079385E+02 + 29 0.1661268207E+03 -0.1678676517E+04 0.1900097792E+02 + 29 0.1661467614E+03 -0.1678698470E+04 0.1899783417E+02 + 29 0.1662204050E+03 -0.1678318232E+04 0.1899962825E+02 + 29 0.1661928792E+03 -0.1678361772E+04 0.1899995785E+02 + 29 0.1661938048E+03 -0.1678635210E+04 0.1899750930E+02 + 29 0.1661367095E+03 -0.1678873209E+04 0.1899764086E+02 + 29 0.1661546080E+03 -0.1678425420E+04 0.1900094555E+02 + 29 0.1661405212E+03 -0.1678919166E+04 0.1899516783E+02 + 29 0.1662301227E+03 -0.1678240694E+04 0.1900163397E+02 + 29 0.1662735590E+03 -0.1678140018E+04 0.1900213846E+02 + 29 0.1661805948E+03 -0.1678654501E+04 0.1899778213E+02 + 29 0.1661939525E+03 -0.1678190899E+04 0.1900314043E+02 + 29 0.1661293189E+03 -0.1678733577E+04 0.1899722958E+02 + 29 0.1662194864E+03 -0.1678279036E+04 0.1900072702E+02 + 29 0.1661396819E+03 -0.1678687056E+04 0.1899885268E+02 + 29 0.1661825596E+03 -0.1678500505E+04 0.1900077965E+02 + 29 0.1661765497E+03 -0.1678356306E+04 0.1900283900E+02 + 29 0.1661782084E+03 -0.1678421373E+04 0.1899925550E+02 + 29 0.1661978604E+03 -0.1678391626E+04 0.1899909648E+02 + 29 0.1662472697E+03 -0.1678434943E+04 0.1899884227E+02 + 29 0.1663116413E+03 -0.1678150302E+04 0.1900233363E+02 + 29 0.1662129959E+03 -0.1678318784E+04 0.1899991624E+02 + 29 0.1661691886E+03 -0.1678412630E+04 0.1900075610E+02 + 29 0.1661711056E+03 -0.1678535168E+04 0.1900149955E+02 + 29 0.1662246172E+03 -0.1678304309E+04 0.1900035882E+02 + 29 0.1661853554E+03 -0.1678481741E+04 0.1899871763E+02 + 29 0.1662333274E+03 -0.1678240188E+04 0.1900194248E+02 + 29 0.1661784096E+03 -0.1678513918E+04 0.1899899062E+02 + 29 0.1662258764E+03 -0.1678336632E+04 0.1900101612E+02 + 29 0.1661770016E+03 -0.1678478054E+04 0.1900024552E+02 + 29 0.1661456155E+03 -0.1678677329E+04 0.1899817959E+02 + 29 0.1662738241E+03 -0.1678022329E+04 0.1900177555E+02 + 29 0.1661948254E+03 -0.1678466470E+04 0.1899937453E+02 + 29 0.1662117076E+03 -0.1678428641E+04 0.1899813299E+02 + 29 0.1662293088E+03 -0.1678173231E+04 0.1900212391E+02 + 29 0.1661731916E+03 -0.1678352461E+04 0.1900015290E+02 + 29 0.1661087047E+03 -0.1678696603E+04 0.1899840484E+02 + 29 0.1661614757E+03 -0.1678505452E+04 0.1899998723E+02 + 29 0.1662073979E+03 -0.1678279766E+04 0.1900175416E+02 + 29 0.1662446418E+03 -0.1678145006E+04 0.1900161068E+02 + 29 0.1661444142E+03 -0.1678512533E+04 0.1899914195E+02 + 29 0.1661676395E+03 -0.1678740981E+04 0.1899857642E+02 + 29 0.1661321284E+03 -0.1678558904E+04 0.1900079919E+02 + 29 0.1662120661E+03 -0.1678420013E+04 0.1899961280E+02 + 29 0.1661566777E+03 -0.1678516444E+04 0.1899866224E+02 + 29 0.1662050852E+03 -0.1678340886E+04 0.1900225048E+02 + 29 0.1662140305E+03 -0.1678487760E+04 0.1899882671E+02 + 29 0.1661671437E+03 -0.1678536685E+04 0.1899959050E+02 + 29 0.1662134004E+03 -0.1678308721E+04 0.1899993442E+02 + 29 0.1661913487E+03 -0.1678191622E+04 0.1900311919E+02 + 29 0.1661987460E+03 -0.1678444900E+04 0.1899929236E+02 + 29 0.1661444602E+03 -0.1678803628E+04 0.1899738541E+02 + 29 0.1662291644E+03 -0.1678214895E+04 0.1900274120E+02 + 29 0.1662119380E+03 -0.1678450876E+04 0.1899881500E+02 + 29 0.1662014631E+03 -0.1678486713E+04 0.1899969939E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2900000000E+02, Etot,Ep,Ek (eV) = -0.3576782641E+06 -0.3576799889E+06 0.1724766857E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2900000000E+02 0.18532E+03 0.50000E+03 0.36234E+03 0.10000E+03 0.10508E+05 + TOTAL MOMENTUM + 0.86562E+00 -0.81778E+00 0.36577E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9850558401E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729088E+03 -0.113167E+01 -0.511317E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.113166E+01 0.728948E+03 -0.246578E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.511257E-01 -0.246573E+00 0.729551E+03 + Pressure Internal(Hartree/bohr^3) + -0.4644940318E-02 0.7209701638E-05 0.3257354717E-06 + 0.7209701638E-05 -0.4644048645E-02 0.1570907410E-05 + 0.3257354717E-06 0.1570907410E-05 -0.4647893954E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997279773555267 0.998507135840492 0.006923096129539 1 1 1 + 29 0.163169231135972 0.174203931631050 0.991914651373765 1 1 1 + 29 0.159267538423710 0.994839954825208 0.250172208598538 1 1 1 + 29 0.006176694709881 0.162138329535670 0.259143177727056 1 1 1 + 29 0.992156907788164 0.001903606120218 0.486442021294894 1 1 1 + 29 0.161868711720524 0.161475535086754 0.496043598370689 1 1 1 + 29 0.172776898751329 0.996091297063223 0.739717291494972 1 1 1 + 29 0.004064752480810 0.167909413462537 0.738740173303515 1 1 1 + 29 0.997091502915385 0.326726496697298 0.003407180073015 1 1 1 + 29 0.157678465867618 0.491995859101506 0.011977635147598 1 1 1 + 29 0.173956388968130 0.334061954130511 0.263887225663377 1 1 1 + 29 0.004317478146181 0.506736663364486 0.254568619813919 1 1 1 + 29 0.001348866407566 0.334888146931331 0.509804225866199 1 1 1 + 29 0.162928567321854 0.496714728626256 0.510126110182627 1 1 1 + 29 0.175512828893849 0.334497623475774 0.743185417204304 1 1 1 + 29 0.992731508322355 0.491669037812343 0.751356893517160 1 1 1 + 29 0.998225808652312 0.674424198318368 0.994128548491384 1 1 1 + 29 0.162247785192731 0.827794229724831 0.995782923340758 1 1 1 + 29 0.170524914635649 0.665766314629435 0.262053276323398 1 1 1 + 29 0.995618889346194 0.831247753681931 0.257015453911134 1 1 1 + 29 0.996837619581863 0.663578084392422 0.507501143326161 1 1 1 + 29 0.175374270417192 0.834463887366853 0.497154154813734 1 1 1 + 29 0.157836083631556 0.662560643529722 0.759955968092628 1 1 1 + 29 0.997981732827368 0.838894109293465 0.738958742195156 1 1 1 + 29 0.336857151083008 0.008431066953015 0.006048714564464 1 1 1 + 29 0.506664286351577 0.160603836190492 0.985248606388007 1 1 1 + 29 0.506181379255663 0.993119741413790 0.240786277776414 1 1 1 + 29 0.326159783492692 0.169782114248301 0.258922517445722 1 1 1 + 29 0.336680952409889 0.000825583678870 0.500695664152156 1 1 1 + 29 0.508247363484106 0.171513464202229 0.494712178535928 1 1 1 + 29 0.507127762482589 0.995217157795417 0.737705943046021 1 1 1 + 29 0.336162693722467 0.159302939667395 0.753304175515125 1 1 1 + 29 0.327264195460671 0.323725738591765 0.011941856679721 1 1 1 + 29 0.501327724962760 0.496125664431121 0.008122670380297 1 1 1 + 29 0.504289869024824 0.332004470232055 0.236792434188792 1 1 1 + 29 0.332046547880988 0.501611034553177 0.257188120987538 1 1 1 + 29 0.338062043346518 0.339985937905987 0.494078071079111 1 1 1 + 29 0.494325888165347 0.491440624976819 0.509022151562557 1 1 1 + 29 0.504834392741250 0.338582170692997 0.753805953537336 1 1 1 + 29 0.338690124642148 0.497541139738289 0.761117295249672 1 1 1 + 29 0.340053703411167 0.672758634590235 0.012797323032165 1 1 1 + 29 0.504076750768234 0.833126577275537 0.012438418849855 1 1 1 + 29 0.495015883962364 0.668367385135740 0.256727383847250 1 1 1 + 29 0.335644002029101 0.837306257989777 0.262103702136839 1 1 1 + 29 0.338649068653442 0.660337803513599 0.508960133857504 1 1 1 + 29 0.495821144758156 0.838664648705746 0.494332546249222 1 1 1 + 29 0.493378826644521 0.660655092387441 0.760833315468660 1 1 1 + 29 0.341138094833092 0.834695274346546 0.753923666802896 1 1 1 + 29 0.660727875282179 0.001711569736094 0.988273717836447 1 1 1 + 29 0.833245509822339 0.164001497910137 0.007319694677475 1 1 1 + 29 0.829101397439187 0.004361905638131 0.238487700636642 1 1 1 + 29 0.658265799285835 0.166823228846296 0.245846299568933 1 1 1 + 29 0.671151085664144 0.004445147088236 0.494904599907980 1 1 1 + 29 0.831121420949269 0.167318606397174 0.501080366611942 1 1 1 + 29 0.824614345216141 0.992662536415156 0.744860486785700 1 1 1 + 29 0.668414274317172 0.174264381000909 0.759066948920748 1 1 1 + 29 0.673090281647295 0.327983727327428 0.002054921294735 1 1 1 + 29 0.841670831216434 0.498206569796144 0.007325121823060 1 1 1 + 29 0.824162569122016 0.327446983544724 0.243930856436541 1 1 1 + 29 0.661257620304509 0.504213363037727 0.241491950896091 1 1 1 + 29 0.659978090720350 0.339403985810005 0.512125954942892 1 1 1 + 29 0.837053879755626 0.498783743115283 0.493496805203611 1 1 1 + 29 0.838121000967025 0.340014472184410 0.753456286720520 1 1 1 + 29 0.664194996588692 0.505837779074390 0.738716273611200 1 1 1 + 29 0.673379983829863 0.665701404310812 0.990602384815197 1 1 1 + 29 0.834558963554922 0.835616699381626 0.009905292203150 1 1 1 + 29 0.831255850364855 0.673265472550851 0.247134550236417 1 1 1 + 29 0.660931818605164 0.839307917707649 0.257748546786988 1 1 1 + 29 0.674233872587158 0.661308624619943 0.496339816926800 1 1 1 + 29 0.839413148794444 0.825076678425398 0.498823514466658 1 1 1 + 29 0.831306607391579 0.671084925419821 0.758006375262811 1 1 1 + 29 0.667638571264840 0.838609053625319 0.759258493523005 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002720226444734 -0.001492864159509 0.006923096129538 1 1 1 + 29 0.163169231135972 0.174203931631050 -0.008085348626235 1 1 1 + 29 0.159267538423711 -0.005160045174792 0.250172208598537 1 1 1 + 29 0.006176694709881 0.162138329535671 0.259143177727056 1 1 1 + 29 -0.007843092211835 0.001903606120217 0.486442021294893 1 1 1 + 29 0.161868711720524 0.161475535086755 0.496043598370689 1 1 1 + 29 0.172776898751329 -0.003908702936777 0.739717291494973 1 1 1 + 29 0.004064752480811 0.167909413462537 0.738740173303515 1 1 1 + 29 -0.002908497084614 0.326726496697298 0.003407180073016 1 1 1 + 29 0.157678465867618 0.491995859101506 0.011977635147598 1 1 1 + 29 0.173956388968130 0.334061954130510 0.263887225663377 1 1 1 + 29 0.004317478146181 0.506736663364486 0.254568619813919 1 1 1 + 29 0.001348866407566 0.334888146931330 0.509804225866199 1 1 1 + 29 0.162928567321854 0.496714728626255 0.510126110182627 1 1 1 + 29 0.175512828893849 0.334497623475773 0.743185417204304 1 1 1 + 29 -0.007268491677644 0.491669037812342 0.751356893517160 1 1 1 + 29 -0.001774191347687 0.674424198318368 -0.005871451508615 1 1 1 + 29 0.162247785192731 0.827794229724831 -0.004217076659242 1 1 1 + 29 0.170524914635649 0.665766314629436 0.262053276323399 1 1 1 + 29 -0.004381110653806 0.831247753681931 0.257015453911134 1 1 1 + 29 -0.003162380418137 0.663578084392422 0.507501143326161 1 1 1 + 29 0.175374270417193 0.834463887366854 0.497154154813734 1 1 1 + 29 0.157836083631555 0.662560643529722 0.759955968092628 1 1 1 + 29 -0.002018267172632 0.838894109293465 0.738958742195156 1 1 1 + 29 0.336857151083008 0.008431066953016 0.006048714564464 1 1 1 + 29 0.506664286351578 0.160603836190492 -0.014751393611992 1 1 1 + 29 0.506181379255663 -0.006880258586209 0.240786277776414 1 1 1 + 29 0.326159783492693 0.169782114248302 0.258922517445722 1 1 1 + 29 0.336680952409889 0.000825583678870 0.500695664152157 1 1 1 + 29 0.508247363484106 0.171513464202230 0.494712178535928 1 1 1 + 29 0.507127762482589 -0.004782842204583 0.737705943046021 1 1 1 + 29 0.336162693722467 0.159302939667395 0.753304175515126 1 1 1 + 29 0.327264195460671 0.323725738591765 0.011941856679722 1 1 1 + 29 0.501327724962759 0.496125664431121 0.008122670380297 1 1 1 + 29 0.504289869024824 0.332004470232055 0.236792434188793 1 1 1 + 29 0.332046547880988 0.501611034553177 0.257188120987538 1 1 1 + 29 0.338062043346518 0.339985937905987 0.494078071079112 1 1 1 + 29 0.494325888165347 0.491440624976819 0.509022151562557 1 1 1 + 29 0.504834392741251 0.338582170692997 0.753805953537336 1 1 1 + 29 0.338690124642148 0.497541139738289 0.761117295249673 1 1 1 + 29 0.340053703411166 0.672758634590235 0.012797323032165 1 1 1 + 29 0.504076750768234 0.833126577275536 0.012438418849855 1 1 1 + 29 0.495015883962364 0.668367385135740 0.256727383847250 1 1 1 + 29 0.335644002029102 0.837306257989778 0.262103702136839 1 1 1 + 29 0.338649068653442 0.660337803513599 0.508960133857504 1 1 1 + 29 0.495821144758156 0.838664648705745 0.494332546249222 1 1 1 + 29 0.493378826644521 0.660655092387441 0.760833315468660 1 1 1 + 29 0.341138094833093 0.834695274346546 0.753923666802896 1 1 1 + 29 0.660727875282179 0.001711569736093 -0.011726282163553 1 1 1 + 29 0.833245509822340 0.164001497910137 0.007319694677474 1 1 1 + 29 0.829101397439186 0.004361905638131 0.238487700636642 1 1 1 + 29 0.658265799285835 0.166823228846296 0.245846299568933 1 1 1 + 29 0.671151085664144 0.004445147088236 0.494904599907980 1 1 1 + 29 0.831121420949270 0.167318606397173 0.501080366611943 1 1 1 + 29 0.824614345216142 -0.007337463584844 0.744860486785700 1 1 1 + 29 0.668414274317172 0.174264381000908 0.759066948920748 1 1 1 + 29 0.673090281647295 0.327983727327429 0.002054921294735 1 1 1 + 29 0.841670831216435 0.498206569796144 0.007325121823060 1 1 1 + 29 0.824162569122016 0.327446983544724 0.243930856436541 1 1 1 + 29 0.661257620304509 0.504213363037727 0.241491950896091 1 1 1 + 29 0.659978090720350 0.339403985810005 0.512125954942891 1 1 1 + 29 0.837053879755625 0.498783743115282 0.493496805203611 1 1 1 + 29 0.838121000967024 0.340014472184410 0.753456286720520 1 1 1 + 29 0.664194996588693 0.505837779074391 0.738716273611200 1 1 1 + 29 0.673379983829863 0.665701404310812 -0.009397615184803 1 1 1 + 29 0.834558963554922 0.835616699381626 0.009905292203150 1 1 1 + 29 0.831255850364855 0.673265472550851 0.247134550236417 1 1 1 + 29 0.660931818605164 0.839307917707649 0.257748546786988 1 1 1 + 29 0.674233872587158 0.661308624619943 0.496339816926801 1 1 1 + 29 0.839413148794444 0.825076678425398 0.498823514466658 1 1 1 + 29 0.831306607391579 0.671084925419821 0.758006375262811 1 1 1 + 29 0.667638571264840 0.838609053625318 0.759258493523005 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.328146698407564 -0.145733226205320 0.718409290829851 + 29 0.029005992706249 0.863144173432070 -0.346319215043580 + 29 -0.791336197159692 -0.099734759448657 0.263425312219227 + 29 0.586028759585836 -0.795638881873403 0.624612984039718 + 29 -0.129669435205805 0.385235808232516 -0.815409281272557 + 29 -0.617225723161211 -0.213362685440309 -0.482667237886996 + 29 0.525040044301725 -0.167641011660094 -0.645603524273953 + 29 0.434393133298815 0.438836058773122 -0.595870364267783 + 29 -0.201775290730770 -0.145322870980029 -0.213208199451445 + 29 -0.565173586141254 -0.425273511743568 0.528466090725779 + 29 1.033198949750184 -0.007686493923683 0.266124878328028 + 29 0.352033338485534 0.446456803986747 -0.001850043451885 + 29 0.152422435034598 0.262623697398645 0.877840851134300 + 29 -0.379378680758921 -0.540091127206625 0.076881271545007 + 29 0.292952249991433 0.238144086035917 -0.328276917088347 + 29 -0.715158584289586 -0.816023800597539 -0.293185240654719 + 29 0.069730143907796 0.582444190368036 -0.451338500747997 + 29 -0.456821735718630 -0.585785369633266 -0.279618043966809 + 29 0.171388383075128 -0.212628275072289 0.355552380115564 + 29 -0.568791517456362 0.100072775593603 0.228023297156590 + 29 -0.394726805864580 -0.089067298311597 0.067374440558254 + 29 0.602520062627156 0.357622263406023 -0.466264761641796 + 29 -0.736029331985365 0.075027356043753 0.398376822613734 + 29 -0.304696620844009 0.023268152372691 -0.401507509485955 + 29 0.406107283391271 0.677515848790100 0.031940495506039 + 29 0.702529397170930 -0.599962774606045 -0.543721080727857 + 29 0.620786474493074 -1.111605424010940 -0.596755311036477 + 29 -0.656516478443767 0.624331775780726 0.129349287898953 + 29 -0.040997692809858 -0.393125923610489 0.254694384195722 + 29 0.726183694985164 0.298919488262576 -0.365946707971314 + 29 0.399051116671466 -0.508077797942131 -0.290684223380989 + 29 -0.054738650178254 -0.643435389145153 0.496247307305513 + 29 -0.664934967422993 -0.660299950762598 0.603576591147060 + 29 0.153146749727933 -0.301723570841938 0.294794523526668 + 29 0.389368228712941 0.037946214658218 -0.512431279411256 + 29 -0.117731160989105 0.078545973453537 0.496178617977700 + 29 0.052454590746477 0.823921183983931 -0.579956399505272 + 29 -0.547499601399962 -0.923003407062094 0.715105528652223 + 29 0.575977987370264 0.632321160830348 -0.471754647133633 + 29 0.790102565267635 -0.062178013451398 -0.281185740512945 + 29 0.759046057425244 0.409133913302519 0.332079462712700 + 29 0.278114169764041 0.190644780349170 0.770513941286486 + 29 -0.642288435899371 0.250434493226572 -0.102521958213154 + 29 0.347852674956847 0.147724121874442 0.807005145690667 + 29 0.539803391251927 -0.386927831228109 -0.116333759661478 + 29 -0.643668570170407 0.648649868001832 -0.583497542095365 + 29 -0.740516493075946 -0.580075019813385 0.268942894398868 + 29 0.410721220621549 0.154543463406257 -0.167528429633517 + 29 -0.706813062799689 0.140334358196128 -0.577106990068195 + 29 -0.228270297887671 0.081700758760538 0.681176165243541 + 29 0.082998426193444 0.240982122434838 -0.635886556893329 + 29 -0.606172481851705 0.180861977205998 -0.079441467382708 + 29 0.192373751426031 0.262583056267016 -0.145108179520992 + 29 0.095651031367299 -0.368151778922485 0.009271374306434 + 29 -0.803283468106564 -0.738081472646233 -0.203722241612165 + 29 -0.348429774053069 0.446070863181193 0.837240951167870 + 29 0.358347536408327 -0.815963961771854 0.365959706647038 + 29 0.547372842003138 -0.274136452083712 -0.021915422122859 + 29 -0.628660843183151 -0.396389215584187 -0.811459110736135 + 29 -0.514271889339824 0.257659150279641 -0.466321333884647 + 29 -0.891877718624035 0.272920852494953 0.810079566747802 + 29 0.407731562250099 0.088655402752913 0.105157041297785 + 29 0.764367296369158 0.727504567859129 0.119403787120303 + 29 -0.461825851786001 0.251160998433754 -0.809145402361338 + 29 0.611232062084299 -0.032133862273438 -0.565857012311442 + 29 0.335660516594809 -0.142537948858667 0.472270942141251 + 29 -0.057213282296815 0.690010777112057 0.052007844849696 + 29 -0.879320687004938 0.706726374897293 0.201670195086025 + 29 0.761622457951634 -0.508699481902959 -0.109201288425719 + 29 0.900111696599547 -0.679713428570016 -0.044393441615929 + 29 -0.317286591818154 0.347930137957725 0.351759156306767 + 29 0.261066164210193 0.934823233768653 0.747073042043808 + Velocity (bohr/fs) + 29 -0.000670448802660 -0.000448809671784 0.000071850887248 + 29 -0.003568557339903 0.002297327766789 -0.003010689523554 + 29 -0.002394640604308 -0.004148182201640 -0.001531185108977 + 29 0.002602695581402 0.000362593562557 0.002269627740756 + 29 -0.006316646598717 -0.000520301783610 -0.003697637319285 + 29 -0.000909975171523 -0.003355435811198 0.000122218071252 + 29 0.002473936853109 -0.002647337092753 -0.002791569126379 + 29 0.001325587568556 -0.001400518138600 -0.003561574848523 + 29 -0.001222839489217 -0.005334117813645 0.003326690250472 + 29 -0.005071815235214 -0.004809536847019 0.004379591010814 + 29 0.000933200217259 0.000659859649067 0.006952770967563 + 29 0.001873148846182 0.003488991286137 0.002645294820640 + 29 0.000322919682839 0.000025910869376 0.000951276435054 + 29 -0.001511469784147 -0.000097223713667 0.005796203772381 + 29 0.006573891399271 0.000017207460014 -0.002437002658537 + 29 -0.002896176344278 -0.003193147258355 0.002394236347390 + 29 -0.001867892301040 0.003847440744767 -0.001175298596612 + 29 -0.001454539908403 -0.001838043458814 -0.000951569852340 + 29 0.002550555648712 0.000372946678247 0.005313897073215 + 29 -0.000985048716360 -0.002489258026455 0.003156201692539 + 29 -0.000636329732054 -0.002316486843202 0.004107080395000 + 29 0.004523564294718 -0.000974171947422 0.000595799146205 + 29 -0.003945974773808 -0.004114143512909 0.003783775689192 + 29 -0.000297915498634 0.005195452572076 -0.004768435604270 + 29 0.001036358537672 0.003949809941792 0.003526637547889 + 29 0.002170140759897 -0.002344125428915 -0.005935001147782 + 29 0.002207026850629 -0.000203481592634 -0.002458751140757 + 29 -0.002776953677477 -0.000668882910755 0.004736823477186 + 29 0.003320017018370 0.003124140434133 -0.001077516496810 + 29 0.003509092447642 0.002683622954451 -0.001437671501295 + 29 0.004286126287477 -0.001860120794134 -0.005936170438687 + 29 0.003003735337196 -0.003137140043218 -0.000863108448541 + 29 -0.001755505003148 -0.005120567673673 0.003856329971070 + 29 0.000455152239692 -0.002207893939665 0.003385270249062 + 29 0.001799613833129 -0.001351617268625 -0.005460718607357 + 29 -0.000453224080964 0.001116292929118 0.001723152920774 + 29 0.003977477675228 0.001530706469045 -0.000480685168882 + 29 -0.002211820357351 -0.002903086561596 0.001366185746217 + 29 0.001103073554626 0.001296300033991 0.004987197586127 + 29 0.000524942348187 -0.001896324808710 0.008316503669024 + 29 0.001953008361323 0.003279632646002 0.005895751674157 + 29 0.002129630270660 -0.001168103258757 0.003355606528238 + 29 -0.000957241937898 0.000115548416054 0.004533832056377 + 29 -0.000035744746450 0.002916789210340 0.002996994603933 + 29 0.001927413159700 -0.003830656381924 0.005985491027838 + 29 -0.000177870600649 0.001298894422470 -0.000107102408759 + 29 -0.001921828899705 -0.002098509578141 0.004853385733769 + 29 0.004884965066773 0.000193478356393 0.003325358432541 + 29 -0.001630753641941 0.000857915639297 -0.004020654976431 + 29 0.001260164871061 -0.002992909491959 0.000759848200205 + 29 -0.004566743999944 0.002560227603277 -0.003662308836500 + 29 -0.004575081177548 -0.000834624778326 -0.001798535041316 + 29 0.003229686376033 0.002621433622658 -0.002301607667245 + 29 -0.002706280695955 0.002576049574416 0.000645294604061 + 29 -0.003563837853482 -0.002680392124143 -0.001951351545707 + 29 0.003481256168058 0.004598709570467 0.001202111110094 + 29 0.003935774492542 -0.000503458870486 -0.000893059140820 + 29 0.004587801494657 -0.000056262188543 0.004297775422743 + 29 -0.004784690929040 -0.003185545322632 0.000794632423609 + 29 -0.002338997718637 0.002507321241712 -0.002704559594655 + 29 -0.001222307861781 0.004042052285580 0.003020074479703 + 29 0.001228781099667 -0.001544067795113 -0.004618606549293 + 29 0.000227600318029 0.002230974011772 0.001493377436990 + 29 0.000329115315041 0.003907333136903 -0.002402114170858 + 29 0.002851890532684 -0.000636279612982 -0.002662293557414 + 29 -0.000626056176268 0.002827427177647 0.003669206643068 + 29 -0.001626654610415 0.002428345752795 -0.002095164853457 + 29 -0.000547665591956 0.001732407518151 0.003614481288306 + 29 0.002490404973142 -0.002058360062495 -0.001495505209786 + 29 0.000816107505757 -0.003719662687026 -0.000624378336443 + 29 -0.000296333515813 0.002071251744155 0.003137318461137 + 29 -0.000608270556576 -0.000111523904169 0.001534096839058 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459039E+06 + 29 0.1661403261E+03 -0.1678686334E+04 0.1899851877E+02 + 29 0.1661951323E+03 -0.1678520082E+04 0.1900015318E+02 + 29 0.1661862287E+03 -0.1678446194E+04 0.1900013965E+02 + 29 0.1662187153E+03 -0.1678353430E+04 0.1900130538E+02 + 29 0.1662362239E+03 -0.1678330863E+04 0.1900079997E+02 + 29 0.1662347259E+03 -0.1678219731E+04 0.1900188640E+02 + 29 0.1661541757E+03 -0.1678649180E+04 0.1900081298E+02 + 29 0.1661602378E+03 -0.1678777493E+04 0.1899682026E+02 + 29 0.1661861172E+03 -0.1678510795E+04 0.1899912169E+02 + 29 0.1661504543E+03 -0.1678937049E+04 0.1899556881E+02 + 29 0.1662456643E+03 -0.1678187322E+04 0.1900225829E+02 + 29 0.1661805103E+03 -0.1678570583E+04 0.1900014690E+02 + 29 0.1662024746E+03 -0.1678318330E+04 0.1900088184E+02 + 29 0.1661924603E+03 -0.1678270000E+04 0.1900141118E+02 + 29 0.1661815293E+03 -0.1678504641E+04 0.1899906319E+02 + 29 0.1662691718E+03 -0.1678246599E+04 0.1900253149E+02 + 29 0.1662214661E+03 -0.1678390909E+04 0.1900075815E+02 + 29 0.1661267015E+03 -0.1678669852E+04 0.1900092719E+02 + 29 0.1661470910E+03 -0.1678697755E+04 0.1899773642E+02 + 29 0.1662214223E+03 -0.1678312103E+04 0.1899950808E+02 + 29 0.1661940604E+03 -0.1678368031E+04 0.1899995115E+02 + 29 0.1661954027E+03 -0.1678642796E+04 0.1899746073E+02 + 29 0.1661378133E+03 -0.1678879531E+04 0.1899761030E+02 + 29 0.1661547119E+03 -0.1678427625E+04 0.1900092420E+02 + 29 0.1661411706E+03 -0.1678932656E+04 0.1899506615E+02 + 29 0.1662331527E+03 -0.1678263822E+04 0.1900192155E+02 + 29 0.1662757872E+03 -0.1678136082E+04 0.1900214774E+02 + 29 0.1661823703E+03 -0.1678656130E+04 0.1899775935E+02 + 29 0.1661950797E+03 -0.1678186582E+04 0.1900319220E+02 + 29 0.1661297262E+03 -0.1678737934E+04 0.1899718447E+02 + 29 0.1662213738E+03 -0.1678277317E+04 0.1900076530E+02 + 29 0.1661397278E+03 -0.1678685308E+04 0.1899883458E+02 + 29 0.1661832869E+03 -0.1678522257E+04 0.1900096367E+02 + 29 0.1661787895E+03 -0.1678348871E+04 0.1900290218E+02 + 29 0.1661791457E+03 -0.1678412583E+04 0.1899916754E+02 + 29 0.1661983416E+03 -0.1678394069E+04 0.1899904453E+02 + 29 0.1662502439E+03 -0.1678440462E+04 0.1899883397E+02 + 29 0.1663146252E+03 -0.1678167914E+04 0.1900249969E+02 + 29 0.1662132793E+03 -0.1678318103E+04 0.1899984003E+02 + 29 0.1661694933E+03 -0.1678406298E+04 0.1900069957E+02 + 29 0.1661725193E+03 -0.1678549702E+04 0.1900164251E+02 + 29 0.1662254176E+03 -0.1678306045E+04 0.1900032650E+02 + 29 0.1661858955E+03 -0.1678477475E+04 0.1899863056E+02 + 29 0.1662354442E+03 -0.1678247340E+04 0.1900202868E+02 + 29 0.1661791221E+03 -0.1678523495E+04 0.1899900326E+02 + 29 0.1662275564E+03 -0.1678335606E+04 0.1900100486E+02 + 29 0.1661783159E+03 -0.1678485444E+04 0.1900032258E+02 + 29 0.1661453336E+03 -0.1678683025E+04 0.1899807730E+02 + 29 0.1662762244E+03 -0.1678024573E+04 0.1900186078E+02 + 29 0.1661962172E+03 -0.1678456261E+04 0.1899926926E+02 + 29 0.1662138010E+03 -0.1678425745E+04 0.1899810823E+02 + 29 0.1662317771E+03 -0.1678175265E+04 0.1900221506E+02 + 29 0.1661749805E+03 -0.1678347905E+04 0.1900011155E+02 + 29 0.1661083088E+03 -0.1678687240E+04 0.1899829805E+02 + 29 0.1661627702E+03 -0.1678515654E+04 0.1900005478E+02 + 29 0.1662089033E+03 -0.1678273395E+04 0.1900178486E+02 + 29 0.1662467569E+03 -0.1678140750E+04 0.1900161413E+02 + 29 0.1661443247E+03 -0.1678518760E+04 0.1899913836E+02 + 29 0.1661689217E+03 -0.1678753381E+04 0.1899859541E+02 + 29 0.1661327575E+03 -0.1678560329E+04 0.1900083960E+02 + 29 0.1662133089E+03 -0.1678424108E+04 0.1899965599E+02 + 29 0.1661564144E+03 -0.1678508294E+04 0.1899851381E+02 + 29 0.1662061158E+03 -0.1678342596E+04 0.1900231217E+02 + 29 0.1662155039E+03 -0.1678495729E+04 0.1899883125E+02 + 29 0.1661688817E+03 -0.1678536246E+04 0.1899959810E+02 + 29 0.1662148441E+03 -0.1678312095E+04 0.1899991153E+02 + 29 0.1661927201E+03 -0.1678180936E+04 0.1900314136E+02 + 29 0.1662000382E+03 -0.1678449100E+04 0.1899931810E+02 + 29 0.1661455430E+03 -0.1678804824E+04 0.1899736099E+02 + 29 0.1662314353E+03 -0.1678217428E+04 0.1900286098E+02 + 29 0.1662131976E+03 -0.1678442405E+04 0.1899869154E+02 + 29 0.1662032810E+03 -0.1678493463E+04 0.1899972659E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3000000000E+02, Etot,Ep,Ek (eV) = -0.3576778991E+06 -0.3576798993E+06 0.2000145790E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3000000000E+02 0.21491E+03 0.50000E+03 0.35742E+03 0.10000E+03 0.10723E+05 + TOTAL MOMENTUM + 0.95563E+00 -0.90272E+00 0.40378E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1055397934E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.728927E+03 -0.117652E+01 -0.348741E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.117654E+01 0.728772E+03 -0.246283E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.348579E-01 -0.246276E+00 0.729400E+03 + Pressure Internal(Hartree/bohr^3) + -0.4643917664E-02 0.7495544648E-05 0.2221276044E-06 + 0.7495544648E-05 -0.4642927177E-02 0.1569017662E-05 + 0.2221276044E-06 0.1569017662E-05 -0.4646930440E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997247800512441 0.998485215890231 0.006921073982183 1 1 1 + 29 0.162986641915083 0.174315314704431 0.991687470145900 1 1 1 + 29 0.159150679953307 0.994628641033386 0.250052060583194 1 1 1 + 29 0.006305621445772 0.162162421483881 0.259310629078686 1 1 1 + 29 0.991834974453247 0.001874321768749 0.486167093023350 1 1 1 + 29 0.161826516774934 0.161305532068641 0.496058027516197 1 1 1 + 29 0.172899670914710 0.995957164976227 0.739510046070339 1 1 1 + 29 0.004129466752057 0.167834767289414 0.738473374867085 1 1 1 + 29 0.997030414461052 0.326454889124475 0.003664452259732 1 1 1 + 29 0.157423198377468 0.491753018838308 0.012307852499363 1 1 1 + 29 0.173996864048913 0.334095732819804 0.264417463131790 1 1 1 + 29 0.004410753441642 0.506911863416128 0.254771438017684 1 1 1 + 29 0.001364305461511 0.334887635965794 0.509867952779303 1 1 1 + 29 0.162853968288871 0.496713533823617 0.510569664307088 1 1 1 + 29 0.175846768790532 0.334496838752002 0.743002027967602 1 1 1 + 29 0.992588484363441 0.491511540734001 0.751543518419524 1 1 1 + 29 0.998129854671135 0.674616768176968 0.994043176459243 1 1 1 + 29 0.162176636989981 0.827704382134646 0.995712903232033 1 1 1 + 29 0.170654074102119 0.665786861555964 0.262456933809063 1 1 1 + 29 0.995572518977893 0.831119830085184 0.257255030683464 1 1 1 + 29 0.996807855612790 0.663460312750741 0.507815302193967 1 1 1 + 29 0.175601256194501 0.834411598989445 0.497204718631766 1 1 1 + 29 0.157639551041337 0.662349848169072 0.760241871498446 1 1 1 + 29 0.997968635834169 0.839159482716718 0.738597383664546 1 1 1 + 29 0.336907280722080 0.008628204456717 0.006318745803690 1 1 1 + 29 0.506770291383358 0.160488222171003 0.984799305021314 1 1 1 + 29 0.506289840741643 0.993117109668158 0.240604035463353 1 1 1 + 29 0.326022443123159 0.169743565179975 0.259284305286518 1 1 1 + 29 0.336850922704813 0.000988003578600 0.500610387694612 1 1 1 + 29 0.508421636120431 0.171648533441820 0.494605796859182 1 1 1 + 29 0.507344034836269 0.995125638816001 0.737253899649674 1 1 1 + 29 0.336316595100968 0.159147099006729 0.753232804420366 1 1 1 + 29 0.327179119463277 0.323468644154636 0.012231171436624 1 1 1 + 29 0.501349917270551 0.496014928971154 0.008379108547840 1 1 1 + 29 0.504379125094500 0.331935124825062 0.236379165219585 1 1 1 + 29 0.332024206630819 0.501667538630028 0.257315023685074 1 1 1 + 29 0.338264962947498 0.340058413585540 0.494047299072854 1 1 1 + 29 0.494216669547264 0.491298700291073 0.509119392898878 1 1 1 + 29 0.504886745058152 0.338644004948753 0.754193236953800 1 1 1 + 29 0.338711432735362 0.497444654384366 0.761757818913844 1 1 1 + 29 0.340148216008106 0.672923395282846 0.013245833851563 1 1 1 + 29 0.504183651211557 0.833065544064331 0.012687596284685 1 1 1 + 29 0.494971448386558 0.668371540663773 0.257076040083846 1 1 1 + 29 0.335639744294839 0.837454300772156 0.262325004448008 1 1 1 + 29 0.338743805196569 0.660144725195735 0.509420224816864 1 1 1 + 29 0.495816551962464 0.838726501451557 0.494330451700695 1 1 1 + 29 0.493285778121249 0.660551892647448 0.761202576184740 1 1 1 + 29 0.341384891874481 0.834704082920851 0.754180358061913 1 1 1 + 29 0.660649467891639 0.001754436540374 0.987971527811645 1 1 1 + 29 0.833311511172081 0.163847961418066 0.007370807423364 1 1 1 + 29 0.828867414274478 0.004491073100474 0.238213598990860 1 1 1 + 29 0.658036206039543 0.166779307855588 0.245709249449419 1 1 1 + 29 0.671314808388409 0.004577291797885 0.494729670574864 1 1 1 + 29 0.830982436372233 0.167452839225324 0.501129740275613 1 1 1 + 29 0.824437813363951 0.992530701228475 0.744713023883795 1 1 1 + 29 0.668594633814454 0.174496300691426 0.759150331393602 1 1 1 + 29 0.673288932203064 0.327963697963228 0.001982619763766 1 1 1 + 29 0.841901485489803 0.498205609979328 0.007654836085047 1 1 1 + 29 0.823922420016729 0.327286942529015 0.244000282005583 1 1 1 + 29 0.661141669538498 0.504339709950667 0.241289496693100 1 1 1 + 29 0.659921851972584 0.339608665125032 0.512348994422290 1 1 1 + 29 0.837113832629425 0.498704207330490 0.493141622196051 1 1 1 + 29 0.838127291954397 0.340123411831951 0.753569523351942 1 1 1 + 29 0.664215044752915 0.506035725046953 0.738540599632238 1 1 1 + 29 0.673521470624811 0.665669109051423 0.990404214249099 1 1 1 + 29 0.834524620608137 0.835762203324964 0.010181637716516 1 1 1 + 29 0.831173112975908 0.673384761744992 0.246973381416765 1 1 1 + 29 0.660909972611639 0.839391521164004 0.258023533332887 1 1 1 + 29 0.674355833152799 0.661206978111641 0.496226310227059 1 1 1 + 29 0.839448569379846 0.824891318947347 0.498776112484287 1 1 1 + 29 0.831293679232974 0.671188354292547 0.758243207345508 1 1 1 + 29 0.667605658605012 0.838596821035125 0.759368272500445 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002752199487559 -0.001514784109769 0.006921073982182 1 1 1 + 29 0.162986641915084 0.174315314704431 -0.008312529854099 1 1 1 + 29 0.159150679953308 -0.005371358966615 0.250052060583194 1 1 1 + 29 0.006305621445772 0.162162421483881 0.259310629078686 1 1 1 + 29 -0.008165025546752 0.001874321768748 0.486167093023350 1 1 1 + 29 0.161826516774934 0.161305532068642 0.496058027516198 1 1 1 + 29 0.172899670914710 -0.004042835023774 0.739510046070340 1 1 1 + 29 0.004129466752057 0.167834767289415 0.738473374867085 1 1 1 + 29 -0.002969585538947 0.326454889124476 0.003664452259732 1 1 1 + 29 0.157423198377468 0.491753018838308 0.012307852499363 1 1 1 + 29 0.173996864048913 0.334095732819804 0.264417463131790 1 1 1 + 29 0.004410753441643 0.506911863416128 0.254771438017684 1 1 1 + 29 0.001364305461510 0.334887635965793 0.509867952779303 1 1 1 + 29 0.162853968288871 0.496713533823617 0.510569664307087 1 1 1 + 29 0.175846768790533 0.334496838752002 0.743002027967602 1 1 1 + 29 -0.007411515636559 0.491511540734000 0.751543518419525 1 1 1 + 29 -0.001870145328864 0.674616768176968 -0.005956823540756 1 1 1 + 29 0.162176636989981 0.827704382134646 -0.004287096767966 1 1 1 + 29 0.170654074102118 0.665786861555964 0.262456933809063 1 1 1 + 29 -0.004427481022107 0.831119830085185 0.257255030683463 1 1 1 + 29 -0.003192144387211 0.663460312750741 0.507815302193966 1 1 1 + 29 0.175601256194501 0.834411598989445 0.497204718631766 1 1 1 + 29 0.157639551041337 0.662349848169072 0.760241871498446 1 1 1 + 29 -0.002031364165831 0.839159482716718 0.738597383664546 1 1 1 + 29 0.336907280722080 0.008628204456717 0.006318745803690 1 1 1 + 29 0.506770291383358 0.160488222171003 -0.015200694978686 1 1 1 + 29 0.506289840741642 -0.006882890331841 0.240604035463353 1 1 1 + 29 0.326022443123159 0.169743565179976 0.259284305286518 1 1 1 + 29 0.336850922704812 0.000988003578600 0.500610387694612 1 1 1 + 29 0.508421636120431 0.171648533441820 0.494605796859182 1 1 1 + 29 0.507344034836270 -0.004874361183999 0.737253899649675 1 1 1 + 29 0.336316595100968 0.159147099006729 0.753232804420366 1 1 1 + 29 0.327179119463277 0.323468644154636 0.012231171436624 1 1 1 + 29 0.501349917270551 0.496014928971154 0.008379108547840 1 1 1 + 29 0.504379125094500 0.331935124825062 0.236379165219585 1 1 1 + 29 0.332024206630819 0.501667538630029 0.257315023685073 1 1 1 + 29 0.338264962947498 0.340058413585539 0.494047299072855 1 1 1 + 29 0.494216669547265 0.491298700291073 0.509119392898879 1 1 1 + 29 0.504886745058153 0.338644004948753 0.754193236953800 1 1 1 + 29 0.338711432735362 0.497444654384366 0.761757818913844 1 1 1 + 29 0.340148216008106 0.672923395282846 0.013245833851563 1 1 1 + 29 0.504183651211558 0.833065544064331 0.012687596284685 1 1 1 + 29 0.494971448386558 0.668371540663773 0.257076040083846 1 1 1 + 29 0.335639744294839 0.837454300772156 0.262325004448007 1 1 1 + 29 0.338743805196569 0.660144725195734 0.509420224816864 1 1 1 + 29 0.495816551962464 0.838726501451556 0.494330451700695 1 1 1 + 29 0.493285778121248 0.660551892647448 0.761202576184739 1 1 1 + 29 0.341384891874482 0.834704082920852 0.754180358061914 1 1 1 + 29 0.660649467891639 0.001754436540373 -0.012028472188355 1 1 1 + 29 0.833311511172082 0.163847961418066 0.007370807423364 1 1 1 + 29 0.828867414274478 0.004491073100474 0.238213598990860 1 1 1 + 29 0.658036206039543 0.166779307855588 0.245709249449419 1 1 1 + 29 0.671314808388409 0.004577291797885 0.494729670574865 1 1 1 + 29 0.830982436372233 0.167452839225323 0.501129740275614 1 1 1 + 29 0.824437813363952 -0.007469298771525 0.744713023883795 1 1 1 + 29 0.668594633814454 0.174496300691426 0.759150331393602 1 1 1 + 29 0.673288932203064 0.327963697963228 0.001982619763767 1 1 1 + 29 0.841901485489804 0.498205609979328 0.007654836085047 1 1 1 + 29 0.823922420016729 0.327286942529016 0.244000282005583 1 1 1 + 29 0.661141669538498 0.504339709950667 0.241289496693100 1 1 1 + 29 0.659921851972584 0.339608665125032 0.512348994422289 1 1 1 + 29 0.837113832629424 0.498704207330490 0.493141622196051 1 1 1 + 29 0.838127291954396 0.340123411831951 0.753569523351943 1 1 1 + 29 0.664215044752916 0.506035725046954 0.738540599632238 1 1 1 + 29 0.673521470624811 0.665669109051423 -0.009595785750901 1 1 1 + 29 0.834524620608137 0.835762203324964 0.010181637716516 1 1 1 + 29 0.831173112975909 0.673384761744992 0.246973381416766 1 1 1 + 29 0.660909972611638 0.839391521164004 0.258023533332887 1 1 1 + 29 0.674355833152799 0.661206978111641 0.496226310227059 1 1 1 + 29 0.839448569379846 0.824891318947348 0.498776112484286 1 1 1 + 29 0.831293679232974 0.671188354292547 0.758243207345508 1 1 1 + 29 0.667605658605012 0.838596821035125 0.759368272500444 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.331201518015149 -0.143509188622200 0.715165429353563 + 29 0.014919213547019 0.875201685903330 -0.351637508419350 + 29 -0.792587079331696 -0.108322323498447 0.254821066904650 + 29 0.596970934412329 -0.789556511510065 0.630618264813776 + 29 -0.139398228457188 0.377173645990654 -0.817897792090878 + 29 -0.618707149862757 -0.211749316057111 -0.488027842682387 + 29 0.522956802684251 -0.172085725019015 -0.654439866170516 + 29 0.441578720382869 0.435686032908524 -0.601998292539336 + 29 -0.192912303167492 -0.155702635041041 -0.208045350941735 + 29 -0.576300430588476 -0.432747825100995 0.538304717431343 + 29 1.035490233357738 -0.004503086578740 0.277708979279207 + 29 0.351615638423843 0.449982950331682 -0.000193255175637 + 29 0.153823500694704 0.264484799234611 0.872283288867515 + 29 -0.387261131118741 -0.541232192708556 0.086595002263205 + 29 0.308629268567260 0.249140415323538 -0.335446700476160 + 29 -0.725091819781760 -0.822575729664203 -0.292114032379376 + 29 0.069244576658594 0.586224884874509 -0.457480759724247 + 29 -0.459719134919911 -0.590262943299339 -0.279081889605742 + 29 0.175358589348058 -0.210192862885850 0.363095241321190 + 29 -0.574390895939877 0.095861157998693 0.236377901156782 + 29 -0.393444178625627 -0.094898231536978 0.070755737288565 + 29 0.606189836898016 0.356007326425800 -0.475948955524282 + 29 -0.743630739861109 0.069881378954841 0.397373667231394 + 29 -0.307780872838435 0.039561429380080 -0.416266335433367 + 29 0.412331675590354 0.686079949623891 0.040097120798741 + 29 0.706665770518955 -0.608108323282820 -0.557424884246061 + 29 0.628378674605603 -1.114800126448573 -0.609634060368725 + 29 -0.659601522582608 0.620270655954444 0.140352748134129 + 29 -0.035531255392512 -0.378309277326940 0.249637693077929 + 29 0.731761762295305 0.299781143871293 -0.375879161580900 + 29 0.405438450727938 -0.520750434423890 -0.303668635422487 + 29 -0.045093380721104 -0.649885463660184 0.493256086439844 + 29 -0.664636947888297 -0.667825192116359 0.607030463536461 + 29 0.156538395727361 -0.315122887652783 0.299682982912805 + 29 0.391678544650335 0.039166940602605 -0.529415656721326 + 29 -0.114268427451884 0.083460253776340 0.499678598609109 + 29 0.057075985820631 0.828684162646909 -0.583262191885073 + 29 -0.556328876684781 -0.934578186976644 0.710288999383833 + 29 0.576874760909348 0.632435152223850 -0.459061011053229 + 29 0.791585746350003 -0.065105437145667 -0.271617664496972 + 29 0.767991369286487 0.415586707958404 0.342282081778659 + 29 0.280001261220823 0.189920726111893 0.774973902676179 + 29 -0.641734881914630 0.247547137749721 -0.098823050253874 + 29 0.341882075709866 0.154355881875162 0.813374424311761 + 29 0.546795991418561 -0.397476416423543 -0.112122114005337 + 29 -0.644900301162161 0.655642279335865 -0.581654876812905 + 29 -0.745702839415571 -0.578894179888465 0.270054629960204 + 29 0.420511808560023 0.148192610552848 -0.162255434829939 + 29 -0.713071872925647 0.144009678551572 -0.586536697803746 + 29 -0.223606421504916 0.073563767073646 0.687250312644402 + 29 0.067512911410760 0.243083238930787 -0.648819759631256 + 29 -0.620767819825882 0.176099966061977 -0.073372313714872 + 29 0.201910022120166 0.266491638436791 -0.148958314039769 + 29 0.086799876059431 -0.367613602529396 0.012478988948563 + 29 -0.813857575136988 -0.748897517289685 -0.206692328747275 + 29 -0.341876477699530 0.458376840695240 0.846736181194462 + 29 0.364921618007042 -0.820335013549553 0.361585831879254 + 29 0.555455511545430 -0.269897383199719 -0.021897830473027 + 29 -0.635482760054752 -0.401299568548755 -0.809193651182589 + 29 -0.526348386206544 0.265947628641512 -0.475189373949138 + 29 -0.893386003927555 0.279665952096651 0.819994840850912 + 29 0.412197280149335 0.089378373357424 0.096169469573281 + 29 0.763232977339948 0.733455240766559 0.122916694442247 + 29 -0.461950359329656 0.260187332724627 -0.814668850843883 + 29 0.620012281843644 -0.032280897762595 -0.576457541133333 + 29 0.338292984412168 -0.141547120346247 0.484910657125843 + 29 -0.061760601073349 0.701188981449933 0.045535762620889 + 29 -0.880620063685549 0.714696891473589 0.208889586430749 + 29 0.764935525486477 -0.513246198422162 -0.112296728842670 + 29 0.909188726618828 -0.683881780697700 -0.047507438606451 + 29 -0.324154281422272 0.350173236527761 0.361621008892620 + 29 0.261607687096412 0.943364208768529 0.752759953727104 + Velocity (bohr/fs) + 29 -0.000640420246958 -0.000451664773367 -0.000137025014115 + 29 -0.003944918683089 0.002273041745322 -0.003217304166854 + 29 -0.002403738734192 -0.004546574617664 -0.001768030203150 + 29 0.002693847642933 0.000639360552377 0.002315371679182 + 29 -0.006930504333143 -0.000689253834886 -0.003834285307332 + 29 -0.000817759457353 -0.003638940230794 0.000281354634581 + 29 0.002572119753540 -0.002870360667729 -0.002884628719527 + 29 0.001330749444115 -0.001677585486879 -0.003749831382642 + 29 -0.001289979509119 -0.005841354818242 0.003734929311207 + 29 -0.005425055365524 -0.005178374474126 0.004672383154125 + 29 0.000717731465305 0.000730066136676 0.007591075616056 + 29 0.001961045559632 0.003715211866572 0.002919678429783 + 29 0.000310165741023 -0.000050942951082 0.000785750632068 + 29 -0.001552388390956 0.000055870120667 0.006372072443348 + 29 0.007164226993257 -0.000054538838551 -0.002589344039541 + 29 -0.002978917508025 -0.003276727130128 0.002730618963065 + 29 -0.002082392689803 0.004069721534738 -0.001159932710020 + 29 -0.001466940664434 -0.001851019920542 -0.000965855247892 + 29 0.002762492510651 0.000475389054767 0.005756021650902 + 29 -0.000914606913000 -0.002776732146769 0.003413135173561 + 29 -0.000583327344660 -0.002528735185544 0.004511765980301 + 29 0.004809855308387 -0.001182788177317 0.000799705064653 + 29 -0.004131537329945 -0.004562270254811 0.004055732045700 + 29 -0.000236361880935 0.005724265407987 -0.005139087963044 + 29 0.001020235266046 0.004153283454900 0.003881157348154 + 29 0.002182344497461 -0.002404704232589 -0.006383760089043 + 29 0.002247200147090 0.000111391004743 -0.002531459918885 + 29 -0.002866073394745 -0.000925990094366 0.005186902230932 + 29 0.003675547212318 0.003564234500384 -0.001265258014306 + 29 0.003652666881171 0.002871328007584 -0.001474688288952 + 29 0.004608811795226 -0.001897599535736 -0.006461523432603 + 29 0.003330012365144 -0.003267018156180 -0.001101845717863 + 29 -0.001736763718788 -0.005450694122070 0.004073203500246 + 29 0.000455579765544 -0.002343571249882 0.003646309245286 + 29 0.001868212691854 -0.001503292481148 -0.005869285769060 + 29 -0.000465174250046 0.001207504428781 0.001751415797965 + 29 0.004373050861663 0.001439929766024 -0.000354963592910 + 29 -0.002274420982044 -0.002923570198291 0.001292648419093 + 29 0.001043400927111 0.001239761563319 0.005644370216196 + 29 0.000340660912158 -0.002073593834706 0.009261580604032 + 29 0.001924933424788 0.003494983980821 0.006404843969406 + 29 0.002266061051880 -0.001346554499329 0.003470068730716 + 29 -0.000862666825395 0.000052376935003 0.005033958130694 + 29 -0.000143526222322 0.003173411071472 0.003063000688233 + 29 0.001963146550294 -0.004109182080455 0.006640112364207 + 29 -0.000001860013095 0.001236658965082 0.000057617359001 + 29 -0.001896682778093 -0.002141049733838 0.005274905806238 + 29 0.005265659946503 0.000167842803466 0.003719657122560 + 29 -0.001585459197045 0.000903896780288 -0.004261640559249 + 29 0.001458915041984 -0.003326429394789 0.000632085325034 + 29 -0.005062609451843 0.002752445807470 -0.003847898847693 + 29 -0.004863958893731 -0.000974963105163 -0.001961819789473 + 29 0.003504813920373 0.002813201581451 -0.002495700636283 + 29 -0.003014205699737 0.002953974293212 0.000708870635987 + 29 -0.003689062451186 -0.002733725044655 -0.002091598544209 + 29 0.003946108484203 0.004938698139833 0.001072555235270 + 29 0.004234416354116 -0.000308711046771 -0.001095371243567 + 29 0.004896725105206 0.000020000935272 0.004749673134834 + 29 -0.005089672198931 -0.003395227390087 0.001121512718225 + 29 -0.002424312857673 0.002688091261869 -0.002842705294953 + 29 -0.001079560832420 0.004377460674000 0.003087008928171 + 29 0.001232369642645 -0.001730911025050 -0.005127513198647 + 29 0.000020673344245 0.002241669535102 0.001611539057150 + 29 0.000502608355476 0.004235006171988 -0.002405967249350 + 29 0.002961581422854 -0.000692483740016 -0.002765759694652 + 29 -0.000792617668159 0.003163240157087 0.003904933400094 + 29 -0.001777237363624 0.002470017177311 -0.002326960855336 + 29 -0.000338840951505 0.001697413161225 0.003927020913782 + 29 0.002518081291345 -0.002117416644053 -0.001617029305970 + 29 0.000627647592599 -0.003899291054940 -0.000675201851378 + 29 -0.000230245541458 0.002180510428461 0.003354725619813 + 29 -0.000750161855671 -0.000406489161424 0.001466724099411 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661407191E+03 -0.1678699869E+04 0.1899854629E+02 + 29 0.1661967069E+03 -0.1678523903E+04 0.1900013679E+02 + 29 0.1661864226E+03 -0.1678451638E+04 0.1900016511E+02 + 29 0.1662191519E+03 -0.1678338505E+04 0.1900124104E+02 + 29 0.1662366719E+03 -0.1678312952E+04 0.1900069255E+02 + 29 0.1662371987E+03 -0.1678221344E+04 0.1900202304E+02 + 29 0.1661547406E+03 -0.1678651710E+04 0.1900085906E+02 + 29 0.1661610718E+03 -0.1678780632E+04 0.1899669353E+02 + 29 0.1661878575E+03 -0.1678520554E+04 0.1899915972E+02 + 29 0.1661515226E+03 -0.1678945638E+04 0.1899543042E+02 + 29 0.1662463426E+03 -0.1678172623E+04 0.1900220677E+02 + 29 0.1661828172E+03 -0.1678571013E+04 0.1900019845E+02 + 29 0.1662028513E+03 -0.1678321791E+04 0.1900091552E+02 + 29 0.1661942954E+03 -0.1678278147E+04 0.1900153825E+02 + 29 0.1661829796E+03 -0.1678516053E+04 0.1899905330E+02 + 29 0.1662708097E+03 -0.1678235248E+04 0.1900249606E+02 + 29 0.1662233101E+03 -0.1678379863E+04 0.1900072105E+02 + 29 0.1661270304E+03 -0.1678684142E+04 0.1900107567E+02 + 29 0.1661477111E+03 -0.1678704381E+04 0.1899772402E+02 + 29 0.1662229145E+03 -0.1678326525E+04 0.1899955890E+02 + 29 0.1661952261E+03 -0.1678371320E+04 0.1899997930E+02 + 29 0.1661973276E+03 -0.1678651422E+04 0.1899744436E+02 + 29 0.1661391262E+03 -0.1678883350E+04 0.1899757033E+02 + 29 0.1661546814E+03 -0.1678419739E+04 0.1900088919E+02 + 29 0.1661418275E+03 -0.1678934738E+04 0.1899488639E+02 + 29 0.1662351256E+03 -0.1678235167E+04 0.1900183992E+02 + 29 0.1662778115E+03 -0.1678125159E+04 0.1900209313E+02 + 29 0.1661843481E+03 -0.1678654901E+04 0.1899772820E+02 + 29 0.1661961533E+03 -0.1678178886E+04 0.1900330607E+02 + 29 0.1661301297E+03 -0.1678737352E+04 0.1899710036E+02 + 29 0.1662234501E+03 -0.1678270838E+04 0.1900076546E+02 + 29 0.1661400317E+03 -0.1678693814E+04 0.1899890991E+02 + 29 0.1661832358E+03 -0.1678506024E+04 0.1900083019E+02 + 29 0.1661815016E+03 -0.1678351138E+04 0.1900306767E+02 + 29 0.1661805819E+03 -0.1678418955E+04 0.1899915717E+02 + 29 0.1661991754E+03 -0.1678410524E+04 0.1899910425E+02 + 29 0.1662530963E+03 -0.1678433344E+04 0.1899875180E+02 + 29 0.1663166201E+03 -0.1678146076E+04 0.1900237078E+02 + 29 0.1662136113E+03 -0.1678323748E+04 0.1899981522E+02 + 29 0.1661701894E+03 -0.1678415741E+04 0.1900074498E+02 + 29 0.1661734714E+03 -0.1678535637E+04 0.1900159549E+02 + 29 0.1662262443E+03 -0.1678306093E+04 0.1900029643E+02 + 29 0.1661867833E+03 -0.1678487155E+04 0.1899867604E+02 + 29 0.1662373981E+03 -0.1678242382E+04 0.1900205079E+02 + 29 0.1661797177E+03 -0.1678522685E+04 0.1899893787E+02 + 29 0.1662292603E+03 -0.1678336279E+04 0.1900101920E+02 + 29 0.1661794400E+03 -0.1678473374E+04 0.1900027244E+02 + 29 0.1661451092E+03 -0.1678692167E+04 0.1899802614E+02 + 29 0.1662785366E+03 -0.1678017222E+04 0.1900189448E+02 + 29 0.1661981779E+03 -0.1678463726E+04 0.1899934103E+02 + 29 0.1662160803E+03 -0.1678416021E+04 0.1899806332E+02 + 29 0.1662343000E+03 -0.1678172825E+04 0.1900229546E+02 + 29 0.1661772228E+03 -0.1678351632E+04 0.1900014915E+02 + 29 0.1661086111E+03 -0.1678699778E+04 0.1899840786E+02 + 29 0.1661637047E+03 -0.1678501539E+04 0.1899996592E+02 + 29 0.1662106788E+03 -0.1678268688E+04 0.1900185417E+02 + 29 0.1662491051E+03 -0.1678141626E+04 0.1900166783E+02 + 29 0.1661441360E+03 -0.1678515267E+04 0.1899909642E+02 + 29 0.1661698160E+03 -0.1678742681E+04 0.1899846805E+02 + 29 0.1661333966E+03 -0.1678556425E+04 0.1900087115E+02 + 29 0.1662146047E+03 -0.1678423116E+04 0.1899961958E+02 + 29 0.1661568851E+03 -0.1678527752E+04 0.1899858237E+02 + 29 0.1662069281E+03 -0.1678334160E+04 0.1900235558E+02 + 29 0.1662169585E+03 -0.1678500131E+04 0.1899881023E+02 + 29 0.1661707891E+03 -0.1678534108E+04 0.1899961654E+02 + 29 0.1662161230E+03 -0.1678309890E+04 0.1899989730E+02 + 29 0.1661944973E+03 -0.1678181374E+04 0.1900330632E+02 + 29 0.1662013110E+03 -0.1678449951E+04 0.1899932973E+02 + 29 0.1661467813E+03 -0.1678807215E+04 0.1899735049E+02 + 29 0.1662333022E+03 -0.1678195363E+04 0.1900284365E+02 + 29 0.1662151282E+03 -0.1678456293E+04 0.1899876142E+02 + 29 0.1662051266E+03 -0.1678498057E+04 0.1899975117E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3100000000E+02, Etot,Ep,Ek (eV) = -0.3576774403E+06 -0.3576798057E+06 0.2365338190E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3100000000E+02 0.25415E+03 0.50000E+03 0.35409E+03 0.10000E+03 0.10977E+05 + TOTAL MOMENTUM + 0.10624E+01 -0.10037E+01 0.44886E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1116058030E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.728667E+03 -0.122642E+01 -0.369338E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.122642E+01 0.728499E+03 -0.250541E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.369284E-01 -0.250531E+00 0.729156E+03 + Pressure Internal(Hartree/bohr^3) + -0.4642258361E-02 0.7813373476E-05 0.2352839001E-06 + 0.7813373476E-05 -0.4641191126E-02 0.1596136848E-05 + 0.2352839001E-06 0.1596136848E-05 -0.4645376604E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997217273839984 0.998463057097084 0.006903037368726 1 1 1 + 29 0.162784239724978 0.174425761691206 0.991443677988647 1 1 1 + 29 0.159032953419233 0.994396246774965 0.249913390928034 1 1 1 + 29 0.006439591942592 0.162200725833533 0.259482119394053 1 1 1 + 29 0.991480547929708 0.001836340650954 0.485880729531029 1 1 1 + 29 0.161788905166161 0.161120404640091 0.496084785195992 1 1 1 + 29 0.173027916349589 0.995811173620307 0.739295017664962 1 1 1 + 29 0.004194622611813 0.167745695004555 0.738191244545675 1 1 1 + 29 0.996965611592581 0.326156428816500 0.003953927352616 1 1 1 + 29 0.157149025367654 0.491490492614741 0.012661614030706 1 1 1 + 29 0.174026433618411 0.334133202542622 0.264998464885460 1 1 1 + 29 0.004508859961036 0.507099237291493 0.254996024486346 1 1 1 + 29 0.001379136016618 0.334883175320965 0.509919250003133 1 1 1 + 29 0.162777067064167 0.496720181087590 0.511058902474938 1 1 1 + 29 0.176211998149386 0.334492300936554 0.742806369385294 1 1 1 + 29 0.992440790630362 0.491349256366232 0.751756622230954 1 1 1 + 29 0.998022584361955 0.674821369454677 0.993958748743951 1 1 1 + 29 0.162104623925893 0.827613585501658 0.995641534124183 1 1 1 + 29 0.170794511039269 0.665812708666339 0.262895886428363 1 1 1 + 29 0.995529631281775 0.830976767607688 0.257515094524265 1 1 1 + 29 0.996780691661282 0.663331300768901 0.508161609849188 1 1 1 + 29 0.175843672483650 0.834348457030800 0.497271221706345 1 1 1 + 29 0.157432879785290 0.662115403715207 0.760549676909586 1 1 1 + 29 0.997958665864179 0.839452750216983 0.738206443522464 1 1 1 + 29 0.336956717600387 0.008836393041082 0.006616867813158 1 1 1 + 29 0.506877265111051 0.160369156961362 0.984314103169477 1 1 1 + 29 0.506400687389725 0.993130612253859 0.240415703474000 1 1 1 + 29 0.325880078452134 0.169691745279601 0.259681815533589 1 1 1 + 29 0.337039655394950 0.001173423464591 0.500510446087857 1 1 1 + 29 0.508603833538229 0.171793682049508 0.494496302479633 1 1 1 + 29 0.507577544366219 0.995031967787345 0.736760056239475 1 1 1 + 29 0.336487675366469 0.158984105736779 0.753142878982156 1 1 1 + 29 0.327094701697079 0.323193795961377 0.012538123100704 1 1 1 + 29 0.501372185776999 0.495896951275100 0.008656444782522 1 1 1 + 29 0.504472191120170 0.331857761328793 0.235933243623176 1 1 1 + 29 0.332001150724476 0.501728876990795 0.257444506515402 1 1 1 + 29 0.338488816914449 0.340126463132712 0.494026108816211 1 1 1 + 29 0.494103923503103 0.491155308724141 0.509211379242047 1 1 1 + 29 0.504936220035405 0.338703161159950 0.754632219258485 1 1 1 + 29 0.338723370327491 0.497338774143360 0.762473075661596 1 1 1 + 29 0.340241560980564 0.673099716098441 0.013734912669011 1 1 1 + 29 0.504297899570489 0.832995164701965 0.012946393828887 1 1 1 + 29 0.494931694820583 0.668372496691068 0.257464292817741 1 1 1 + 29 0.335629995057783 0.837615956643721 0.262552087408464 1 1 1 + 29 0.338840655507596 0.659936781354647 0.509932163866339 1 1 1 + 29 0.495820963236274 0.838785336384791 0.494340980715223 1 1 1 + 29 0.493193726104407 0.660446143655096 0.761605496187331 1 1 1 + 29 0.341651979659491 0.834711654414913 0.754468178423693 1 1 1 + 29 0.660573147587548 0.001799782580209 0.987649866569593 1 1 1 + 29 0.833387887854855 0.163676865934386 0.007412224121312 1 1 1 + 29 0.828607328660398 0.004630521566678 0.237924416019490 1 1 1 + 29 0.657791117157268 0.166728080517097 0.245559113509014 1 1 1 + 29 0.671493126493087 0.004719692277442 0.494539260320563 1 1 1 + 29 0.830827259421849 0.167606889837858 0.501184136471963 1 1 1 + 29 0.824254323255635 0.992395747478106 0.744554302727375 1 1 1 + 29 0.668799381842907 0.174746357061271 0.759223957690725 1 1 1 + 29 0.673503525634780 0.327953599684495 0.001894572544419 1 1 1 + 29 0.842148711056032 0.498208521721876 0.008020414999740 1 1 1 + 29 0.823665859243112 0.327115637454078 0.244095031974184 1 1 1 + 29 0.661021027435874 0.504475698495292 0.241075814134933 1 1 1 + 29 0.659872734518736 0.339831189739119 0.512577854722766 1 1 1 + 29 0.837174148832304 0.498614820526157 0.492746200932718 1 1 1 + 29 0.838123018514308 0.340233240576519 0.753692196030188 1 1 1 + 29 0.664244047004048 0.506251080623218 0.738364069877533 1 1 1 + 29 0.673669009663436 0.665633823629542 0.990197511934593 1 1 1 + 29 0.834481610631083 0.835925405438511 0.010476925970653 1 1 1 + 29 0.831082406708532 0.673506525782784 0.246793912057918 1 1 1 + 29 0.660898750532917 0.839473571182531 0.258323413892265 1 1 1 + 29 0.674479616478790 0.661101982281547 0.496103103912870 1 1 1 + 29 0.839474402004381 0.824696139893247 0.498724673298683 1 1 1 + 29 0.831284137332498 0.671297725189342 0.758497465442466 1 1 1 + 29 0.667565361676889 0.838569383647714 0.759473203720832 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002782726160016 -0.001536942902916 0.006903037368726 1 1 1 + 29 0.162784239724978 0.174425761691206 -0.008556322011352 1 1 1 + 29 0.159032953419233 -0.005603753225036 0.249913390928033 1 1 1 + 29 0.006439591942592 0.162200725833533 0.259482119394053 1 1 1 + 29 -0.008519452070291 0.001836340650953 0.485880729531029 1 1 1 + 29 0.161788905166161 0.161120404640092 0.496084785195993 1 1 1 + 29 0.173027916349589 -0.004188826379693 0.739295017664963 1 1 1 + 29 0.004194622611813 0.167745695004556 0.738191244545675 1 1 1 + 29 -0.003034388407418 0.326156428816500 0.003953927352616 1 1 1 + 29 0.157149025367654 0.491490492614741 0.012661614030706 1 1 1 + 29 0.174026433618410 0.334133202542622 0.264998464885460 1 1 1 + 29 0.004508859961036 0.507099237291493 0.254996024486346 1 1 1 + 29 0.001379136016617 0.334883175320964 0.509919250003132 1 1 1 + 29 0.162777067064167 0.496720181087590 0.511058902474937 1 1 1 + 29 0.176211998149387 0.334492300936554 0.742806369385294 1 1 1 + 29 -0.007559209369638 0.491349256366231 0.751756622230954 1 1 1 + 29 -0.001977415638045 0.674821369454677 -0.006041251256048 1 1 1 + 29 0.162104623925893 0.827613585501658 -0.004358465875817 1 1 1 + 29 0.170794511039269 0.665812708666339 0.262895886428364 1 1 1 + 29 -0.004470368718224 0.830976767607688 0.257515094524265 1 1 1 + 29 -0.003219308338719 0.663331300768900 0.508161609849188 1 1 1 + 29 0.175843672483651 0.834348457030800 0.497271221706344 1 1 1 + 29 0.157432879785289 0.662115403715207 0.760549676909585 1 1 1 + 29 -0.002041334135821 0.839452750216983 0.738206443522463 1 1 1 + 29 0.336956717600387 0.008836393041082 0.006616867813158 1 1 1 + 29 0.506877265111052 0.160369156961362 -0.015685896830523 1 1 1 + 29 0.506400687389724 -0.006869387746140 0.240415703474000 1 1 1 + 29 0.325880078452134 0.169691745279602 0.259681815533588 1 1 1 + 29 0.337039655394949 0.001173423464592 0.500510446087858 1 1 1 + 29 0.508603833538229 0.171793682049508 0.494496302479633 1 1 1 + 29 0.507577544366220 -0.004968032212655 0.736760056239476 1 1 1 + 29 0.336487675366469 0.158984105736779 0.753142878982157 1 1 1 + 29 0.327094701697079 0.323193795961377 0.012538123100705 1 1 1 + 29 0.501372185776998 0.495896951275100 0.008656444782522 1 1 1 + 29 0.504472191120170 0.331857761328793 0.235933243623177 1 1 1 + 29 0.332001150724476 0.501728876990795 0.257444506515401 1 1 1 + 29 0.338488816914448 0.340126463132712 0.494026108816212 1 1 1 + 29 0.494103923503103 0.491155308724140 0.509211379242047 1 1 1 + 29 0.504936220035406 0.338703161159950 0.754632219258485 1 1 1 + 29 0.338723370327491 0.497338774143360 0.762473075661597 1 1 1 + 29 0.340241560980564 0.673099716098441 0.013734912669011 1 1 1 + 29 0.504297899570490 0.832995164701965 0.012946393828887 1 1 1 + 29 0.494931694820583 0.668372496691067 0.257464292817741 1 1 1 + 29 0.335629995057784 0.837615956643722 0.262552087408464 1 1 1 + 29 0.338840655507596 0.659936781354647 0.509932163866339 1 1 1 + 29 0.495820963236274 0.838785336384791 0.494340980715223 1 1 1 + 29 0.493193726104407 0.660446143655096 0.761605496187330 1 1 1 + 29 0.341651979659492 0.834711654414913 0.754468178423693 1 1 1 + 29 0.660573147587548 0.001799782580207 -0.012350133430407 1 1 1 + 29 0.833387887854855 0.163676865934386 0.007412224121312 1 1 1 + 29 0.828607328660398 0.004630521566678 0.237924416019489 1 1 1 + 29 0.657791117157268 0.166728080517097 0.245559113509014 1 1 1 + 29 0.671493126493086 0.004719692277442 0.494539260320564 1 1 1 + 29 0.830827259421849 0.167606889837858 0.501184136471964 1 1 1 + 29 0.824254323255635 -0.007604252521894 0.744554302727375 1 1 1 + 29 0.668799381842906 0.174746357061271 0.759223957690726 1 1 1 + 29 0.673503525634780 0.327953599684495 0.001894572544419 1 1 1 + 29 0.842148711056033 0.498208521721877 0.008020414999739 1 1 1 + 29 0.823665859243112 0.327115637454079 0.244095031974184 1 1 1 + 29 0.661021027435874 0.504475698495292 0.241075814134933 1 1 1 + 29 0.659872734518736 0.339831189739119 0.512577854722765 1 1 1 + 29 0.837174148832304 0.498614820526156 0.492746200932718 1 1 1 + 29 0.838123018514307 0.340233240576519 0.753692196030188 1 1 1 + 29 0.664244047004049 0.506251080623219 0.738364069877533 1 1 1 + 29 0.673669009663436 0.665633823629542 -0.009802488065407 1 1 1 + 29 0.834481610631083 0.835925405438511 0.010476925970653 1 1 1 + 29 0.831082406708532 0.673506525782784 0.246793912057918 1 1 1 + 29 0.660898750532916 0.839473571182531 0.258323413892264 1 1 1 + 29 0.674479616478789 0.661101982281547 0.496103103912870 1 1 1 + 29 0.839474402004381 0.824696139893248 0.498724673298683 1 1 1 + 29 0.831284137332498 0.671297725189342 0.758497465442465 1 1 1 + 29 0.667565361676889 0.838569383647714 0.759473203720831 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.333989976250925 -0.141862423108979 0.712586653178308 + 29 -0.001907979922188 0.888311487854249 -0.358169246491362 + 29 -0.796313896517989 -0.120029963201873 0.243560683867530 + 29 0.610202018782093 -0.779535283216542 0.637172250540454 + 29 -0.149540279259648 0.369068021379006 -0.818547037024074 + 29 -0.618940970664717 -0.211631825577235 -0.491866165307626 + 29 0.519337882430068 -0.178123309816104 -0.665533016382054 + 29 0.449486125730574 0.432032509697740 -0.609426881976579 + 29 -0.184588583472538 -0.172029607318956 -0.199571251044716 + 29 -0.586987576034537 -0.437408059550398 0.548246630427823 + 29 1.034313484707387 -0.003919875681940 0.289147506499173 + 29 0.351086729944585 0.452704053121954 -0.001209498344630 + 29 0.154342005368507 0.266412489974666 0.868012869316413 + 29 -0.401252673879802 -0.542314580792970 0.103167602479528 + 29 0.328268718461020 0.260779530301424 -0.344079483909116 + 29 -0.734769675047813 -0.827732746557033 -0.290284190493244 + 29 0.068680042637937 0.592170733555462 -0.462433999836307 + 29 -0.462963298587555 -0.594422290204519 -0.278862348255294 + 29 0.179421924157431 -0.209568817376255 0.370701884511243 + 29 -0.581605860128536 0.090545425527194 0.247536203881182 + 29 -0.392352281627206 -0.102100213813900 0.074977175036161 + 29 0.611587285020302 0.352785987036635 -0.486727210888040 + 29 -0.753000554457144 0.060034447437650 0.399092499673153 + 29 -0.314698838276752 0.059730991262054 -0.434823781537117 + 29 0.418486837303359 0.696221561850611 0.048553857818109 + 29 0.708798650474343 -0.614381445376526 -0.566288267150149 + 29 0.633261583465722 -1.113901824916651 -0.619613945741817 + 29 -0.664737377000724 0.615102419587068 0.152881825087242 + 29 -0.027616029934420 -0.361681264477577 0.244689198171373 + 29 0.738256071561932 0.300009133284669 -0.387035866217248 + 29 0.411717298876772 -0.533878781470562 -0.315097532498099 + 29 -0.035441745975324 -0.657799851287008 0.490088529849471 + 29 -0.662558150686006 -0.674459892875982 0.609548224527291 + 29 0.159491872810526 -0.332297165578583 0.310833726620328 + 29 0.397925214091667 0.039071632540492 -0.550012409244450 + 29 -0.113609179721251 0.092260208921185 0.505524218527411 + 29 0.064391093309958 0.834378163254079 -0.589366041626863 + 29 -0.564662644763448 -0.944856903948547 0.704057556908792 + 29 0.576916695851760 0.632691351750747 -0.441676609718257 + 29 0.792200423805757 -0.070004457845336 -0.259319662105298 + 29 0.773334521159215 0.425053013470190 0.352591885602297 + 29 0.279515510307856 0.186650795111390 0.780123288833569 + 29 -0.644379869341988 0.245916650989996 -0.092481295112300 + 29 0.329934429515341 0.162881998545853 0.821962530485642 + 29 0.553897675563120 -0.410760608230444 -0.106122048539133 + 29 -0.645232379482608 0.661902884054877 -0.578765017750935 + 29 -0.752052192331692 -0.579440157028241 0.275029122449363 + 29 0.432073061321867 0.142546946121458 -0.156150590122765 + 29 -0.716510836657827 0.149319138211316 -0.595011506848942 + 29 -0.218558791139230 0.062214492048331 0.693905890089009 + 29 0.046883582687366 0.243100297500696 -0.662307873176759 + 29 -0.640653720632068 0.172452289312136 -0.064661968542698 + 29 0.216703173919694 0.274901936399163 -0.155451138846121 + 29 0.076658036894467 -0.365270411322881 0.015957726146221 + 29 -0.821440432693112 -0.757444259798278 -0.209498058711332 + 29 -0.333689861270895 0.475033089514826 0.858779045235649 + 29 0.373382521063592 -0.828921369542460 0.354464270630680 + 29 0.563272038243545 -0.266162504968147 -0.021796631788599 + 29 -0.644736139712566 -0.406624639415475 -0.807750943278182 + 29 -0.539606499295193 0.275786465215346 -0.484838248924664 + 29 -0.894170776248143 0.286851528849041 0.829024220731877 + 29 0.418551345758154 0.085447854440236 0.084749323024943 + 29 0.761281690061777 0.739783334419857 0.128308528884426 + 29 -0.460170823590035 0.271260518858412 -0.822754314300192 + 29 0.630877631148649 -0.033000160805205 -0.587333995400944 + 29 0.340801663582306 -0.136971852387303 0.503363526256865 + 29 -0.067740952883912 0.712668214953553 0.038395420143079 + 29 -0.882329633023501 0.722931058314418 0.218780426246485 + 29 0.768970151277966 -0.517715202359644 -0.115012085128099 + 29 0.919918213884605 -0.689330814806901 -0.053943125937376 + 29 -0.331513270589990 0.352331321363340 0.375540702741787 + 29 0.259878596009344 0.954365290433181 0.761364543667298 + Velocity (bohr/fs) + 29 -0.000611028239874 -0.000458767743900 -0.000368533860361 + 29 -0.004386429716781 0.002259208021505 -0.003468269726963 + 29 -0.002430913251326 -0.005018565833490 -0.002040505937944 + 29 0.002811160910807 0.000948246060100 0.002381334495982 + 29 -0.007658935380220 -0.000879072841478 -0.004013649639237 + 29 -0.000721424491107 -0.003980265095412 0.000461113810415 + 29 0.002700841976285 -0.003137133225687 -0.003006114472319 + 29 0.001344063618130 -0.001995922196314 -0.003984157682540 + 29 -0.001376533459560 -0.006442557955263 0.004212808805057 + 29 -0.005853324749836 -0.005623555441249 0.005028412491823 + 29 0.000484216492875 0.000812685363028 0.008351014765460 + 29 0.002073115563115 0.003992441126412 0.003245199653507 + 29 0.000298050704912 -0.000137026557259 0.000609720206587 + 29 -0.001605929408967 0.000226204783272 0.007053304138464 + 29 0.007865998727762 -0.000137845951970 -0.002774928843668 + 29 -0.003089721891299 -0.003391868941731 0.003123070541153 + 29 -0.002335301107449 0.004344692321996 -0.001149845096794 + 29 -0.001490640507175 -0.001877831743699 -0.000988966247008 + 29 0.003016554087312 0.000591932030231 0.006286216060555 + 29 -0.000841429218637 -0.003114346321931 0.003720132898252 + 29 -0.000529307737240 -0.002780648704526 0.004992392038300 + 29 0.005161326779253 -0.001421924698201 0.001034610780198 + 29 -0.004365196895907 -0.005090272120249 0.004386989635548 + 29 -0.000168418895498 0.006347021094331 -0.005582779276055 + 29 0.001008076810008 0.004406681891017 0.004300166782366 + 29 0.002211119410358 -0.002487481496738 -0.006924841610671 + 29 0.002306498827166 0.000461352380041 -0.002627336647816 + 29 -0.002984830465277 -0.001216267990044 0.005720411543273 + 29 0.004094638448320 0.004073435307569 -0.001481101049427 + 29 0.003837001765318 0.003100407772050 -0.001523449097682 + 29 0.004998559628134 -0.001949298993642 -0.007087746542761 + 29 0.003713237814487 -0.003432970529656 -0.001373546118992 + 29 -0.001729261213915 -0.005854709981271 0.004342779191375 + 29 0.000458475504900 -0.002506634867351 0.003960112358429 + 29 0.001956777578487 -0.001682638101878 -0.006359752120959 + 29 -0.000482490249456 0.001315429910360 0.001794313478157 + 29 0.004841896572540 0.001348485102273 -0.000216911848430 + 29 -0.002358054684259 -0.002964660884511 0.001222463251461 + 29 0.000984907388083 0.001186284045472 0.006409684568580 + 29 0.000138743239874 -0.002284169176946 0.010373913835592 + 29 0.001905965281533 0.003757073018045 0.007013224906723 + 29 0.002433802009405 -0.001553620782593 0.003621172863398 + 29 -0.000763994848882 -0.000016525305409 0.005623812826941 + 29 -0.000261268458664 0.003478942997141 0.003156596758200 + 29 0.002015172479100 -0.004444612273278 0.007413003970314 + 29 0.000193331066530 0.001174896637748 0.000239789592402 + 29 -0.001881166032720 -0.002204167500860 0.005780076356092 + 29 0.005723227442496 0.000142509497909 0.004182323522402 + 29 -0.001545591218871 0.000960181995508 -0.004557517367680 + 29 0.001688435024959 -0.003717622535046 0.000493327503058 + 29 -0.005644008305928 0.002985486211865 -0.004078051229578 + 29 -0.005214848344101 -0.001136383219055 -0.002159498420627 + 29 0.003831916648197 0.003044649465705 -0.002727665425800 + 29 -0.003374803317977 0.003394103958613 0.000783545653846 + 29 -0.003852419835059 -0.002810170517900 -0.002261608636081 + 29 0.004488100023572 0.005347594313713 0.000933748182049 + 29 0.004594391826755 -0.000093317684355 -0.001325866907818 + 29 0.005272877206118 0.000103418907679 0.005285496571498 + 29 -0.005462863513786 -0.003651156570001 0.001491366915741 + 29 -0.002532983048272 0.002905547857903 -0.003014035830964 + 29 -0.000929108653843 0.004779392174667 0.003181207744395 + 29 0.001243857652698 -0.001950246542195 -0.005726218788647 + 29 -0.000207920121254 0.002268304165407 0.001753046179409 + 29 0.000698269443949 0.004626376985380 -0.002426041090098 + 29 0.003102104227828 -0.000759752643562 -0.002897655734303 + 29 -0.000983783591017 0.003557869789174 0.004190338625098 + 29 -0.001955642267637 0.002531087826405 -0.002598941277680 + 29 -0.000109585111214 0.001668800524818 0.004299793975058 + 29 0.002566325153028 -0.002197192620818 -0.001762770431798 + 29 0.000420550499185 -0.004125766385402 -0.000735067129259 + 29 -0.000156594579985 0.002317063031732 0.003616859521353 + 29 -0.000912726647325 -0.000739202431086 0.001400822369867 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661407839E+03 -0.1678702688E+04 0.1899846085E+02 + 29 0.1661986115E+03 -0.1678539031E+04 0.1900018416E+02 + 29 0.1661864041E+03 -0.1678453987E+04 0.1900014848E+02 + 29 0.1662198430E+03 -0.1678345967E+04 0.1900130826E+02 + 29 0.1662378166E+03 -0.1678334119E+04 0.1900081775E+02 + 29 0.1662395280E+03 -0.1678218802E+04 0.1900211677E+02 + 29 0.1661553601E+03 -0.1678661002E+04 0.1900094265E+02 + 29 0.1661621833E+03 -0.1678790598E+04 0.1899659008E+02 + 29 0.1661888712E+03 -0.1678497286E+04 0.1899899914E+02 + 29 0.1661528363E+03 -0.1678961431E+04 0.1899536019E+02 + 29 0.1662476793E+03 -0.1678193424E+04 0.1900238311E+02 + 29 0.1661852463E+03 -0.1678567068E+04 0.1900019992E+02 + 29 0.1662027301E+03 -0.1678310554E+04 0.1900083562E+02 + 29 0.1661957251E+03 -0.1678258726E+04 0.1900148006E+02 + 29 0.1661841286E+03 -0.1678504815E+04 0.1899889761E+02 + 29 0.1662729154E+03 -0.1678242413E+04 0.1900260762E+02 + 29 0.1662256083E+03 -0.1678388182E+04 0.1900078441E+02 + 29 0.1661270737E+03 -0.1678687764E+04 0.1900111458E+02 + 29 0.1661484751E+03 -0.1678711670E+04 0.1899767031E+02 + 29 0.1662239947E+03 -0.1678325791E+04 0.1899946857E+02 + 29 0.1661959514E+03 -0.1678354400E+04 0.1899984127E+02 + 29 0.1661991552E+03 -0.1678657097E+04 0.1899737638E+02 + 29 0.1661406277E+03 -0.1678893397E+04 0.1899758343E+02 + 29 0.1661549198E+03 -0.1678425353E+04 0.1900089451E+02 + 29 0.1661426177E+03 -0.1678946726E+04 0.1899474282E+02 + 29 0.1662378726E+03 -0.1678240337E+04 0.1900200775E+02 + 29 0.1662803009E+03 -0.1678140915E+04 0.1900223057E+02 + 29 0.1661864715E+03 -0.1678660693E+04 0.1899773384E+02 + 29 0.1661969000E+03 -0.1678154640E+04 0.1900328492E+02 + 29 0.1661307723E+03 -0.1678745526E+04 0.1899705700E+02 + 29 0.1662258098E+03 -0.1678270325E+04 0.1900082956E+02 + 29 0.1661401175E+03 -0.1678692550E+04 0.1899890676E+02 + 29 0.1661836448E+03 -0.1678515585E+04 0.1900090361E+02 + 29 0.1661842054E+03 -0.1678336164E+04 0.1900312055E+02 + 29 0.1661822258E+03 -0.1678430091E+04 0.1899913846E+02 + 29 0.1661992300E+03 -0.1678398533E+04 0.1899893869E+02 + 29 0.1662563717E+03 -0.1678439693E+04 0.1899874826E+02 + 29 0.1663194580E+03 -0.1678167549E+04 0.1900254874E+02 + 29 0.1662134513E+03 -0.1678317514E+04 0.1899969821E+02 + 29 0.1661705298E+03 -0.1678412172E+04 0.1900071340E+02 + 29 0.1661750168E+03 -0.1678546014E+04 0.1900170528E+02 + 29 0.1662270233E+03 -0.1678312115E+04 0.1900028552E+02 + 29 0.1661872472E+03 -0.1678479475E+04 0.1899858039E+02 + 29 0.1662394783E+03 -0.1678243928E+04 0.1900209238E+02 + 29 0.1661804532E+03 -0.1678529783E+04 0.1899889486E+02 + 29 0.1662311360E+03 -0.1678344981E+04 0.1900106571E+02 + 29 0.1661810301E+03 -0.1678481188E+04 0.1900036810E+02 + 29 0.1661447829E+03 -0.1678696807E+04 0.1899790001E+02 + 29 0.1662806536E+03 -0.1678007993E+04 0.1900193538E+02 + 29 0.1662000167E+03 -0.1678460182E+04 0.1899931530E+02 + 29 0.1662188133E+03 -0.1678418777E+04 0.1899809094E+02 + 29 0.1662367175E+03 -0.1678157470E+04 0.1900229409E+02 + 29 0.1661791374E+03 -0.1678332342E+04 0.1900003711E+02 + 29 0.1661084333E+03 -0.1678687275E+04 0.1899832034E+02 + 29 0.1661651774E+03 -0.1678509699E+04 0.1900002842E+02 + 29 0.1662128134E+03 -0.1678272961E+04 0.1900197945E+02 + 29 0.1662511323E+03 -0.1678135737E+04 0.1900167068E+02 + 29 0.1661440452E+03 -0.1678516865E+04 0.1899907070E+02 + 29 0.1661712751E+03 -0.1678755963E+04 0.1899849592E+02 + 29 0.1661341859E+03 -0.1678554579E+04 0.1900089525E+02 + 29 0.1662160079E+03 -0.1678433150E+04 0.1899967708E+02 + 29 0.1661568868E+03 -0.1678526269E+04 0.1899846898E+02 + 29 0.1662077907E+03 -0.1678327015E+04 0.1900242319E+02 + 29 0.1662183726E+03 -0.1678502874E+04 0.1899877566E+02 + 29 0.1661729124E+03 -0.1678529483E+04 0.1899962278E+02 + 29 0.1662173722E+03 -0.1678305594E+04 0.1899982400E+02 + 29 0.1661961677E+03 -0.1678170334E+04 0.1900336694E+02 + 29 0.1662024673E+03 -0.1678451256E+04 0.1899934044E+02 + 29 0.1661481370E+03 -0.1678807305E+04 0.1899732593E+02 + 29 0.1662358059E+03 -0.1678198877E+04 0.1900300739E+02 + 29 0.1662168417E+03 -0.1678457202E+04 0.1899871493E+02 + 29 0.1662067586E+03 -0.1678493524E+04 0.1899971698E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3200000000E+02, Etot,Ep,Ek (eV) = -0.3576768615E+06 -0.3576797074E+06 0.2845925266E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3200000000E+02 0.30579E+03 0.50000E+03 0.35258E+03 0.10000E+03 0.11283E+05 + TOTAL MOMENTUM + 0.11884E+01 -0.11225E+01 0.50198E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1163976779E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.728381E+03 -0.129980E+01 -0.238153E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.129981E+01 0.728214E+03 -0.257983E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.238159E-01 -0.257970E+00 0.728901E+03 + Pressure Internal(Hartree/bohr^3) + -0.4640436461E-02 0.8280934370E-05 0.1517265484E-06 + 0.8280934370E-05 -0.4639371226E-02 0.1643540256E-05 + 0.1517265484E-06 0.1643540256E-05 -0.4643751449E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997188183622185 0.998440454773712 0.006867138235988 1 1 1 + 29 0.162558666116290 0.174535741434157 0.991179881194520 1 1 1 + 29 0.158913500263284 0.994138988888005 0.249753428022619 1 1 1 + 29 0.006579901193544 0.162254940090407 0.259659142653136 1 1 1 + 29 0.991087706356207 0.001788552264660 0.485579686514638 1 1 1 + 29 0.161756128727528 0.160917184997422 0.496125512543004 1 1 1 + 29 0.173163187048981 0.995651080715250 0.739070094563433 1 1 1 + 29 0.004260604542410 0.167640028868546 0.737890284571514 1 1 1 + 29 0.996896108648590 0.325826300713123 0.004281006153190 1 1 1 + 29 0.156852100355351 0.491204338980787 0.013043771797677 1 1 1 + 29 0.174044108152594 0.334175025020949 0.265639652627263 1 1 1 + 29 0.004613023475908 0.507301398480072 0.255246380170059 1 1 1 + 29 0.001393385715100 0.334874266539156 0.509957186681122 1 1 1 + 29 0.162697280739774 0.496735604204101 0.511601930979883 1 1 1 + 29 0.176614239673730 0.334483389378545 0.742595910989167 1 1 1 + 29 0.992287025938285 0.491180602382433 0.752000586705980 1 1 1 + 29 0.997902003680372 0.675040671735688 0.993874894084203 1 1 1 + 29 0.162031197964859 0.827521165579863 0.995568165832757 1 1 1 + 29 0.170948393680564 0.665844615264521 0.263376935443746 1 1 1 + 29 0.995490422292154 0.830815969100076 0.257799480367448 1 1 1 + 29 0.996756212040162 0.663189010022253 0.508545949819178 1 1 1 + 29 0.176104837260153 0.834272864438152 0.497356136209506 1 1 1 + 29 0.157213646889432 0.661853199774500 0.760883917141988 1 1 1 + 29 0.997952203515407 0.839778749774027 0.737780331560297 1 1 1 + 29 0.337005636903728 0.009058156222528 0.006948084730490 1 1 1 + 29 0.506986026196629 0.160245523222361 0.983785839123806 1 1 1 + 29 0.506514881547425 0.993162122962825 0.240219518929468 1 1 1 + 29 0.325731218759583 0.169624896171648 0.260121500177717 1 1 1 + 29 0.337250428971603 0.001385441094337 0.500393625277686 1 1 1 + 29 0.508796005254673 0.171951034468510 0.494382836711659 1 1 1 + 29 0.507831735013359 0.994935449334405 0.736216592254774 1 1 1 + 29 0.336678888816444 0.158812150449582 0.753031782905577 1 1 1 + 29 0.327010398659084 0.322897410978061 0.012866746783803 1 1 1 + 29 0.501394649873854 0.495770361263724 0.008958679757004 1 1 1 + 29 0.504570044247726 0.331770952951300 0.235448401419694 1 1 1 + 29 0.331977130953502 0.501795882682708 0.257577625434224 1 1 1 + 29 0.338737377801287 0.340189982771887 0.494015553543713 1 1 1 + 29 0.493986598532280 0.491009443836024 0.509298303101590 1 1 1 + 29 0.504982840642345 0.338759748479309 0.755131308477923 1 1 1 + 29 0.338724969655533 0.497221792241074 0.763276064165815 1 1 1 + 29 0.340334177499913 0.673289965917700 0.014272234840079 1 1 1 + 29 0.504421112752340 0.832913960170736 0.013217562948526 1 1 1 + 29 0.494896906828427 0.668369928320423 0.257899097539093 1 1 1 + 29 0.335614252816685 0.837793734777553 0.262786979370537 1 1 1 + 29 0.338940421831768 0.659711072632989 0.510505134356228 1 1 1 + 29 0.495835414915474 0.838841133933896 0.494365545438306 1 1 1 + 29 0.493102236246079 0.660336836119072 0.762048503153360 1 1 1 + 29 0.341943296544003 0.834717987307823 0.754792450366778 1 1 1 + 29 0.660498667427659 0.001848119713945 0.987304525057051 1 1 1 + 29 0.833476248640860 0.163485239893551 0.007443006995392 1 1 1 + 29 0.828316738868946 0.004782361444027 0.237616767166852 1 1 1 + 29 0.657527402974236 0.166668433055964 0.245393202075620 1 1 1 + 29 0.671688681377220 0.004874352590207 0.494330470702249 1 1 1 + 29 0.830653163081871 0.167783995643337 0.501244413916392 1 1 1 + 29 0.824061939917286 0.992256518111498 0.744382032453949 1 1 1 + 29 0.669032529396208 0.175018055534387 0.759286987506849 1 1 1 + 29 0.673737198478596 0.327954593130122 0.001788576207068 1 1 1 + 29 0.842415950323377 0.498215700370028 0.008428380207465 1 1 1 + 29 0.823389418572053 0.326930705965236 0.244218546854767 1 1 1 + 29 0.660894531088002 0.504623198857525 0.240848385877823 1 1 1 + 29 0.659831200567234 0.340074981540835 0.512814571217124 1 1 1 + 29 0.837235193509884 0.498513925398342 0.492303577401638 1 1 1 + 29 0.838107005574419 0.340344726055540 0.753826085540578 1 1 1 + 29 0.664283173605385 0.506487112054994 0.738185543148783 1 1 1 + 29 0.673824137171540 0.665594981397384 0.989980135918570 1 1 1 + 29 0.834428634670737 0.836109338070838 0.010794903049401 1 1 1 + 29 0.830982304592852 0.673631715282211 0.246593020608152 1 1 1 + 29 0.660899280595914 0.839554342931079 0.258652817698513 1 1 1 + 29 0.674606224730517 0.660992602109354 0.495968324872562 1 1 1 + 29 0.839489601710795 0.824488775585561 0.498668533782886 1 1 1 + 29 0.831278400590711 0.671414425828144 0.758772542742193 1 1 1 + 29 0.667516605561605 0.838524698427141 0.759573285954924 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002811816377816 -0.001559545226289 0.006867138235988 1 1 1 + 29 0.162558666116290 0.174535741434157 -0.008820118805479 1 1 1 + 29 0.158913500263285 -0.005861011111996 0.249753428022619 1 1 1 + 29 0.006579901193544 0.162254940090407 0.259659142653136 1 1 1 + 29 -0.008912293643793 0.001788552264659 0.485579686514637 1 1 1 + 29 0.161756128727528 0.160917184997423 0.496125512543004 1 1 1 + 29 0.173163187048980 -0.004348919284750 0.739070094563435 1 1 1 + 29 0.004260604542410 0.167640028868546 0.737890284571514 1 1 1 + 29 -0.003103891351409 0.325826300713124 0.004281006153191 1 1 1 + 29 0.156852100355351 0.491204338980787 0.013043771797677 1 1 1 + 29 0.174044108152593 0.334175025020948 0.265639652627263 1 1 1 + 29 0.004613023475908 0.507301398480072 0.255246380170059 1 1 1 + 29 0.001393385715100 0.334874266539156 0.509957186681121 1 1 1 + 29 0.162697280739774 0.496735604204100 0.511601930979882 1 1 1 + 29 0.176614239673731 0.334483389378545 0.742595910989167 1 1 1 + 29 -0.007712974061715 0.491180602382432 0.752000586705981 1 1 1 + 29 -0.002097996319628 0.675040671735688 -0.006125105915796 1 1 1 + 29 0.162031197964860 0.827521165579862 -0.004431834167243 1 1 1 + 29 0.170948393680564 0.665844615264522 0.263376935443746 1 1 1 + 29 -0.004509577707846 0.830815969100076 0.257799480367448 1 1 1 + 29 -0.003243787959838 0.663189010022253 0.508545949819178 1 1 1 + 29 0.176104837260154 0.834272864438152 0.497356136209506 1 1 1 + 29 0.157213646889432 0.661853199774500 0.760883917141987 1 1 1 + 29 -0.002047796484593 0.839778749774027 0.737780331560297 1 1 1 + 29 0.337005636903727 0.009058156222529 0.006948084730490 1 1 1 + 29 0.506986026196629 0.160245523222362 -0.016214160876194 1 1 1 + 29 0.506514881547425 -0.006837877037175 0.240219518929468 1 1 1 + 29 0.325731218759583 0.169624896171649 0.260121500177717 1 1 1 + 29 0.337250428971603 0.001385441094337 0.500393625277687 1 1 1 + 29 0.508796005254673 0.171951034468510 0.494382836711659 1 1 1 + 29 0.507831735013360 -0.005064550665595 0.736216592254774 1 1 1 + 29 0.336678888816444 0.158812150449581 0.753031782905577 1 1 1 + 29 0.327010398659084 0.322897410978061 0.012866746783804 1 1 1 + 29 0.501394649873854 0.495770361263724 0.008958679757004 1 1 1 + 29 0.504570044247726 0.331770952951300 0.235448401419694 1 1 1 + 29 0.331977130953502 0.501795882682708 0.257577625434223 1 1 1 + 29 0.338737377801287 0.340189982771887 0.494015553543713 1 1 1 + 29 0.493986598532281 0.491009443836023 0.509298303101590 1 1 1 + 29 0.504982840642345 0.338759748479309 0.755131308477924 1 1 1 + 29 0.338724969655533 0.497221792241074 0.763276064165815 1 1 1 + 29 0.340334177499913 0.673289965917700 0.014272234840080 1 1 1 + 29 0.504421112752340 0.832913960170736 0.013217562948526 1 1 1 + 29 0.494896906828427 0.668369928320423 0.257899097539093 1 1 1 + 29 0.335614252816686 0.837793734777553 0.262786979370537 1 1 1 + 29 0.338940421831768 0.659711072632989 0.510505134356228 1 1 1 + 29 0.495835414915474 0.838841133933895 0.494365545438306 1 1 1 + 29 0.493102236246079 0.660336836119072 0.762048503153359 1 1 1 + 29 0.341943296544004 0.834717987307823 0.754792450366778 1 1 1 + 29 0.660498667427660 0.001848119713944 -0.012695474942949 1 1 1 + 29 0.833476248640860 0.163485239893551 0.007443006995392 1 1 1 + 29 0.828316738868945 0.004782361444026 0.237616767166851 1 1 1 + 29 0.657527402974236 0.166668433055964 0.245393202075620 1 1 1 + 29 0.671688681377220 0.004874352590207 0.494330470702250 1 1 1 + 29 0.830653163081872 0.167783995643337 0.501244413916393 1 1 1 + 29 0.824061939917287 -0.007743481888501 0.744382032453949 1 1 1 + 29 0.669032529396208 0.175018055534386 0.759286987506849 1 1 1 + 29 0.673737198478597 0.327954593130122 0.001788576207068 1 1 1 + 29 0.842415950323378 0.498215700370029 0.008428380207465 1 1 1 + 29 0.823389418572053 0.326930705965236 0.244218546854767 1 1 1 + 29 0.660894531088001 0.504623198857525 0.240848385877823 1 1 1 + 29 0.659831200567234 0.340074981540835 0.512814571217124 1 1 1 + 29 0.837235193509883 0.498513925398342 0.492303577401637 1 1 1 + 29 0.838107005574419 0.340344726055540 0.753826085540578 1 1 1 + 29 0.664283173605386 0.506487112054995 0.738185543148783 1 1 1 + 29 0.673824137171540 0.665594981397384 -0.010019864081430 1 1 1 + 29 0.834428634670736 0.836109338070837 0.010794903049401 1 1 1 + 29 0.830982304592853 0.673631715282211 0.246593020608152 1 1 1 + 29 0.660899280595913 0.839554342931079 0.258652817698513 1 1 1 + 29 0.674606224730517 0.660992602109353 0.495968324872563 1 1 1 + 29 0.839489601710795 0.824488775585562 0.498668533782886 1 1 1 + 29 0.831278400590711 0.671414425828144 0.758772542742193 1 1 1 + 29 0.667516605561605 0.838524698427140 0.759573285954923 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.336998888351670 -0.138538182967702 0.706331337495025 + 29 -0.020539771921506 0.900305119519305 -0.363515773657274 + 29 -0.793299010079918 -0.131327959580836 0.231957825501627 + 29 0.620779517791972 -0.768784748660029 0.641656093946670 + 29 -0.162870467567139 0.357115548876696 -0.818102348950123 + 29 -0.614572871193098 -0.209239966901611 -0.494073556967962 + 29 0.515447817966453 -0.184808303437561 -0.675223420490813 + 29 0.457273645343037 0.426249392192679 -0.615846620571429 + 29 -0.173253746175668 -0.188880543003396 -0.189747064161657 + 29 -0.596968287210909 -0.443065508542962 0.558553717573992 + 29 1.030878084787163 -0.004830312565886 0.305392191363188 + 29 0.349273224716468 0.456134539934281 -0.001475983087815 + 29 0.155144461597291 0.265438026879601 0.858183082907093 + 29 -0.410499433363138 -0.542594673748378 0.117170908847607 + 29 0.348478165741256 0.274461615817254 -0.353518625455145 + 29 -0.744892332451251 -0.832183265865892 -0.285265834634350 + 29 0.066723264768835 0.597214315849664 -0.467262817760463 + 29 -0.465815961004560 -0.598302642210661 -0.278425084117195 + 29 0.184473243972298 -0.206811840284649 0.376709018282261 + 29 -0.585494231138681 0.085333462591374 0.258653661704648 + 29 -0.388035555019326 -0.109434308332184 0.078843098601211 + 29 0.614542490604593 0.348355597010939 -0.496455617696151 + 29 -0.761629484326484 0.049368477699949 0.398434322537271 + 29 -0.319406764633536 0.082824183855092 -0.452085070947714 + 29 0.425794721131439 0.703841258573812 0.057252029082392 + 29 0.711495729936972 -0.621364584073629 -0.582825604505610 + 29 0.639095654023002 -1.114842507977820 -0.629344110822111 + 29 -0.667624813095259 0.607252197871983 0.169659050671624 + 29 -0.021185531984535 -0.341650609957838 0.237096354654729 + 29 0.741892482424809 0.299341184761323 -0.398042796865009 + 29 0.418354579764839 -0.553816471520264 -0.329444075681421 + 29 -0.024155962641604 -0.663497306604006 0.485409635879979 + 29 -0.658231877302418 -0.684388519183965 0.615579324583843 + 29 0.161797951606003 -0.350647712814243 0.316957826625216 + 29 0.400392931107686 0.040976166272011 -0.569588065521259 + 29 -0.109279987561451 0.099092607567992 0.508240680021979 + 29 0.072396371577800 0.837588116461907 -0.594108240137349 + 29 -0.573780730381121 -0.957708831444970 0.694486359726252 + 29 0.574088232821305 0.629629257968081 -0.420586150158473 + 29 0.787582311682756 -0.077804655773996 -0.246525808074880 + 29 0.778883824682911 0.432893044721561 0.362654777181316 + 29 0.279534462026875 0.184735300194015 0.780356265849398 + 29 -0.642147553837891 0.240398712028451 -0.088993509265347 + 29 0.320148238691359 0.173447125983970 0.828778737045174 + 29 0.559485577782326 -0.422680588955809 -0.101449205609967 + 29 -0.643480510001144 0.669087651664522 -0.574501321415833 + 29 -0.758370916553444 -0.577266500589342 0.277100400994417 + 29 0.443793190215051 0.133411640062666 -0.148598210084997 + 29 -0.718734949710719 0.154460932915246 -0.603913547766206 + 29 -0.212735903625711 0.048958562846427 0.699316812999642 + 29 0.026395273732977 0.246375620046052 -0.674053878856564 + 29 -0.657038977538047 0.167622444750338 -0.055565200062575 + 29 0.229643772157738 0.279804877242616 -0.163280038320055 + 29 0.062463555293873 -0.360974018041154 0.019807264597010 + 29 -0.830819481148447 -0.766610902244887 -0.213676451115005 + 29 -0.325663589769599 0.487092092351152 0.866096163141024 + 29 0.379564521055349 -0.832175004554174 0.345390671563494 + 29 0.574159092913406 -0.259035952871856 -0.019079908353260 + 29 -0.651543770094222 -0.410335119531527 -0.801283192641306 + 29 -0.551695734490858 0.285516796728803 -0.495075063352156 + 29 -0.892948520539551 0.294973910824251 0.839463936660462 + 29 0.422535205831720 0.084545350256245 0.068822961439317 + 29 0.754403108019163 0.742695829377806 0.133533191218557 + 29 -0.457029016406621 0.282849088215246 -0.828554285217558 + 29 0.640206309920923 -0.032089514067050 -0.600302759766414 + 29 0.340680892696226 -0.133113212290024 0.518510239158062 + 29 -0.072441095565684 0.722847931962900 0.029922230011147 + 29 -0.881993633453759 0.728923988538833 0.228187400737637 + 29 0.770536586459723 -0.522705010576630 -0.118946890541891 + 29 0.928650306900873 -0.693915488432809 -0.059538535918945 + 29 -0.340656780125914 0.352432916094226 0.388230119405302 + 29 0.258363275164454 0.960390774711002 0.768150298787405 + Velocity (bohr/fs) + 29 -0.000581301153045 -0.000470390149684 -0.000627689182068 + 29 -0.004901502866859 0.002254483604084 -0.003768570845382 + 29 -0.002476721823053 -0.005573577429938 -0.002353948899877 + 29 0.002956406791548 0.001295586081476 0.002468504154061 + 29 -0.008516766908579 -0.001093318990194 -0.004239393671138 + 29 -0.000619274986594 -0.004386791306712 0.000665424446878 + 29 0.002862858446420 -0.003452803302612 -0.003157724742952 + 29 0.001365159015344 -0.002362253308028 -0.004268921194003 + 29 -0.001484870741658 -0.007149242353451 0.004769924417285 + 29 -0.006365305091384 -0.006154488495463 0.005454609916303 + 29 0.000227661377298 0.000910075766779 0.009247783948083 + 29 0.002211747122533 0.004326263668651 0.003629196154602 + 29 0.000286256687754 -0.000234034043593 0.000419507699918 + 29 -0.001672413518200 0.000417786426932 0.007853538645902 + 29 0.008692947372622 -0.000235465472942 -0.002996935642543 + 29 -0.003230109049586 -0.003540582182282 0.003579673634172 + 29 -0.002631911435344 0.004677524660702 -0.001144498401581 + 29 -0.001525715861264 -0.001918569234852 -0.001021188195871 + 29 0.003317825087282 0.000725165385741 0.006915694671892 + 29 -0.000763555561353 -0.003509191162835 0.004082947572122 + 29 -0.000473298785519 -0.003077185320207 0.005559129959587 + 29 0.005585103700525 -0.001696531975072 0.001306290905323 + 29 -0.004651034373947 -0.005708574436202 0.004784361513691 + 29 -0.000091978719643 0.007075590264807 -0.006107914720641 + 29 0.000998951055578 0.004714830600554 0.004792377853907 + 29 0.002256674633942 -0.002593743956946 -0.007568771160609 + 29 0.002385806010188 0.000854526061340 -0.002748122771072 + 29 -0.003135200370704 -0.001545760686255 0.006347566854507 + 29 0.004586047142467 0.004661788727300 -0.001729373573110 + 29 0.004065644827772 0.003375814783821 -0.001584236715016 + 29 0.005463275206965 -0.002014442515429 -0.007827597723550 + 29 0.004161204658189 -0.003637992649079 -0.001684121386613 + 29 -0.001732978868623 -0.006340280447744 0.004669954589653 + 29 0.000463850557253 -0.002699155282101 0.004332816573069 + 29 0.002066773765095 -0.001893691628684 -0.006941371411684 + 29 -0.000505655130320 0.001441841476190 0.001852370595225 + 29 0.005393433665491 0.001253835733314 -0.000062731174121 + 29 -0.002463803070405 -0.003026008554150 0.001154462350751 + 29 0.000926438648976 0.001134704807708 0.007298335228809 + 29 -0.000084893204318 -0.002531703613640 0.011676988621826 + 29 0.001895405878005 0.004070807363844 0.007733524392394 + 29 0.002636538351109 -0.001793690899662 0.003812098866240 + 29 -0.000658822221239 -0.000092370600730 0.006316131400257 + 29 -0.000390926051439 0.003839057655387 0.003278894435298 + 29 0.002084199266769 -0.004843338331219 0.008320773329347 + 29 0.000411993412251 0.001111537507259 0.000443363331702 + 29 -0.001874025786166 -0.002288951175008 0.006379399881805 + 29 0.006266641954558 0.000117424539245 0.004722986015205 + 29 -0.001510208053705 0.001027520137283 -0.004914056479021 + 29 0.001953543091710 -0.004173944147938 0.000339949958033 + 29 -0.006322274458010 0.003264003879209 -0.004357034101067 + 29 -0.005634078161338 -0.001322377575613 -0.002396487418486 + 29 0.004217037046359 0.003320248990805 -0.003001651593942 + 29 -0.003794849650783 0.003905640576501 0.000870727943528 + 29 -0.004056734310098 -0.002910768991675 -0.002464636668058 + 29 0.005118785370126 0.005833501913343 0.000782037044647 + 29 0.005023052582072 0.000148043140493 -0.001588924484728 + 29 0.005723316683600 0.000195443178603 0.005916462699732 + 29 -0.005911623834785 -0.003958598961245 0.001912129856583 + 29 -0.002666571026192 0.003163703040761 -0.003221409828680 + 29 -0.000767391593125 0.005255920950253 0.003303717977630 + 29 0.001263087077215 -0.002206598400412 -0.006426402352894 + 29 -0.000462793599906 0.002311170218610 0.001920474518332 + 29 0.000920167794887 0.005089030302158 -0.002461899565449 + 29 0.003275646874518 -0.000839666890482 -0.003059711374111 + 29 -0.001203614755486 0.004019453827674 0.004530378162018 + 29 -0.002165503105470 0.002612151061539 -0.002916521187231 + 29 0.000145537426976 0.001645457269583 0.004740123980394 + 29 0.002635752912993 -0.002298820705219 -0.001935584768951 + 29 0.000189384196737 -0.004403265518373 -0.000804710704074 + 29 -0.000072973141131 0.002483860424934 0.003928329599764 + 29 -0.001099355554092 -0.001117510326555 0.001334003788683 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459077E+06 + 29 0.1661408683E+03 -0.1678708115E+04 0.1899839606E+02 + 29 0.1662003108E+03 -0.1678541451E+04 0.1900014897E+02 + 29 0.1661863495E+03 -0.1678459817E+04 0.1900015075E+02 + 29 0.1662202799E+03 -0.1678348346E+04 0.1900133168E+02 + 29 0.1662382931E+03 -0.1678335904E+04 0.1900078335E+02 + 29 0.1662419377E+03 -0.1678215735E+04 0.1900221944E+02 + 29 0.1661558430E+03 -0.1678659537E+04 0.1900096631E+02 + 29 0.1661634359E+03 -0.1678808363E+04 0.1899651810E+02 + 29 0.1661909920E+03 -0.1678516484E+04 0.1899911690E+02 + 29 0.1661538571E+03 -0.1678955958E+04 0.1899516146E+02 + 29 0.1662481240E+03 -0.1678180790E+04 0.1900231660E+02 + 29 0.1661882752E+03 -0.1678578233E+04 0.1900030769E+02 + 29 0.1662027349E+03 -0.1678316021E+04 0.1900087481E+02 + 29 0.1661977424E+03 -0.1678257261E+04 0.1900155440E+02 + 29 0.1661859004E+03 -0.1678514052E+04 0.1899887267E+02 + 29 0.1662742944E+03 -0.1678232606E+04 0.1900257760E+02 + 29 0.1662281447E+03 -0.1678401879E+04 0.1900088611E+02 + 29 0.1661270713E+03 -0.1678686191E+04 0.1900114099E+02 + 29 0.1661492486E+03 -0.1678714115E+04 0.1899761095E+02 + 29 0.1662251796E+03 -0.1678332595E+04 0.1899943132E+02 + 29 0.1661974830E+03 -0.1678372898E+04 0.1899994119E+02 + 29 0.1662010768E+03 -0.1678661602E+04 0.1899730459E+02 + 29 0.1661422419E+03 -0.1678900116E+04 0.1899756831E+02 + 29 0.1661554441E+03 -0.1678440908E+04 0.1900096284E+02 + 29 0.1661437454E+03 -0.1678964085E+04 0.1899463562E+02 + 29 0.1662405818E+03 -0.1678234125E+04 0.1900208200E+02 + 29 0.1662816919E+03 -0.1678118750E+04 0.1900205841E+02 + 29 0.1661888250E+03 -0.1678660397E+04 0.1899770394E+02 + 29 0.1661990630E+03 -0.1678182222E+04 0.1900362333E+02 + 29 0.1661314601E+03 -0.1678749787E+04 0.1899697841E+02 + 29 0.1662281696E+03 -0.1678260592E+04 0.1900080307E+02 + 29 0.1661401846E+03 -0.1678689665E+04 0.1899891437E+02 + 29 0.1661835271E+03 -0.1678508894E+04 0.1900086869E+02 + 29 0.1661876502E+03 -0.1678335796E+04 0.1900330260E+02 + 29 0.1661837294E+03 -0.1678424293E+04 0.1899902775E+02 + 29 0.1661998100E+03 -0.1678406593E+04 0.1899893625E+02 + 29 0.1662597902E+03 -0.1678444627E+04 0.1899872629E+02 + 29 0.1663213307E+03 -0.1678150827E+04 0.1900243235E+02 + 29 0.1662135579E+03 -0.1678326991E+04 0.1899966794E+02 + 29 0.1661709865E+03 -0.1678405823E+04 0.1900067027E+02 + 29 0.1661762981E+03 -0.1678538582E+04 0.1900171855E+02 + 29 0.1662276514E+03 -0.1678311909E+04 0.1900022811E+02 + 29 0.1661881096E+03 -0.1678486511E+04 0.1899858192E+02 + 29 0.1662415311E+03 -0.1678240002E+04 0.1900210092E+02 + 29 0.1661811883E+03 -0.1678531086E+04 0.1899884149E+02 + 29 0.1662327320E+03 -0.1678343944E+04 0.1900104321E+02 + 29 0.1661825186E+03 -0.1678475071E+04 0.1900036544E+02 + 29 0.1661446668E+03 -0.1678710201E+04 0.1899783653E+02 + 29 0.1662827971E+03 -0.1677999357E+04 0.1900196688E+02 + 29 0.1662023065E+03 -0.1678471004E+04 0.1899937632E+02 + 29 0.1662218188E+03 -0.1678420880E+04 0.1899810848E+02 + 29 0.1662396666E+03 -0.1678155191E+04 0.1900237920E+02 + 29 0.1661820023E+03 -0.1678337883E+04 0.1900009853E+02 + 29 0.1661088699E+03 -0.1678700116E+04 0.1899841841E+02 + 29 0.1661664112E+03 -0.1678503951E+04 0.1899997379E+02 + 29 0.1662146920E+03 -0.1678262772E+04 0.1900200566E+02 + 29 0.1662532507E+03 -0.1678130585E+04 0.1900166241E+02 + 29 0.1661439743E+03 -0.1678521928E+04 0.1899907946E+02 + 29 0.1661724509E+03 -0.1678757157E+04 0.1899843702E+02 + 29 0.1661353435E+03 -0.1678557149E+04 0.1900096729E+02 + 29 0.1662165913E+03 -0.1678406114E+04 0.1899950236E+02 + 29 0.1661568955E+03 -0.1678528208E+04 0.1899840716E+02 + 29 0.1662088881E+03 -0.1678334435E+04 0.1900257908E+02 + 29 0.1662197476E+03 -0.1678497372E+04 0.1899867608E+02 + 29 0.1661753133E+03 -0.1678528174E+04 0.1899964620E+02 + 29 0.1662192051E+03 -0.1678325443E+04 0.1899990383E+02 + 29 0.1661978841E+03 -0.1678160118E+04 0.1900345565E+02 + 29 0.1662033910E+03 -0.1678436689E+04 0.1899925254E+02 + 29 0.1661496579E+03 -0.1678804536E+04 0.1899729445E+02 + 29 0.1662380811E+03 -0.1678192171E+04 0.1900309930E+02 + 29 0.1662187135E+03 -0.1678460609E+04 0.1899868234E+02 + 29 0.1662084007E+03 -0.1678492544E+04 0.1899969058E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3300000000E+02, Etot,Ep,Ek (eV) = -0.3576761271E+06 -0.3576796003E+06 0.3473233061E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3300000000E+02 0.37320E+03 0.50000E+03 0.35321E+03 0.10000E+03 0.11656E+05 + TOTAL MOMENTUM + 0.13357E+01 -0.12614E+01 0.56410E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1195264315E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.728078E+03 -0.135729E+01 -0.609991E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.135730E+01 0.727910E+03 -0.249494E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.610427E-02 -0.249493E+00 0.728630E+03 + Pressure Internal(Hartree/bohr^3) + -0.4638507139E-02 0.8647170396E-05 0.3887576990E-07 + 0.8647170396E-05 -0.4637438575E-02 0.1589498447E-05 + 0.3887576990E-07 0.1589498447E-05 -0.4642025767E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997160575405116 0.998417176601020 0.006811202884946 1 1 1 + 29 0.162306161297644 0.174645657507891 0.990892314721503 1 1 1 + 29 0.158791381128800 0.993852616136626 0.249568994866668 1 1 1 + 29 0.006727951318860 0.162327093556481 0.259843275538168 1 1 1 + 29 0.990649847093613 0.001729701475663 0.485260482216827 1 1 1 + 29 0.161728502873288 0.160692529691137 0.496182140562820 1 1 1 + 29 0.173307151290570 0.995474397162628 0.738833024643616 1 1 1 + 29 0.004327776277708 0.167515287642336 0.737566677187577 1 1 1 + 29 0.996820781590794 0.325459112374215 0.004651794320930 1 1 1 + 29 0.156528171900819 0.490890201589543 0.013459654366908 1 1 1 + 29 0.174048639051352 0.334221968703360 0.266351468074375 1 1 1 + 29 0.004724587384792 0.507521208549518 0.255526996446541 1 1 1 + 29 0.001407056666837 0.334860348316566 0.509980626356533 1 1 1 + 29 0.162613944681838 0.496760930768530 0.512207919676445 1 1 1 + 29 0.177059883118893 0.334469334314673 0.742367900720358 1 1 1 + 29 0.992125735126674 0.491003918210256 0.752280348765819 1 1 1 + 29 0.997765875325141 0.675277601694941 0.993791302143150 1 1 1 + 29 0.161955810009156 0.827426453801964 0.995492128505145 1 1 1 + 29 0.171118122111829 0.665883439202786 0.263907691742714 1 1 1 + 29 0.995455156278522 0.830634491241049 0.258112452887768 1 1 1 + 29 0.996734527465282 0.663031161003922 0.508974942059925 1 1 1 + 29 0.176388427361118 0.834182982203875 0.497462339467148 1 1 1 + 29 0.156979231331056 0.661558605858935 0.761249656106903 1 1 1 + 29 0.997949694525627 0.840142882847351 0.737312820991807 1 1 1 + 29 0.337054152400000 0.009296263994927 0.007318019846469 1 1 1 + 29 0.507097374634458 0.160116170670111 0.983206749064541 1 1 1 + 29 0.506633392014461 0.993213960256833 0.240013637541916 1 1 1 + 29 0.325574280066757 0.169540976248552 0.260610500529282 1 1 1 + 29 0.337486965182398 0.001628120867378 0.500257428935599 1 1 1 + 29 0.509000384787541 0.172122949269514 0.494264519672050 1 1 1 + 29 0.508110416444434 0.994835484884878 0.735614834341887 1 1 1 + 29 0.336893547245531 0.158629266445327 0.752896482481178 1 1 1 + 29 0.326925671945467 0.322575383325977 0.013221363916814 1 1 1 + 29 0.501417428420113 0.495633683467766 0.009290360396604 1 1 1 + 29 0.504673778261525 0.331673056118924 0.234917681656312 1 1 1 + 29 0.331951830584094 0.501869510042356 0.257715518828888 1 1 1 + 29 0.339014876850507 0.340248758647333 0.494016930890007 1 1 1 + 29 0.493863611270477 0.490860160593055 0.509380283625066 1 1 1 + 29 0.505026582184394 0.338813836988301 0.755700007054327 1 1 1 + 29 0.338715090089630 0.497091839087937 0.764181485257988 1 1 1 + 29 0.340426433393359 0.673496770886605 0.014866371105238 1 1 1 + 29 0.504555059903298 0.832820213274265 0.013504125492109 1 1 1 + 29 0.494867435204710 0.668363487129566 0.258388378628367 1 1 1 + 29 0.335591865260259 0.837990407234935 0.263031808242340 1 1 1 + 29 0.339043942282035 0.659464376128060 0.511149540149355 1 1 1 + 29 0.495861147883299 0.838893752541596 0.494405847282718 1 1 1 + 29 0.493010939043995 0.660222885971133 0.762538838535282 1 1 1 + 29 0.342263209809036 0.834723107665187 0.755159178037833 1 1 1 + 29 0.660425846257553 0.001900003925504 0.986930912264005 1 1 1 + 29 0.833578430803494 0.163269751482302 0.007461960726305 1 1 1 + 29 0.827990672277211 0.004948883074112 0.237286957243847 1 1 1 + 29 0.657241585452398 0.166599099629222 0.245208493821356 1 1 1 + 29 0.671904444101970 0.005043539770547 0.494100101685217 1 1 1 + 29 0.830457120751670 0.167987834734814 0.501311528903587 1 1 1 + 29 0.823858641112470 0.992111839480972 0.744193712418376 1 1 1 + 29 0.669298653377798 0.175315339982701 0.759338374141326 1 1 1 + 29 0.673993459670133 0.327968039384666 0.001662103889566 1 1 1 + 29 0.842706946828520 0.498227584684808 0.008886027014983 1 1 1 + 29 0.823089256535189 0.326729527149291 0.244374787406199 1 1 1 + 29 0.660760937802713 0.504784276948751 0.240604503624710 1 1 1 + 29 0.659797885360027 0.340343837082259 0.513061207381533 1 1 1 + 29 0.837297346696279 0.498399595293880 0.491805981856934 1 1 1 + 29 0.838077878963759 0.340458665441796 0.753973172333497 1 1 1 + 29 0.664333797512048 0.506747449934753 0.738003880022154 1 1 1 + 29 0.673988506794991 0.665551924947160 0.989749858824445 1 1 1 + 29 0.834364213525532 0.836317451351137 0.011139745964569 1 1 1 + 29 0.830871189792583 0.673761307449832 0.246367208483417 1 1 1 + 29 0.660912945833032 0.839634064330256 0.259016920887814 1 1 1 + 29 0.674736700202234 0.660877761952124 0.495819916894281 1 1 1 + 29 0.839492873991728 0.824266658097287 0.498606939563241 1 1 1 + 29 0.831277019743159 0.671539993758376 0.759072202320558 1 1 1 + 29 0.667458133712598 0.838460384919373 0.759668376033490 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002839424594885 -0.001582823398981 0.006811202884945 1 1 1 + 29 0.162306161297644 0.174645657507891 -0.009107685278496 1 1 1 + 29 0.158791381128800 -0.006147383863374 0.249568994866668 1 1 1 + 29 0.006727951318860 0.162327093556481 0.259843275538168 1 1 1 + 29 -0.009350152906386 0.001729701475662 0.485260482216827 1 1 1 + 29 0.161728502873288 0.160692529691137 0.496182140562820 1 1 1 + 29 0.173307151290570 -0.004525602837373 0.738833024643617 1 1 1 + 29 0.004327776277708 0.167515287642336 0.737566677187577 1 1 1 + 29 -0.003179218409205 0.325459112374215 0.004651794320930 1 1 1 + 29 0.156528171900819 0.490890201589543 0.013459654366908 1 1 1 + 29 0.174048639051352 0.334221968703360 0.266351468074376 1 1 1 + 29 0.004724587384793 0.507521208549518 0.255526996446541 1 1 1 + 29 0.001407056666837 0.334860348316565 0.509980626356532 1 1 1 + 29 0.162613944681838 0.496760930768529 0.512207919676445 1 1 1 + 29 0.177059883118893 0.334469334314672 0.742367900720358 1 1 1 + 29 -0.007874264873325 0.491003918210255 0.752280348765820 1 1 1 + 29 -0.002234124674859 0.675277601694940 -0.006208697856849 1 1 1 + 29 0.161955810009156 0.827426453801964 -0.004507871494855 1 1 1 + 29 0.171118122111829 0.665883439202787 0.263907691742714 1 1 1 + 29 -0.004544843721477 0.830634491241049 0.258112452887768 1 1 1 + 29 -0.003265472534719 0.663031161003922 0.508974942059925 1 1 1 + 29 0.176388427361119 0.834182982203876 0.497462339467148 1 1 1 + 29 0.156979231331056 0.661558605858935 0.761249656106903 1 1 1 + 29 -0.002050305474373 0.840142882847350 0.737312820991807 1 1 1 + 29 0.337054152400000 0.009296263994928 0.007318019846469 1 1 1 + 29 0.507097374634458 0.160116170670111 -0.016793250935459 1 1 1 + 29 0.506633392014460 -0.006786039743167 0.240013637541916 1 1 1 + 29 0.325574280066757 0.169540976248553 0.260610500529282 1 1 1 + 29 0.337486965182397 0.001628120867378 0.500257428935600 1 1 1 + 29 0.509000384787541 0.172122949269514 0.494264519672050 1 1 1 + 29 0.508110416444434 -0.005164515115122 0.735614834341888 1 1 1 + 29 0.336893547245531 0.158629266445327 0.752896482481179 1 1 1 + 29 0.326925671945466 0.322575383325977 0.013221363916814 1 1 1 + 29 0.501417428420113 0.495633683467766 0.009290360396604 1 1 1 + 29 0.504673778261525 0.331673056118924 0.234917681656312 1 1 1 + 29 0.331951830584094 0.501869510042356 0.257715518828887 1 1 1 + 29 0.339014876850507 0.340248758647333 0.494016930890007 1 1 1 + 29 0.493863611270477 0.490860160593054 0.509380283625066 1 1 1 + 29 0.505026582184395 0.338813836988301 0.755700007054327 1 1 1 + 29 0.338715090089630 0.497091839087937 0.764181485257988 1 1 1 + 29 0.340426433393359 0.673496770886605 0.014866371105238 1 1 1 + 29 0.504555059903298 0.832820213274264 0.013504125492109 1 1 1 + 29 0.494867435204710 0.668363487129566 0.258388378628367 1 1 1 + 29 0.335591865260260 0.837990407234936 0.263031808242339 1 1 1 + 29 0.339043942282035 0.659464376128060 0.511149540149355 1 1 1 + 29 0.495861147883299 0.838893752541596 0.494405847282718 1 1 1 + 29 0.493010939043995 0.660222885971133 0.762538838535281 1 1 1 + 29 0.342263209809036 0.834723107665187 0.755159178037833 1 1 1 + 29 0.660425846257553 0.001900003925503 -0.013069087735995 1 1 1 + 29 0.833578430803494 0.163269751482302 0.007461960726305 1 1 1 + 29 0.827990672277210 0.004948883074112 0.237286957243847 1 1 1 + 29 0.657241585452398 0.166599099629221 0.245208493821356 1 1 1 + 29 0.671904444101970 0.005043539770548 0.494100101685218 1 1 1 + 29 0.830457120751671 0.167987834734814 0.501311528903587 1 1 1 + 29 0.823858641112471 -0.007888160519027 0.744193712418376 1 1 1 + 29 0.669298653377797 0.175315339982701 0.759338374141326 1 1 1 + 29 0.673993459670133 0.327968039384666 0.001662103889566 1 1 1 + 29 0.842706946828520 0.498227584684808 0.008886027014983 1 1 1 + 29 0.823089256535189 0.326729527149292 0.244374787406199 1 1 1 + 29 0.660760937802713 0.504784276948751 0.240604503624709 1 1 1 + 29 0.659797885360027 0.340343837082259 0.513061207381532 1 1 1 + 29 0.837297346696278 0.498399595293879 0.491805981856934 1 1 1 + 29 0.838077878963759 0.340458665441795 0.753973172333497 1 1 1 + 29 0.664333797512049 0.506747449934754 0.738003880022154 1 1 1 + 29 0.673988506794991 0.665551924947160 -0.010250141175555 1 1 1 + 29 0.834364213525532 0.836317451351137 0.011139745964569 1 1 1 + 29 0.830871189792584 0.673761307449832 0.246367208483417 1 1 1 + 29 0.660912945833031 0.839634064330257 0.259016920887814 1 1 1 + 29 0.674736700202234 0.660877761952124 0.495819916894282 1 1 1 + 29 0.839492873991728 0.824266658097288 0.498606939563241 1 1 1 + 29 0.831277019743159 0.671539993758376 0.759072202320557 1 1 1 + 29 0.667458133712598 0.838460384919372 0.759668376033490 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.338227601420284 -0.136295737688470 0.700298482761591 + 29 -0.043820893928873 0.916717059267114 -0.371145820050388 + 29 -0.794236806818166 -0.146940798926705 0.216413539601211 + 29 0.634211062482107 -0.754724380880668 0.642584595745834 + 29 -0.176129292889904 0.342470676079896 -0.814917748366251 + 29 -0.612749313098347 -0.207513028677859 -0.501165349294948 + 29 0.508807051404461 -0.192348822919241 -0.686281959093297 + 29 0.466173858318849 0.421784425973973 -0.623901662061528 + 29 -0.162935527998541 -0.211468235403384 -0.176421654280100 + 29 -0.613731075865780 -0.450863847374422 0.568310804254616 + 29 1.026301707594001 -0.003549098362739 0.318447639009041 + 29 0.348664985423937 0.459581428205042 -0.000377928289630 + 29 0.156385417388878 0.266183917468764 0.849991200241118 + 29 -0.424353440289996 -0.543351275234012 0.136792558571868 + 29 0.375129182016022 0.287608642212649 -0.361519810884715 + 29 -0.751435563303283 -0.833402106864313 -0.281652436271481 + 29 0.064710308106855 0.603767375019163 -0.474601339877232 + 29 -0.468588435784334 -0.601843053145450 -0.277346411776291 + 29 0.190489663763485 -0.202135746506619 0.387136795628688 + 29 -0.592975418819043 0.077542448985196 0.272481610798398 + 29 -0.384956479024261 -0.118194191718196 0.088213466469562 + 29 0.619445767816050 0.343411053254230 -0.506826893243262 + 29 -0.768972952161857 0.038702672234772 0.393774491395708 + 29 -0.323997156578936 0.108474426392761 -0.472845204512763 + 29 0.433030083344087 0.711753323458044 0.066842374390100 + 29 0.709878730901542 -0.625931482304701 -0.595775566696979 + 29 0.641625750378004 -1.108174019881251 -0.639911067868762 + 29 -0.671282976201883 0.598265085028876 0.186430066908563 + 29 -0.009224001470836 -0.316540694187286 0.227861306988760 + 29 0.747140079539902 0.299647440118480 -0.411311528352301 + 29 0.423615825128919 -0.567434618097933 -0.344740910255395 + 29 -0.011532550539178 -0.670024191867499 0.477470607342763 + 29 -0.652316348785840 -0.688249631166601 0.616161735226831 + 29 0.168319571495361 -0.370294779432095 0.327510396848838 + 29 0.404052984605428 0.041644646073294 -0.591986030469197 + 29 -0.104944187492598 0.109340678055840 0.512104193734733 + 29 0.080364007450462 0.840709147273275 -0.597622093150233 + 29 -0.581731723636632 -0.966490756282302 0.682307931636897 + 29 0.571270530023366 0.625430439699398 -0.398180345558701 + 29 0.786357119638921 -0.085222888786191 -0.231532328080204 + 29 0.785049471437505 0.443093173554318 0.374593345133195 + 29 0.278771431435485 0.180841489163707 0.782906420736837 + 29 -0.641597453911681 0.237679568392516 -0.081384068181042 + 29 0.306858469268457 0.183202054741617 0.837613562953432 + 29 0.567492024143112 -0.437343162695553 -0.093457355601959 + 29 -0.640771444097628 0.676405418099548 -0.569382028441101 + 29 -0.762869568693978 -0.574337731701497 0.278742129545464 + 29 0.457481610146346 0.123066355183351 -0.138497253797727 + 29 -0.720766631413685 0.159626021171024 -0.614533096328371 + 29 -0.206843343915002 0.034843583578625 0.707157966377451 + 29 -0.000717943766569 0.248295808399799 -0.689806579252979 + 29 -0.677751440598000 0.159896265714402 -0.045207622402644 + 29 0.244409965021975 0.289101593751876 -0.169565822091403 + 29 0.047354221741345 -0.355413119186397 0.024048465802350 + 29 -0.838870138756614 -0.776115583454808 -0.216999934058791 + 29 -0.310849138641585 0.506333250387619 0.877804008509419 + 29 0.387757461952175 -0.838706466174822 0.334649164010471 + 29 0.582944260861039 -0.253703420625579 -0.015966580511332 + 29 -0.662203781556894 -0.416895120017674 -0.792996003544455 + 29 -0.567292942270560 0.297175971272726 -0.506501613103766 + 29 -0.887697086021601 0.304098207874857 0.846724350350097 + 29 0.428498947152668 0.080378413901291 0.050229347842138 + 29 0.746697516593847 0.747612619868332 0.139801515686315 + 29 -0.456068159086460 0.297836763897850 -0.836013392484886 + 29 0.650392888974222 -0.034406496369270 -0.612872512567631 + 29 0.344767427471727 -0.125742765239284 0.537806199356964 + 29 -0.079691250938152 0.735975856121774 0.020561592335147 + 29 -0.877521191540664 0.737212019932740 0.239026468805361 + 29 0.771763038206280 -0.527627642306056 -0.123779572921669 + 29 0.937627818789168 -0.699373618841035 -0.066676222430382 + 29 -0.349944980003216 0.354712284724984 0.402961915089826 + 29 0.256094541030892 0.969160413240423 0.775625761207527 + Velocity (bohr/fs) + 29 -0.000550287847286 -0.000486660715362 -0.000919536181168 + 29 -0.005497478065987 0.002256331108985 -0.004122420106988 + 29 -0.002540993299431 -0.006220030245801 -0.002713174607353 + 29 0.003130619072356 0.001687782907045 0.002577960661912 + 29 -0.009517718892856 -0.001335010134671 -0.004514586068355 + 29 -0.000508854675666 -0.004865473458622 0.000899268380927 + 29 0.003060656790991 -0.003822085009575 -0.003340592712621 + 29 0.001393211825795 -0.002783385561568 -0.004607669632831 + 29 -0.001617175270115 -0.007971836054639 0.005415219900102 + 29 -0.006967571661844 -0.006778953409998 0.005957093694632 + 29 -0.000057570073583 0.001023828914966 0.010295693278915 + 29 0.002378781797294 0.004721458625941 0.004078012732327 + 29 0.000274180246195 -0.000343939891912 0.000211150308462 + 29 -0.001751935602227 0.000634841971138 0.008785475413887 + 29 0.009657086682063 -0.000350186394901 -0.003258407299208 + 29 -0.003401385646787 -0.003724447479735 0.004108445413427 + 29 -0.002977211840556 0.005072677884868 -0.001142474264767 + 29 -0.001571942919764 -0.001972869120426 -0.001062737215612 + 29 0.003670759012137 0.000877083535168 0.007654052941418 + 29 -0.000678408618968 -0.003967704591067 0.004506653781371 + 29 -0.000414044880918 -0.003422821765270 0.006220738052644 + 29 0.006087397214531 -0.002011583366575 0.001620565121059 + 29 -0.004992702836647 -0.006427515808456 0.005254986740377 + 29 -0.000005337310395 0.007920925680043 -0.006721901218493 + 29 0.000991587954690 0.005081902707624 0.005365767054695 + 29 0.002319061568649 -0.002724306654072 -0.008324664193170 + 29 0.002485577902326 0.001298767352258 -0.002894420212649 + 29 -0.003318726811272 -0.001920437322164 0.007077823110554 + 29 0.005157471264407 0.005338203187767 -0.002013934277385 + 29 0.004341297002143 0.003701790060644 -0.001656745153259 + 29 0.006010227581884 -0.002092609367846 -0.008692316497013 + 29 0.004680926426338 -0.003884479928078 -0.002038937422166 + 29 -0.001747524035588 -0.006914786229010 0.005059486679622 + 29 0.000470891593017 -0.002922924755448 0.004770140317208 + 29 0.002199666892737 -0.002140319476464 -0.007622317512686 + 29 -0.000535516737355 0.001588288943969 0.001925877845301 + 29 0.006036740994824 0.001153144499867 0.000111050993057 + 29 -0.002592287618270 -0.003106882982202 0.001087417171177 + 29 0.000866466258932 0.001083761497970 0.008325062059607 + 29 -0.000335141889655 -0.002819764302876 0.013192975642538 + 29 0.001891427574610 0.004440482343169 0.008577010248285 + 29 0.002877343244443 -0.002071062021147 0.004045107763996 + 29 -0.000544694738022 -0.000176611937855 0.007122698702014 + 29 -0.000534752131726 0.004259200687346 0.003430294694377 + 29 0.002170115076920 -0.005310922347617 0.009378831809351 + 29 0.000658540759392 0.001043955309963 0.000672405487387 + 29 -0.001873908461637 -0.002396421025100 0.007083162150883 + 29 0.006903849046817 0.000092868048681 0.005350435203954 + 29 -0.001477577522392 0.001106667300464 -0.005335782369600 + 29 0.002258896568715 -0.004702569499854 0.000167717582862 + 29 -0.007107558932738 0.003592050929233 -0.004687766569021 + 29 -0.006127069356724 -0.001535701496125 -0.002677319872747 + 29 0.004666010616794 0.003643939249192 -0.003321925127788 + 29 -0.004280585459825 0.004497467223442 0.000971661145269 + 29 -0.004303765911878 -0.003035510338005 -0.002703637827362 + 29 0.005848377998157 0.006403139806457 0.000613042746249 + 29 0.005526968744835 0.000420863646474 -0.001888890278031 + 29 0.006254403813670 0.000297703198562 0.006653019890732 + 29 -0.006442122478942 -0.004321832999522 0.002391305973298 + 29 -0.002825679399559 0.003465945653190 -0.003466976265922 + 29 -0.000590989858992 0.005814246772724 0.003455170686946 + 29 0.001289555422241 -0.002504435683176 -0.007238779767878 + 29 -0.000748651718772 0.002369791641288 0.002116190112303 + 29 0.001172983015633 0.005629530788162 -0.002512604961727 + 29 0.003483889970419 -0.000933312468843 -0.003253060806053 + 29 -0.001456783795375 0.004555651426461 0.004929382196445 + 29 -0.002409964545335 0.002712766885958 -0.003284665656190 + 29 0.000431549684842 0.001625485059801 0.005254788037901 + 29 0.002726569907544 -0.002422936938552 -0.002137830370891 + 29 -0.000071498081372 -0.004735228912338 -0.000884939129940 + 29 0.000023206778862 0.002683123227128 0.004293312297859 + 29 -0.001313592326682 -0.001549550679539 0.001263712052010 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661410520E+03 -0.1678712258E+04 0.1899832923E+02 + 29 0.1662021406E+03 -0.1678543711E+04 0.1900009544E+02 + 29 0.1661861336E+03 -0.1678465246E+04 0.1900014390E+02 + 29 0.1662206810E+03 -0.1678352635E+04 0.1900137703E+02 + 29 0.1662386971E+03 -0.1678332305E+04 0.1900074483E+02 + 29 0.1662443283E+03 -0.1678200142E+04 0.1900225120E+02 + 29 0.1661566723E+03 -0.1678666238E+04 0.1900104848E+02 + 29 0.1661646622E+03 -0.1678815255E+04 0.1899634983E+02 + 29 0.1661931722E+03 -0.1678523773E+04 0.1899912230E+02 + 29 0.1661556738E+03 -0.1678983975E+04 0.1899516254E+02 + 29 0.1662483357E+03 -0.1678173520E+04 0.1900230112E+02 + 29 0.1661912274E+03 -0.1678566226E+04 0.1900027588E+02 + 29 0.1662026151E+03 -0.1678321979E+04 0.1900089775E+02 + 29 0.1662001256E+03 -0.1678261688E+04 0.1900165851E+02 + 29 0.1661880324E+03 -0.1678536785E+04 0.1899889633E+02 + 29 0.1662757695E+03 -0.1678234782E+04 0.1900263720E+02 + 29 0.1662304576E+03 -0.1678392212E+04 0.1900083281E+02 + 29 0.1661271742E+03 -0.1678683963E+04 0.1900116346E+02 + 29 0.1661501148E+03 -0.1678710192E+04 0.1899750765E+02 + 29 0.1662261826E+03 -0.1678326265E+04 0.1899929191E+02 + 29 0.1661986750E+03 -0.1678370406E+04 0.1899989040E+02 + 29 0.1662035264E+03 -0.1678673116E+04 0.1899727206E+02 + 29 0.1661441216E+03 -0.1678904187E+04 0.1899752883E+02 + 29 0.1661555166E+03 -0.1678425190E+04 0.1900082484E+02 + 29 0.1661449090E+03 -0.1678977875E+04 0.1899448984E+02 + 29 0.1662435433E+03 -0.1678233078E+04 0.1900223865E+02 + 29 0.1662837530E+03 -0.1678132459E+04 0.1900213760E+02 + 29 0.1661914776E+03 -0.1678664590E+04 0.1899771790E+02 + 29 0.1661997246E+03 -0.1678141116E+04 0.1900352081E+02 + 29 0.1661321140E+03 -0.1678753156E+04 0.1899690478E+02 + 29 0.1662312103E+03 -0.1678269130E+04 0.1900090732E+02 + 29 0.1661403410E+03 -0.1678687532E+04 0.1899893260E+02 + 29 0.1661840090E+03 -0.1678532604E+04 0.1900103141E+02 + 29 0.1661913413E+03 -0.1678327677E+04 0.1900344418E+02 + 29 0.1661852858E+03 -0.1678419258E+04 0.1899892121E+02 + 29 0.1661999396E+03 -0.1678400939E+04 0.1899881935E+02 + 29 0.1662633229E+03 -0.1678449539E+04 0.1899870644E+02 + 29 0.1663239259E+03 -0.1678175599E+04 0.1900259565E+02 + 29 0.1662128412E+03 -0.1678321626E+04 0.1899953618E+02 + 29 0.1661716333E+03 -0.1678417052E+04 0.1900070068E+02 + 29 0.1661781624E+03 -0.1678551657E+04 0.1900186987E+02 + 29 0.1662280793E+03 -0.1678315197E+04 0.1900017969E+02 + 29 0.1661886553E+03 -0.1678482261E+04 0.1899850616E+02 + 29 0.1662437370E+03 -0.1678235090E+04 0.1900213049E+02 + 29 0.1661817493E+03 -0.1678529005E+04 0.1899876906E+02 + 29 0.1662342089E+03 -0.1678337203E+04 0.1900099164E+02 + 29 0.1661841071E+03 -0.1678477243E+04 0.1900042379E+02 + 29 0.1661444551E+03 -0.1678717413E+04 0.1899770901E+02 + 29 0.1662851755E+03 -0.1678003601E+04 0.1900209453E+02 + 29 0.1662041031E+03 -0.1678453479E+04 0.1899924863E+02 + 29 0.1662249654E+03 -0.1678409385E+04 0.1899806725E+02 + 29 0.1662429211E+03 -0.1678155302E+04 0.1900248183E+02 + 29 0.1661851073E+03 -0.1678338850E+04 0.1900009910E+02 + 29 0.1661090308E+03 -0.1678688942E+04 0.1899835272E+02 + 29 0.1661680327E+03 -0.1678511268E+04 0.1900001516E+02 + 29 0.1662167146E+03 -0.1678253336E+04 0.1900206407E+02 + 29 0.1662557487E+03 -0.1678137895E+04 0.1900173259E+02 + 29 0.1661437330E+03 -0.1678520711E+04 0.1899904244E+02 + 29 0.1661738154E+03 -0.1678763102E+04 0.1899841853E+02 + 29 0.1661364626E+03 -0.1678554279E+04 0.1900101216E+02 + 29 0.1662183077E+03 -0.1678437051E+04 0.1899970014E+02 + 29 0.1661568065E+03 -0.1678525250E+04 0.1899827628E+02 + 29 0.1662097323E+03 -0.1678332644E+04 0.1900267035E+02 + 29 0.1662214666E+03 -0.1678516443E+04 0.1899872262E+02 + 29 0.1661783170E+03 -0.1678533144E+04 0.1899971956E+02 + 29 0.1662203320E+03 -0.1678307035E+04 0.1899973256E+02 + 29 0.1661998398E+03 -0.1678146707E+04 0.1900353108E+02 + 29 0.1662047578E+03 -0.1678446695E+04 0.1899932701E+02 + 29 0.1661515321E+03 -0.1678812029E+04 0.1899733891E+02 + 29 0.1662405338E+03 -0.1678189196E+04 0.1900321639E+02 + 29 0.1662206571E+03 -0.1678459148E+04 0.1899861271E+02 + 29 0.1662101351E+03 -0.1678496380E+04 0.1899969720E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3400000000E+02, Etot,Ep,Ek (eV) = -0.3576752043E+06 -0.3576794872E+06 0.4282910830E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3400000000E+02 0.46020E+03 0.50000E+03 0.35635E+03 0.10000E+03 0.12116E+05 + TOTAL MOMENTUM + 0.15057E+01 -0.14222E+01 0.63587E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1205085637E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.727908E+03 -0.141322E+01 0.131463E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.141326E+01 0.727730E+03 -0.246418E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.134384E-02 -0.246405E+00 0.728481E+03 + Pressure Internal(Hartree/bohr^3) + -0.4637423239E-02 0.9003619434E-05 -0.8468422679E-08 + 0.9003619434E-05 -0.4636288384E-02 0.1569861263E-05 + -0.8468422679E-08 0.1569861263E-05 -0.4641073185E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997134532425228 0.998393007006112 0.006732660752046 1 1 1 + 29 0.162022680668060 0.174755726057341 0.990576998246472 1 1 1 + 29 0.158665762042922 0.993532557055211 0.249356640052592 1 1 1 + 29 0.006885125925065 0.162419493194047 0.260036156272192 1 1 1 + 29 0.990159761075538 0.001658393308711 0.484919451291766 1 1 1 + 29 0.161706517124144 0.160442817852839 0.496257025964370 1 1 1 + 29 0.173461590695581 0.995278440402285 0.738581549890512 1 1 1 + 29 0.004396437965657 0.167368658225515 0.737216436351347 1 1 1 + 29 0.996738439549848 0.325049073761115 0.005072954487658 1 1 1 + 29 0.156172785772296 0.490543414036954 0.013914966415211 1 1 1 + 29 0.174038495265862 0.334274844864396 0.267145345340549 1 1 1 + 29 0.004844946625497 0.507761724667379 0.255842768765699 1 1 1 + 29 0.001420117358299 0.334840733567325 0.509988066338493 1 1 1 + 29 0.162526472966145 0.496797499141083 0.512886762020890 1 1 1 + 29 0.177555772840711 0.334449247393878 0.742119385514444 1 1 1 + 29 0.991955402384973 0.490817481397160 0.752601425926259 1 1 1 + 29 0.997611735633154 0.675535240608399 0.993707813040803 1 1 1 + 29 0.161877938866719 0.827328817538248 0.995412745926751 1 1 1 + 29 0.171306280222510 0.665930127931618 0.264496301709697 1 1 1 + 29 0.995424279754911 0.830429131372274 0.258458555533742 1 1 1 + 29 0.996715844069900 0.662855296520162 0.509455701081515 1 1 1 + 29 0.176698337822669 0.834076741888967 0.497593135606058 1 1 1 + 29 0.156726875312418 0.661226538803734 0.761652432192801 1 1 1 + 29 0.997951683145763 0.840551013137347 0.736797287737028 1 1 1 + 29 0.337102313363001 0.009553624484140 0.007732800838145 1 1 1 + 29 0.507212126826668 0.159979912572247 0.982568399377240 1 1 1 + 29 0.506757216954697 0.993288748370528 0.239796224712624 1 1 1 + 29 0.325407654162118 0.169437660052365 0.261156595765239 1 1 1 + 29 0.337753264910957 0.001905897782657 0.500099097645176 1 1 1 + 29 0.509219266974258 0.172311946432340 0.494140546169638 1 1 1 + 29 0.508417711798673 0.994731427025169 0.734945385230966 1 1 1 + 29 0.337135263251892 0.158433426843885 0.752733598690465 1 1 1 + 29 0.326840020998225 0.322223242795508 0.013606670946276 1 1 1 + 29 0.501440560205559 0.495485386023007 0.009656288487411 1 1 1 + 29 0.504784504302192 0.331562279068443 0.234333676298588 1 1 1 + 29 0.331924919889618 0.501950735462716 0.257859275261952 1 1 1 + 29 0.339325939554353 0.340302410445853 0.494031794185943 1 1 1 + 29 0.493733859289970 0.490706533292712 0.509457332325420 1 1 1 + 29 0.505067318161053 0.338865411546136 0.756348806410430 1 1 1 + 29 0.338692294459053 0.496946874794267 0.765205469670951 1 1 1 + 29 0.340518585267293 0.673722897871314 0.015526578912185 1 1 1 + 29 0.504701643950477 0.832712038654653 0.013809139360109 1 1 1 + 29 0.494843800940635 0.668352709256057 0.258940755953347 1 1 1 + 29 0.335562116299254 0.838208992385151 0.263288642501501 1 1 1 + 29 0.339152000684517 0.659193275733969 0.511876740748523 1 1 1 + 29 0.495899620403856 0.838942916032528 0.494463881316746 1 1 1 + 29 0.492919536532738 0.660103193204654 0.763084379548343 1 1 1 + 29 0.342616398388422 0.834727041627294 0.755574924269337 1 1 1 + 29 0.660354608635405 0.001956016018753 0.986524194056900 1 1 1 + 29 0.833696483387658 0.163026755331911 0.007467534837817 1 1 1 + 29 0.827623776002217 0.005132574215093 0.236931205177645 1 1 1 + 29 0.656930034512537 0.166518707373594 0.245001657677946 1 1 1 + 29 0.672143601571875 0.005229624296316 0.493844656068549 1 1 1 + 29 0.830235820531554 0.168222483429322 0.501386514410898 1 1 1 + 29 0.823642337351589 0.991960566158695 0.743986639189431 1 1 1 + 29 0.669602726396566 0.175642339927712 0.759376641886691 1 1 1 + 29 0.674276059167897 0.327995625906877 0.001512335622702 1 1 1 + 29 0.843025733462345 0.498244725421225 0.009401350487313 1 1 1 + 29 0.822761333500502 0.326509341919828 0.244568263176116 1 1 1 + 29 0.660619036939349 0.504961116792288 0.240341358253814 1 1 1 + 29 0.659773581062314 0.340641850862585 0.513319872335325 1 1 1 + 29 0.837360920785684 0.498269751421458 0.491244942722622 1 1 1 + 29 0.838034014573411 0.340575772695439 0.754135567568228 1 1 1 + 29 0.664397535467289 0.507035972195334 0.737818087468068 1 1 1 + 29 0.674163804616315 0.665503986600143 0.989504392341245 1 1 1 + 29 0.834286603196274 0.836553498619089 0.011515800093739 1 1 1 + 29 0.830747341231190 0.673896200844111 0.246112654982436 1 1 1 + 29 0.660941355225132 0.839712822206105 0.259421303690100 1 1 1 + 29 0.674872056040162 0.660756373983392 0.495655678067292 1 1 1 + 29 0.839482630890588 0.824027106842078 0.498539115941507 1 1 1 + 29 0.831280663172866 0.671676021233944 0.759400417802922 1 1 1 + 29 0.667388534769224 0.838373622496403 0.759758097407330 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002865467574773 -0.001606992993888 0.006732660752046 1 1 1 + 29 0.162022680668060 0.174755726057341 -0.009423001753528 1 1 1 + 29 0.158665762042923 -0.006467442944790 0.249356640052592 1 1 1 + 29 0.006885125925066 0.162419493194047 0.260036156272192 1 1 1 + 29 -0.009840238924461 0.001658393308710 0.484919451291766 1 1 1 + 29 0.161706517124144 0.160442817852840 0.496257025964370 1 1 1 + 29 0.173461590695581 -0.004721559597716 0.738581549890513 1 1 1 + 29 0.004396437965657 0.167368658225516 0.737216436351347 1 1 1 + 29 -0.003261560450152 0.325049073761115 0.005072954487658 1 1 1 + 29 0.156172785772296 0.490543414036954 0.013914966415210 1 1 1 + 29 0.174038495265862 0.334274844864395 0.267145345340549 1 1 1 + 29 0.004844946625498 0.507761724667380 0.255842768765699 1 1 1 + 29 0.001420117358298 0.334840733567324 0.509988066338493 1 1 1 + 29 0.162526472966145 0.496797499141082 0.512886762020890 1 1 1 + 29 0.177555772840712 0.334449247393878 0.742119385514444 1 1 1 + 29 -0.008044597615026 0.490817481397159 0.752601425926259 1 1 1 + 29 -0.002388264366846 0.675535240608398 -0.006292186959197 1 1 1 + 29 0.161877938866719 0.827328817538248 -0.004587254073250 1 1 1 + 29 0.171306280222510 0.665930127931619 0.264496301709697 1 1 1 + 29 -0.004575720245088 0.830429131372275 0.258458555533742 1 1 1 + 29 -0.003284155930101 0.662855296520162 0.509455701081515 1 1 1 + 29 0.176698337822670 0.834076741888968 0.497593135606058 1 1 1 + 29 0.156726875312418 0.661226538803734 0.761652432192800 1 1 1 + 29 -0.002048316854237 0.840551013137347 0.736797287737028 1 1 1 + 29 0.337102313363001 0.009553624484141 0.007732800838146 1 1 1 + 29 0.507212126826668 0.159979912572247 -0.017431600622760 1 1 1 + 29 0.506757216954697 -0.006711251629472 0.239796224712624 1 1 1 + 29 0.325407654162119 0.169437660052366 0.261156595765239 1 1 1 + 29 0.337753264910956 0.001905897782657 0.500099097645176 1 1 1 + 29 0.509219266974259 0.172311946432340 0.494140546169638 1 1 1 + 29 0.508417711798674 -0.005268572974831 0.734945385230967 1 1 1 + 29 0.337135263251892 0.158433426843884 0.752733598690466 1 1 1 + 29 0.326840020998225 0.322223242795508 0.013606670946276 1 1 1 + 29 0.501440560205559 0.495485386023007 0.009656288487411 1 1 1 + 29 0.504784504302192 0.331562279068443 0.234333676298589 1 1 1 + 29 0.331924919889618 0.501950735462716 0.257859275261951 1 1 1 + 29 0.339325939554353 0.340302410445852 0.494031794185943 1 1 1 + 29 0.493733859289970 0.490706533292711 0.509457332325421 1 1 1 + 29 0.505067318161054 0.338865411546136 0.756348806410430 1 1 1 + 29 0.338692294459053 0.496946874794267 0.765205469670951 1 1 1 + 29 0.340518585267293 0.673722897871314 0.015526578912185 1 1 1 + 29 0.504701643950477 0.832712038654653 0.013809139360109 1 1 1 + 29 0.494843800940635 0.668352709256056 0.258940755953347 1 1 1 + 29 0.335562116299255 0.838208992385152 0.263288642501501 1 1 1 + 29 0.339152000684517 0.659193275733968 0.511876740748523 1 1 1 + 29 0.495899620403857 0.838942916032528 0.494463881316746 1 1 1 + 29 0.492919536532738 0.660103193204654 0.763084379548342 1 1 1 + 29 0.342616398388423 0.834727041627294 0.755574924269337 1 1 1 + 29 0.660354608635405 0.001956016018752 -0.013475805943100 1 1 1 + 29 0.833696483387658 0.163026755331911 0.007467534837817 1 1 1 + 29 0.827623776002217 0.005132574215093 0.236931205177644 1 1 1 + 29 0.656930034512537 0.166518707373593 0.245001657677946 1 1 1 + 29 0.672143601571875 0.005229624296317 0.493844656068549 1 1 1 + 29 0.830235820531555 0.168222483429322 0.501386514410898 1 1 1 + 29 0.823642337351590 -0.008039433841304 0.743986639189431 1 1 1 + 29 0.669602726396566 0.175642339927711 0.759376641886691 1 1 1 + 29 0.674276059167897 0.327995625906877 0.001512335622702 1 1 1 + 29 0.843025733462345 0.498244725421226 0.009401350487313 1 1 1 + 29 0.822761333500502 0.326509341919829 0.244568263176115 1 1 1 + 29 0.660619036939349 0.504961116792288 0.240341358253814 1 1 1 + 29 0.659773581062314 0.340641850862585 0.513319872335325 1 1 1 + 29 0.837360920785683 0.498269751421457 0.491244942722621 1 1 1 + 29 0.838034014573411 0.340575772695439 0.754135567568228 1 1 1 + 29 0.664397535467290 0.507035972195335 0.737818087468068 1 1 1 + 29 0.674163804616314 0.665503986600143 -0.010495607658755 1 1 1 + 29 0.834286603196274 0.836553498619089 0.011515800093739 1 1 1 + 29 0.830747341231191 0.673896200844111 0.246112654982437 1 1 1 + 29 0.660941355225132 0.839712822206105 0.259421303690100 1 1 1 + 29 0.674872056040161 0.660756373983392 0.495655678067293 1 1 1 + 29 0.839482630890588 0.824027106842079 0.498539115941507 1 1 1 + 29 0.831280663172866 0.671676021233944 0.759400417802922 1 1 1 + 29 0.667388534769224 0.838373622496403 0.759758097407329 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.340985964748698 -0.131889319306795 0.689667500350516 + 29 -0.068935995811757 0.930136649073900 -0.375122580336558 + 29 -0.787362800580866 -0.163352806185942 0.199927724284291 + 29 0.647248502427849 -0.734921794238427 0.645835929136560 + 29 -0.193800579369603 0.322995159597005 -0.809449377785299 + 29 -0.607703024717567 -0.205904319682337 -0.500545692927253 + 29 0.499733349159794 -0.201083758778002 -0.696496112751165 + 29 0.475477947198911 0.413395472606793 -0.628223411509211 + 29 -0.145343760470295 -0.230799272818229 -0.165314996899218 + 29 -0.623391460961135 -0.453961797158960 0.577888388132390 + 29 1.019447230599065 -0.000027763337484 0.338934267706305 + 29 0.344583654281012 0.459928434625956 -0.001867478280570 + 29 0.157880902121569 0.264560669998776 0.833311396347400 + 29 -0.436794019341991 -0.539973883321985 0.153585119999365 + 29 0.397825541434581 0.304590178376902 -0.368234405581503 + 29 -0.760849111018265 -0.834358084931498 -0.274929574515942 + 29 0.062223918040277 0.605360998078845 -0.478706668698456 + 29 -0.471494557906068 -0.603211354671354 -0.273713433023258 + 29 0.194620567956214 -0.199106645445651 0.393881297559415 + 29 -0.597606166941161 0.071115726216271 0.284097181814827 + 29 -0.377656489381501 -0.128347957346305 0.090744845870400 + 29 0.621003694149525 0.336402913923134 -0.519064620189852 + 29 -0.777345071286129 0.024749086624991 0.389289757868204 + 29 -0.326974156604436 0.139229909334246 -0.494414208109288 + 29 0.441560618182573 0.721184629514990 0.079659684284537 + 29 0.710796238217006 -0.633030999048228 -0.613292446231582 + 29 0.649187601974210 -1.098809119148147 -0.653673133330888 + 29 -0.673615074726918 0.586650485257986 0.203786048897620 + 29 0.002646702613819 -0.285412021599220 0.217472930793805 + 29 0.749175080912555 0.297960124842788 -0.422805607652246 + 29 0.430090001712042 -0.585183381218546 -0.362603891363719 + 29 0.003611985750297 -0.675460134549591 0.470225649537242 + 29 -0.644565593982479 -0.695491582623618 0.617544619076089 + 29 0.171295690582953 -0.391355648538612 0.335216778888370 + 29 0.404617827891361 0.043778217266933 -0.616316121439984 + 29 -0.098955140756930 0.117578838872682 0.512344138818045 + 29 0.090891982489894 0.843894541461808 -0.597941233315082 + 29 -0.591635567925240 -0.978926350275066 0.667104492458969 + 29 0.568973505836716 0.619966264342916 -0.364923780326167 + 29 0.780545169649197 -0.093778021030211 -0.212084140952044 + 29 0.791221043618927 0.452540534132182 0.388329947534602 + 29 0.277575198032349 0.175030588425061 0.781119406409423 + 29 -0.635412104281567 0.232422729032572 -0.073414473656548 + 29 0.290071351388825 0.193123958333994 0.842353459524509 + 29 0.572358510296365 -0.450323095722723 -0.085295784507047 + 29 -0.638517763499211 0.683013697337407 -0.559722923641403 + 29 -0.767886481603476 -0.568904330334370 0.281899582188708 + 29 0.469156844684071 0.112621523381825 -0.129240365068864 + 29 -0.723483656210193 0.165728204908885 -0.624714515271948 + 29 -0.197358039522478 0.016638598761863 0.711297527232280 + 29 -0.026950923944215 0.247671060388149 -0.701191058888421 + 29 -0.698462033211164 0.149193479287200 -0.031812364992462 + 29 0.260470403035853 0.296606902340263 -0.177129037288604 + 29 0.030969353755121 -0.349234002843081 0.027615608108532 + 29 -0.847253056821489 -0.785494039754004 -0.221545729405834 + 29 -0.294539042119853 0.523803333302960 0.883349512681996 + 29 0.397643908450259 -0.840540802636414 0.321981787189254 + 29 0.590088012021843 -0.243552112113048 -0.013165629694152 + 29 -0.669503514922552 -0.421724233863358 -0.782701752033587 + 29 -0.582430508159238 0.309013383917245 -0.516841781222875 + 29 -0.882095332975841 0.311900666819710 0.854999980924400 + 29 0.432024994498292 0.077436691409109 0.032348723424175 + 29 0.734250069178615 0.747896970932028 0.146987423448694 + 29 -0.449611565693322 0.312527592662519 -0.839711320411658 + 29 0.661992820068352 -0.035224566696321 -0.627286397762266 + 29 0.346604518413257 -0.119176046561757 0.555666533901247 + 29 -0.087272928728619 0.747242015887426 0.008699082257391 + 29 -0.870580962307338 0.742506923199877 0.251759759425850 + 29 0.772869029865311 -0.530735332488232 -0.130824289284890 + 29 0.945055887257661 -0.701326297173891 -0.072495438390898 + 29 -0.357870632218888 0.354372238845272 0.419003021559707 + 29 0.254082222669068 0.974489693822941 0.782065462528803 + Velocity (bohr/fs) + 29 -0.000516606406395 -0.000507606508925 -0.001248515548571 + 29 -0.006179133398900 0.002261366852083 -0.004532610142088 + 29 -0.002622689501251 -0.006963398481304 -0.003121609941891 + 29 0.003333066832860 0.002129634135923 0.002709090288878 + 29 -0.010671202244959 -0.001606260073198 -0.004840647221137 + 29 -0.000387322533524 -0.005420910469854 0.001166430322806 + 29 0.003295853369875 -0.004247931887721 -0.003554273680601 + 29 0.001426642566359 -0.003264653819182 -0.005002361538172 + 29 -0.001775718642300 -0.008917763517231 0.006155766023338 + 29 -0.007664552301325 -0.007502658876955 0.006539491890107 + 29 -0.000377034069727 0.001154527658598 0.011504215509125 + 29 0.002575403868624 0.005181367073396 0.004596767637555 + 29 0.000261083530548 -0.000468645154879 -0.000018849977182 + 29 -0.001843252210371 0.000880841919921 0.009858011496649 + 29 0.010766792454632 -0.000485062576857 -0.003561280556308 + 29 -0.003603034400686 -0.003943442225265 0.004715651096174 + 29 -0.003375054132714 0.005533043929502 -0.001142251772289 + 29 -0.001628334001524 -0.002039797447861 -0.001113754277415 + 29 0.004078638606013 0.001049804252761 0.008507895212455 + 29 -0.000582988564745 -0.004494776736243 0.004994632357504 + 29 -0.000350318433743 -0.003820325708518 0.006984235733545 + 29 0.006671979141815 -0.002371031109209 0.001983110530293 + 29 -0.005391452915448 -0.007254287387217 0.005803538497482 + 29 0.000093311016217 0.008890068158419 -0.007428827696623 + 29 0.000984195110666 0.005509292022818 0.006025529867160 + 29 0.002397099257704 -0.002878535114943 -0.009198444161639 + 29 0.002604598382326 0.001800618524639 -0.003064991479720 + 29 -0.003535407931755 -0.002345367898892 0.007918042420989 + 29 0.005814111963587 0.006108663073000 -0.002337903375064 + 29 0.004664867486062 0.004081191065189 -0.001740085148149 + 29 0.006644009723451 -0.002182760403186 -0.009689387985404 + 29 0.005277191914670 -0.004172992254355 -0.002442736662567 + 29 -0.001771794375275 -0.007582685142820 0.005514425639065 + 29 0.000478933757782 -0.003178283408063 0.005275417906550 + 29 0.002355907801824 -0.002425438960735 -0.008406929390110 + 29 -0.000572482168664 0.001755574254614 0.002014389790479 + 29 0.006778023518194 0.001042695530069 0.000307590244775 + 29 -0.002742793650859 -0.003205005025109 0.001019757015131 + 29 0.000802633427076 0.001031507596847 0.009499811547065 + 29 -0.000616828242366 -0.003150910927063 0.014937804365451 + 29 0.001891361667923 0.004868315113480 0.009550943268552 + 29 0.003158233169484 -0.002388643052791 0.004320694097181 + 29 -0.000419089077564 -0.000270792891051 0.008051782461137 + 29 -0.000693812871157 0.004743225515130 0.003610033084346 + 29 0.002272067020723 -0.005850624413924 0.010598378735398 + 29 0.000937454070207 0.000969243272970 0.000930165846450 + 29 -0.001878560169988 -0.002526624343302 0.007898056217954 + 29 0.007640103463268 0.000068711939861 0.006071454696487 + 29 -0.001445045418023 0.001197707645544 -0.005824999576065 + 29 0.002607730039501 -0.005308233077169 -0.000027393002871 + 29 -0.008006876735365 0.003973010073982 -0.005071451175681 + 29 -0.006695979344404 -0.001778087322106 -0.003005918929295 + 29 0.005182135506869 0.004017801630886 -0.003691321161335 + 29 -0.004836700367677 0.005176718963574 0.001087299326429 + 29 -0.004593603919526 -0.003183121524782 -0.002980420032368 + 29 0.006684217413306 0.007059950181139 0.000422253848675 + 29 0.006109739272138 0.000730589147885 -0.002229203492053 + 29 0.006870502929864 0.000411420835961 0.007503221833145 + 29 -0.007057874066326 -0.004743282011839 0.002935721661418 + 29 -0.003009462708215 0.003814055799888 -0.003751567024904 + 29 -0.000396079370998 0.006459385016988 0.003634751622117 + 29 0.001322187663138 -0.002846888775983 -0.008171600608678 + 29 -0.001069789811188 0.002442859874611 0.002341449176588 + 29 0.001460287892164 0.006252046971498 -0.002576330488221 + 29 0.003726528066208 -0.001041334174229 -0.003477375576454 + 29 -0.001747466877899 0.005172153269542 0.005389178980757 + 29 -0.002690852479430 0.002831310921686 -0.003706689358229 + 29 0.000753139685572 0.001606343621260 0.005847911044172 + 29 0.002837497904105 -0.002569462121965 -0.002370751305388 + 29 -0.000367851758607 -0.005123466712607 -0.000976200757055 + 29 0.000134157182147 0.002916018045488 0.004713676823950 + 29 -0.001558425159341 -0.002043102360029 0.001186683464979 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459077E+06 + 29 0.1661414855E+03 -0.1678725608E+04 0.1899831145E+02 + 29 0.1662045766E+03 -0.1678552692E+04 0.1900009576E+02 + 29 0.1661856993E+03 -0.1678461263E+04 0.1900008705E+02 + 29 0.1662206574E+03 -0.1678346651E+04 0.1900137820E+02 + 29 0.1662385903E+03 -0.1678313661E+04 0.1900065498E+02 + 29 0.1662473439E+03 -0.1678200399E+04 0.1900243454E+02 + 29 0.1661572874E+03 -0.1678668142E+04 0.1900109432E+02 + 29 0.1661659918E+03 -0.1678822450E+04 0.1899618119E+02 + 29 0.1661954097E+03 -0.1678516512E+04 0.1899906346E+02 + 29 0.1661573420E+03 -0.1678990833E+04 0.1899498894E+02 + 29 0.1662484695E+03 -0.1678162924E+04 0.1900230005E+02 + 29 0.1661946526E+03 -0.1678563328E+04 0.1900033359E+02 + 29 0.1662021674E+03 -0.1678320269E+04 0.1900086474E+02 + 29 0.1662026447E+03 -0.1678254047E+04 0.1900171455E+02 + 29 0.1661900010E+03 -0.1678531828E+04 0.1899874728E+02 + 29 0.1662772184E+03 -0.1678230667E+04 0.1900266649E+02 + 29 0.1662330711E+03 -0.1678390914E+04 0.1900083731E+02 + 29 0.1661275675E+03 -0.1678702347E+04 0.1900132242E+02 + 29 0.1661515059E+03 -0.1678729710E+04 0.1899752751E+02 + 29 0.1662275495E+03 -0.1678341094E+04 0.1899929316E+02 + 29 0.1661998204E+03 -0.1678366037E+04 0.1899983486E+02 + 29 0.1662060734E+03 -0.1678684739E+04 0.1899723268E+02 + 29 0.1661460476E+03 -0.1678897884E+04 0.1899746126E+02 + 29 0.1661560143E+03 -0.1678427045E+04 0.1900082294E+02 + 29 0.1661461698E+03 -0.1678986736E+04 0.1899430303E+02 + 29 0.1662459600E+03 -0.1678193408E+04 0.1900218527E+02 + 29 0.1662851670E+03 -0.1678118097E+04 0.1900205399E+02 + 29 0.1661943388E+03 -0.1678659001E+04 0.1899769250E+02 + 29 0.1662016837E+03 -0.1678138582E+04 0.1900371673E+02 + 29 0.1661328653E+03 -0.1678746792E+04 0.1899678112E+02 + 29 0.1662335779E+03 -0.1678235393E+04 0.1900080446E+02 + 29 0.1661408472E+03 -0.1678693835E+04 0.1899903654E+02 + 29 0.1661834065E+03 -0.1678511935E+04 0.1900089834E+02 + 29 0.1661958490E+03 -0.1678326222E+04 0.1900364993E+02 + 29 0.1661877678E+03 -0.1678433183E+04 0.1899893650E+02 + 29 0.1662006030E+03 -0.1678424069E+04 0.1899887732E+02 + 29 0.1662671366E+03 -0.1678448194E+04 0.1899864825E+02 + 29 0.1663256905E+03 -0.1678164356E+04 0.1900252627E+02 + 29 0.1662122324E+03 -0.1678322103E+04 0.1899944547E+02 + 29 0.1661723967E+03 -0.1678425113E+04 0.1900073987E+02 + 29 0.1661797522E+03 -0.1678546318E+04 0.1900188466E+02 + 29 0.1662286947E+03 -0.1678326063E+04 0.1900017242E+02 + 29 0.1661893955E+03 -0.1678486288E+04 0.1899850627E+02 + 29 0.1662461798E+03 -0.1678238559E+04 0.1900220713E+02 + 29 0.1661828102E+03 -0.1678540865E+04 0.1899876703E+02 + 29 0.1662361645E+03 -0.1678347016E+04 0.1900104210E+02 + 29 0.1661854785E+03 -0.1678456088E+04 0.1900037342E+02 + 29 0.1661444213E+03 -0.1678732249E+04 0.1899762761E+02 + 29 0.1662874599E+03 -0.1677991778E+04 0.1900214452E+02 + 29 0.1662068275E+03 -0.1678467235E+04 0.1899934629E+02 + 29 0.1662288502E+03 -0.1678406484E+04 0.1899810450E+02 + 29 0.1662464394E+03 -0.1678144493E+04 0.1900255421E+02 + 29 0.1661885060E+03 -0.1678325604E+04 0.1900005459E+02 + 29 0.1661099779E+03 -0.1678694280E+04 0.1899843738E+02 + 29 0.1661692886E+03 -0.1678493900E+04 0.1899992221E+02 + 29 0.1662193148E+03 -0.1678250301E+04 0.1900219350E+02 + 29 0.1662581605E+03 -0.1678137011E+04 0.1900176333E+02 + 29 0.1661435664E+03 -0.1678523221E+04 0.1899903221E+02 + 29 0.1661753131E+03 -0.1678767407E+04 0.1899836358E+02 + 29 0.1661378009E+03 -0.1678550942E+04 0.1900106271E+02 + 29 0.1662191843E+03 -0.1678427027E+04 0.1899962733E+02 + 29 0.1661575561E+03 -0.1678554795E+04 0.1899835060E+02 + 29 0.1662103953E+03 -0.1678322188E+04 0.1900272873E+02 + 29 0.1662230623E+03 -0.1678518649E+04 0.1899867661E+02 + 29 0.1661814179E+03 -0.1678523579E+04 0.1899972372E+02 + 29 0.1662218585E+03 -0.1678307856E+04 0.1899971204E+02 + 29 0.1662024042E+03 -0.1678147408E+04 0.1900372925E+02 + 29 0.1662059487E+03 -0.1678445885E+04 0.1899934854E+02 + 29 0.1661533930E+03 -0.1678805291E+04 0.1899730453E+02 + 29 0.1662428572E+03 -0.1678174283E+04 0.1900329456E+02 + 29 0.1662231181E+03 -0.1678470003E+04 0.1899864762E+02 + 29 0.1662120174E+03 -0.1678496681E+04 0.1899970363E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3500000000E+02, Etot,Ep,Ek (eV) = -0.3576740514E+06 -0.3576793615E+06 0.5310051042E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3500000000E+02 0.57056E+03 0.50000E+03 0.36247E+03 0.10000E+03 0.12687E+05 + TOTAL MOMENTUM + 0.16991E+01 -0.16046E+01 0.71743E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1187675371E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.727445E+03 -0.150283E+01 0.877236E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.150279E+01 0.727281E+03 -0.260659E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.878118E-02 -0.260678E+00 0.728089E+03 + Pressure Internal(Hartree/bohr^3) + -0.4634475674E-02 0.9574240321E-05 -0.5591587631E-07 + 0.9574240321E-05 -0.4633428881E-02 0.1660689245E-05 + -0.5591587631E-07 0.1660689245E-05 -0.4638579088E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997110235043095 0.998367713227924 0.006628711754584 1 1 1 + 29 0.161704039820979 0.174866014871999 0.990229799024953 1 1 1 + 29 0.158535814923414 0.993174072479207 0.249112720111025 1 1 1 + 29 0.007052739763075 0.162534614315121 0.260239253745755 1 1 1 + 29 0.989609999005098 0.001573180548739 0.484552941822897 1 1 1 + 29 0.161690760490858 0.160164292735198 0.496352633584184 1 1 1 + 29 0.173628313494042 0.995060460311635 0.738313508949696 1 1 1 + 29 0.004466794498108 0.167197165657988 0.736835499580201 1 1 1 + 29 0.996647747888166 0.324590126937115 0.005551561008756 1 1 1 + 29 0.155781304783422 0.490159110067436 0.014415508916239 1 1 1 + 29 0.174011899221321 0.334334470870536 0.268032998828702 1 1 1 + 29 0.004975545873673 0.508026103361132 0.256198889818749 1 1 1 + 29 0.001432497774967 0.334814681506275 0.509977871121608 1 1 1 + 29 0.162434330216326 0.496846763813925 0.513648830575148 1 1 1 + 29 0.178109045930765 0.334422067719796 0.741847360856039 1 1 1 + 29 0.991774639875324 0.490619652148571 0.752969618915409 1 1 1 + 29 0.997436995456877 0.675816765420048 0.993624343215549 1 1 1 + 29 0.161797138103210 0.827227687118659 0.995329334956228 1 1 1 + 29 0.171515562293436 0.665985736668478 0.265151260888562 1 1 1 + 29 0.995398347351959 0.830196500760670 0.258842500747966 1 1 1 + 29 0.996700390922338 0.662658891947979 0.509995803253990 1 1 1 + 29 0.177038573858014 0.833951938680369 0.497752203764568 1 1 1 + 29 0.156453864846591 0.660851716728734 0.762097938935028 1 1 1 + 29 0.997958787154519 0.841009169528935 0.736226975352828 1 1 1 + 29 0.337150056627196 0.009833113231545 0.008198750373006 1 1 1 + 29 0.507330958351071 0.159835673761863 0.981862244805429 1 1 1 + 29 0.506887195342993 0.993389420311662 0.239565638507926 1 1 1 + 29 0.325229774630953 0.169312433459226 0.261767852965387 1 1 1 + 29 0.338053517392071 0.002223375410777 0.499915705814827 1 1 1 + 29 0.509454949646046 0.172520638173780 0.494010177540729 1 1 1 + 29 0.508757837480266 0.994622787273040 0.734198570549268 1 1 1 + 29 0.337407779644021 0.158222632036245 0.752539436247164 1 1 1 + 29 0.326753020640386 0.321836493698495 0.014027388134387 1 1 1 + 29 0.501464097796358 0.495323977789740 0.010061449693806 1 1 1 + 29 0.504903348104567 0.331436710859108 0.233688870329915 1 1 1 + 29 0.331896045446194 0.502040580788744 0.258009955105852 1 1 1 + 29 0.339675356769968 0.340350363408349 0.494061890275192 1 1 1 + 29 0.493596341597429 0.490547851045120 0.509529337924468 1 1 1 + 29 0.505104794256077 0.338914351548727 0.757088561125139 1 1 1 + 29 0.338654983678558 0.496784800702816 0.766364891629565 1 1 1 + 29 0.340610735852439 0.673971160561623 0.016262398920099 1 1 1 + 29 0.504862811799381 0.832587453566823 0.014135666165063 1 1 1 + 29 0.494826597352871 0.668337099899367 0.259565279376167 1 1 1 + 29 0.335524257134080 0.838452607638608 0.263559474092362 1 1 1 + 29 0.339265342316843 0.658894265987348 0.512698667925641 1 1 1 + 29 0.495952497461406 0.838988199797075 0.494541806355823 1 1 1 + 29 0.492827884018227 0.659976680770119 0.763693269658322 1 1 1 + 29 0.343007694525937 0.834729803253714 0.756046621235289 1 1 1 + 29 0.660285034783714 0.002016713737316 0.986079492545440 1 1 1 + 29 0.833832539294243 0.162752494298718 0.007457956787337 1 1 1 + 29 0.827210447586766 0.005336030354826 0.236545681046942 1 1 1 + 29 0.656589100271986 0.166425835112192 0.244769129214477 1 1 1 + 29 0.672409413793065 0.005435051734242 0.493560554242633 1 1 1 + 29 0.829985811754183 0.168492276614509 0.501470455625282 1 1 1 + 29 0.823411020484029 0.991801662355933 0.743758074895655 1 1 1 + 29 0.669949992424785 0.176003292055237 0.759400093502556 1 1 1 + 29 0.674588819083029 0.328039231150268 0.001336269048714 1 1 1 + 29 0.843376438341730 0.498267675310028 0.009982746583472 1 1 1 + 29 0.822401506768258 0.326267321240334 0.244803891525111 1 1 1 + 29 0.660467682743653 0.505155935037686 0.240056150255956 1 1 1 + 29 0.659759289673489 0.340973267488385 0.513592486253359 1 1 1 + 29 0.837426186379251 0.498122182141738 0.490611567711557 1 1 1 + 29 0.837973634018837 0.340696708270787 0.754315413731617 1 1 1 + 29 0.664476094278475 0.507356676425207 0.737627306848101 1 1 1 + 29 0.674351635803091 0.665450452842545 0.989241583056183 1 1 1 + 29 0.834193932796987 0.836821448329863 0.011927463318223 1 1 1 + 29 0.830608981491871 0.674037202628493 0.245825414725498 1 1 1 + 29 0.660986335020533 0.839790593398465 0.259871689495160 1 1 1 + 29 0.675013198267215 0.660627382452729 0.495473392506963 1 1 1 + 29 0.839457028925796 0.823767405347187 0.498464251729022 1 1 1 + 29 0.831290092599076 0.671824143165451 0.759761183897715 1 1 1 + 29 0.667306274026516 0.838261296191135 0.759841829385475 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002889764956906 -0.001632286772077 0.006628711754584 1 1 1 + 29 0.161704039820979 0.174866014871999 -0.009770200975047 1 1 1 + 29 0.158535814923415 -0.006825927520793 0.249112720111024 1 1 1 + 29 0.007052739763075 0.162534614315121 0.260239253745755 1 1 1 + 29 -0.010390000994901 0.001573180548739 0.484552941822897 1 1 1 + 29 0.161690760490858 0.160164292735198 0.496352633584185 1 1 1 + 29 0.173628313494042 -0.004939539688366 0.738313508949698 1 1 1 + 29 0.004466794498108 0.167197165657988 0.736835499580201 1 1 1 + 29 -0.003352252111833 0.324590126937115 0.005551561008756 1 1 1 + 29 0.155781304783422 0.490159110067436 0.014415508916239 1 1 1 + 29 0.174011899221320 0.334334470870535 0.268032998828702 1 1 1 + 29 0.004975545873674 0.508026103361132 0.256198889818750 1 1 1 + 29 0.001432497774966 0.334814681506275 0.509977871121608 1 1 1 + 29 0.162434330216325 0.496846763813925 0.513648830575147 1 1 1 + 29 0.178109045930766 0.334422067719796 0.741847360856039 1 1 1 + 29 -0.008225360124675 0.490619652148570 0.752969618915410 1 1 1 + 29 -0.002563004543123 0.675816765420047 -0.006375656784450 1 1 1 + 29 0.161797138103210 0.827227687118658 -0.004670665043772 1 1 1 + 29 0.171515562293436 0.665985736668479 0.265151260888562 1 1 1 + 29 -0.004601652648040 0.830196500760671 0.258842500747966 1 1 1 + 29 -0.003299609077663 0.662658891947979 0.509995803253990 1 1 1 + 29 0.177038573858014 0.833951938680370 0.497752203764568 1 1 1 + 29 0.156453864846591 0.660851716728734 0.762097938935027 1 1 1 + 29 -0.002041212845481 0.841009169528934 0.736226975352827 1 1 1 + 29 0.337150056627196 0.009833113231545 0.008198750373006 1 1 1 + 29 0.507330958351071 0.159835673761863 -0.018137755194570 1 1 1 + 29 0.506887195342992 -0.006610579688338 0.239565638507926 1 1 1 + 29 0.325229774630953 0.169312433459227 0.261767852965386 1 1 1 + 29 0.338053517392070 0.002223375410777 0.499915705814827 1 1 1 + 29 0.509454949646046 0.172520638173780 0.494010177540729 1 1 1 + 29 0.508757837480266 -0.005377212726960 0.734198570549269 1 1 1 + 29 0.337407779644021 0.158222632036245 0.752539436247164 1 1 1 + 29 0.326753020640386 0.321836493698494 0.014027388134387 1 1 1 + 29 0.501464097796358 0.495323977789740 0.010061449693806 1 1 1 + 29 0.504903348104567 0.331436710859108 0.233688870329915 1 1 1 + 29 0.331896045446194 0.502040580788744 0.258009955105851 1 1 1 + 29 0.339675356769967 0.340350363408348 0.494061890275192 1 1 1 + 29 0.493596341597429 0.490547851045120 0.509529337924469 1 1 1 + 29 0.505104794256077 0.338914351548728 0.757088561125140 1 1 1 + 29 0.338654983678558 0.496784800702816 0.766364891629565 1 1 1 + 29 0.340610735852438 0.673971160561623 0.016262398920099 1 1 1 + 29 0.504862811799381 0.832587453566823 0.014135666165063 1 1 1 + 29 0.494826597352872 0.668337099899366 0.259565279376168 1 1 1 + 29 0.335524257134081 0.838452607638609 0.263559474092362 1 1 1 + 29 0.339265342316843 0.658894265987348 0.512698667925641 1 1 1 + 29 0.495952497461407 0.838988199797075 0.494541806355823 1 1 1 + 29 0.492827884018227 0.659976680770119 0.763693269658321 1 1 1 + 29 0.343007694525937 0.834729803253714 0.756046621235289 1 1 1 + 29 0.660285034783714 0.002016713737315 -0.013920507454560 1 1 1 + 29 0.833832539294243 0.162752494298718 0.007457956787337 1 1 1 + 29 0.827210447586766 0.005336030354826 0.236545681046942 1 1 1 + 29 0.656589100271986 0.166425835112191 0.244769129214476 1 1 1 + 29 0.672409413793065 0.005435051734242 0.493560554242634 1 1 1 + 29 0.829985811754184 0.168492276614509 0.501470455625283 1 1 1 + 29 0.823411020484030 -0.008198337644066 0.743758074895655 1 1 1 + 29 0.669949992424785 0.176003292055236 0.759400093502556 1 1 1 + 29 0.674588819083029 0.328039231150269 0.001336269048714 1 1 1 + 29 0.843376438341731 0.498267675310028 0.009982746583472 1 1 1 + 29 0.822401506768258 0.326267321240335 0.244803891525111 1 1 1 + 29 0.660467682743652 0.505155935037686 0.240056150255956 1 1 1 + 29 0.659759289673489 0.340973267488385 0.513592486253358 1 1 1 + 29 0.837426186379250 0.498122182141737 0.490611567711557 1 1 1 + 29 0.837973634018837 0.340696708270786 0.754315413731618 1 1 1 + 29 0.664476094278476 0.507356676425208 0.737627306848101 1 1 1 + 29 0.674351635803090 0.665450452842544 -0.010758416943817 1 1 1 + 29 0.834193932796987 0.836821448329863 0.011927463318223 1 1 1 + 29 0.830608981491871 0.674037202628493 0.245825414725498 1 1 1 + 29 0.660986335020533 0.839790593398465 0.259871689495160 1 1 1 + 29 0.675013198267214 0.660627382452729 0.495473392506964 1 1 1 + 29 0.839457028925796 0.823767405347188 0.498464251729022 1 1 1 + 29 0.831290092599077 0.671824143165450 0.759761183897714 1 1 1 + 29 0.667306274026516 0.838261296191135 0.759841829385474 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.341852038917091 -0.129091001875583 0.680346225793698 + 29 -0.099261364313532 0.946056792490933 -0.381948863158615 + 29 -0.781334936098140 -0.186073528109097 0.177710907613455 + 29 0.661705794524031 -0.711819286942618 0.646201285059761 + 29 -0.211212401320976 0.304390734432741 -0.800596580722028 + 29 -0.600394715223813 -0.204919355746756 -0.501982397945590 + 29 0.490699328009628 -0.211775115722127 -0.708727734879075 + 29 0.485785639414130 0.404145510179352 -0.636594140705121 + 29 -0.130261657225311 -0.261267355407492 -0.147076941351296 + 29 -0.637796909120763 -0.463916192942557 0.593525148266591 + 29 1.003363843340732 -0.003416118883530 0.359436142399551 + 29 0.341250524302937 0.463148542171151 -0.002746111766809 + 29 0.158598723597124 0.262784090447629 0.818487825703877 + 29 -0.453659915703339 -0.535118456876716 0.184000887348489 + 29 0.431476458957270 0.321882446814435 -0.379806909882718 + 29 -0.766697287510428 -0.834063606747655 -0.267695039029247 + 29 0.058351507729106 0.611687772320064 -0.483477728533076 + 29 -0.472073591084775 -0.605320431825477 -0.270916689096257 + 29 0.202431829308856 -0.195308786699941 0.402451693260834 + 29 -0.603642262927090 0.064003847359164 0.299032823264389 + 29 -0.369916502762227 -0.143351192759354 0.097935381902796 + 29 0.626581607818974 0.327518492815659 -0.529854921388249 + 29 -0.791789703617142 0.004729602917762 0.384629051762731 + 29 -0.333753600483357 0.173734308214685 -0.518327860011561 + 29 0.449637368544480 0.729289257349019 0.092494354045879 + 29 0.710839902900931 -0.637645472591028 -0.628680473567468 + 29 0.651895448885940 -1.090756676760745 -0.660832023263982 + 29 -0.678501366559071 0.570661885797453 0.227480421683599 + 29 0.014127694294572 -0.251452817446825 0.207844338911411 + 29 0.751098852227302 0.295908737140536 -0.437505537250946 + 29 0.437079851961828 -0.608518960427272 -0.382887491332470 + 29 0.020905608412413 -0.681705762818434 0.462041901901281 + 29 -0.636211035130421 -0.704073340352402 0.620307741103549 + 29 0.175259140589305 -0.418165373978023 0.346714937713873 + 29 0.411174216719357 0.045944245774183 -0.647976843684762 + 29 -0.095429345851878 0.130605072715979 0.516481986255107 + 29 0.105098174006523 0.846862592755774 -0.603929463405932 + 29 -0.602376623122631 -0.989777308000061 0.650930677183384 + 29 0.564054336911976 0.612790492087697 -0.330013345624342 + 29 0.771461852469588 -0.107682326507759 -0.190748124512580 + 29 0.794001836000321 0.465108781041672 0.402932039885340 + 29 0.272491549012817 0.169746967252677 0.776768614074038 + 29 -0.632055927707117 0.224889954950664 -0.062061482322280 + 29 0.270219587141929 0.205083134596695 0.849479225814320 + 29 0.582089389501400 -0.466350315342943 -0.074259244281948 + 29 -0.631552791547771 0.687399307384857 -0.551457950780596 + 29 -0.775980916553514 -0.565593075680834 0.288176474350822 + 29 0.485032748285178 0.101982178908338 -0.116819511811073 + 29 -0.720815346052014 0.171688912166879 -0.631868742840909 + 29 -0.185600009281402 -0.005282109413665 0.716199924668801 + 29 -0.061700251147508 0.250518612269483 -0.717100773517020 + 29 -0.721083540829593 0.143300448568010 -0.018402384372675 + 29 0.277952111847869 0.306778783607666 -0.187937773410990 + 29 0.009774336429004 -0.339763092949766 0.034841791722628 + 29 -0.856641010669337 -0.795593634249343 -0.227966756880103 + 29 -0.277578851622606 0.544373428394957 0.890636517578015 + 29 0.404603993675493 -0.843864813729680 0.305844765954214 + 29 0.601729159608668 -0.233360518911968 -0.007403026200551 + 29 -0.682594198571950 -0.426602881030648 -0.770469714980345 + 29 -0.597144089619868 0.324615611784187 -0.528997482106166 + 29 -0.873029630710405 0.320953147750027 0.862807467842304 + 29 0.439679170271906 0.072005912625167 0.006823886341243 + 29 0.719942541027627 0.748211320069411 0.155316636108227 + 29 -0.445538521674038 0.333004143048989 -0.848421672126526 + 29 0.672625612618465 -0.035951148752092 -0.643139993818257 + 29 0.347148258431709 -0.109087904902247 0.580219534053901 + 29 -0.096152873615519 0.758517849566810 -0.005509529416870 + 29 -0.863306347693624 0.746031700682512 0.265581209690015 + 29 0.775113385696380 -0.535993475009338 -0.138225295391755 + 29 0.952116222131228 -0.706138042633908 -0.081407856873215 + 29 -0.369497655109820 0.354245066156550 0.435143118694600 + 29 0.250658215968033 0.981070562665658 0.788860882153820 + Velocity (bohr/fs) + 29 -0.000478610009340 -0.000532857739803 -0.001617768644268 + 29 -0.006945838972708 0.002264930018762 -0.004998274502520 + 29 -0.002719529960705 -0.007803007696179 -0.003579561648598 + 29 0.003560655746118 0.002623591097018 0.002859245989197 + 29 -0.011977796765816 -0.001908017424288 -0.005215595818196 + 29 -0.000252560061697 -0.006053345234141 0.001469056021167 + 29 0.003567296423099 -0.004729638706550 -0.003795532394109 + 29 0.001462839850301 -0.003808105270443 -0.005450750954000 + 29 -0.001961353899282 -0.009986215512622 0.006992842906526 + 29 -0.008454882557991 -0.008324639209992 0.007199254925673 + 29 -0.000734189981651 0.001303104597250 0.012872847128776 + 29 0.002800960556349 0.005704882192334 0.005186939784828 + 29 0.000246249168746 -0.000609247626145 -0.000273434553730 + 29 -0.001943683511353 0.001157922926659 0.011070619818672 + 29 0.012020872107915 -0.000642903421354 -0.003903764746053 + 29 -0.003831871926453 -0.004194425711105 0.005403202257969 + 29 -0.003826262487491 0.006056778043648 -0.001141839547574 + 29 -0.001693096669815 -0.002116874311685 -0.001173432432852 + 29 0.004541049103923 0.001244638541875 0.009477337647475 + 29 -0.000474363013889 -0.005091793384618 0.005546098557228 + 29 -0.000281115463094 -0.004268748082977 0.007851056877743 + 29 0.007337103167186 -0.002776436687758 0.002397545673141 + 29 -0.005843279832197 -0.008189043308955 0.006429608766436 + 29 0.000206144950776 0.009982310803963 -0.008226858105705 + 29 0.000974351387637 0.005994345106726 0.006771934012389 + 29 0.002487461837458 -0.003053680599981 -0.010188406957660 + 29 0.002739973575261 0.002365785347382 -0.003257356266018 + 29 -0.003782354885318 -0.002822804710593 0.008867576780048 + 29 0.006557125474617 0.006973968228199 -0.002702634970629 + 29 0.005034032959618 0.004513882439043 -0.001831888456501 + 29 0.007363622151087 -0.002280434058943 -0.010818101080598 + 29 0.005950171234350 -0.004500929156572 -0.002898303742957 + 29 -0.001803474729231 -0.008341392268323 0.006032596309055 + 29 0.000487444135044 -0.003462268218963 0.005847807433194 + 29 0.002533477691027 -0.002750163057584 -0.009291984632898 + 29 -0.000616219416790 0.001942812518351 0.002115642762111 + 29 0.007617285029384 0.000918291146856 0.000530514423267 + 29 -0.002912236029668 -0.003315453090087 0.000949311669196 + 29 0.000732588805224 0.000975587882449 0.010824113273801 + 29 -0.000932860235284 -0.003524213515451 0.016914855294799 + 29 0.001891897326247 0.005352514522773 0.010654915423122 + 29 0.003479255699191 -0.002747585893658 0.004636928901999 + 29 -0.000279336596816 -0.000375332467485 0.009104987172660 + 29 -0.000868319426435 0.005290683228970 0.003814687778275 + 29 0.002387185606816 -0.006460939523914 0.011981822920880 + 29 0.001251560560476 0.000884324165874 0.001219081277086 + 29 -0.001883767644336 -0.002677431847985 0.008823836660266 + 29 0.008474165632467 0.000044761356668 0.006887593492244 + 29 -0.001409861335722 0.001299785183776 -0.006380137284062 + 29 0.003000596282447 -0.005990669586696 -0.000248830689513 + 29 -0.009020107201683 0.004406435425084 -0.005505270596066 + 29 -0.007337929204965 -0.002050753637466 -0.003383717916468 + 29 0.005764471372057 0.004440911382795 -0.004108946885610 + 29 -0.005463156059404 0.005945740845382 0.001217194584137 + 29 -0.004922545786297 -0.003349937671327 -0.003293991480222 + 29 0.007628710755419 0.007802214691769 0.000205581038712 + 29 0.006770750503626 0.001081421567364 -0.002610911444475 + 29 0.007569598397418 0.000536986049072 0.008468539709932 + 29 -0.007756528341585 -0.005222030646538 0.003549295388778 + 29 -0.003215305545765 0.004206421135326 -0.004072990157655 + 29 -0.000178929441714 0.007191093249891 0.003838610739704 + 29 0.001358662482977 -0.003234774621272 -0.009225468351879 + 29 -0.001428974896031 0.002527721496206 0.002595555178048 + 29 0.001784203935932 0.006955231710575 -0.002648992834356 + 29 0.004000654650364 -0.001164004119903 -0.003729351718902 + 29 -0.002077463640383 0.005870253121372 0.005906855010358 + 29 -0.003007912533634 0.002964512244726 -0.004182504663455 + 29 0.001114417865208 0.001585089941599 0.006518841183459 + 29 0.002965046828184 -0.002736108646600 -0.002633691575925 + 29 -0.000704649850352 -0.005565609309511 -0.001077888923764 + 29 0.000262402528211 0.003181775367844 0.005187740683468 + 29 -0.001835325058339 -0.002603640361196 0.001099037051146 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459066E+06 + 29 0.1661414786E+03 -0.1678722612E+04 0.1899812291E+02 + 29 0.1662072396E+03 -0.1678572603E+04 0.1900011910E+02 + 29 0.1661855075E+03 -0.1678480901E+04 0.1900012038E+02 + 29 0.1662207353E+03 -0.1678359962E+04 0.1900146470E+02 + 29 0.1662391104E+03 -0.1678337941E+04 0.1900080191E+02 + 29 0.1662502838E+03 -0.1678200464E+04 0.1900258178E+02 + 29 0.1661581443E+03 -0.1678676880E+04 0.1900117213E+02 + 29 0.1661675801E+03 -0.1678838063E+04 0.1899601102E+02 + 29 0.1661976804E+03 -0.1678504862E+04 0.1899895485E+02 + 29 0.1661594354E+03 -0.1679018543E+04 0.1899494519E+02 + 29 0.1662491127E+03 -0.1678195475E+04 0.1900252552E+02 + 29 0.1661988759E+03 -0.1678574760E+04 0.1900044616E+02 + 29 0.1662013192E+03 -0.1678313238E+04 0.1900076534E+02 + 29 0.1662050823E+03 -0.1678233330E+04 0.1900167921E+02 + 29 0.1661923625E+03 -0.1678524308E+04 0.1899857119E+02 + 29 0.1662790638E+03 -0.1678257778E+04 0.1900284074E+02 + 29 0.1662360115E+03 -0.1678402817E+04 0.1900089737E+02 + 29 0.1661275655E+03 -0.1678700574E+04 0.1900131471E+02 + 29 0.1661526504E+03 -0.1678725394E+04 0.1899737460E+02 + 29 0.1662286262E+03 -0.1678340725E+04 0.1899911784E+02 + 29 0.1662010822E+03 -0.1678364091E+04 0.1899973812E+02 + 29 0.1662086151E+03 -0.1678688855E+04 0.1899710796E+02 + 29 0.1661490299E+03 -0.1678932550E+04 0.1899759624E+02 + 29 0.1661568087E+03 -0.1678445620E+04 0.1900087182E+02 + 29 0.1661475927E+03 -0.1679006531E+04 0.1899412302E+02 + 29 0.1662501639E+03 -0.1678226071E+04 0.1900259491E+02 + 29 0.1662871307E+03 -0.1678142622E+04 0.1900216462E+02 + 29 0.1661975663E+03 -0.1678661469E+04 0.1899769415E+02 + 29 0.1662037847E+03 -0.1678135216E+04 0.1900386190E+02 + 29 0.1661339912E+03 -0.1678758797E+04 0.1899674730E+02 + 29 0.1662371334E+03 -0.1678242454E+04 0.1900094377E+02 + 29 0.1661408803E+03 -0.1678685638E+04 0.1899901746E+02 + 29 0.1661832691E+03 -0.1678532348E+04 0.1900103861E+02 + 29 0.1662007120E+03 -0.1678306558E+04 0.1900375608E+02 + 29 0.1661901116E+03 -0.1678435318E+04 0.1899884170E+02 + 29 0.1662006868E+03 -0.1678423356E+04 0.1899870723E+02 + 29 0.1662713830E+03 -0.1678459581E+04 0.1899863302E+02 + 29 0.1663281808E+03 -0.1678190501E+04 0.1900269033E+02 + 29 0.1662115123E+03 -0.1678330589E+04 0.1899934298E+02 + 29 0.1661722761E+03 -0.1678393562E+04 0.1900054306E+02 + 29 0.1661814686E+03 -0.1678533788E+04 0.1900190280E+02 + 29 0.1662290138E+03 -0.1678335329E+04 0.1900011139E+02 + 29 0.1661898772E+03 -0.1678480533E+04 0.1899839535E+02 + 29 0.1662486292E+03 -0.1678238887E+04 0.1900223337E+02 + 29 0.1661838396E+03 -0.1678549502E+04 0.1899870509E+02 + 29 0.1662380018E+03 -0.1678357866E+04 0.1900106093E+02 + 29 0.1661878895E+03 -0.1678474938E+04 0.1900056147E+02 + 29 0.1661440316E+03 -0.1678737621E+04 0.1899742992E+02 + 29 0.1662892758E+03 -0.1677978025E+04 0.1900215053E+02 + 29 0.1662094104E+03 -0.1678461565E+04 0.1899929959E+02 + 29 0.1662334258E+03 -0.1678411567E+04 0.1899818554E+02 + 29 0.1662501298E+03 -0.1678130108E+04 0.1900258877E+02 + 29 0.1661923248E+03 -0.1678312855E+04 0.1899996917E+02 + 29 0.1661104072E+03 -0.1678674806E+04 0.1899835198E+02 + 29 0.1661712005E+03 -0.1678507884E+04 0.1900002018E+02 + 29 0.1662218297E+03 -0.1678241031E+04 0.1900225541E+02 + 29 0.1662601570E+03 -0.1678119950E+04 0.1900166085E+02 + 29 0.1661434036E+03 -0.1678527085E+04 0.1899900835E+02 + 29 0.1661771637E+03 -0.1678783692E+04 0.1899838871E+02 + 29 0.1661395226E+03 -0.1678547310E+04 0.1900110428E+02 + 29 0.1662199857E+03 -0.1678420340E+04 0.1899957767E+02 + 29 0.1661574247E+03 -0.1678542891E+04 0.1899811722E+02 + 29 0.1662114921E+03 -0.1678329383E+04 0.1900288787E+02 + 29 0.1662246593E+03 -0.1678522271E+04 0.1899860136E+02 + 29 0.1661848698E+03 -0.1678514003E+04 0.1899972232E+02 + 29 0.1662240347E+03 -0.1678331058E+04 0.1899976340E+02 + 29 0.1662047716E+03 -0.1678129706E+04 0.1900379063E+02 + 29 0.1662066932E+03 -0.1678435118E+04 0.1899928538E+02 + 29 0.1661555467E+03 -0.1678800683E+04 0.1899727613E+02 + 29 0.1662457288E+03 -0.1678179010E+04 0.1900349329E+02 + 29 0.1662255478E+03 -0.1678472373E+04 0.1899857316E+02 + 29 0.1662135853E+03 -0.1678495082E+04 0.1899964603E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3600000000E+02, Etot,Ep,Ek (eV) = -0.3576726445E+06 -0.3576792237E+06 0.6579214126E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3600000000E+02 0.70693E+03 0.50000E+03 0.37204E+03 0.10000E+03 0.13393E+05 + TOTAL MOMENTUM + 0.19137E+01 -0.18073E+01 0.80800E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1136616994E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.727149E+03 -0.160615E+01 0.424241E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.160615E+01 0.727011E+03 -0.280141E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.423948E-01 -0.280131E+00 0.727876E+03 + Pressure Internal(Hartree/bohr^3) + -0.4632590998E-02 0.1023260507E-04 -0.2701860123E-06 + 0.1023260507E-04 -0.4631712150E-02 0.1784718203E-05 + -0.2701860123E-06 0.1784718203E-05 -0.4637219427E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997087926339191 0.998341118384517 0.006496358136710 1 1 1 + 29 0.161346308752636 0.174976280415297 0.989846915276142 1 1 1 + 29 0.158400939651300 0.992772715762853 0.248833784215129 1 1 1 + 29 0.007231855464381 0.162674973250891 0.260453797760999 1 1 1 + 29 0.988993387168384 0.001472594385787 0.484157624848446 1 1 1 + 29 0.161681923330167 0.159853355193709 0.496471606572733 1 1 1 + 29 0.173808966890748 0.994817877638912 0.738027147853793 1 1 1 + 29 0.004538886386272 0.166997832546137 0.736420261502403 1 1 1 + 29 0.996547446827601 0.324076636055511 0.006094378084476 1 1 1 + 29 0.155349466208899 0.489732777310447 0.014966539996783 1 1 1 + 29 0.173967001312989 0.334401738585356 0.269025643524180 1 1 1 + 29 0.005117698565755 0.508317254692026 0.256600409508143 1 1 1 + 29 0.001444096610135 0.334781406251290 0.509948126573065 1 1 1 + 29 0.162337200950954 0.496910255361159 0.514503814264927 1 1 1 + 29 0.178726341338577 0.334386642743779 0.741549174302589 1 1 1 + 29 0.991582262356138 0.490409036605470 0.753390655479738 1 1 1 + 29 0.997239141840273 0.676125037547657 0.993541027961649 1 1 1 + 29 0.161713068497270 0.827122680549105 0.995241346169569 1 1 1 + 29 0.171748478507343 0.666051328344972 0.265880628004102 1 1 1 + 29 0.995378087232802 0.829933302710247 0.259268657521210 1 1 1 + 29 0.996688469608013 0.662439614364458 0.510602481419939 1 1 1 + 29 0.177412810263271 0.833806378034013 0.497943337914008 1 1 1 + 29 0.156157868402239 0.660429106135033 0.762591585867512 1 1 1 + 29 0.997971757129015 0.841523070610226 0.735595615239995 1 1 1 + 29 0.337197193753541 0.010137341828795 0.008721956935145 1 1 1 + 29 0.507454350888319 0.159682551259291 0.981080209320686 1 1 1 + 29 0.507024030104641 0.993519123818790 0.239320432449330 1 1 1 + 29 0.325039336003772 0.169162780972030 0.262451856117976 1 1 1 + 29 0.338391784682920 0.002585008868755 0.499704331858287 1 1 1 + 29 0.509709471041555 0.172751499281649 0.493872967715321 1 1 1 + 29 0.509134766604919 0.994509362914770 0.733365217641877 1 1 1 + 29 0.337714679033152 0.157995135359331 0.752310252152673 1 1 1 + 29 0.326664402233981 0.321410974689668 0.014487834201694 1 1 1 + 29 0.501488026541099 0.495148237264423 0.010510460185783 1 1 1 + 29 0.505031209295685 0.331294473687078 0.232976423963282 1 1 1 + 29 0.331864913674546 0.502139922662349 0.258168300856913 1 1 1 + 29 0.340067695544652 0.340391831802201 0.494109284837116 1 1 1 + 29 0.493450271566544 0.490383681097915 0.509595995434633 1 1 1 + 29 0.505138656194566 0.338960412344068 0.757929852182554 1 1 1 + 29 0.338601454393995 0.496603693926531 0.767676171868299 1 1 1 + 29 0.340702814447291 0.674244115036632 0.017082910461564 1 1 1 + 29 0.505040446915930 0.832444484232360 0.014486441661989 1 1 1 + 29 0.494816599701191 0.668316160130609 0.260270694130307 1 1 1 + 29 0.335477561089154 0.838724188542670 0.263845842507751 1 1 1 + 29 0.339384460047266 0.658564122357624 0.513626889697653 1 1 1 + 29 0.496021494869545 0.839029029752163 0.494641948863736 1 1 1 + 29 0.492736099004915 0.659842470243101 0.764373250912928 1 1 1 + 29 0.343441595699068 0.834731400398735 0.756580974399778 1 1 1 + 29 0.660217319156643 0.002082586501864 0.985592266533289 1 1 1 + 29 0.833988675455880 0.162443395902050 0.007431188885065 1 1 1 + 29 0.826745415992820 0.005561664088954 0.236127066808049 1 1 1 + 29 0.656215481634028 0.166319009083540 0.244507408147239 1 1 1 + 29 0.672704934271733 0.005662071370027 0.493244474516763 1 1 1 + 29 0.829703829314557 0.168801467788160 0.501564306374306 1 1 1 + 29 0.823162989682384 0.991634355924307 0.743505495730242 1 1 1 + 29 0.670345595001228 0.176402103998886 0.759406670492625 1 1 1 + 29 0.674935381318179 0.328100932577500 0.001130967616265 1 1 1 + 29 0.843762845823741 0.498297016049326 0.010638324691645 1 1 1 + 29 0.822006018274788 0.326000831013560 0.245086698111754 1 1 1 + 29 0.660305936912238 0.505370729674413 0.239746428793472 1 1 1 + 29 0.659756157270934 0.341342105149293 0.513880566696824 1 1 1 + 29 0.837493224622504 0.497954755534690 0.489897406221049 1 1 1 + 29 0.837894863854352 0.340821917162186 0.754514692530870 1 1 1 + 29 0.664571277680202 0.507713258756797 0.737431157027190 1 1 1 + 29 0.674553380369431 0.665390638205624 0.988959657117326 1 1 1 + 29 0.834084303939526 0.837125132134253 0.012378596694665 1 1 1 + 29 0.830454436721051 0.674184879120866 0.245501729066588 1 1 1 + 29 0.661049875009284 0.839867175096250 0.260373491276422 1 1 1 + 29 0.675160786373586 0.660489937192476 0.495270982635356 1 1 1 + 29 0.839414013496655 0.823485138932374 0.498381671938231 1 1 1 + 29 0.831306215406558 0.671985856159351 0.760158175530230 1 1 1 + 29 0.667209814483595 0.838120085202334 0.759918630454164 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002912073660809 -0.001658881615484 0.006496358136710 1 1 1 + 29 0.161346308752636 0.174976280415297 -0.010153084723858 1 1 1 + 29 0.158400939651301 -0.007227284237148 0.248833784215128 1 1 1 + 29 0.007231855464381 0.162674973250891 0.260453797760999 1 1 1 + 29 -0.011006612831615 0.001472594385787 0.484157624848446 1 1 1 + 29 0.161681923330167 0.159853355193710 0.496471606572733 1 1 1 + 29 0.173808966890747 -0.005182122361088 0.738027147853794 1 1 1 + 29 0.004538886386272 0.166997832546137 0.736420261502403 1 1 1 + 29 -0.003452553172398 0.324076636055512 0.006094378084476 1 1 1 + 29 0.155349466208899 0.489732777310447 0.014966539996783 1 1 1 + 29 0.173967001312989 0.334401738585356 0.269025643524180 1 1 1 + 29 0.005117698565756 0.508317254692026 0.256600409508144 1 1 1 + 29 0.001444096610134 0.334781406251289 0.509948126573065 1 1 1 + 29 0.162337200950954 0.496910255361158 0.514503814264926 1 1 1 + 29 0.178726341338578 0.334386642743778 0.741549174302588 1 1 1 + 29 -0.008417737643861 0.490409036605469 0.753390655479739 1 1 1 + 29 -0.002760858159727 0.676125037547656 -0.006458972038350 1 1 1 + 29 0.161713068497270 0.827122680549105 -0.004758653830431 1 1 1 + 29 0.171748478507343 0.666051328344972 0.265880628004102 1 1 1 + 29 -0.004621912767197 0.829933302710247 0.259268657521210 1 1 1 + 29 -0.003311530391987 0.662439614364458 0.510602481419938 1 1 1 + 29 0.177412810263271 0.833806378034013 0.497943337914007 1 1 1 + 29 0.156157868402239 0.660429106135033 0.762591585867512 1 1 1 + 29 -0.002028242870985 0.841523070610226 0.735595615239995 1 1 1 + 29 0.337197193753540 0.010137341828796 0.008721956935145 1 1 1 + 29 0.507454350888320 0.159682551259291 -0.018919790679314 1 1 1 + 29 0.507024030104641 -0.006480876181210 0.239320432449330 1 1 1 + 29 0.325039336003772 0.169162780972031 0.262451856117975 1 1 1 + 29 0.338391784682919 0.002585008868755 0.499704331858287 1 1 1 + 29 0.509709471041555 0.172751499281649 0.493872967715321 1 1 1 + 29 0.509134766604920 -0.005490637085230 0.733365217641878 1 1 1 + 29 0.337714679033152 0.157995135359331 0.752310252152674 1 1 1 + 29 0.326664402233981 0.321410974689668 0.014487834201695 1 1 1 + 29 0.501488026541098 0.495148237264423 0.010510460185783 1 1 1 + 29 0.505031209295685 0.331294473687078 0.232976423963282 1 1 1 + 29 0.331864913674545 0.502139922662349 0.258168300856912 1 1 1 + 29 0.340067695544651 0.340391831802200 0.494109284837116 1 1 1 + 29 0.493450271566544 0.490383681097915 0.509595995434633 1 1 1 + 29 0.505138656194566 0.338960412344068 0.757929852182554 1 1 1 + 29 0.338601454393995 0.496603693926531 0.767676171868300 1 1 1 + 29 0.340702814447291 0.674244115036632 0.017082910461564 1 1 1 + 29 0.505040446915930 0.832444484232359 0.014486441661989 1 1 1 + 29 0.494816599701191 0.668316160130608 0.260270694130308 1 1 1 + 29 0.335477561089155 0.838724188542671 0.263845842507751 1 1 1 + 29 0.339384460047266 0.658564122357623 0.513626889697653 1 1 1 + 29 0.496021494869545 0.839029029752163 0.494641948863736 1 1 1 + 29 0.492736099004915 0.659842470243100 0.764373250912927 1 1 1 + 29 0.343441595699068 0.834731400398735 0.756580974399778 1 1 1 + 29 0.660217319156643 0.002082586501863 -0.014407733466711 1 1 1 + 29 0.833988675455880 0.162443395902049 0.007431188885065 1 1 1 + 29 0.826745415992820 0.005561664088954 0.236127066808049 1 1 1 + 29 0.656215481634028 0.166319009083540 0.244507408147239 1 1 1 + 29 0.672704934271733 0.005662071370027 0.493244474516763 1 1 1 + 29 0.829703829314557 0.168801467788160 0.501564306374307 1 1 1 + 29 0.823162989682384 -0.008365644075692 0.743505495730241 1 1 1 + 29 0.670345595001228 0.176402103998885 0.759406670492625 1 1 1 + 29 0.674935381318179 0.328100932577500 0.001130967616265 1 1 1 + 29 0.843762845823742 0.498297016049326 0.010638324691645 1 1 1 + 29 0.822006018274788 0.326000831013561 0.245086698111754 1 1 1 + 29 0.660305936912238 0.505370729674413 0.239746428793472 1 1 1 + 29 0.659756157270934 0.341342105149293 0.513880566696823 1 1 1 + 29 0.837493224622504 0.497954755534689 0.489897406221048 1 1 1 + 29 0.837894863854352 0.340821917162186 0.754514692530871 1 1 1 + 29 0.664571277680203 0.507713258756798 0.737431157027190 1 1 1 + 29 0.674553380369431 0.665390638205624 -0.011040342882674 1 1 1 + 29 0.834084303939526 0.837125132134252 0.012378596694666 1 1 1 + 29 0.830454436721052 0.674184879120867 0.245501729066588 1 1 1 + 29 0.661049875009284 0.839867175096250 0.260373491276422 1 1 1 + 29 0.675160786373586 0.660489937192476 0.495270982635356 1 1 1 + 29 0.839414013496654 0.823485138932375 0.498381671938231 1 1 1 + 29 0.831306215406559 0.671985856159351 0.760158175530229 1 1 1 + 29 0.667209814483595 0.838120085202334 0.759918630454164 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.343393532785663 -0.122614936157400 0.666132295738976 + 29 -0.130646320639606 0.962344744346078 -0.386142996070476 + 29 -0.771271688914201 -0.208856477068303 0.156851558756551 + 29 0.672536957395331 -0.683814092687111 0.643753966639399 + 29 -0.230148373664603 0.279992039829663 -0.791913491881782 + 29 -0.589978354700994 -0.200689961319705 -0.506635167153386 + 29 0.478130185884232 -0.222494208785303 -0.721167163724676 + 29 0.497585704614105 0.394832458079365 -0.641331017610227 + 29 -0.111877200119080 -0.290147233780055 -0.128748065548387 + 29 -0.655449952226094 -0.473568061416718 0.608649335187190 + 29 0.987458528642895 0.001195843915608 0.386458746529098 + 29 0.335231267738932 0.467602378081857 -0.000278838756342 + 29 0.161136546458908 0.261322334967021 0.792863717979825 + 29 -0.467118726277511 -0.526861446537633 0.212590514052957 + 29 0.466755996494043 0.341072063361751 -0.390930906351713 + 29 -0.771995380753404 -0.831805858670785 -0.257111787313630 + 29 0.053801191261277 0.617300946435611 -0.492248300344937 + 29 -0.475384765331927 -0.606699153207182 -0.267148942371985 + 29 0.209241458858458 -0.187593885975023 0.412693141044404 + 29 -0.607407472390501 0.054490941275440 0.316451502529595 + 29 -0.360247258474982 -0.156646892079009 0.109627594665132 + 29 0.626749698189862 0.319648598798919 -0.542893877413058 + 29 -0.799863927348162 -0.011772945147075 0.374320860380148 + 29 -0.339025997149006 0.214598272315828 -0.546798466452644 + 29 0.458127383475260 0.736371979494982 0.108166893561043 + 29 0.706502539815097 -0.640641624985279 -0.648975078578617 + 29 0.656939602720473 -1.075306776370642 -0.673326985675687 + 29 -0.680471177366789 0.549583782518566 0.253406860432174 + 29 0.029738633285193 -0.212638908902370 0.192849562562451 + 29 0.751331482744234 0.292777003366537 -0.451753256598214 + 29 0.445472286282939 -0.627784108391467 -0.404079022784982 + 29 0.039847545195356 -0.688043192083907 0.449251337372592 + 29 -0.622973329963577 -0.709122593006927 0.622093117600097 + 29 0.181113734930326 -0.443589863367646 0.357492433732038 + 29 0.410499660565644 0.045799142309073 -0.674596345617676 + 29 -0.087123798991187 0.144672818179726 0.514758011183406 + 29 0.118807757404741 0.843051690460451 -0.605782351015846 + 29 -0.613978821104828 -0.996498916734593 0.624969404171578 + 29 0.556048356003986 0.598935900326523 -0.287263210459793 + 29 0.764745954706136 -0.120518319544244 -0.161824952217006 + 29 0.798458361403995 0.477608452399738 0.418285724951837 + 29 0.270492022874259 0.163754019220157 0.770741003363975 + 29 -0.623090064202266 0.218356131743883 -0.054190585666253 + 29 0.246903212568807 0.217457615227699 0.855694468361755 + 29 0.590819473156969 -0.478190454898035 -0.060357303401177 + 29 -0.624288841760414 0.697183242762337 -0.538902809184335 + 29 -0.776174621686845 -0.555790915933449 0.288450276985672 + 29 0.502673714022823 0.088350843828347 -0.100977131709277 + 29 -0.716246070123796 0.179240542784102 -0.640178550081692 + 29 -0.175954982837433 -0.025552204000894 0.722163182438948 + 29 -0.098423536923694 0.254920347938381 -0.733706470153566 + 29 -0.748261668166419 0.128987195914882 -0.002148259668391 + 29 0.297812822623381 0.314136155812129 -0.197676648871026 + 29 -0.013669013272936 -0.328375699162576 0.041222592104744 + 29 -0.864007175677634 -0.804134885145214 -0.231350647348447 + 29 -0.254424448298680 0.569185138522486 0.893308865265696 + 29 0.414298782194796 -0.842056085245176 0.289475153607335 + 29 0.612113520763533 -0.219371133364854 -0.000357688333695 + 29 -0.690975004551807 -0.430773500215623 -0.751779814915304 + 29 -0.613672442185015 0.339086213187317 -0.541569204618133 + 29 -0.860177012874499 0.333309942379851 0.870581140043918 + 29 0.441841873112572 0.066652594608888 -0.021618276723146 + 29 0.698821669821812 0.743346552053906 0.163092630116479 + 29 -0.438348436710242 0.352112360908000 -0.850239051755577 + 29 0.683273901291378 -0.036570389991719 -0.661567970508587 + 29 0.348114921050809 -0.098727506447223 0.600197688437433 + 29 -0.103978855650750 0.769745062339549 -0.021569547605251 + 29 -0.847935980256774 0.750573152456295 0.280031626609971 + 29 0.773747871987308 -0.540855040857387 -0.146737864959183 + 29 0.957204946375257 -0.709025429664521 -0.090727316318812 + 29 -0.379914850183849 0.353077244324728 0.452909631834803 + 29 0.247692558211220 0.985178358173850 0.794353370128074 + Velocity (bohr/fs) + 29 -0.000434527723048 -0.000561748952063 -0.002027403453569 + 29 -0.007787794236180 0.002259841724241 -0.005512234880262 + 29 -0.002826108206190 -0.008728024581903 -0.004082565174353 + 29 0.003806744364286 0.003167723895685 0.003023525406837 + 29 -0.013422864518747 -0.002238065129751 -0.005631255375941 + 29 -0.000102892906665 -0.006755811001109 0.001808382660942 + 29 0.003869956701468 -0.005260594532895 -0.004056688913843 + 29 0.001497561579495 -0.004410799098411 -0.005944083319072 + 29 -0.002172074313923 -0.011163029416417 0.007917867978848 + 29 -0.009325196727142 -0.009232769363130 0.007924916877413 + 29 -0.001130535070611 0.001467980608509 0.014384481184515 + 29 0.003051448073812 0.006283253949309 0.005842333571478 + 29 0.000228575660549 -0.000766111889673 -0.000553724803090 + 29 -0.002048665984532 0.001466103012346 0.012407970535066 + 29 0.013401696299374 -0.000825194496811 -0.004279122554086 + 29 -0.004081022943385 -0.004469957699256 0.006165485232683 + 29 -0.004326493712671 0.006634094655981 -0.001137196029676 + 29 -0.001762369412847 -0.002199304494505 -0.001239530387100 + 29 0.005051638906769 0.001460194334858 0.010549673362558 + 29 -0.000349548332397 -0.005752785015752 0.006152506149853 + 29 -0.000205245431428 -0.004761988422462 0.008810718120885 + 29 0.008072368132583 -0.003225711855009 0.002863890035401 + 29 -0.006338324956734 -0.009221964077900 0.007125691859936 + 29 0.000334786957640 0.011183505098426 -0.009103173773496 + 29 0.000958925383148 0.006527681067538 0.007596391743953 + 29 0.002585368466551 -0.003244290071531 -0.011279983744787 + 29 0.002886313417010 0.002994872850075 -0.003465161345195 + 29 -0.004052664682325 -0.003350088956619 0.009913901907886 + 29 0.007378374771249 0.007925324693738 -0.003104999192011 + 29 0.005440506407979 0.004994043919107 -0.001927562489245 + 29 0.008158787141042 -0.002379812482776 -0.012064026970486 + 29 0.006692207453624 -0.004860326585825 -0.003403251303791 + 29 -0.001839139687722 -0.009179081764945 0.006604813966313 + 29 0.000494637268420 -0.003767998110295 0.006478778376320 + 29 0.002728046472368 -0.003111407021801 -0.010263523175853 + 29 -0.000666183595951 0.002146137396577 0.002225490115200 + 29 0.008544936271022 0.000776492476597 0.000782006564965 + 29 -0.003094431782026 -0.003431132272601 0.000874575661313 + 29 0.000654250504277 0.000913957489576 0.012284974770847 + 29 -0.001284952315663 -0.003934395313076 0.019104395579966 + 29 0.001887895479698 0.005884569227124 0.011875012533944 + 29 0.003835749880243 -0.003145377546795 0.004986386206588 + 29 -0.000123171171915 -0.000490328382281 0.010272365337587 + 29 -0.001056830414804 0.005894268570123 0.004036277184629 + 29 0.002509712030119 -0.007132672124244 0.013515247641852 + 29 0.001601131837918 0.000784806115112 0.001539312237691 + 29 -0.001884886602585 -0.002844465028684 0.009850036638774 + 29 0.009393515900883 0.000021383407671 0.007790478636383 + 29 -0.001368696460930 0.001410379338179 -0.006991715732764 + 29 0.003434613284733 -0.006742382607135 -0.000499629956497 + 29 -0.010134614834890 0.004885726913337 -0.005979118781950 + 29 -0.008040351826959 -0.002351222983601 -0.003807830916968 + 29 0.006404509993000 0.004906943495949 -0.004568951535818 + 29 -0.006152371090485 0.006798388943615 0.001359283060403 + 29 -0.005281659440315 -0.003528927692050 -0.003639853993422 + 29 0.008673096660782 0.008617525544254 -0.000040550161392 + 29 0.007500764019403 0.001475106225167 -0.003031378676826 + 29 0.008340242370751 0.000673840008762 0.009539009207392 + 29 -0.008526413509793 -0.005750625984083 0.004229624472795 + 29 -0.003436613373245 0.004636319284655 -0.004423985144101 + 29 0.000062828219872 0.007999292623129 0.004058917429600 + 29 0.001395764490895 -0.003664363926532 -0.010388071824357 + 29 -0.001825796617851 0.002619392130934 0.002874720606503 + 29 0.002144298908349 0.007728944077235 -0.002724388353939 + 29 0.004298996914522 -0.001299916824718 -0.004001245520390 + 29 -0.002445818169234 0.006643160756780 0.006472649660985 + 29 -0.003357184340331 0.003105736268038 -0.004706481283653 + 29 0.001516130870769 0.001556968802835 0.007258729639149 + 29 0.003103196671966 -0.002917343285130 -0.002922773553664 + 29 -0.001084834394698 -0.006052512624899 -0.001187735070589 + 29 0.000409836058826 0.003475642897105 0.005707327587219 + 29 -0.002143072532083 -0.003232284885802 0.000996334372339 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459069E+06 + 29 0.1661419711E+03 -0.1678736683E+04 0.1899807527E+02 + 29 0.1662098304E+03 -0.1678572440E+04 0.1900003378E+02 + 29 0.1661849203E+03 -0.1678487956E+04 0.1900009929E+02 + 29 0.1662204551E+03 -0.1678359808E+04 0.1900147913E+02 + 29 0.1662388359E+03 -0.1678323969E+04 0.1900070660E+02 + 29 0.1662535455E+03 -0.1678194825E+04 0.1900272591E+02 + 29 0.1661590851E+03 -0.1678681123E+04 0.1900124073E+02 + 29 0.1661694611E+03 -0.1678860850E+04 0.1899587004E+02 + 29 0.1662016086E+03 -0.1678537306E+04 0.1899915127E+02 + 29 0.1661616067E+03 -0.1679029519E+04 0.1899477692E+02 + 29 0.1662484566E+03 -0.1678170499E+04 0.1900239345E+02 + 29 0.1662034127E+03 -0.1678571026E+04 0.1900052744E+02 + 29 0.1662007064E+03 -0.1678325278E+04 0.1900082505E+02 + 29 0.1662085795E+03 -0.1678237271E+04 0.1900184517E+02 + 29 0.1661959078E+03 -0.1678557591E+04 0.1899865153E+02 + 29 0.1662798366E+03 -0.1678241123E+04 0.1900275296E+02 + 29 0.1662391992E+03 -0.1678402764E+04 0.1900092368E+02 + 29 0.1661277273E+03 -0.1678703096E+04 0.1900136236E+02 + 29 0.1661540608E+03 -0.1678721131E+04 0.1899726967E+02 + 29 0.1662304121E+03 -0.1678363648E+04 0.1899910307E+02 + 29 0.1662027606E+03 -0.1678377622E+04 0.1899980267E+02 + 29 0.1662115507E+03 -0.1678692541E+04 0.1899701035E+02 + 29 0.1661519569E+03 -0.1678937540E+04 0.1899754321E+02 + 29 0.1661576247E+03 -0.1678440127E+04 0.1900080942E+02 + 29 0.1661495080E+03 -0.1679025150E+04 0.1899393718E+02 + 29 0.1662533029E+03 -0.1678192002E+04 0.1900261442E+02 + 29 0.1662879366E+03 -0.1678120544E+04 0.1900197170E+02 + 29 0.1662013018E+03 -0.1678655806E+04 0.1899768666E+02 + 29 0.1662064154E+03 -0.1678135826E+04 0.1900410230E+02 + 29 0.1661351866E+03 -0.1678765018E+04 0.1899666977E+02 + 29 0.1662412142E+03 -0.1678247078E+04 0.1900105136E+02 + 29 0.1661411426E+03 -0.1678681601E+04 0.1899906760E+02 + 29 0.1661825506E+03 -0.1678520849E+04 0.1900097289E+02 + 29 0.1662067209E+03 -0.1678304809E+04 0.1900404182E+02 + 29 0.1661927766E+03 -0.1678430188E+04 0.1899870990E+02 + 29 0.1662009960E+03 -0.1678433019E+04 0.1899864495E+02 + 29 0.1662756787E+03 -0.1678453209E+04 0.1899854122E+02 + 29 0.1663300888E+03 -0.1678185192E+04 0.1900261599E+02 + 29 0.1662107925E+03 -0.1678341764E+04 0.1899926005E+02 + 29 0.1661733106E+03 -0.1678411340E+04 0.1900061487E+02 + 29 0.1661835175E+03 -0.1678529220E+04 0.1900198598E+02 + 29 0.1662288232E+03 -0.1678324989E+04 0.1899996933E+02 + 29 0.1661908560E+03 -0.1678490122E+04 0.1899842148E+02 + 29 0.1662514230E+03 -0.1678237392E+04 0.1900227881E+02 + 29 0.1661846911E+03 -0.1678540797E+04 0.1899856876E+02 + 29 0.1662395800E+03 -0.1678350593E+04 0.1900098710E+02 + 29 0.1661898964E+03 -0.1678465430E+04 0.1900057052E+02 + 29 0.1661442403E+03 -0.1678760048E+04 0.1899733947E+02 + 29 0.1662914812E+03 -0.1677970821E+04 0.1900224311E+02 + 29 0.1662125524E+03 -0.1678463178E+04 0.1899932356E+02 + 29 0.1662380306E+03 -0.1678386480E+04 0.1899813998E+02 + 29 0.1662549314E+03 -0.1678135303E+04 0.1900278296E+02 + 29 0.1661973349E+03 -0.1678327642E+04 0.1900009813E+02 + 29 0.1661119790E+03 -0.1678686587E+04 0.1899850731E+02 + 29 0.1661728207E+03 -0.1678492575E+04 0.1899993375E+02 + 29 0.1662246137E+03 -0.1678224837E+04 0.1900233907E+02 + 29 0.1662631018E+03 -0.1678135415E+04 0.1900177248E+02 + 29 0.1661429387E+03 -0.1678514102E+04 0.1899892208E+02 + 29 0.1661784945E+03 -0.1678770774E+04 0.1899824353E+02 + 29 0.1661415510E+03 -0.1678543928E+04 0.1900118723E+02 + 29 0.1662206441E+03 -0.1678408179E+04 0.1899952332E+02 + 29 0.1661576956E+03 -0.1678544970E+04 0.1899800185E+02 + 29 0.1662124146E+03 -0.1678327379E+04 0.1900303506E+02 + 29 0.1662263072E+03 -0.1678519741E+04 0.1899850008E+02 + 29 0.1661890304E+03 -0.1678508095E+04 0.1899978212E+02 + 29 0.1662259195E+03 -0.1678331827E+04 0.1899969762E+02 + 29 0.1662077651E+03 -0.1678122399E+04 0.1900396491E+02 + 29 0.1662077831E+03 -0.1678427915E+04 0.1899926983E+02 + 29 0.1661580815E+03 -0.1678798147E+04 0.1899729520E+02 + 29 0.1662482584E+03 -0.1678162106E+04 0.1900357709E+02 + 29 0.1662288022E+03 -0.1678490605E+04 0.1899861139E+02 + 29 0.1662151988E+03 -0.1678491589E+04 0.1899960295E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3700000000E+02, Etot,Ep,Ek (eV) = -0.3576709827E+06 -0.3576790696E+06 0.8086876176E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3700000000E+02 0.86893E+03 0.50000E+03 0.38547E+03 0.10000E+03 0.14262E+05 + TOTAL MOMENTUM + 0.21445E+01 -0.20256E+01 0.90530E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1045587412E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726843E+03 -0.167884E+01 0.509501E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.167883E+01 0.726736E+03 -0.285206E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.509078E-01 -0.285170E+00 0.727684E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630640030E-02 0.1069567771E-04 -0.3244627770E-06 + 0.1069567771E-04 -0.4629960013E-02 0.1816899909E-05 + -0.3244627770E-06 0.1816899909E-05 -0.4635994717E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997067957211666 0.998313057273330 0.006332824230374 1 1 1 + 29 0.160946318197112 0.175085888547271 0.989425320997297 1 1 1 + 29 0.158260845755730 0.992324870155830 0.248516893907936 1 1 1 + 29 0.007423120956244 0.162842821340295 0.260680519368264 1 1 1 + 29 0.988304007296581 0.001355425650111 0.483731093458944 1 1 1 + 29 0.161680749417381 0.159506979004628 0.496616556321136 1 1 1 + 29 0.174004844997983 0.994548625238560 0.737721459233544 1 1 1 + 29 0.004612501325670 0.166768012324702 0.735967995831065 1 1 1 + 29 0.996436413635309 0.323504008259584 0.006707126936774 1 1 1 + 29 0.154873999968647 0.489260798070167 0.015572103589247 1 1 1 + 29 0.173901902623624 0.334477299586441 0.270132328647467 1 1 1 + 29 0.005272439720572 0.508637439156769 0.257051543794965 1 1 1 + 29 0.001454737284054 0.334740141844915 0.509897058266726 1 1 1 + 29 0.162235003106558 0.496989409847138 0.515459700372987 1 1 1 + 29 0.179412978055135 0.334341779554089 0.741222848267736 1 1 1 + 29 0.991377572459581 0.490184742917051 0.753869434962307 1 1 1 + 29 0.997016044704688 0.676462236630916 0.993458376191486 1 1 1 + 29 0.161625666519233 0.827013703476768 0.995148432838903 1 1 1 + 29 0.172007066809291 0.666127807810706 0.266690923222167 1 1 1 + 29 0.995364337679642 0.829636777497356 0.259740422574610 1 1 1 + 29 0.996680421352408 0.662195569280370 0.511281675371215 1 1 1 + 29 0.177823983398171 0.833638089655757 0.498170171550257 1 1 1 + 29 0.155837170859415 0.659954456043046 0.763137891451146 1 1 1 + 29 0.997991360603367 0.842097280409463 0.734898421065540 1 1 1 + 29 0.337243356280018 0.010468230820502 0.009307398748887 1 1 1 + 29 0.507582504492810 0.159520017150152 0.980215997997716 1 1 1 + 29 0.507168022239929 0.993680809612716 0.239059918736355 1 1 1 + 29 0.324835466362019 0.168986483033814 0.263214728221336 1 1 1 + 29 0.338771404118867 0.002994478205033 0.499462549576001 1 1 1 + 29 0.509984289434064 0.173006538924787 0.493728861213828 1 1 1 + 29 0.509551655248662 0.994391240916747 0.732437897277242 1 1 1 + 29 0.338058905000602 0.157749741453694 0.752042751879396 1 1 1 + 29 0.326574079611843 0.320943405292508 0.014991321607483 1 1 1 + 29 0.501512224049170 0.494957366454068 0.011006989019146 1 1 1 + 29 0.505168776252812 0.331133983243358 0.232190969920976 1 1 1 + 29 0.331831228413179 0.502249391481973 0.258334752204911 1 1 1 + 29 0.340506745323744 0.340425913059822 0.494176019500935 1 1 1 + 29 0.493295265605471 0.490214015425117 0.509656977061467 1 1 1 + 29 0.505168450246397 0.339003276003091 0.758881480419788 1 1 1 + 29 0.338529962892738 0.496401999576445 0.769153064994739 1 1 1 + 29 0.340794420626995 0.674543705908266 0.017995486654786 1 1 1 + 29 0.505236015114706 0.832281420753147 0.014863399693794 1 1 1 + 29 0.494814613284268 0.668289392884160 0.261064470246232 1 1 1 + 29 0.335421431708321 0.839026096693020 0.264148544837549 1 1 1 + 29 0.339509527386097 0.658200285157785 0.514671138257980 1 1 1 + 29 0.496108281266096 0.839064558332744 0.494766459858409 1 1 1 + 29 0.492644491995531 0.659699925556101 0.765130824156566 1 1 1 + 29 0.343921646526514 0.834731883774834 0.757183595443397 1 1 1 + 29 0.660151866023279 0.002153938077095 0.985059093051440 1 1 1 + 29 0.834166713602980 0.162096487097851 0.007385038754870 1 1 1 + 29 0.826224389586635 0.005811392288934 0.235673064079540 1 1 1 + 29 0.655806805791929 0.166197070401263 0.244213398848795 1 1 1 + 29 0.673032547322893 0.005912477958050 0.492893742831321 1 1 1 + 29 0.829387210343831 0.169153733010738 0.501668834935891 1 1 1 + 29 0.822897135878650 0.991458311627827 0.743226859766912 1 1 1 + 29 0.670793850478357 0.176841743258630 0.759394175446710 1 1 1 + 29 0.675318613800334 0.328182753160533 0.000893857287970 1 1 1 + 29 0.844187910987380 0.498333237281773 0.011374908470555 1 1 1 + 29 0.821571920406000 0.325707808042275 0.245421180161665 1 1 1 + 29 0.660133313834202 0.505607030594476 0.239410495830770 1 1 1 + 29 0.659765402611163 0.341751567070059 0.514184861208184 1 1 1 + 29 0.837561988752106 0.497765654002878 0.489095490165165 1 1 1 + 29 0.837795991218299 0.340951564780705 0.754734962175002 1 1 1 + 29 0.664684726094059 0.508108672161018 0.737229698506447 1 1 1 + 29 0.674769911225410 0.665323976069090 0.988657624974873 1 1 1 + 29 0.833955964348069 0.837467801636536 0.012872108193865 1 1 1 + 29 0.830282340713644 0.674339378502297 0.245138531662181 1 1 1 + 29 0.661133848566803 0.839942080314248 0.260931058087072 1 1 1 + 29 0.675315127048350 0.660343536472167 0.495046831020595 1 1 1 + 29 0.839351478823386 0.823178519771178 0.498290908831319 1 1 1 + 29 0.831329968029088 0.672162309493439 0.760594134550270 1 1 1 + 29 0.667097761532499 0.837946807636585 0.759987238485079 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002932042788335 -0.001686942726671 0.006332824230373 1 1 1 + 29 0.160946318197112 0.175085888547272 -0.010574679002703 1 1 1 + 29 0.158260845755731 -0.007675129844171 0.248516893907935 1 1 1 + 29 0.007423120956244 0.162842821340295 0.260680519368264 1 1 1 + 29 -0.011695992703419 0.001355425650111 0.483731093458944 1 1 1 + 29 0.161680749417381 0.159506979004628 0.496616556321137 1 1 1 + 29 0.174004844997983 -0.005451374761441 0.737721459233546 1 1 1 + 29 0.004612501325670 0.166768012324703 0.735967995831065 1 1 1 + 29 -0.003563586364690 0.323504008259584 0.006707126936774 1 1 1 + 29 0.154873999968647 0.489260798070168 0.015572103589247 1 1 1 + 29 0.173901902623624 0.334477299586440 0.270132328647468 1 1 1 + 29 0.005272439720573 0.508637439156770 0.257051543794965 1 1 1 + 29 0.001454737284054 0.334740141844915 0.509897058266726 1 1 1 + 29 0.162235003106558 0.496989409847138 0.515459700372987 1 1 1 + 29 0.179412978055135 0.334341779554088 0.741222848267735 1 1 1 + 29 -0.008622427540419 0.490184742917050 0.753869434962308 1 1 1 + 29 -0.002983955295312 0.676462236630915 -0.006541623808513 1 1 1 + 29 0.161625666519234 0.827013703476767 -0.004851567161097 1 1 1 + 29 0.172007066809290 0.666127807810707 0.266690923222167 1 1 1 + 29 -0.004635662320357 0.829636777497357 0.259740422574610 1 1 1 + 29 -0.003319578647592 0.662195569280369 0.511281675371214 1 1 1 + 29 0.177823983398171 0.833638089655758 0.498170171550257 1 1 1 + 29 0.155837170859415 0.659954456043046 0.763137891451146 1 1 1 + 29 -0.002008639396633 0.842097280409463 0.734898421065539 1 1 1 + 29 0.337243356280018 0.010468230820503 0.009307398748887 1 1 1 + 29 0.507582504492810 0.159520017150152 -0.019784002002284 1 1 1 + 29 0.507168022239929 -0.006319190387284 0.239059918736355 1 1 1 + 29 0.324835466362019 0.168986483033814 0.263214728221335 1 1 1 + 29 0.338771404118866 0.002994478205033 0.499462549576002 1 1 1 + 29 0.509984289434065 0.173006538924787 0.493728861213828 1 1 1 + 29 0.509551655248663 -0.005608759083253 0.732437897277243 1 1 1 + 29 0.338058905000603 0.157749741453694 0.752042751879396 1 1 1 + 29 0.326574079611843 0.320943405292508 0.014991321607484 1 1 1 + 29 0.501512224049169 0.494957366454068 0.011006989019146 1 1 1 + 29 0.505168776252812 0.331133983243358 0.232190969920976 1 1 1 + 29 0.331831228413179 0.502249391481972 0.258334752204910 1 1 1 + 29 0.340506745323743 0.340425913059821 0.494176019500935 1 1 1 + 29 0.493295265605471 0.490214015425116 0.509656977061467 1 1 1 + 29 0.505168450246398 0.339003276003091 0.758881480419788 1 1 1 + 29 0.338529962892738 0.496401999576445 0.769153064994739 1 1 1 + 29 0.340794420626995 0.674543705908266 0.017995486654787 1 1 1 + 29 0.505236015114706 0.832281420753146 0.014863399693794 1 1 1 + 29 0.494814613284268 0.668289392884160 0.261064470246233 1 1 1 + 29 0.335421431708322 0.839026096693021 0.264148544837549 1 1 1 + 29 0.339509527386097 0.658200285157785 0.514671138257980 1 1 1 + 29 0.496108281266096 0.839064558332744 0.494766459858409 1 1 1 + 29 0.492644491995531 0.659699925556100 0.765130824156565 1 1 1 + 29 0.343921646526514 0.834731883774834 0.757183595443397 1 1 1 + 29 0.660151866023278 0.002153938077094 -0.014940906948560 1 1 1 + 29 0.834166713602980 0.162096487097851 0.007385038754870 1 1 1 + 29 0.826224389586635 0.005811392288933 0.235673064079540 1 1 1 + 29 0.655806805791929 0.166197070401263 0.244213398848795 1 1 1 + 29 0.673032547322893 0.005912477958051 0.492893742831322 1 1 1 + 29 0.829387210343831 0.169153733010738 0.501668834935892 1 1 1 + 29 0.822897135878651 -0.008541688372172 0.743226859766911 1 1 1 + 29 0.670793850478357 0.176841743258630 0.759394175446710 1 1 1 + 29 0.675318613800335 0.328182753160534 0.000893857287970 1 1 1 + 29 0.844187910987381 0.498333237281773 0.011374908470555 1 1 1 + 29 0.821571920406000 0.325707808042276 0.245421180161664 1 1 1 + 29 0.660133313834202 0.505607030594476 0.239410495830770 1 1 1 + 29 0.659765402611163 0.341751567070060 0.514184861208184 1 1 1 + 29 0.837561988752105 0.497765654002877 0.489095490165164 1 1 1 + 29 0.837795991218299 0.340951564780705 0.754734962175002 1 1 1 + 29 0.664684726094060 0.508108672161019 0.737229698506448 1 1 1 + 29 0.674769911225409 0.665323976069090 -0.011342375025127 1 1 1 + 29 0.833955964348069 0.837467801636535 0.012872108193865 1 1 1 + 29 0.830282340713644 0.674339378502297 0.245138531662182 1 1 1 + 29 0.661133848566802 0.839942080314248 0.260931058087072 1 1 1 + 29 0.675315127048349 0.660343536472167 0.495046831020596 1 1 1 + 29 0.839351478823386 0.823178519771179 0.498290908831319 1 1 1 + 29 0.831329968029089 0.672162309493438 0.760594134550269 1 1 1 + 29 0.667097761532499 0.837946807636585 0.759987238485079 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.344702772804822 -0.117731037611680 0.651018969546480 + 29 -0.170172347600401 0.981147553065308 -0.390634510817355 + 29 -0.761314070483205 -0.234826389623130 0.131258647135277 + 29 0.688410260524162 -0.646818546273356 0.642835723957954 + 29 -0.255184252889105 0.245236558649836 -0.776957055694072 + 29 -0.582071982050546 -0.195240077393828 -0.507183311735650 + 29 0.464744932233797 -0.234195122120977 -0.732664482133070 + 29 0.511988171357537 0.381991812351638 -0.651077182849915 + 29 -0.092390511744565 -0.331133677691947 -0.106351541338608 + 29 -0.673638940243019 -0.479186462121365 0.625850630604922 + 29 0.972015736746437 0.002101461053145 0.417795849261523 + 29 0.329520189591425 0.469202176163762 0.000625503782361 + 29 0.164431679951817 0.255049413655812 0.769964634595710 + 29 -0.482973200460682 -0.517527519204713 0.243154202976526 + 29 0.506884851261489 0.366437566474312 -0.402160942712989 + 29 -0.779618144531254 -0.831156175292634 -0.245269944602786 + 29 0.048481160734942 0.620517369830552 -0.499601900393516 + 29 -0.475839868306129 -0.605678975488368 -0.261651417902665 + 29 0.217181351533316 -0.182051997785716 0.426059023840589 + 29 -0.616138977973370 0.044053050050767 0.331497192544877 + 29 -0.354494821901463 -0.173131488172519 0.116622178784599 + 29 0.630732057239138 0.306771216530422 -0.555858575841410 + 29 -0.816204037532000 -0.033488744286733 0.368289317884382 + 29 -0.348184807385835 0.257839723626546 -0.579933182630773 + 29 0.466806261450825 0.744524240507370 0.125523782590403 + 29 0.698190988016535 -0.644375689008527 -0.667028679757186 + 29 0.660267070697990 -1.052457260060015 -0.686269828651916 + 29 -0.684636935943587 0.524902216827910 0.279966093480225 + 29 0.049499878962957 -0.165223207400507 0.178186021531119 + 29 0.752296389690367 0.292515811418629 -0.468779284261835 + 29 0.455388423323753 -0.644074441181794 -0.433878866154635 + 29 0.060995522872867 -0.693096428348649 0.437431024450376 + 29 -0.609333853626763 -0.711821453036558 0.617442521182652 + 29 0.184960295162912 -0.472736579746240 0.372526098336577 + 29 0.414820412908857 0.047532137139647 -0.716322865081816 + 29 -0.080356255846307 0.158917136461259 0.516104010750122 + 29 0.135870898959170 0.847522173464010 -0.604718603918607 + 29 -0.624984965195344 -1.007039768786372 0.600518914654377 + 29 0.549640391436522 0.585518834114584 -0.234840922428817 + 29 0.750879650013794 -0.131282882166802 -0.127801913114481 + 29 0.799890669464292 0.490278578437030 0.433599594437897 + 29 0.265855141165276 0.154582591550387 0.763544649048918 + 29 -0.616683452944669 0.207180736385412 -0.037980986122429 + 29 0.218900442535889 0.232756407028175 0.862983507282391 + 29 0.598539996318099 -0.495509954642943 -0.041729223282591 + 29 -0.615447822557579 0.704739919270307 -0.524589620379404 + 29 -0.779372242528874 -0.547209801759715 0.296225987201509 + 29 0.522341912698144 0.073157296810018 -0.084776376921040 + 29 -0.713772051695745 0.185255033290365 -0.651696928117350 + 29 -0.160554462336409 -0.054924113438764 0.727875905922634 + 29 -0.142895039926338 0.250769843474585 -0.753944756563530 + 29 -0.776795622044702 0.112247967777632 0.015327937395078 + 29 0.322504947001799 0.328384785568416 -0.209828175960166 + 29 -0.040102319598263 -0.314713391505637 0.047307433704054 + 29 -0.874032861359086 -0.813810882984615 -0.240605689056147 + 29 -0.224400070517588 0.600324396907488 0.902942263704359 + 29 0.429561047981799 -0.845664738627010 0.264912354260218 + 29 0.620832420759892 -0.202586240531765 0.007302067079805 + 29 -0.708523718735247 -0.437442036638395 -0.730391867923137 + 29 -0.634280439743113 0.356908379288873 -0.557795409716951 + 29 -0.842556169555916 0.346869289459937 0.877582662260835 + 29 0.445658205647275 0.057119347001626 -0.053802783929156 + 29 0.674572548481141 0.742400626769920 0.173001181575133 + 29 -0.430585768485673 0.379995816239938 -0.858075409000968 + 29 0.695317513234786 -0.039421835491211 -0.678685058139138 + 29 0.348911411840737 -0.084597624285306 0.626876835853383 + 29 -0.116583398445656 0.779849329241736 -0.038677736059777 + 29 -0.830030234748919 0.755519002848127 0.294821558631758 + 29 0.774813760557908 -0.542955325292997 -0.156064118611072 + 29 0.960827756085737 -0.715347187592550 -0.103669048089619 + 29 -0.388494638479135 0.351671002027452 0.473411982401631 + 29 0.241531325997364 0.990927469257513 0.801863401088836 + Velocity (bohr/fs) + 29 -0.000382227811283 -0.000592886977041 -0.002472076054563 + 29 -0.008680547541985 0.002236555242750 -0.006058362401906 + 29 -0.002933564944489 -0.009712354628095 -0.004618380667990 + 29 0.004058485579707 0.003751867604986 0.003192190968459 + 29 -0.014966636376719 -0.002587666799209 -0.006071242334719 + 29 0.000062985782824 -0.007509732375541 0.002180521601461 + 29 0.004192907816308 -0.005825084779407 -0.004324422574674 + 29 0.001524468967807 -0.005060507566506 -0.006463821464736 + 29 -0.002402761101849 -0.012413788787456 0.008907814037758 + 29 -0.010246814799664 -0.010200492483979 0.008692174395862 + 29 -0.001564828230900 0.001644386004249 0.015995627243151 + 29 0.003318065242711 0.006897955882871 0.006546342845207 + 29 0.000206599840769 -0.000936980674480 -0.000858173264359 + 29 -0.002151034876307 0.001801643711475 0.013833937665503 + 29 0.014868641528403 -0.001032256971634 -0.004674165662116 + 29 -0.004336815691670 -0.004755684123134 0.006984906708843 + 29 -0.004863439211352 0.007245289913443 -0.001123371533086 + 29 -0.001830064293965 -0.002279931037480 -0.001308471879461 + 29 0.005595551608535 0.001692389085289 0.011693437804847 + 29 -0.000205561212723 -0.006461044826804 0.006795388930071 + 29 -0.000121261578769 -0.005285695627219 0.009838086935003 + 29 0.008853899345530 -0.003709727238849 0.003376147746501 + 29 -0.006856342049702 -0.010326422064708 0.007871454868631 + 29 0.000479662603820 0.012459372216088 -0.010028815946041 + 29 0.000933795968649 0.007089078260701 0.008476289768934 + 29 0.002683267005513 -0.003439799244265 -0.012439164353957 + 29 0.003033786414473 0.003679436355592 -0.003675943658839 + 29 -0.004333408949778 -0.003917247573925 0.011027499925656 + 29 0.008255492907791 0.008937884699176 -0.003535621432082 + 29 0.005867430070419 0.005506850410082 -0.002019833371523 + 29 0.009004977695468 -0.002473144663019 -0.013390407600228 + 29 0.007483349058492 -0.005235963996891 -0.003948250081847 + 29 -0.001873331251991 -0.010069119550366 0.007212219377233 + 29 0.000498563380605 -0.004082700422325 0.007148496868392 + 29 0.002931266594299 -0.003500560396528 -0.011288814459318 + 29 -0.000720990579355 0.002358590797870 0.002336882369043 + 29 0.009535951342380 0.000612917915215 0.001060373501778 + 29 -0.003278886585927 -0.003539864951057 0.000793564425498 + 29 0.000564910279606 0.000843933714728 0.013844858367050 + 29 -0.001670341382527 -0.004370229895152 0.021450728685817 + 29 0.001872284692628 0.006446497605408 0.013176496481706 + 29 0.004216414913814 -0.003572849857922 0.005353920361313 + 29 0.000050565020183 -0.000614145662462 0.011524312322037 + 29 -0.001255041990905 0.006536108080536 0.004261265746298 + 29 0.002631247236592 -0.007844125630279 0.015159503841950 + 29 0.001982658884198 0.000666139544974 0.001886581202140 + 29 -0.001875423770964 -0.003019477321787 0.010948134577579 + 29 0.010369619153164 -0.000000606366353 0.008757567012121 + 29 -0.001316121283692 0.001524901996764 -0.007637785519753 + 29 0.003899705748145 -0.007542668788083 -0.000780403264471 + 29 -0.011319234895468 0.005397588281912 -0.006473381018813 + 29 -0.008777324334302 -0.002671263649034 -0.004268718911421 + 29 0.007081964746965 0.005400548617475 -0.005057572964349 + 29 -0.006885616787240 0.007715484634111 0.001509624682584 + 29 -0.005653784399675 -0.003708097544401 -0.004006705900452 + 29 0.009791128171028 0.009478135187161 -0.000318661233227 + 29 0.008276326234503 0.001909587894974 -0.003481018192224 + 29 0.009157787313678 0.000819227879899 0.010687502805731 + 29 -0.009341059984688 -0.006311573649528 0.004964788571045 + 29 -0.003660937306125 0.005089177596239 -0.004789899132067 + 29 0.000329399191999 0.008859829869466 0.004282149343217 + 29 0.001428972684457 -0.004124784635073 -0.011628470447041 + 29 -0.002254728505753 0.002709061958329 0.003170031767825 + 29 0.002534881180693 0.008549002696450 -0.002792857031551 + 29 0.004607375860464 -0.001445011298645 -0.004279573903469 + 29 -0.002846588070135 0.007471616010404 0.007066023334015 + 29 -0.003728210689513 0.003244303947441 -0.005264497164786 + 29 0.001954072682299 0.001515510925324 0.008046042283249 + 29 0.003241615394629 -0.003104057174683 -0.003228939552157 + 29 -0.001507316550267 -0.006565244773116 -0.001301300246323 + 29 0.000576106880805 0.003787296121585 0.006254218939859 + 29 -0.002475749995948 -0.003922390569910 0.000873605526146 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459072E+06 + 29 0.1661426150E+03 -0.1678749013E+04 0.1899801235E+02 + 29 0.1662130657E+03 -0.1678573668E+04 0.1899995353E+02 + 29 0.1661837365E+03 -0.1678466975E+04 0.1899991912E+02 + 29 0.1662201386E+03 -0.1678358479E+04 0.1900150941E+02 + 29 0.1662389226E+03 -0.1678325969E+04 0.1900072586E+02 + 29 0.1662569995E+03 -0.1678181451E+04 0.1900285004E+02 + 29 0.1661601319E+03 -0.1678684672E+04 0.1900134305E+02 + 29 0.1661715802E+03 -0.1678876960E+04 0.1899566572E+02 + 29 0.1662046732E+03 -0.1678507698E+04 0.1899899852E+02 + 29 0.1661643312E+03 -0.1679045160E+04 0.1899460376E+02 + 29 0.1662480295E+03 -0.1678161293E+04 0.1900241049E+02 + 29 0.1662079632E+03 -0.1678540188E+04 0.1900046271E+02 + 29 0.1661999853E+03 -0.1678337491E+04 0.1900084427E+02 + 29 0.1662123959E+03 -0.1678229713E+04 0.1900195798E+02 + 29 0.1661993097E+03 -0.1678557399E+04 0.1899849071E+02 + 29 0.1662810002E+03 -0.1678241485E+04 0.1900281844E+02 + 29 0.1662426416E+03 -0.1678396885E+04 0.1900091514E+02 + 29 0.1661282110E+03 -0.1678716866E+04 0.1900148236E+02 + 29 0.1661560219E+03 -0.1678728950E+04 0.1899721072E+02 + 29 0.1662315733E+03 -0.1678358141E+04 0.1899890918E+02 + 29 0.1662042505E+03 -0.1678365932E+04 0.1899970483E+02 + 29 0.1662152800E+03 -0.1678711254E+04 0.1899699278E+02 + 29 0.1661551475E+03 -0.1678932174E+04 0.1899745819E+02 + 29 0.1661583660E+03 -0.1678422749E+04 0.1900065123E+02 + 29 0.1661516874E+03 -0.1679054621E+04 0.1899374435E+02 + 29 0.1662571543E+03 -0.1678183196E+04 0.1900281968E+02 + 29 0.1662891412E+03 -0.1678129580E+04 0.1900198304E+02 + 29 0.1662057752E+03 -0.1678652280E+04 0.1899770712E+02 + 29 0.1662089391E+03 -0.1678100405E+04 0.1900414498E+02 + 29 0.1661363136E+03 -0.1678755509E+04 0.1899649589E+02 + 29 0.1662448926E+03 -0.1678211914E+04 0.1900102075E+02 + 29 0.1661417909E+03 -0.1678681652E+04 0.1899915318E+02 + 29 0.1661818622E+03 -0.1678522261E+04 0.1900103282E+02 + 29 0.1662133867E+03 -0.1678288118E+04 0.1900424224E+02 + 29 0.1661961291E+03 -0.1678435761E+04 0.1899861505E+02 + 29 0.1662007743E+03 -0.1678427162E+04 0.1899845714E+02 + 29 0.1662808524E+03 -0.1678465302E+04 0.1899856854E+02 + 29 0.1663326963E+03 -0.1678212547E+04 0.1900276280E+02 + 29 0.1662089728E+03 -0.1678321590E+04 0.1899896580E+02 + 29 0.1661743626E+03 -0.1678421656E+04 0.1900065681E+02 + 29 0.1661865586E+03 -0.1678560036E+04 0.1900227080E+02 + 29 0.1662286601E+03 -0.1678334540E+04 0.1899989442E+02 + 29 0.1661910971E+03 -0.1678471036E+04 0.1899825744E+02 + 29 0.1662548145E+03 -0.1678254809E+04 0.1900241591E+02 + 29 0.1661859630E+03 -0.1678546411E+04 0.1899850978E+02 + 29 0.1662416694E+03 -0.1678357210E+04 0.1900099452E+02 + 29 0.1661917154E+03 -0.1678444174E+04 0.1900053796E+02 + 29 0.1661442326E+03 -0.1678769632E+04 0.1899714536E+02 + 29 0.1662943073E+03 -0.1677993386E+04 0.1900253359E+02 + 29 0.1662158303E+03 -0.1678459916E+04 0.1899928104E+02 + 29 0.1662442940E+03 -0.1678397083E+04 0.1899827550E+02 + 29 0.1662595785E+03 -0.1678118088E+04 0.1900285909E+02 + 29 0.1662021703E+03 -0.1678300339E+04 0.1899998543E+02 + 29 0.1661133773E+03 -0.1678670965E+04 0.1899847335E+02 + 29 0.1661747316E+03 -0.1678489123E+04 0.1899992569E+02 + 29 0.1662284035E+03 -0.1678236878E+04 0.1900258487E+02 + 29 0.1662666157E+03 -0.1678169316E+04 0.1900198077E+02 + 29 0.1661430701E+03 -0.1678525409E+04 0.1899893210E+02 + 29 0.1661804467E+03 -0.1678777282E+04 0.1899821776E+02 + 29 0.1661436209E+03 -0.1678535335E+04 0.1900122707E+02 + 29 0.1662220681E+03 -0.1678430092E+04 0.1899968557E+02 + 29 0.1661584100E+03 -0.1678554719E+04 0.1899789475E+02 + 29 0.1662132550E+03 -0.1678317846E+04 0.1900313459E+02 + 29 0.1662283066E+03 -0.1678534570E+04 0.1899850395E+02 + 29 0.1661941104E+03 -0.1678514196E+04 0.1899991851E+02 + 29 0.1662272312E+03 -0.1678306344E+04 0.1899945352E+02 + 29 0.1662111103E+03 -0.1678112824E+04 0.1900412906E+02 + 29 0.1662095673E+03 -0.1678452604E+04 0.1899942532E+02 + 29 0.1661609889E+03 -0.1678796966E+04 0.1899733764E+02 + 29 0.1662514245E+03 -0.1678163178E+04 0.1900378418E+02 + 29 0.1662317482E+03 -0.1678483905E+04 0.1899850029E+02 + 29 0.1662171496E+03 -0.1678499619E+04 0.1899962781E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3800000000E+02, Etot,Ep,Ek (eV) = -0.3576691217E+06 -0.3576788991E+06 0.9777384718E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3800000000E+02 0.10506E+04 0.50000E+03 0.40297E+03 0.10000E+03 0.15313E+05 + TOTAL MOMENTUM + 0.23813E+01 -0.22493E+01 0.10050E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9097389898E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726333E+03 -0.178162E+01 0.879914E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.178159E+01 0.726308E+03 -0.284014E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.879725E-01 -0.283973E+00 0.727261E+03 + Pressure Internal(Hartree/bohr^3) + -0.4627391384E-02 0.1135042131E-04 -0.5605235807E-06 + 0.1135042131E-04 -0.4627234330E-02 0.1809291897E-05 + -0.5605235807E-06 0.1809291897E-05 -0.4633303660E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997050774292618 0.998283490540772 0.006135934266440 1 1 1 + 29 0.160502570811437 0.175193670678614 0.988963617846695 1 1 1 + 29 0.158115800950698 0.991828687513659 0.248160433315724 1 1 1 + 29 0.007626334988955 0.163039649906755 0.260919212982091 1 1 1 + 29 0.987538649560868 0.001221076535431 0.483272449549900 1 1 1 + 29 0.161688045466411 0.159123418965281 0.496789522372028 1 1 1 + 29 0.174216512082045 0.994251686967723 0.737396655471421 1 1 1 + 29 0.004687062788981 0.166505957786517 0.735477848931902 1 1 1 + 29 0.996313901570754 0.322870031916390 0.007393120008377 1 1 1 + 29 0.154353489125531 0.488741302695969 0.016233842081214 1 1 1 + 29 0.173814902042352 0.334561570768182 0.271357774798107 1 1 1 + 29 0.005440210195708 0.508987727040336 0.257554853535069 1 1 1 + 29 0.001464177846192 0.334690332947284 0.509823006583843 1 1 1 + 29 0.162128123156126 0.497085372788779 0.516520775411923 1 1 1 + 29 0.180171553974176 0.334286308707496 0.740867690059775 1 1 1 + 29 0.991160729506356 0.489946790288444 0.754409041263148 1 1 1 + 29 0.996766421868695 0.676829270312397 0.993377242581762 1 1 1 + 29 0.161535188625962 0.826901074214904 0.995050573519972 1 1 1 + 29 0.172292358852589 0.666215826364898 0.267585508443603 1 1 1 + 29 0.995358106950041 0.829305297548845 0.260259411981877 1 1 1 + 29 0.996676683140129 0.661925851617956 0.512036855319002 1 1 1 + 29 0.178273397774513 0.833445797366978 0.498435573674777 1 1 1 + 29 0.155491440864438 0.659425391328947 0.763739228644590 1 1 1 + 29 0.998018379710812 0.842734105399378 0.734133433422885 1 1 1 + 29 0.337287957508278 0.010826391023878 0.009957783461764 1 1 1 + 29 0.507715160954501 0.159348207242574 0.979266603403869 1 1 1 + 29 0.507318910201893 0.993876760251333 0.238784487028893 1 1 1 + 29 0.324618134284875 0.168782029598088 0.264059644112714 1 1 1 + 29 0.339194207866009 0.003453759647237 0.499188845145000 1 1 1 + 29 0.510279777620005 0.173286757985667 0.493578479946743 1 1 1 + 29 0.510010038735457 0.994268976467237 0.731412922313884 1 1 1 + 29 0.338442050837447 0.157486206462673 0.751734604986533 1 1 1 + 29 0.326482316870575 0.320432269353626 0.015539361729086 1 1 1 + 29 0.501536486253839 0.494751404088612 0.011552697095591 1 1 1 + 29 0.505316124599635 0.330954223765317 0.231330536818881 1 1 1 + 29 0.331794834327119 0.502369174623046 0.258509013751349 1 1 1 + 29 0.340994577623700 0.340451406627107 0.494263885226832 1 1 1 + 29 0.493131568051120 0.490039610824528 0.509711695581082 1 1 1 + 29 0.505193564739675 0.339042441604495 0.759948405546550 1 1 1 + 29 0.338439099382128 0.496178913259590 0.770803646299671 1 1 1 + 29 0.340884798086486 0.674870706227017 0.019004017965424 1 1 1 + 29 0.505450276966559 0.832097207868887 0.015267032814991 1 1 1 + 29 0.494821514555446 0.668256465970265 0.261950916404069 1 1 1 + 29 0.335355572638494 0.839359489754794 0.264467126747649 1 1 1 + 29 0.339640213859506 0.657801683539360 0.515837115809427 1 1 1 + 29 0.496214206736736 0.839093777650324 0.494917008725749 1 1 1 + 29 0.492553810251385 0.659548980971064 0.765969467594612 1 1 1 + 29 0.344449509206020 0.834731341460714 0.757857810600198 1 1 1 + 29 0.660089393878094 0.002230804994426 0.984478692291817 1 1 1 + 29 0.834367721787152 0.161710258297121 0.007317407610241 1 1 1 + 29 0.825645201069689 0.006086302656094 0.235183260473197 1 1 1 + 29 0.655362337114372 0.166059365728011 0.243885037250394 1 1 1 + 29 0.673393292042524 0.006186997677937 0.492507090236607 1 1 1 + 29 0.829034556310308 0.169551402868758 0.501784406710518 1 1 1 + 29 0.822613449185509 0.991273933661455 0.742921325819689 1 1 1 + 29 0.671297279936432 0.177323366422775 0.759360210305944 1 1 1 + 29 0.675739829473553 0.328286542039489 0.000623441948919 1 1 1 + 29 0.844652970850602 0.498376643934712 0.012196541769009 1 1 1 + 29 0.821098079382458 0.325387354256360 0.245810554608218 1 1 1 + 29 0.659950098563264 0.505865391123667 0.239048070836323 1 1 1 + 29 0.659788174444361 0.342203269099755 0.514504895724447 1 1 1 + 29 0.837632118910564 0.497553831828086 0.488201997895684 1 1 1 + 29 0.837675707173485 0.341085234464263 0.754976876983703 1 1 1 + 29 0.664817664837030 0.508544210709945 0.737023963915731 1 1 1 + 29 0.675001211316043 0.665250184985107 0.988335703583798 1 1 1 + 29 0.833807619278090 0.837851363501520 0.013408809123916 1 1 1 + 29 0.830092059486631 0.674500221248767 0.244734175641338 1 1 1 + 29 0.661239808334797 0.840014480788871 0.261546588558252 1 1 1 + 29 0.675475867177648 0.660188226868645 0.494800209542389 1 1 1 + 29 0.839267504286642 0.822847005671593 0.498191944898767 1 1 1 + 29 0.831362212246754 0.672353976420991 0.761070028461153 1 1 1 + 29 0.666969174801086 0.837738833935865 0.760046000437074 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002949225707383 -0.001716509459229 0.006135934266440 1 1 1 + 29 0.160502570811437 0.175193670678615 -0.011036382153305 1 1 1 + 29 0.158115800950699 -0.008171312486341 0.248160433315723 1 1 1 + 29 0.007626334988956 0.163039649906755 0.260919212982092 1 1 1 + 29 -0.012461350439131 0.001221076535431 0.483272449549900 1 1 1 + 29 0.161688045466411 0.159123418965281 0.496789522372029 1 1 1 + 29 0.174216512082045 -0.005748313032277 0.737396655471422 1 1 1 + 29 0.004687062788982 0.166505957786517 0.735477848931902 1 1 1 + 29 -0.003686098429245 0.322870031916390 0.007393120008378 1 1 1 + 29 0.154353489125530 0.488741302695970 0.016233842081214 1 1 1 + 29 0.173814902042352 0.334561570768182 0.271357774798107 1 1 1 + 29 0.005440210195709 0.508987727040336 0.257554853535069 1 1 1 + 29 0.001464177846192 0.334690332947283 0.509823006583843 1 1 1 + 29 0.162128123156126 0.497085372788779 0.516520775411923 1 1 1 + 29 0.180171553974177 0.334286308707495 0.740867690059774 1 1 1 + 29 -0.008839270493643 0.489946790288444 0.754409041263149 1 1 1 + 29 -0.003233578131305 0.676829270312397 -0.006622757418237 1 1 1 + 29 0.161535188625962 0.826901074214903 -0.004949426480028 1 1 1 + 29 0.172292358852588 0.666215826364898 0.267585508443603 1 1 1 + 29 -0.004641893049959 0.829305297548845 0.260259411981877 1 1 1 + 29 -0.003323316859871 0.661925851617956 0.512036855319002 1 1 1 + 29 0.178273397774513 0.833445797366979 0.498435573674777 1 1 1 + 29 0.155491440864438 0.659425391328947 0.763739228644590 1 1 1 + 29 -0.001981620289188 0.842734105399378 0.734133433422884 1 1 1 + 29 0.337287957508278 0.010826391023878 0.009957783461764 1 1 1 + 29 0.507715160954501 0.159348207242574 -0.020733396596131 1 1 1 + 29 0.507318910201893 -0.006123239748667 0.238784487028893 1 1 1 + 29 0.324618134284875 0.168782029598088 0.264059644112714 1 1 1 + 29 0.339194207866009 0.003453759647237 0.499188845145001 1 1 1 + 29 0.510279777620005 0.173286757985667 0.493578479946743 1 1 1 + 29 0.510010038735458 -0.005731023532763 0.731412922313885 1 1 1 + 29 0.338442050837447 0.157486206462673 0.751734604986533 1 1 1 + 29 0.326482316870575 0.320432269353626 0.015539361729086 1 1 1 + 29 0.501536486253838 0.494751404088612 0.011552697095591 1 1 1 + 29 0.505316124599635 0.330954223765317 0.231330536818881 1 1 1 + 29 0.331794834327118 0.502369174623046 0.258509013751348 1 1 1 + 29 0.340994577623699 0.340451406627107 0.494263885226832 1 1 1 + 29 0.493131568051120 0.490039610824527 0.509711695581082 1 1 1 + 29 0.505193564739675 0.339042441604495 0.759948405546550 1 1 1 + 29 0.338439099382128 0.496178913259589 0.770803646299672 1 1 1 + 29 0.340884798086486 0.674870706227017 0.019004017965424 1 1 1 + 29 0.505450276966559 0.832097207868887 0.015267032814991 1 1 1 + 29 0.494821514555447 0.668256465970265 0.261950916404069 1 1 1 + 29 0.335355572638495 0.839359489754795 0.264467126747649 1 1 1 + 29 0.339640213859505 0.657801683539359 0.515837115809427 1 1 1 + 29 0.496214206736736 0.839093777650324 0.494917008725749 1 1 1 + 29 0.492553810251385 0.659548980971063 0.765969467594612 1 1 1 + 29 0.344449509206020 0.834731341460713 0.757857810600198 1 1 1 + 29 0.660089393878094 0.002230804994425 -0.015521307708183 1 1 1 + 29 0.834367721787152 0.161710258297121 0.007317407610241 1 1 1 + 29 0.825645201069689 0.006086302656094 0.235183260473197 1 1 1 + 29 0.655362337114372 0.166059365728011 0.243885037250393 1 1 1 + 29 0.673393292042523 0.006186997677937 0.492507090236608 1 1 1 + 29 0.829034556310309 0.169551402868758 0.501784406710519 1 1 1 + 29 0.822613449185510 -0.008726066338544 0.742921325819688 1 1 1 + 29 0.671297279936432 0.177323366422774 0.759360210305944 1 1 1 + 29 0.675739829473553 0.328286542039490 0.000623441948919 1 1 1 + 29 0.844652970850603 0.498376643934712 0.012196541769009 1 1 1 + 29 0.821098079382458 0.325387354256361 0.245810554608217 1 1 1 + 29 0.659950098563264 0.505865391123667 0.239048070836323 1 1 1 + 29 0.659788174444361 0.342203269099755 0.514504895724447 1 1 1 + 29 0.837632118910563 0.497553831828085 0.488201997895683 1 1 1 + 29 0.837675707173485 0.341085234464262 0.754976876983703 1 1 1 + 29 0.664817664837031 0.508544210709945 0.737023963915731 1 1 1 + 29 0.675001211316043 0.665250184985107 -0.011664296416202 1 1 1 + 29 0.833807619278090 0.837851363501519 0.013408809123916 1 1 1 + 29 0.830092059486631 0.674500221248768 0.244734175641338 1 1 1 + 29 0.661239808334796 0.840014480788870 0.261546588558252 1 1 1 + 29 0.675475867177647 0.660188226868644 0.494800209542389 1 1 1 + 29 0.839267504286642 0.822847005671594 0.498191944898767 1 1 1 + 29 0.831362212246754 0.672353976420991 0.761070028461153 1 1 1 + 29 0.666969174801087 0.837738833935865 0.760046000437074 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.347267656717438 -0.110574879791299 0.630905437239662 + 29 -0.212147125352852 0.997635110268615 -0.394700710925070 + 29 -0.740764854298748 -0.265713239716715 0.096874387431893 + 29 0.702127236994782 -0.606209099151484 0.637345734456466 + 29 -0.274887671285901 0.214768133024096 -0.756585558634220 + 29 -0.563269010337631 -0.192300865423490 -0.504893675330078 + 29 0.446697663024649 -0.249035419227162 -0.745444664342401 + 29 0.525010413464278 0.369443080185749 -0.656098158281265 + 29 -0.062456309468165 -0.370989354477646 -0.080079246478791 + 29 -0.693665928633332 -0.484057134301863 0.644377741602899 + 29 0.941613014685086 0.000560496076539 0.447549722082640 + 29 0.319275123598267 0.468499566288971 -0.001555776900215 + 29 0.165804645093333 0.251501059357460 0.735679675496401 + 29 -0.504007731549005 -0.506220100435028 0.275329437014233 + 29 0.543194599956686 0.392274774473857 -0.413541781288187 + 29 -0.780472472972952 -0.822046987168523 -0.230957304985862 + 29 0.041496470003085 0.621456112030633 -0.501086025103539 + 29 -0.476856343857784 -0.605594226993746 -0.254390950913385 + 29 0.225832860992750 -0.174539440623575 0.434462223076904 + 29 -0.619442131950770 0.038638536929791 0.346525681051039 + 29 -0.338739332529975 -0.189873918822866 0.122636566154518 + 29 0.631125127577874 0.290113574861253 -0.569415450462978 + 29 -0.830806366717370 -0.064398353746320 0.354908003088562 + 29 -0.349084083055220 0.300698244697255 -0.604184790730573 + 29 0.478399156935554 0.750384951672314 0.146961233970488 + 29 0.694266893366867 -0.640563154701743 -0.682855191161643 + 29 0.661262557434022 -1.031476674394217 -0.698198922879634 + 29 -0.686397847202315 0.496398803100992 0.312568450087125 + 29 0.067811432650597 -0.113648714484058 0.157309980736122 + 29 0.747831600207889 0.286675570716854 -0.485937668671478 + 29 0.459675260707103 -0.672578070129450 -0.458017222236875 + 29 0.086468793068388 -0.698679847014533 0.419488431288303 + 29 -0.590479556186535 -0.721067770201609 0.617023891529426 + 29 0.188652400597222 -0.507945850356488 0.380340130048189 + 29 0.417378636386054 0.049134336535759 -0.749531994932654 + 29 -0.071023996022929 0.173415759646672 0.513362114126151 + 29 0.154707696467613 0.849358152470759 -0.599648534226886 + 29 -0.642788057987481 -1.017282460531724 0.570785553514778 + 29 0.541619691401192 0.566344362597462 -0.180553418431851 + 29 0.731847788185588 -0.150622439710454 -0.089276299009029 + 29 0.800668476794386 0.502293223433372 0.453328297502164 + 29 0.258017942179166 0.142670583081106 0.749122025550321 + 29 -0.605907629345469 0.193790735155376 -0.025131894480947 + 29 0.191914021345994 0.243190541686418 0.866397914107040 + 29 0.603870957127313 -0.509480090590195 -0.032117358689695 + 29 -0.601022482758169 0.711196043548902 -0.506401725333063 + 29 -0.782944167667766 -0.538303841201973 0.301460212680515 + 29 0.541815838995958 0.055879401059774 -0.068665532423866 + 29 -0.704543110871656 0.193156661365811 -0.657101862523272 + 29 -0.143273882122948 -0.089026029005806 0.732219513340377 + 29 -0.183045677739997 0.252758597652902 -0.772706995103898 + 29 -0.803659798345947 0.094268751011073 0.036257462392854 + 29 0.345096770959482 0.335351657535382 -0.218902432290734 + 29 -0.072844944557102 -0.296534934284523 0.055155518785130 + 29 -0.880355721146104 -0.820046756759369 -0.244636218079079 + 29 -0.194405402802646 0.624799801663757 0.900710740376118 + 29 0.436578185787815 -0.846471365149526 0.239232842168240 + 29 0.634001224183004 -0.184432503763298 0.024474624425050 + 29 -0.718826959289793 -0.438399044695714 -0.701582113409663 + 29 -0.652518345684726 0.379081690511441 -0.571603142972755 + 29 -0.826030948404769 0.354374455048762 0.879424000990251 + 29 0.448659438249148 0.048604927027953 -0.092162853089414 + 29 0.641745782653483 0.733413855440634 0.184386362178773 + 29 -0.417451130383944 0.405493852614589 -0.859700335126552 + 29 0.708484794364761 -0.039641344826580 -0.699279553576311 + 29 0.346052589793305 -0.070987084731476 0.652239040597626 + 29 -0.124915656525407 0.791375114441882 -0.059370984316575 + 29 -0.808778038598951 0.757057109019675 0.316369990375016 + 29 0.771143637153089 -0.546886812215530 -0.166973066036531 + 29 0.963596184582595 -0.712545228297404 -0.112279569940471 + 29 -0.401061434740840 0.347412794126932 0.493030207474276 + 29 0.235348789390926 0.991364689673696 0.806310609443469 + Velocity (bohr/fs) + 29 -0.000319648863237 -0.000623737746572 -0.002938866297943 + 29 -0.009580367744316 0.002183763286058 -0.006607878425531 + 29 -0.003029833925696 -0.010708114656489 -0.005162444874217 + 29 0.004295748039570 0.004355478504165 0.003350583570329 + 29 -0.016537612620983 -0.002942789537948 -0.006508917519160 + 29 0.000243313754474 -0.008279590173957 0.002574296795663 + 29 0.004517524852261 -0.006394595970038 -0.004577768558127 + 29 0.001535680005085 -0.005732566283337 -0.006979075481637 + 29 -0.002644409089186 -0.013677073497798 0.009918803815164 + 29 -0.011170331131699 -0.011180064059776 0.009458867832671 + 29 -0.002027150843961 0.001825402467544 0.017629375573693 + 29 0.003585922836038 0.007517036475295 0.007268719046164 + 29 0.000179402905532 -0.001117034907294 -0.001180773372921 + 29 -0.002238944316646 0.002155385290002 0.015281701382792 + 29 0.016350088849559 -0.001260994366780 -0.005066371084425 + 29 -0.004579118806747 -0.005030104391052 0.007827617459443 + 29 -0.005413626246477 0.007856630743937 -0.001095827497176 + 29 -0.001887752097928 -0.002348108320666 -0.001374713805054 + 29 0.006145827049057 0.001933084478564 0.012853270739973 + 29 -0.000041200770643 -0.007186387223502 0.007442463228453 + 29 -0.000029699828687 -0.005813897269124 0.010887270646818 + 29 0.009639702547264 -0.004209363608117 0.003918967736424 + 29 -0.007363458090521 -0.011450882603724 0.008630409403234 + 29 0.000638133010495 0.013749421550578 -0.010956011610244 + 29 0.000893735524629 0.007644895999305 0.009370201393338 + 29 0.002768515650480 -0.003624789449781 -0.013607192183204 + 29 0.003168443602832 0.004400836763311 -0.003871920263031 + 29 -0.004603955028828 -0.004504026053550 0.012154429419770 + 29 0.009148534600374 0.009966185585517 -0.003976480902537 + 29 0.006287677577798 0.006026725581184 -0.002098151846986 + 29 0.009859945616381 -0.002546686471046 -0.014732711899113 + 29 0.008286638299767 -0.005602946057312 -0.004513565274721 + 29 -0.001898384542154 -0.010963103377747 0.007821048051870 + 29 0.000497011562741 -0.004384677297574 0.007823198737830 + 29 0.003128686812754 -0.003901398263827 -0.012312372751185 + 29 -0.000777619398983 0.002568498212607 0.002438864414434 + 29 0.010544032802923 0.000423669362950 0.001359675049100 + 29 -0.003448722374722 -0.003623968979449 0.000703806389045 + 29 0.000462042548347 0.000762675720822 0.015435195132854 + 29 -0.002079076091265 -0.004809708103234 0.023850174214784 + 29 0.001836558592654 0.007007464268783 0.014495952779919 + 29 0.004602294748226 -0.004012027504541 0.005715616041482 + 29 0.000241216585053 -0.000742600328683 0.012805303742585 + 29 -0.001455694542296 0.007185166587059 0.004469606861842 + 29 0.002739525567659 -0.008557407918839 0.016843178219651 + 29 0.002385545138221 0.000525291433926 0.002250790178273 + 29 -0.001845833088166 -0.003188283370258 0.012065528121811 + 29 0.011352573747383 -0.000020206529992 0.009746986777349 + 29 -0.001246623253650 0.001635856109921 -0.008282313179109 + 29 0.004375939608757 -0.008353034537225 -0.001087528196089 + 29 -0.012518706833328 0.005916862614324 -0.006956465896499 + 29 -0.009506450644209 -0.002997236938884 -0.004747480787836 + 29 0.007762233494171 0.005895897651011 -0.005550657298301 + 29 -0.007628185401489 0.008659236688089 0.001660665760145 + 29 -0.006011971760983 -0.003869869684861 -0.004375297158937 + 29 0.010934747265203 0.010338368722822 -0.000626850684418 + 29 0.009058310624086 0.002376417625194 -0.003941383185824 + 29 0.009978180631132 0.000968196427964 0.011861807769337 + 29 -0.010155557928421 -0.006875325035269 0.005729305314347 + 29 -0.003870043356125 0.005539236560834 -0.005147386507132 + 29 0.000618327375697 0.009731151681224 0.004488612631077 + 29 0.001451246644950 -0.004595862153016 -0.012889303469772 + 29 -0.002702746014985 0.002784538149295 0.003465669947631 + 29 0.002942919647941 0.009373279074954 -0.002840950528746 + 29 0.004903187492660 -0.001592466006192 -0.004543131527141 + 29 -0.003265844273618 0.008319485618415 0.007651963775977 + 29 -0.004102973741414 0.003364388606222 -0.005830468560312 + 29 0.002417737626482 0.001453741869186 0.008841213608526 + 29 0.003365228299391 -0.003281539388864 -0.003536276699033 + 29 -0.001964928248207 -0.007073414612283 -0.001412178421492 + 29 0.000759187863223 0.004099309786124 0.006797927600573 + 29 -0.002821079901729 -0.004655208988512 0.000726545885843 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459074E+06 + 29 0.1661428865E+03 -0.1678752373E+04 0.1899785980E+02 + 29 0.1662170670E+03 -0.1678600393E+04 0.1900002669E+02 + 29 0.1661835074E+03 -0.1678498972E+04 0.1900001157E+02 + 29 0.1662192282E+03 -0.1678353469E+04 0.1900149455E+02 + 29 0.1662387414E+03 -0.1678327839E+04 0.1900069664E+02 + 29 0.1662611116E+03 -0.1678190946E+04 0.1900310991E+02 + 29 0.1661611362E+03 -0.1678679856E+04 0.1900140051E+02 + 29 0.1661734661E+03 -0.1678874044E+04 0.1899530577E+02 + 29 0.1662089363E+03 -0.1678504099E+04 0.1899899659E+02 + 29 0.1661674668E+03 -0.1679078925E+04 0.1899453650E+02 + 29 0.1662473750E+03 -0.1678166913E+04 0.1900246976E+02 + 29 0.1662141346E+03 -0.1678561881E+04 0.1900071186E+02 + 29 0.1661985064E+03 -0.1678327088E+04 0.1900070508E+02 + 29 0.1662167376E+03 -0.1678223837E+04 0.1900205884E+02 + 29 0.1662030468E+03 -0.1678548820E+04 0.1899827148E+02 + 29 0.1662817154E+03 -0.1678237409E+04 0.1900280581E+02 + 29 0.1662464757E+03 -0.1678403157E+04 0.1900096785E+02 + 29 0.1661284393E+03 -0.1678721133E+04 0.1900159150E+02 + 29 0.1661579846E+03 -0.1678729801E+04 0.1899712695E+02 + 29 0.1662329853E+03 -0.1678367666E+04 0.1899874219E+02 + 29 0.1662061911E+03 -0.1678383138E+04 0.1899972721E+02 + 29 0.1662192303E+03 -0.1678728418E+04 0.1899694354E+02 + 29 0.1661590774E+03 -0.1678944209E+04 0.1899758732E+02 + 29 0.1661600529E+03 -0.1678437607E+04 0.1900069214E+02 + 29 0.1661539925E+03 -0.1679078817E+04 0.1899356045E+02 + 29 0.1662614803E+03 -0.1678172961E+04 0.1900295618E+02 + 29 0.1662899114E+03 -0.1678129576E+04 0.1900185987E+02 + 29 0.1662109009E+03 -0.1678663376E+04 0.1899778705E+02 + 29 0.1662131392E+03 -0.1678122155E+04 0.1900453559E+02 + 29 0.1661373602E+03 -0.1678748595E+04 0.1899631681E+02 + 29 0.1662491978E+03 -0.1678192133E+04 0.1900098352E+02 + 29 0.1661422533E+03 -0.1678676604E+04 0.1899922611E+02 + 29 0.1661806860E+03 -0.1678517918E+04 0.1900098874E+02 + 29 0.1662215991E+03 -0.1678292103E+04 0.1900460368E+02 + 29 0.1662000064E+03 -0.1678445061E+04 0.1899851358E+02 + 29 0.1662011289E+03 -0.1678453036E+04 0.1899843521E+02 + 29 0.1662866728E+03 -0.1678485922E+04 0.1899858461E+02 + 29 0.1663346807E+03 -0.1678215131E+04 0.1900270220E+02 + 29 0.1662078303E+03 -0.1678330363E+04 0.1899881754E+02 + 29 0.1661749937E+03 -0.1678400025E+04 0.1900053593E+02 + 29 0.1661885085E+03 -0.1678522650E+04 0.1900217704E+02 + 29 0.1662289981E+03 -0.1678358773E+04 0.1899988586E+02 + 29 0.1661920464E+03 -0.1678477741E+04 0.1899824160E+02 + 29 0.1662575970E+03 -0.1678236269E+04 0.1900233795E+02 + 29 0.1661875258E+03 -0.1678559375E+04 0.1899847991E+02 + 29 0.1662440199E+03 -0.1678379680E+04 0.1900105847E+02 + 29 0.1661940665E+03 -0.1678433060E+04 0.1900056447E+02 + 29 0.1661443255E+03 -0.1678780858E+04 0.1899694027E+02 + 29 0.1662957084E+03 -0.1677965095E+04 0.1900241781E+02 + 29 0.1662200667E+03 -0.1678476761E+04 0.1899937915E+02 + 29 0.1662514311E+03 -0.1678408626E+04 0.1899841727E+02 + 29 0.1662650845E+03 -0.1678105973E+04 0.1900294244E+02 + 29 0.1662085730E+03 -0.1678308004E+04 0.1900002016E+02 + 29 0.1661154323E+03 -0.1678662271E+04 0.1899853539E+02 + 29 0.1661767271E+03 -0.1678483026E+04 0.1899989396E+02 + 29 0.1662319665E+03 -0.1678217591E+04 0.1900262755E+02 + 29 0.1662683772E+03 -0.1678125945E+04 0.1900169382E+02 + 29 0.1661431844E+03 -0.1678537331E+04 0.1899896690E+02 + 29 0.1661826544E+03 -0.1678785218E+04 0.1899818127E+02 + 29 0.1661461831E+03 -0.1678526807E+04 0.1900128640E+02 + 29 0.1662229543E+03 -0.1678427055E+04 0.1899964163E+02 + 29 0.1661595469E+03 -0.1678584014E+04 0.1899790395E+02 + 29 0.1662147156E+03 -0.1678320453E+04 0.1900332543E+02 + 29 0.1662306482E+03 -0.1678551367E+04 0.1899847912E+02 + 29 0.1661991103E+03 -0.1678495244E+04 0.1899991979E+02 + 29 0.1662300038E+03 -0.1678343325E+04 0.1899954016E+02 + 29 0.1662148571E+03 -0.1678104901E+04 0.1900432091E+02 + 29 0.1662102117E+03 -0.1678432516E+04 0.1899930097E+02 + 29 0.1661638849E+03 -0.1678778686E+04 0.1899728253E+02 + 29 0.1662543280E+03 -0.1678149142E+04 0.1900390100E+02 + 29 0.1662352068E+03 -0.1678486051E+04 0.1899844388E+02 + 29 0.1662189770E+03 -0.1678508024E+04 0.1899960422E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3900000000E+02, Etot,Ep,Ek (eV) = -0.3576671883E+06 -0.3576787070E+06 0.1151866048E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3900000000E+02 0.12377E+04 0.50000E+03 0.42438E+03 0.10000E+03 0.16551E+05 + TOTAL MOMENTUM + 0.26082E+01 -0.24634E+01 0.11006E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7277257844E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725813E+03 -0.191039E+01 0.127566E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.191039E+01 0.725886E+03 -0.330034E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.127562E+00 -0.330020E+00 0.726868E+03 + Pressure Internal(Hartree/bohr^3) + -0.4624077658E-02 0.1217088574E-04 -0.8126959888E-06 + 0.1217088574E-04 -0.4624540108E-02 0.2102566756E-05 + -0.8126959888E-06 0.2102566756E-05 -0.4630801577E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997036922649352 0.998252498860053 0.005904824448058 1 1 1 + 29 0.160016164663204 0.175297909128522 0.988462987144383 1 1 1 + 29 0.157966680562039 0.991285224188676 0.247765064781198 1 1 1 + 29 0.007840193173765 0.163265692761376 0.261168479313817 1 1 1 + 29 0.986698378031364 0.001069711556318 0.482783171709914 1 1 1 + 29 0.161704372638807 0.158703117371635 0.496991462273452 1 1 1 + 29 0.174443449425078 0.993927776832925 0.737054779042022 1 1 1 + 29 0.004761599796814 0.166211440079344 0.734951602948885 1 1 1 + 29 0.996179669163171 0.322176107432912 0.008151645143232 1 1 1 + 29 0.153789477614769 0.488175330750743 0.016949639333616 1 1 1 + 29 0.173705087472932 0.334654527079299 0.272699770695848 1 1 1 + 29 0.005620595332891 0.509367264799022 0.258110118719470 1 1 1 + 29 0.001472155430312 0.334631689435337 0.509725097144531 1 1 1 + 29 0.162017625024220 0.497198675221697 0.517685240497024 1 1 1 + 29 0.181000400722929 0.334219350186261 0.740485010781633 1 1 1 + 29 0.990932987903543 0.489696372376364 0.755009404674790 1 1 1 + 29 0.996490438202014 0.677225033325795 0.993298786103780 1 1 1 + 29 0.161442385529203 0.826785726711078 0.994948227334582 1 1 1 + 29 0.172603762353870 0.666315490100893 0.268562800511245 1 1 1 + 29 0.995360337515616 0.828939054440124 0.260824300614214 1 1 1 + 29 0.996677537809589 0.661631100646703 0.512867235582006 1 1 1 + 29 0.178759897721030 0.833229404463279 0.498740907734910 1 1 1 + 29 0.155122256072481 0.658842695074732 0.764394775219036 1 1 1 + 29 0.998053316646252 0.843432205475576 0.733302849811577 1 1 1 + 29 0.337330128654399 0.011210470285614 0.010672021617036 1 1 1 + 29 0.507851298414369 0.159168087996035 0.978234323875141 1 1 1 + 29 0.507475644983943 0.994108084846485 0.238496034278297 1 1 1 + 29 0.324388470468510 0.168549189198928 0.264984830232944 1 1 1 + 29 0.339659631169824 0.003962090617141 0.498883437500756 1 1 1 + 29 0.510594757181770 0.173591670962183 0.493423298305300 1 1 1 + 29 0.510508952870631 0.994143984289025 0.730292308861002 1 1 1 + 29 0.338863450932915 0.157205753976950 0.751385421889120 1 1 1 + 29 0.326389766322654 0.319879002586728 0.016130334588790 1 1 1 + 29 0.501560478675069 0.494531660135456 0.012146315214132 1 1 1 + 29 0.505472539028213 0.330755198265669 0.230397865940373 1 1 1 + 29 0.331755729700468 0.502498765801733 0.258689934555060 1 1 1 + 29 0.341530460658586 0.340467046925000 0.494374034846322 1 1 1 + 29 0.492960430723353 0.489862165930090 0.509759475423340 1 1 1 + 29 0.505213309746641 0.339077323840907 0.761129374501084 1 1 1 + 29 0.338328106343473 0.495935027210802 0.772626468796494 1 1 1 + 29 0.340972731262952 0.675224057417446 0.020106594818710 1 1 1 + 29 0.505682849812329 0.831891894832944 0.015695789524957 1 1 1 + 29 0.494838032892472 0.668217294157009 0.262929361894469 1 1 1 + 29 0.335280098989271 0.839723701239217 0.264799472974445 1 1 1 + 29 0.339775506673740 0.657369450326676 0.517124082992678 1 1 1 + 29 0.496339892755324 0.839115558638435 0.495094252145868 1 1 1 + 29 0.492465280903036 0.659390376578118 0.766887979088478 1 1 1 + 29 0.345023862732813 0.834729921932055 0.758603091193123 1 1 1 + 29 0.660030831940268 0.002312762600560 0.983852904038959 1 1 1 + 29 0.834591571583371 0.161285494785132 0.007226657330198 1 1 1 + 29 0.825008954050991 0.006385857780995 0.234659963928820 1 1 1 + 29 0.654883828835550 0.165906070034151 0.243522002732828 1 1 1 + 29 0.673786179031855 0.006484907971387 0.492085376653845 1 1 1 + 29 0.828646593303038 0.169994454350600 0.501910684857522 1 1 1 + 29 0.822313436282927 0.991082587745487 0.742589666359065 1 1 1 + 29 0.671855500102106 0.177845490761756 0.759302884476221 1 1 1 + 29 0.676198081046592 0.328413478463686 0.000319856644682 1 1 1 + 29 0.845156687992995 0.498427239031290 0.013102394728336 1 1 1 + 29 0.820585921919508 0.325040285870998 0.246255563620714 1 1 1 + 29 0.659757573090198 0.506144832545270 0.238660859719019 1 1 1 + 29 0.659825435734000 0.342696360147618 0.514838557237278 1 1 1 + 29 0.837702889626832 0.497319443842989 0.487218365274138 1 1 1 + 29 0.837533582840647 0.341221914319365 0.755239682646363 1 1 1 + 29 0.664970452820172 0.509018719550488 0.736815958620177 1 1 1 + 29 0.675245959462328 0.665169364271003 0.987995989123657 1 1 1 + 29 0.833638885017361 0.838275536700031 0.013986496702352 1 1 1 + 29 0.829883984864791 0.674666025457303 0.244289415363029 1 1 1 + 29 0.661368585610031 0.840083223449158 0.262218642181152 1 1 1 + 29 0.675641855528783 0.660024933309880 0.494531827783308 1 1 1 + 29 0.839160704836132 0.822491765173233 0.498085247193220 1 1 1 + 29 0.831403677232401 0.672560309610544 0.761584146084745 1 1 1 + 29 0.666823864171765 0.837494835519511 0.760093048498009 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002963077350649 -0.001747501139948 0.005904824448057 1 1 1 + 29 0.160016164663204 0.175297909128522 -0.011537012855616 1 1 1 + 29 0.157966680562039 -0.008714775811324 0.247765064781197 1 1 1 + 29 0.007840193173765 0.163265692761376 0.261168479313818 1 1 1 + 29 -0.013301621968636 0.001069711556318 0.482783171709914 1 1 1 + 29 0.161704372638807 0.158703117371635 0.496991462273453 1 1 1 + 29 0.174443449425078 -0.006072223167075 0.737054779042023 1 1 1 + 29 0.004761599796815 0.166211440079345 0.734951602948885 1 1 1 + 29 -0.003820330836828 0.322176107432912 0.008151645143232 1 1 1 + 29 0.153789477614769 0.488175330750743 0.016949639333616 1 1 1 + 29 0.173705087472932 0.334654527079299 0.272699770695848 1 1 1 + 29 0.005620595332892 0.509367264799023 0.258110118719470 1 1 1 + 29 0.001472155430311 0.334631689435336 0.509725097144531 1 1 1 + 29 0.162017625024220 0.497198675221697 0.517685240497024 1 1 1 + 29 0.181000400722930 0.334219350186260 0.740485010781633 1 1 1 + 29 -0.009067012096456 0.489696372376363 0.755009404674791 1 1 1 + 29 -0.003509561797986 0.677225033325794 -0.006701213896219 1 1 1 + 29 0.161442385529204 0.826785726711078 -0.005051772665418 1 1 1 + 29 0.172603762353870 0.666315490100893 0.268562800511245 1 1 1 + 29 -0.004639662484384 0.828939054440124 0.260824300614214 1 1 1 + 29 -0.003322462190411 0.661631100646702 0.512867235582005 1 1 1 + 29 0.178759897721030 0.833229404463280 0.498740907734910 1 1 1 + 29 0.155122256072480 0.658842695074733 0.764394775219035 1 1 1 + 29 -0.001946683353748 0.843432205475576 0.733302849811577 1 1 1 + 29 0.337330128654398 0.011210470285615 0.010672021617036 1 1 1 + 29 0.507851298414370 0.159168087996035 -0.021765676124859 1 1 1 + 29 0.507475644983942 -0.005891915153515 0.238496034278297 1 1 1 + 29 0.324388470468510 0.168549189198929 0.264984830232944 1 1 1 + 29 0.339659631169823 0.003962090617141 0.498883437500757 1 1 1 + 29 0.510594757181771 0.173591670962183 0.493423298305300 1 1 1 + 29 0.510508952870632 -0.005856015710975 0.730292308861003 1 1 1 + 29 0.338863450932915 0.157205753976950 0.751385421889120 1 1 1 + 29 0.326389766322654 0.319879002586728 0.016130334588791 1 1 1 + 29 0.501560478675068 0.494531660135456 0.012146315214132 1 1 1 + 29 0.505472539028213 0.330755198265669 0.230397865940374 1 1 1 + 29 0.331755729700467 0.502498765801733 0.258689934555059 1 1 1 + 29 0.341530460658585 0.340467046925000 0.494374034846322 1 1 1 + 29 0.492960430723353 0.489862165930089 0.509759475423340 1 1 1 + 29 0.505213309746642 0.339077323840907 0.761129374501084 1 1 1 + 29 0.338328106343473 0.495935027210802 0.772626468796494 1 1 1 + 29 0.340972731262952 0.675224057417446 0.020106594818710 1 1 1 + 29 0.505682849812329 0.831891894832943 0.015695789524957 1 1 1 + 29 0.494838032892472 0.668217294157009 0.262929361894469 1 1 1 + 29 0.335280098989272 0.839723701239218 0.264799472974445 1 1 1 + 29 0.339775506673740 0.657369450326676 0.517124082992677 1 1 1 + 29 0.496339892755325 0.839115558638435 0.495094252145868 1 1 1 + 29 0.492465280903036 0.659390376578118 0.766887979088478 1 1 1 + 29 0.345023862732813 0.834729921932055 0.758603091193123 1 1 1 + 29 0.660030831940268 0.002312762600559 -0.016147095961041 1 1 1 + 29 0.834591571583371 0.161285494785132 0.007226657330198 1 1 1 + 29 0.825008954050991 0.006385857780994 0.234659963928820 1 1 1 + 29 0.654883828835551 0.165906070034151 0.243522002732828 1 1 1 + 29 0.673786179031854 0.006484907971387 0.492085376653845 1 1 1 + 29 0.828646593303038 0.169994454350600 0.501910684857523 1 1 1 + 29 0.822313436282928 -0.008917412254512 0.742589666359065 1 1 1 + 29 0.671855500102105 0.177845490761756 0.759302884476222 1 1 1 + 29 0.676198081046593 0.328413478463686 0.000319856644682 1 1 1 + 29 0.845156687992995 0.498427239031291 0.013102394728336 1 1 1 + 29 0.820585921919508 0.325040285870998 0.246255563620714 1 1 1 + 29 0.659757573090198 0.506144832545270 0.238660859719018 1 1 1 + 29 0.659825435734000 0.342696360147618 0.514838557237277 1 1 1 + 29 0.837702889626831 0.497319443842988 0.487218365274138 1 1 1 + 29 0.837533582840647 0.341221914319365 0.755239682646363 1 1 1 + 29 0.664970452820173 0.509018719550489 0.736815958620178 1 1 1 + 29 0.675245959462328 0.665169364271003 -0.012004010876343 1 1 1 + 29 0.833638885017361 0.838275536700031 0.013986496702353 1 1 1 + 29 0.829883984864792 0.674666025457303 0.244289415363029 1 1 1 + 29 0.661368585610030 0.840083223449157 0.262218642181151 1 1 1 + 29 0.675641855528782 0.660024933309880 0.494531827783308 1 1 1 + 29 0.839160704836132 0.822491765173234 0.498085247193220 1 1 1 + 29 0.831403677232401 0.672560309610543 0.761584146084745 1 1 1 + 29 0.666823864171765 0.837494835519511 0.760093048498008 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.347532429391253 -0.103900171047397 0.611114692746018 + 29 -0.256196376718867 1.018743318795160 -0.396571329324198 + 29 -0.722235523007361 -0.303098026230612 0.061750474292056 + 29 0.714836215941316 -0.564558355516761 0.626830596364642 + 29 -0.291005768151065 0.182655068304558 -0.729704813437223 + 29 -0.546010744562576 -0.188600614345402 -0.507573809418302 + 29 0.427083536254034 -0.265694233670725 -0.760822166746986 + 29 0.541566503169228 0.356854690446336 -0.664026146297711 + 29 -0.040405473365557 -0.421010754751199 -0.051725368939990 + 29 -0.719169864737032 -0.489470198013562 0.657069010266845 + 29 0.906170695927411 -0.000300714524497 0.478381051147021 + 29 0.310717563785407 0.474377061221285 0.003210388488598 + 29 0.170783220003762 0.243415037602338 0.699550472844515 + 29 -0.524379524886288 -0.493862134693064 0.320758419635374 + 29 0.590967605192454 0.415574846858424 -0.428158121157027 + 29 -0.782601802586654 -0.813954804378788 -0.215463236785258 + 29 0.035326886126145 0.626779570521687 -0.507758463295944 + 29 -0.478293232328177 -0.602602517992628 -0.246721826426422 + 29 0.238081968969196 -0.162610850094624 0.450191212905807 + 29 -0.626063112959995 0.028392115651168 0.369062268097279 + 29 -0.326062275149249 -0.210379798308594 0.139957729446668 + 29 0.632026105330887 0.275011728616389 -0.584937559081453 + 29 -0.848341527757069 -0.094144224587995 0.339409860562930 + 29 -0.355719377315563 0.350030241578744 -0.639256519940075 + 29 0.488732171587052 0.752972905320789 0.169057488894401 + 29 0.687367955058640 -0.639317590012687 -0.705316205458723 + 29 0.664619956286095 -1.001624530422227 -0.709746925302114 + 29 -0.688617360967549 0.459784592092904 0.347344302397747 + 29 0.086137135593524 -0.057606565663225 0.137574220463427 + 29 0.744320237326599 0.280402621084689 -0.503782299953602 + 29 0.463828469847553 -0.701276709081892 -0.486744107317371 + 29 0.113743037759771 -0.703176889575697 0.402592010764218 + 29 -0.567027146098701 -0.719857251617607 0.613956905519677 + 29 0.197216486168160 -0.544614793269351 0.396169394864216 + 29 0.421669238799646 0.053448351157011 -0.792110760621469 + 29 -0.061959559621029 0.192713442885276 0.511552960354521 + 29 0.168850605492507 0.844871815818049 -0.602865186647618 + 29 -0.654680183290786 -1.026330290029920 0.536031424430345 + 29 0.527207869386957 0.543950077987011 -0.125744165476914 + 29 0.720799168271833 -0.170263667862201 -0.054522009688272 + 29 0.803097063078310 0.524493781976437 0.472979961281619 + 29 0.250835525722618 0.132710754621946 0.734862851431346 + 29 -0.587795067818725 0.185054216454479 -0.008036704238236 + 29 0.155524440224244 0.258790002873772 0.874329526160961 + 29 0.614124715419910 -0.524728544512158 -0.012668102157226 + 29 -0.586725530781703 0.719804473317948 -0.487747369300401 + 29 -0.782124385689207 -0.529534142955908 0.305987501379887 + 29 0.566116230125655 0.035850109244606 -0.048121372132441 + 29 -0.692699882204810 0.200054112769655 -0.662252142069632 + 29 -0.128710096890284 -0.121225373786579 0.741273084582549 + 29 -0.232942845908156 0.256107766248881 -0.789210121169384 + 29 -0.837328422202570 0.078565753898416 0.057765541142572 + 29 0.369296249588344 0.345046181285955 -0.234311517253366 + 29 -0.105420289885732 -0.277956845507384 0.061850018995743 + 29 -0.889010508842657 -0.833000558473127 -0.256591056402608 + 29 -0.162537118181778 0.661154775485059 0.897773439353648 + 29 0.445891494948481 -0.842841884158397 0.213644512259506 + 29 0.646309022657329 -0.162692323138963 0.035690708812439 + 29 -0.731133708844207 -0.443845887629443 -0.671676917437871 + 29 -0.673856629035441 0.400073564163096 -0.587966200958429 + 29 -0.801099704645128 0.365417969423066 0.885189473375713 + 29 0.453859625117331 0.035509491406307 -0.137243905728637 + 29 0.609477104078326 0.724061025596852 0.197312512508230 + 29 -0.409141151867064 0.434312154892104 -0.864466891019082 + 29 0.721191357042246 -0.041910613078335 -0.724915148142593 + 29 0.346417409037952 -0.049286331282539 0.683106874348930 + 29 -0.137513094473284 0.804345493195537 -0.079765371489012 + 29 -0.783083686424076 0.759007405567220 0.328874245684782 + 29 0.769696142049364 -0.550165797850804 -0.182947186432941 + 29 0.963369098056152 -0.718764740509017 -0.125543090415083 + 29 -0.415461740679767 0.344051430669074 0.515945739541236 + 29 0.230082540564749 0.992935862363024 0.813563962575018 + Velocity (bohr/fs) + 29 -0.000245685633162 -0.000650950026549 -0.003405643461649 + 29 -0.010423072962784 0.002088833632424 -0.007118741709756 + 29 -0.003098715539187 -0.011643204216147 -0.005678314870322 + 29 0.004492202313148 0.004946562575180 0.003479918913140 + 29 -0.018028745663511 -0.003282997385120 -0.006905887398228 + 29 0.000433228966106 -0.009011461859443 0.002971825273378 + 29 0.004816756999913 -0.006926695894056 -0.004787679657250 + 29 0.001521737562471 -0.006388095561731 -0.007445830574408 + 29 -0.002880985504920 -0.014861586855852 0.010883967602035 + 29 -0.012022616979962 -0.012099305773553 0.010164777255515 + 29 -0.002498079609484 0.001999341116556 0.019170449949694 + 29 0.003833006223076 0.008091764681790 0.007961246335587 + 29 0.000145912374100 -0.001297884714844 -0.001509027601434 + 29 -0.002297769370812 0.002511126129121 0.016648596266374 + 29 0.017737938136587 -0.001502598865780 -0.005422735172078 + 29 -0.004780620416651 -0.005263628054222 0.008640758788272 + 29 -0.005941141347278 0.008417829835601 -0.001048640258750 + 29 -0.001924112944956 -0.002390312277372 -0.001430419272474 + 29 0.006661854487128 0.002167999077929 0.013945342265704 + 29 0.000142072324752 -0.007881390951880 0.008044245490830 + 29 0.000067389436483 -0.006307857026468 0.011885459951391 + 29 0.010368603017557 -0.004695493337488 0.004465981207211 + 29 -0.007812887010589 -0.012518428339463 0.009348610796618 + 29 0.000804885199492 0.014962063523771 -0.011813330885793 + 29 0.000833556560634 0.008147569857364 0.010215770291668 + 29 0.002824720491447 -0.003777898763079 -0.014695440437579 + 29 0.003271144863917 0.005125852983317 -0.004029335189145 + 29 -0.004836089108693 -0.005077016011139 0.013213673530603 + 29 0.009997335813960 0.010941794742008 -0.004399797421971 + 29 0.006662680269068 0.006515896058407 -0.002149369787967 + 29 0.010660886430812 -0.002582918292207 -0.015994877265817 + 29 0.009046339459167 -0.005926258905901 -0.005067308683559 + 29 -0.001905344406690 -0.011791416687757 0.008381449200544 + 29 0.000486385110066 -0.004644377229726 0.008452112070635 + 29 0.003300770315109 -0.004288655725025 -0.013254145965898 + 29 -0.000831746222493 0.002758270428881 0.002517265568418 + 29 0.011500345461455 0.000209405557161 0.001670002890722 + 29 -0.003582407464190 -0.003662210885310 0.000604530620468 + 29 0.000345434279262 0.000668488078678 0.016952348259449 + 29 -0.002495564608414 -0.005219888351247 0.026144928772607 + 29 0.001770553001962 0.007521013781751 0.015738326321998 + 29 0.004964455024865 -0.004435800655308 0.006037323488398 + 29 0.000443620717213 -0.000870317529775 0.014030752569579 + 29 -0.001646655792836 0.007794531379599 0.004633969635383 + 29 0.002817562416266 -0.009217565885957 0.018455219751989 + 29 0.002791428571475 0.000360276634958 0.002614732230086 + 29 -0.001786527614147 -0.003331659734490 0.013124184633943 + 29 0.012268056143045 -0.000035919378761 0.010693517647908 + 29 -0.001155431799883 0.001732668559853 -0.008873394623042 + 29 0.004833886315806 -0.009117554919093 -0.001412646159704 + 29 -0.013649331845847 0.006404311397060 -0.007384724536279 + 29 -0.010165861936904 -0.003308878359706 -0.005214091194820 + 29 0.008394672410934 0.006355567033852 -0.006011567915126 + 29 -0.008328428507263 0.009570888156461 0.001801356549993 + 29 -0.006319031716629 -0.003990250328853 -0.004716968691043 + 29 0.012030578147092 0.011130431173503 -0.000956908189015 + 29 0.009789015661955 0.002856816566703 -0.004385100999710 + 29 0.010736762178960 0.001112647471687 0.012983304601204 + 29 -0.010905546646544 -0.007398005188513 0.006481762314171 + 29 -0.004039539528799 0.005950069574709 -0.005463696214769 + 29 0.000921818030543 0.010550435131801 0.004651196749802 + 29 0.001453914881561 -0.005046532641353 -0.014083293070206 + 29 -0.003148401915359 0.002830871296648 0.003738610778948 + 29 0.003347644170815 0.010140415877944 -0.002852576336022 + 29 0.005155625626291 -0.001731985416805 -0.004762076869743 + 29 -0.003681187862385 0.009130486483987 0.008180563516724 + 29 -0.004454581847985 0.003445208466228 -0.006365253752641 + 29 0.002887427744365 0.001364431810546 0.009586882372086 + 29 0.003454376799152 -0.003429412942633 -0.003820723344024 + 29 -0.002441827646552 -0.007532449847128 -0.001511027216528 + 29 0.000954269211785 0.004386084490139 0.007294183344916 + 29 -0.003159909345241 -0.005397134471582 0.000552324650839 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 + 29 0.1661433653E+03 -0.1678746229E+04 0.1899765825E+02 + 29 0.1662209995E+03 -0.1678610513E+04 0.1899997112E+02 + 29 0.1661832958E+03 -0.1678530535E+04 0.1900008143E+02 + 29 0.1662189106E+03 -0.1678374216E+04 0.1900162481E+02 + 29 0.1662387640E+03 -0.1678339500E+04 0.1900073895E+02 + 29 0.1662653545E+03 -0.1678187743E+04 0.1900330007E+02 + 29 0.1661627173E+03 -0.1678691773E+04 0.1900157929E+02 + 29 0.1661759130E+03 -0.1678893516E+04 0.1899508761E+02 + 29 0.1662146353E+03 -0.1678525369E+04 0.1899912210E+02 + 29 0.1661705244E+03 -0.1679100556E+04 0.1899441949E+02 + 29 0.1662469854E+03 -0.1678184369E+04 0.1900259379E+02 + 29 0.1662206310E+03 -0.1678559995E+04 0.1900084816E+02 + 29 0.1661969637E+03 -0.1678325676E+04 0.1900062454E+02 + 29 0.1662215865E+03 -0.1678214839E+04 0.1900218680E+02 + 29 0.1662083033E+03 -0.1678585850E+04 0.1899829142E+02 + 29 0.1662833276E+03 -0.1678270832E+04 0.1900300615E+02 + 29 0.1662509949E+03 -0.1678422842E+04 0.1900106834E+02 + 29 0.1661283207E+03 -0.1678700563E+04 0.1900153069E+02 + 29 0.1661604776E+03 -0.1678729392E+04 0.1899701833E+02 + 29 0.1662350307E+03 -0.1678401505E+04 0.1899868103E+02 + 29 0.1662076603E+03 -0.1678370268E+04 0.1899956501E+02 + 29 0.1662230891E+03 -0.1678722772E+04 0.1899675704E+02 + 29 0.1661633272E+03 -0.1678933567E+04 0.1899748337E+02 + 29 0.1661620323E+03 -0.1678447143E+04 0.1900068800E+02 + 29 0.1661560509E+03 -0.1679074721E+04 0.1899314576E+02 + 29 0.1662662454E+03 -0.1678169006E+04 0.1900328575E+02 + 29 0.1662912569E+03 -0.1678155940E+04 0.1900191313E+02 + 29 0.1662164451E+03 -0.1678651073E+04 0.1899777879E+02 + 29 0.1662168354E+03 -0.1678078908E+04 0.1900456474E+02 + 29 0.1661391586E+03 -0.1678766294E+04 0.1899628690E+02 + 29 0.1662556838E+03 -0.1678233851E+04 0.1900134943E+02 + 29 0.1661424595E+03 -0.1678653769E+04 0.1899921132E+02 + 29 0.1661800059E+03 -0.1678542734E+04 0.1900112330E+02 + 29 0.1662300876E+03 -0.1678265132E+04 0.1900482239E+02 + 29 0.1662042427E+03 -0.1678446329E+04 0.1899836276E+02 + 29 0.1662007839E+03 -0.1678453220E+04 0.1899822436E+02 + 29 0.1662919557E+03 -0.1678473712E+04 0.1899842198E+02 + 29 0.1663380683E+03 -0.1678273896E+04 0.1900296461E+02 + 29 0.1662074268E+03 -0.1678376236E+04 0.1899882838E+02 + 29 0.1661761003E+03 -0.1678397173E+04 0.1900042849E+02 + 29 0.1661912454E+03 -0.1678512920E+04 0.1900226113E+02 + 29 0.1662284204E+03 -0.1678360303E+04 0.1899973967E+02 + 29 0.1661929713E+03 -0.1678480523E+04 0.1899819250E+02 + 29 0.1662610681E+03 -0.1678233309E+04 0.1900238417E+02 + 29 0.1661891592E+03 -0.1678567193E+04 0.1899837361E+02 + 29 0.1662459006E+03 -0.1678376809E+04 0.1900098538E+02 + 29 0.1661971459E+03 -0.1678446184E+04 0.1900076423E+02 + 29 0.1661446435E+03 -0.1678793856E+04 0.1899672440E+02 + 29 0.1662982512E+03 -0.1677979249E+04 0.1900261677E+02 + 29 0.1662239655E+03 -0.1678453623E+04 0.1899925660E+02 + 29 0.1662583673E+03 -0.1678360810E+04 0.1899829897E+02 + 29 0.1662714812E+03 -0.1678105883E+04 0.1900315798E+02 + 29 0.1662154124E+03 -0.1678298029E+04 0.1899998350E+02 + 29 0.1661175998E+03 -0.1678632885E+04 0.1899850494E+02 + 29 0.1661793207E+03 -0.1678495634E+04 0.1899996701E+02 + 29 0.1662357039E+03 -0.1678185998E+04 0.1900266752E+02 + 29 0.1662712775E+03 -0.1678119403E+04 0.1900166133E+02 + 29 0.1661425437E+03 -0.1678512500E+04 0.1899877421E+02 + 29 0.1661852108E+03 -0.1678789993E+04 0.1899816209E+02 + 29 0.1661492195E+03 -0.1678518508E+04 0.1900136178E+02 + 29 0.1662239492E+03 -0.1678428382E+04 0.1899961958E+02 + 29 0.1661599560E+03 -0.1678557936E+04 0.1899754561E+02 + 29 0.1662161992E+03 -0.1678317313E+04 0.1900352715E+02 + 29 0.1662325240E+03 -0.1678553284E+04 0.1899835359E+02 + 29 0.1662048772E+03 -0.1678474614E+04 0.1899993056E+02 + 29 0.1662325749E+03 -0.1678357555E+04 0.1899948826E+02 + 29 0.1662187882E+03 -0.1678083263E+04 0.1900445343E+02 + 29 0.1662110968E+03 -0.1678415348E+04 0.1899920800E+02 + 29 0.1661673393E+03 -0.1678765955E+04 0.1899730311E+02 + 29 0.1662577731E+03 -0.1678156758E+04 0.1900417480E+02 + 29 0.1662395889E+03 -0.1678505482E+04 0.1899847922E+02 + 29 0.1662199344E+03 -0.1678486384E+04 0.1899940398E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4000000000E+02, Etot,Ep,Ek (eV) = -0.3576654014E+06 -0.3576784959E+06 0.1309441885E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4000000000E+02 0.14070E+04 0.50000E+03 0.44894E+03 0.10000E+03 0.17958E+05 + TOTAL MOMENTUM + 0.28044E+01 -0.26490E+01 0.11835E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.5039360006E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725321E+03 -0.202397E+01 0.132803E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.202397E+01 0.725538E+03 -0.409429E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.132850E+00 -0.409435E+00 0.726472E+03 + Pressure Internal(Hartree/bohr^3) + -0.4620943436E-02 0.1289449924E-04 -0.8462221780E-06 + 0.1289449924E-04 -0.4622328192E-02 0.2608448304E-05 + -0.8462221780E-06 0.2608448304E-05 -0.4628277109E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997026948410186 0.998220363289079 0.005640530080530 1 1 1 + 29 0.159491771328372 0.175396239725517 0.987928085360356 1 1 1 + 29 0.157815296476024 0.990699563229014 0.247334433475356 1 1 1 + 29 0.008061975782430 0.163519353244897 0.261425421695837 1 1 1 + 29 0.985790273927112 0.000902700940093 0.482267880057224 1 1 1 + 29 0.161730058759089 0.158249513446082 0.497221820907328 1 1 1 + 29 0.174683627250763 0.993579956024837 0.736700212473290 1 1 1 + 29 0.004834636498481 0.165886458746778 0.734394736246832 1 1 1 + 29 0.996034511925350 0.321428798187617 0.008976363577493 1 1 1 + 29 0.153187570487925 0.487567947000866 0.017712468149365 1 1 1 + 29 0.173572645503715 0.334755461089616 0.274146417020290 1 1 1 + 29 0.005811924058088 0.509772442986069 0.258712941515835 1 1 1 + 29 0.001478328006403 0.334564467839793 0.509603494882509 1 1 1 + 29 0.161905292125343 0.497328894541173 0.518942574514726 1 1 1 + 29 0.181891727934689 0.334140591013472 0.740078868289797 1 1 1 + 29 0.990697118759013 0.489436338856774 0.755665974973724 1 1 1 + 29 0.996190267156540 0.677645607114101 0.993224701430714 1 1 1 + 29 0.161348593715126 0.826669268640583 0.994842496631369 1 1 1 + 29 0.172938406241481 0.666426072647839 0.269614076909496 1 1 1 + 29 0.995371884713368 0.828540983039253 0.261429573489833 1 1 1 + 29 0.996683218372858 0.661314133879400 0.513765781637242 1 1 1 + 29 0.179278914919761 0.832990441997673 0.499085220594415 1 1 1 + 29 0.154733769669029 0.658211390339076 0.765099130517244 1 1 1 + 29 0.998096435150554 0.844185083064930 0.732414999407033 1 1 1 + 29 0.337368793413735 0.011616518794207 0.011443827265755 1 1 1 + 29 0.507989094181559 0.158981837542349 0.977128921409687 1 1 1 + 29 0.507636136373991 0.994373850654932 0.238198357112002 1 1 1 + 29 0.324149144344137 0.168289675262865 0.265981779900569 1 1 1 + 29 0.340163720591178 0.004514863268839 0.498548825693597 1 1 1 + 29 0.510925905090843 0.173918650748105 0.493265820444355 1 1 1 + 29 0.511043900681138 0.994018492518417 0.729086216879262 1 1 1 + 29 0.339319338685436 0.156911495006658 0.750997485566546 1 1 1 + 29 0.326297542078322 0.319288771851963 0.016758574798422 1 1 1 + 29 0.501583654475685 0.494301005811661 0.012782189186212 1 1 1 + 29 0.505636223762343 0.330538322331509 0.229402513681371 1 1 1 + 29 0.331714173983021 0.502636663715142 0.258875189457551 1 1 1 + 29 0.342109847879316 0.340471714172654 0.494506813305435 1 1 1 + 29 0.492784156531901 0.489684460200238 0.509799634028915 1 1 1 + 29 0.505227063957435 0.339107269645782 0.762414390134576 1 1 1 + 29 0.338197086741025 0.495672703577864 0.774606835711635 1 1 1 + 29 0.341056501197988 0.675600072400492 0.021293404046773 1 1 1 + 29 0.505931715462745 0.831667036745134 0.016145256082202 1 1 1 + 29 0.494864535610104 0.668172065092296 0.263991909136488 1 1 1 + 29 0.335195884720149 0.840115380874175 0.265141210215458 1 1 1 + 29 0.339913452917127 0.656907790647512 0.518521716596322 1 1 1 + 29 0.496484911409641 0.839128716236831 0.495297362484563 1 1 1 + 29 0.492380557968175 0.659225886241765 0.767878585820736 1 1 1 + 29 0.345639229824102 0.834727858103204 0.759413350240367 1 1 1 + 29 0.659977343442468 0.002398834182255 0.983187918055175 1 1 1 + 29 0.834836498107404 0.160826064179710 0.007111916099280 1 1 1 + 29 0.824321528327185 0.006707374260664 0.234109036618509 1 1 1 + 29 0.654376481213006 0.165738480270578 0.243126566015011 1 1 1 + 29 0.674207383104130 0.006803342195081 0.491632613520952 1 1 1 + 29 0.828226889390970 0.170479559932953 0.502046442236325 1 1 1 + 29 0.822000647757807 0.990886970720286 0.742235168839176 1 1 1 + 29 0.672463970625011 0.178402763460159 0.759221013021287 1 1 1 + 29 0.676689139912629 0.328563587851137 0.999985560322331 1 1 1 + 29 0.845694191006984 0.498484545269877 0.014085166787691 1 1 1 + 29 0.820040490996362 0.324669917100642 0.246753428464121 1 1 1 + 29 0.659558355697978 0.506442411669508 0.238253290641092 1 1 1 + 29 0.659877569692008 0.343226419797771 0.515181485145886 1 1 1 + 29 0.837773115372543 0.497064433681938 0.486153362324478 1 1 1 + 29 0.837370384257692 0.341359764178627 0.755520716481359 1 1 1 + 29 0.665142309690752 0.509527598926077 0.736609012006229 1 1 1 + 29 0.675501188984485 0.665082222046515 0.987642984912139 1 1 1 + 29 0.833450628321425 0.838736811684709 0.014598800223961 1 1 1 + 29 0.829660067017107 0.674834327605804 0.243808249780646 1 1 1 + 29 0.661519822729958 0.840146799441316 0.262941150763733 1 1 1 + 29 0.675810862653105 0.659855652315822 0.494244425485969 1 1 1 + 29 0.839030702900747 0.822116530461559 0.497972142322096 1 1 1 + 29 0.831454754516142 0.672779326214775 0.762131081681362 1 1 1 + 29 0.666662735928011 0.837215435437803 0.760126344708895 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002973051589815 -0.001779636710922 0.005640530080530 1 1 1 + 29 0.159491771328372 0.175396239725517 -0.012071914639643 1 1 1 + 29 0.157815296476024 -0.009300436770986 0.247334433475355 1 1 1 + 29 0.008061975782430 0.163519353244897 0.261425421695837 1 1 1 + 29 -0.014209726072887 0.000902700940092 0.482267880057224 1 1 1 + 29 0.161730058759089 0.158249513446083 0.497221820907329 1 1 1 + 29 0.174683627250762 -0.006420043975164 0.736700212473291 1 1 1 + 29 0.004834636498482 0.165886458746779 0.734394736246832 1 1 1 + 29 -0.003965488074649 0.321428798187617 0.008976363577493 1 1 1 + 29 0.153187570487925 0.487567947000867 0.017712468149365 1 1 1 + 29 0.173572645503715 0.334755461089616 0.274146417020291 1 1 1 + 29 0.005811924058089 0.509772442986069 0.258712941515835 1 1 1 + 29 0.001478328006403 0.334564467839793 0.509603494882509 1 1 1 + 29 0.161905292125343 0.497328894541173 0.518942574514725 1 1 1 + 29 0.181891727934689 0.334140591013471 0.740078868289797 1 1 1 + 29 -0.009302881240986 0.489436338856773 0.755665974973725 1 1 1 + 29 -0.003809732843460 0.677645607114100 -0.006775298569285 1 1 1 + 29 0.161348593715127 0.826669268640582 -0.005157503368631 1 1 1 + 29 0.172938406241481 0.666426072647840 0.269614076909496 1 1 1 + 29 -0.004628115286632 0.828540983039253 0.261429573489833 1 1 1 + 29 -0.003316781627142 0.661314133879399 0.513765781637241 1 1 1 + 29 0.179278914919762 0.832990441997673 0.499085220594415 1 1 1 + 29 0.154733769669029 0.658211390339076 0.765099130517244 1 1 1 + 29 -0.001903564849446 0.844185083064929 0.732414999407032 1 1 1 + 29 0.337368793413735 0.011616518794207 0.011443827265755 1 1 1 + 29 0.507989094181560 0.158981837542349 -0.022871078590313 1 1 1 + 29 0.507636136373991 -0.005626149345068 0.238198357112002 1 1 1 + 29 0.324149144344137 0.168289675262865 0.265981779900568 1 1 1 + 29 0.340163720591177 0.004514863268839 0.498548825693597 1 1 1 + 29 0.510925905090843 0.173918650748105 0.493265820444356 1 1 1 + 29 0.511043900681139 -0.005981507481583 0.729086216879263 1 1 1 + 29 0.339319338685437 0.156911495006658 0.750997485566546 1 1 1 + 29 0.326297542078322 0.319288771851963 0.016758574798423 1 1 1 + 29 0.501583654475684 0.494301005811661 0.012782189186212 1 1 1 + 29 0.505636223762343 0.330538322331509 0.229402513681371 1 1 1 + 29 0.331714173983020 0.502636663715142 0.258875189457550 1 1 1 + 29 0.342109847879315 0.340471714172654 0.494506813305435 1 1 1 + 29 0.492784156531901 0.489684460200237 0.509799634028915 1 1 1 + 29 0.505227063957435 0.339107269645782 0.762414390134576 1 1 1 + 29 0.338197086741025 0.495672703577863 0.774606835711636 1 1 1 + 29 0.341056501197988 0.675600072400492 0.021293404046773 1 1 1 + 29 0.505931715462745 0.831667036745133 0.016145256082202 1 1 1 + 29 0.494864535610105 0.668172065092295 0.263991909136488 1 1 1 + 29 0.335195884720150 0.840115380874176 0.265141210215458 1 1 1 + 29 0.339913452917126 0.656907790647511 0.518521716596321 1 1 1 + 29 0.496484911409641 0.839128716236830 0.495297362484563 1 1 1 + 29 0.492380557968175 0.659225886241764 0.767878585820735 1 1 1 + 29 0.345639229824103 0.834727858103203 0.759413350240367 1 1 1 + 29 0.659977343442468 0.002398834182254 -0.016812081944825 1 1 1 + 29 0.834836498107404 0.160826064179710 0.007111916099280 1 1 1 + 29 0.824321528327185 0.006707374260663 0.234109036618509 1 1 1 + 29 0.654376481213006 0.165738480270578 0.243126566015010 1 1 1 + 29 0.674207383104130 0.006803342195081 0.491632613520953 1 1 1 + 29 0.828226889390971 0.170479559932953 0.502046442236326 1 1 1 + 29 0.822000647757808 -0.009113029279714 0.742235168839175 1 1 1 + 29 0.672463970625011 0.178402763460159 0.759221013021288 1 1 1 + 29 0.676689139912629 0.328563587851137 -0.000014439677669 1 1 1 + 29 0.845694191006984 0.498484545269878 0.014085166787691 1 1 1 + 29 0.820040490996362 0.324669917100643 0.246753428464120 1 1 1 + 29 0.659558355697978 0.506442411669508 0.238253290641091 1 1 1 + 29 0.659877569692008 0.343226419797771 0.515181485145885 1 1 1 + 29 0.837773115372543 0.497064433681937 0.486153362324478 1 1 1 + 29 0.837370384257692 0.341359764178627 0.755520716481359 1 1 1 + 29 0.665142309690753 0.509527598926078 0.736609012006229 1 1 1 + 29 0.675501188984484 0.665082222046515 -0.012357015087861 1 1 1 + 29 0.833450628321425 0.838736811684709 0.014598800223961 1 1 1 + 29 0.829660067017108 0.674834327605803 0.243808249780646 1 1 1 + 29 0.661519822729957 0.840146799441316 0.262941150763733 1 1 1 + 29 0.675810862653105 0.659855652315822 0.494244425485970 1 1 1 + 29 0.839030702900747 0.822116530461560 0.497972142322096 1 1 1 + 29 0.831454754516143 0.672779326214775 0.762131081681362 1 1 1 + 29 0.666662735928011 0.837215435437803 0.760126344708895 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.347897438157591 -0.095085749716745 0.586183867190002 + 29 -0.306626069227311 1.034415746273531 -0.396680931661144 + 29 -0.700695593688825 -0.339706068498009 0.027460336985665 + 29 0.728807345076853 -0.514726767324510 0.617436372919003 + 29 -0.318365658505434 0.135634584951562 -0.702679473717471 + 29 -0.527085777177901 -0.179894037775599 -0.502322975678241 + 29 0.403293962621512 -0.280846235900960 -0.772451986037563 + 29 0.559658119406842 0.339975311460103 -0.670655814473408 + 29 -0.006687548406025 -0.470240624517070 -0.024110812174283 + 29 -0.742585240045404 -0.495091668200116 0.676531498507055 + 29 0.876794083413443 0.005365918502034 0.507181790855707 + 29 0.302134186383711 0.474369624735333 0.003720540340623 + 29 0.174493907318985 0.235096743626666 0.656460633233116 + 29 -0.539038683644119 -0.483598156525377 0.346248406243241 + 29 0.631855302422582 0.445706537835628 -0.436044240742760 + 29 -0.782139260414937 -0.804427690920153 -0.196573161984833 + 29 0.027492897514967 0.626287651723732 -0.513388108317019 + 29 -0.479577930023137 -0.598356271032818 -0.237555410453493 + 29 0.245173369034426 -0.154480019797327 0.467495587556872 + 29 -0.631431769643774 0.015497681903245 0.389122501298622 + 29 -0.309778049825038 -0.237990686067885 0.151593982102656 + 29 0.635496924524748 0.254289239781714 -0.598864738176610 + 29 -0.865985694217857 -0.123593666881860 0.320304813878449 + 29 -0.356184468775613 0.405027087548969 -0.673908308718294 + 29 0.502032770489934 0.758591243967888 0.194800143083279 + 29 0.676000425612386 -0.639264989181866 -0.733916083601711 + 29 0.669183482296578 -0.964988152455535 -0.722615872558731 + 29 -0.690905271435363 0.423004430068659 0.385231905106551 + 29 0.117308530773361 0.011740635255150 0.109557556862552 + 29 0.739032449787305 0.277903793887940 -0.519721637975330 + 29 0.474982154183288 -0.730501495827876 -0.529759923933614 + 29 0.146430047891252 -0.706527732186235 0.382707750191616 + 29 -0.545148221306701 -0.718723322165844 0.608267249341772 + 29 0.201385698497544 -0.581004513232517 0.410813691689170 + 29 0.417782765886680 0.057161196914046 -0.832472582782175 + 29 -0.051441611052912 0.211010705471425 0.504392996911231 + 29 0.189771155674430 0.844311562367912 -0.592479390821348 + 29 -0.672313413215543 -1.035209249521133 0.493982384754883 + 29 0.516215541288342 0.520564493303551 -0.048584685972051 + 29 0.698260269089605 -0.192594806954732 0.001226717580445 + 29 0.804545512848043 0.542911741549020 0.487261055325106 + 29 0.242090853058617 0.117800846457276 0.716255545956323 + 29 -0.567182375220048 0.170522243567183 0.011175230238231 + 29 0.123526913366411 0.272998740010604 0.877328906839993 + 29 0.622930291131096 -0.539284650364433 0.004117715242248 + 29 -0.567050588430215 0.726799769138586 -0.462333515242529 + 29 -0.781549501692848 -0.511435218954718 0.312582727813963 + 29 0.590641028632687 0.016980981948121 -0.027841166546360 + 29 -0.681909922043694 0.209644060314390 -0.666727167287046 + 29 -0.104990506009735 -0.159851137202948 0.742562529654519 + 29 -0.283875045704304 0.255470846418202 -0.808577080575871 + 29 -0.868871525846387 0.052341274349932 0.084232048899400 + 29 0.399804818043158 0.352028855525482 -0.246909026331480 + 29 -0.144191353845191 -0.257101847079196 0.070256533651896 + 29 -0.893965902427646 -0.839491114906651 -0.265007877501154 + 29 -0.112206310029876 0.698540708729111 0.893867146305652 + 29 0.460804225446852 -0.839381699338978 0.177778371898387 + 29 0.660980557701487 -0.135373883897183 0.057124545980008 + 29 -0.746081674473088 -0.450775851096757 -0.634830826134070 + 29 -0.693960257579780 0.422313583869866 -0.603269295315614 + 29 -0.771906504377781 0.376031602265596 0.883182267919598 + 29 0.452509108947204 0.027224844203730 -0.184335086734648 + 29 0.566675806720346 0.707053405464328 0.208694118853026 + 29 -0.394387351547727 0.467669609088393 -0.862208745871851 + 29 0.734894161402925 -0.046272452126696 -0.747761927274220 + 29 0.342076115556710 -0.030166569050387 0.708375059874711 + 29 -0.148993516543429 0.816461750281609 -0.103596391106468 + 29 -0.750203707538651 0.761314064801667 0.351066904988048 + 29 0.766455772485078 -0.551430840477421 -0.197570466632678 + 29 0.962234448794844 -0.717715732067127 -0.140657835390838 + 29 -0.425394650993209 0.339492751866034 0.540920124250602 + 29 0.218692941461535 0.991425794253766 0.814144314956259 + Velocity (bohr/fs) + 29 -0.000160703710854 -0.000670484888664 -0.003841094202260 + 29 -0.011126435017892 0.001940907209208 -0.007538252456304 + 29 -0.003120884792490 -0.012426803440406 -0.006120425770303 + 29 0.004616524681486 0.005480814334241 0.003557476509828 + 29 -0.019299561584627 -0.003578318200935 -0.007214168734752 + 29 0.000625710200461 -0.009637150050003 0.003346613308315 + 29 0.005056893497325 -0.007368433919160 -0.004920972336279 + 29 0.001472708619083 -0.006974272335663 -0.007809434693357 + 29 -0.003091547687198 -0.015851250855978 0.011717220713873 + 29 -0.012712943481879 -0.012866468807314 0.010733878564359 + 29 -0.002952185195560 0.002149578222834 0.020471480221773 + 29 0.004031234809227 0.008561608449562 0.008561451667341 + 29 0.000105526580013 -0.001467142865383 -0.001824874251226 + 29 -0.002312975381684 0.002846292765244 0.017806601820567 + 29 0.018895460925316 -0.001744304210380 -0.005703599561352 + 29 -0.004908695156608 -0.005420193582583 0.009354657463496 + 29 -0.006399171911439 0.008866990689215 -0.000975804867673 + 29 -0.001926814178657 -0.002392030008994 -0.001466345606427 + 29 0.007093013506787 0.002378936200644 0.014861875297351 + 29 0.000340018660325 -0.008483131801277 0.008538871614853 + 29 0.000167143196621 -0.006717475673113 0.012739649216529 + 29 0.010962935021809 -0.005128902091593 0.004979499836977 + 29 -0.008147689484566 -0.013431409154289 0.009956403542008 + 29 0.000971659405269 0.015979592263112 -0.012509974252948 + 29 0.000749001187756 0.008537835291348 0.010933098807395 + 29 0.002835065258295 -0.003872851004952 -0.015590973090439 + 29 0.003319605472635 0.005805750963344 -0.004120381096154 + 29 -0.004995928357189 -0.005591865162022 0.014102510012582 + 29 0.010722050328245 0.011774952989960 -0.004768865474163 + 29 0.006945006263295 0.006924858554641 -0.002159311062155 + 29 0.011326230818629 -0.002564817122887 -0.017051480184659 + 29 0.009690788634920 -0.006163934788745 -0.005566910443813 + 29 -0.001883655282985 -0.012467733075526 0.008832454514307 + 29 0.000463772901132 -0.004827539657938 0.008970275340970 + 29 0.003425067736534 -0.004629004750197 -0.014013236124820 + 29 -0.000877676835929 0.002906469547159 0.002556115750699 + 29 0.012315465243027 -0.000026267166755 0.001974086296394 + 29 -0.003655388632009 -0.003631858988738 0.000496835690163 + 29 0.000216175833146 0.000560486742521 0.018258552121658 + 29 -0.002895301707201 -0.005560074176307 0.028127341223718 + 29 0.001664918763809 0.007930088128582 0.016783930876164 + 29 0.005265985774250 -0.004808090880466 0.006277221302800 + 29 0.000649077246576 -0.000988982876801 0.015089894595170 + 29 -0.001812557458584 0.008304005015040 0.004723140811234 + 29 0.002846172250025 -0.009755269729883 0.019850239957654 + 29 0.003174013843411 0.000172113167530 0.002953646979012 + 29 -0.001688645884237 -0.003428287855370 0.014023236182845 + 29 0.013022326682958 -0.000046497567967 0.011512406698347 + 29 -0.001038037435604 0.001802524305526 -0.009345658092573 + 29 0.005233737328164 -0.009764270200507 -0.001740244663143 + 29 -0.014603191748013 0.006811803842178 -0.007704542553484 + 29 -0.010679572223247 -0.003578256026367 -0.005629002638810 + 29 0.008914137718992 0.006731761407103 -0.006393919917028 + 29 -0.008920233093951 0.010373346325474 0.001917727735280 + 29 -0.006530796955848 -0.004042593926094 -0.004995540355847 + 29 0.012980037336807 0.011768574094925 -0.001295915417921 + 29 0.010393297238757 0.003323015703688 -0.004774541360102 + 29 0.011352977263386 0.001241051516411 0.013949991692556 + 29 -0.011509209710756 -0.007823514070860 0.007165782215155 + 29 -0.004140965725591 0.006276984002310 -0.005698965016116 + 29 0.001225624751756 0.011236821473731 0.004739180633449 + 29 0.001428774255328 -0.005436989197187 -0.015098993278286 + 29 -0.003561277465479 0.002831594482664 0.003960505861530 + 29 0.003720089938011 0.010771937188870 -0.002810935280233 + 29 0.005328197677750 -0.001849657028348 -0.004902457760886 + 29 -0.004061696501545 0.009831854305101 0.008591198595698 + 29 -0.004748338685697 0.003464085059798 -0.006818661763907 + 29 0.003333764899184 0.001241127545897 0.010209658167427 + 29 0.003486549350885 -0.003524397190370 -0.004052614429569 + 29 -0.002912921244327 -0.007887439642298 -0.001585508498289 + 29 0.001151523541646 0.004615557064725 0.007687696500264 + 29 -0.003465361339154 -0.006100162245307 0.000351701812527 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459075E+06 + 29 0.1661443519E+03 -0.1678764202E+04 0.1899759049E+02 + 29 0.1662253943E+03 -0.1678606464E+04 0.1899982472E+02 + 29 0.1661817051E+03 -0.1678495802E+04 0.1899977314E+02 + 29 0.1662183861E+03 -0.1678383719E+04 0.1900169301E+02 + 29 0.1662384466E+03 -0.1678342335E+04 0.1900067249E+02 + 29 0.1662697363E+03 -0.1678176305E+04 0.1900346879E+02 + 29 0.1661639938E+03 -0.1678685102E+04 0.1900163527E+02 + 29 0.1661791089E+03 -0.1678936802E+04 0.1899494648E+02 + 29 0.1662210318E+03 -0.1678533403E+04 0.1899920352E+02 + 29 0.1661729600E+03 -0.1679060073E+04 0.1899397008E+02 + 29 0.1662460153E+03 -0.1678172638E+04 0.1900253392E+02 + 29 0.1662271515E+03 -0.1678525041E+04 0.1900083086E+02 + 29 0.1661960849E+03 -0.1678352634E+04 0.1900070931E+02 + 29 0.1662268010E+03 -0.1678196797E+04 0.1900224502E+02 + 29 0.1662135313E+03 -0.1678589894E+04 0.1899810949E+02 + 29 0.1662840805E+03 -0.1678268357E+04 0.1900299653E+02 + 29 0.1662553865E+03 -0.1678416796E+04 0.1900103043E+02 + 29 0.1661288790E+03 -0.1678710623E+04 0.1900164123E+02 + 29 0.1661633049E+03 -0.1678735958E+04 0.1899693073E+02 + 29 0.1662370604E+03 -0.1678426059E+04 0.1899855252E+02 + 29 0.1662093927E+03 -0.1678371208E+04 0.1899951669E+02 + 29 0.1662278849E+03 -0.1678740768E+04 0.1899668708E+02 + 29 0.1661683097E+03 -0.1678938319E+04 0.1899754642E+02 + 29 0.1661644764E+03 -0.1678459174E+04 0.1900065589E+02 + 29 0.1661587383E+03 -0.1679086196E+04 0.1899288807E+02 + 29 0.1662706446E+03 -0.1678130441E+04 0.1900340163E+02 + 29 0.1662915966E+03 -0.1678147953E+04 0.1900175648E+02 + 29 0.1662227011E+03 -0.1678625793E+04 0.1899775948E+02 + 29 0.1662223315E+03 -0.1678078644E+04 0.1900493406E+02 + 29 0.1661407423E+03 -0.1678760445E+04 0.1899613093E+02 + 29 0.1662614235E+03 -0.1678212922E+04 0.1900143608E+02 + 29 0.1661436477E+03 -0.1678653252E+04 0.1899935068E+02 + 29 0.1661783179E+03 -0.1678519231E+04 0.1900099154E+02 + 29 0.1662394770E+03 -0.1678234284E+04 0.1900506259E+02 + 29 0.1662094096E+03 -0.1678456247E+04 0.1899825621E+02 + 29 0.1662008423E+03 -0.1678471642E+04 0.1899810653E+02 + 29 0.1662981713E+03 -0.1678471826E+04 0.1899834891E+02 + 29 0.1663404077E+03 -0.1678268777E+04 0.1900284737E+02 + 29 0.1662064333E+03 -0.1678388342E+04 0.1899861608E+02 + 29 0.1661786809E+03 -0.1678433204E+04 0.1900059326E+02 + 29 0.1661947024E+03 -0.1678534222E+04 0.1900250814E+02 + 29 0.1662278319E+03 -0.1678360624E+04 0.1899955816E+02 + 29 0.1661937863E+03 -0.1678483507E+04 0.1899813132E+02 + 29 0.1662655535E+03 -0.1678265865E+04 0.1900261239E+02 + 29 0.1661909427E+03 -0.1678578543E+04 0.1899827786E+02 + 29 0.1662480558E+03 -0.1678377632E+04 0.1900092495E+02 + 29 0.1661998565E+03 -0.1678432928E+04 0.1900079936E+02 + 29 0.1661448901E+03 -0.1678802214E+04 0.1899647679E+02 + 29 0.1663003069E+03 -0.1677973710E+04 0.1900274010E+02 + 29 0.1662285331E+03 -0.1678454592E+04 0.1899928643E+02 + 29 0.1662672700E+03 -0.1678358700E+04 0.1899846264E+02 + 29 0.1662787861E+03 -0.1678108896E+04 0.1900341398E+02 + 29 0.1662227930E+03 -0.1678287432E+04 0.1899999620E+02 + 29 0.1661215652E+03 -0.1678653839E+04 0.1899876974E+02 + 29 0.1661811996E+03 -0.1678475353E+04 0.1899984014E+02 + 29 0.1662408823E+03 -0.1678195787E+04 0.1900298104E+02 + 29 0.1662762282E+03 -0.1678198486E+04 0.1900209266E+02 + 29 0.1661425766E+03 -0.1678508755E+04 0.1899869302E+02 + 29 0.1661873508E+03 -0.1678780158E+04 0.1899802270E+02 + 29 0.1661526586E+03 -0.1678515808E+04 0.1900146025E+02 + 29 0.1662240816E+03 -0.1678388715E+04 0.1899942219E+02 + 29 0.1661616314E+03 -0.1678570853E+04 0.1899741247E+02 + 29 0.1662175253E+03 -0.1678300362E+04 0.1900365814E+02 + 29 0.1662343815E+03 -0.1678535083E+04 0.1899813684E+02 + 29 0.1662117601E+03 -0.1678472700E+04 0.1900006936E+02 + 29 0.1662347144E+03 -0.1678352650E+04 0.1899929120E+02 + 29 0.1662235084E+03 -0.1678083381E+04 0.1900472486E+02 + 29 0.1662128737E+03 -0.1678436268E+04 0.1899934971E+02 + 29 0.1661713060E+03 -0.1678762198E+04 0.1899737024E+02 + 29 0.1662612988E+03 -0.1678161670E+04 0.1900438370E+02 + 29 0.1662444456E+03 -0.1678527290E+04 0.1899853249E+02 + 29 0.1662212992E+03 -0.1678477174E+04 0.1899931677E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4100000000E+02, Etot,Ep,Ek (eV) = -0.3576640279E+06 -0.3576782667E+06 0.1423877346E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4100000000E+02 0.15299E+04 0.50000E+03 0.47531E+03 0.10000E+03 0.19488E+05 + TOTAL MOMENTUM + 0.29488E+01 -0.27855E+01 0.12445E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2498070348E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.724406E+03 -0.211895E+01 0.160339E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.211893E+01 0.724786E+03 -0.329765E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.160360E+00 -0.329758E+00 0.725647E+03 + Pressure Internal(Hartree/bohr^3) + -0.4615111098E-02 0.1349955217E-04 -0.1021567804E-05 + 0.1349955217E-04 -0.4617536657E-02 0.2100874304E-05 + -0.1021567804E-05 0.2100874304E-05 -0.4623017406E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997021354419230 0.998187545393920 0.005346663362551 1 1 1 + 29 0.158938287245922 0.175485935216526 0.987367580743948 1 1 1 + 29 0.157664343718805 0.990081373110063 0.246875687090408 1 1 1 + 29 0.008287420672284 0.163796648632658 0.261685427049496 1 1 1 + 29 0.984828726021349 0.000723060686167 0.481734858901120 1 1 1 + 29 0.161764988540824 0.157769514974358 0.497477768835744 1 1 1 + 29 0.174933337811933 0.993213957131519 0.736339697579207 1 1 1 + 29 0.004904268977032 0.165535804923924 0.733816790232480 1 1 1 + 29 0.995880174362624 0.320640511772141 0.009854310136171 1 1 1 + 29 0.152557906616129 0.486928886930664 0.018509411886876 1 1 1 + 29 0.173419093464177 0.334862768247234 0.275674543773732 1 1 1 + 29 0.006011122663311 0.510196673714685 0.259354209310463 1 1 1 + 29 0.001482378355924 0.334489559439523 0.509459919114694 1 1 1 + 29 0.161793554697414 0.497474410862960 0.520272771986227 1 1 1 + 29 0.182830905335392 0.334050370084888 0.739656203375508 1 1 1 + 29 0.990457456284555 0.489171289162328 0.756368758413444 1 1 1 + 29 0.995870516108230 0.678084026256395 0.993156988929458 1 1 1 + 29 0.161255724708632 0.826553997938654 0.994735148192985 1 1 1 + 29 0.173290900603196 0.666545950405896 0.270722424829686 1 1 1 + 29 0.995393276946335 0.828117247978152 0.262065110029078 1 1 1 + 29 0.996693729867225 0.660980342760862 0.514718472771523 1 1 1 + 29 0.179821936017045 0.832732540217806 0.499464494006928 1 1 1 + 29 0.154332945706284 0.657541522454177 0.765841570511240 1 1 1 + 29 0.998147446502629 0.844980234256589 0.731484987389831 1 1 1 + 29 0.337402688415410 0.012037576167976 0.012260743469963 1 1 1 + 29 0.508125946386835 0.158792904153949 0.975968752138021 1 1 1 + 29 0.507797232964952 0.994670519071256 0.237897289164476 1 1 1 + 29 0.323904488101659 0.168007475238533 0.267034108871398 1 1 1 + 29 0.340698333674012 0.005102793447564 0.498190459148878 1 1 1 + 29 0.511267557175842 0.174262519139691 0.493109522244903 1 1 1 + 29 0.511606185578384 0.993895516702437 0.727814506394259 1 1 1 + 29 0.339802249587509 0.156608620564523 0.750576477194557 1 1 1 + 29 0.326207286535713 0.318671186434907 0.017413805428034 1 1 1 + 29 0.501605406842633 0.494063990484759 0.013449813217034 1 1 1 + 29 0.505804343704188 0.330306761755979 0.228361559962176 1 1 1 + 29 0.331670704439492 0.502780331090512 0.259061371512073 1 1 1 + 29 0.342723525809052 0.340464502283719 0.494660895332438 1 1 1 + 29 0.492606313627312 0.489510328276752 0.509831672129158 1 1 1 + 29 0.505234251858678 0.339131621196841 0.763782580263650 1 1 1 + 29 0.338047622943229 0.495396393013648 0.776713738330418 1 1 1 + 29 0.341134020870471 0.675992287573565 0.022545518881386 1 1 1 + 29 0.506192994089149 0.831426109289600 0.016607951651643 1 1 1 + 29 0.494900912485534 0.668121486083061 0.265122120390851 1 1 1 + 29 0.335104506829788 0.840528154728975 0.265485806936431 1 1 1 + 29 0.340051230640048 0.656424405042682 0.520008581757587 1 1 1 + 29 0.496647376494586 0.839132232163801 0.495523455575203 1 1 1 + 29 0.492301692722143 0.659058259951966 0.768925738205534 1 1 1 + 29 0.346285405340975 0.834725417463338 0.760275994038296 1 1 1 + 29 0.659930271688190 0.002487382794710 0.982494858026276 1 1 1 + 29 0.835098591780311 0.160339577577290 0.006973777083300 1 1 1 + 29 0.823594264567782 0.007045753742336 0.233540393408407 1 1 1 + 29 0.653849241413150 0.165559425187184 0.242704035232488 1 1 1 + 29 0.674649739348019 0.007137049792876 0.491156256696457 1 1 1 + 29 0.827782442495219 0.170999376028378 0.502189355709646 1 1 1 + 29 0.821680762965351 0.990690959996512 0.741863749190445 1 1 1 + 29 0.673112945914562 0.178985575634415 0.759114571063870 1 1 1 + 29 0.677204935476312 0.328735396812062 0.999626053512549 1 1 1 + 29 0.846256511772259 0.498547466345886 0.015129510465653 1 1 1 + 29 0.819470963065389 0.324282380115272 0.247296845237124 1 1 1 + 29 0.659356415537562 0.506752917641156 0.237832725772763 1 1 1 + 29 0.659944168575189 0.343784931292740 0.515527221994632 1 1 1 + 29 0.837841302649667 0.496792733547712 0.485024284620428 1 1 1 + 29 0.837188582797907 0.341496226059186 0.755815195803402 1 1 1 + 29 0.665330837878638 0.510062254862345 0.736407493062009 1 1 1 + 29 0.675762130539804 0.664990178077279 0.987283598070125 1 1 1 + 29 0.833245406699479 0.839228001142454 0.015234909910014 1 1 1 + 29 0.829423987836930 0.675001609950583 0.243298574875544 1 1 1 + 29 0.661691545290609 0.840203458129137 0.263702238673533 1 1 1 + 29 0.675979616258389 0.659683506057133 0.493942930049996 1 1 1 + 29 0.838878514536855 0.821727666604650 0.497854852129239 1 1 1 + 29 0.831515231492055 0.673007443370840 0.762701268653909 1 1 1 + 29 0.666488156038460 0.836903880095298 0.760144155358481 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002978645580771 -0.001812454606081 0.005346663362551 1 1 1 + 29 0.158938287245923 0.175485935216526 -0.012632419256051 1 1 1 + 29 0.157664343718805 -0.009918626889938 0.246875687090407 1 1 1 + 29 0.008287420672285 0.163796648632658 0.261685427049497 1 1 1 + 29 -0.015171273978650 0.000723060686166 0.481734858901120 1 1 1 + 29 0.161764988540824 0.157769514974358 0.497477768835744 1 1 1 + 29 0.174933337811933 -0.006786042868482 0.736339697579208 1 1 1 + 29 0.004904268977032 0.165535804923925 0.733816790232480 1 1 1 + 29 -0.004119825637375 0.320640511772141 0.009854310136171 1 1 1 + 29 0.152557906616129 0.486928886930665 0.018509411886876 1 1 1 + 29 0.173419093464177 0.334862768247234 0.275674543773733 1 1 1 + 29 0.006011122663311 0.510196673714686 0.259354209310463 1 1 1 + 29 0.001482378355924 0.334489559439522 0.509459919114693 1 1 1 + 29 0.161793554697414 0.497474410862960 0.520272771986227 1 1 1 + 29 0.182830905335393 0.334050370084888 0.739656203375508 1 1 1 + 29 -0.009542543715444 0.489171289162327 0.756368758413445 1 1 1 + 29 -0.004129483891770 0.678084026256394 -0.006843011070541 1 1 1 + 29 0.161255724708633 0.826553997938653 -0.005264851807015 1 1 1 + 29 0.173290900603197 0.666545950405897 0.270722424829687 1 1 1 + 29 -0.004606723053665 0.828117247978152 0.262065110029078 1 1 1 + 29 -0.003306270132775 0.660980342760862 0.514718472771523 1 1 1 + 29 0.179821936017046 0.832732540217806 0.499464494006928 1 1 1 + 29 0.154332945706284 0.657541522454177 0.765841570511239 1 1 1 + 29 -0.001852553497371 0.844980234256589 0.731484987389830 1 1 1 + 29 0.337402688415409 0.012037576167976 0.012260743469963 1 1 1 + 29 0.508125946386835 0.158792904153949 -0.024031247861979 1 1 1 + 29 0.507797232964952 -0.005329480928744 0.237897289164476 1 1 1 + 29 0.323904488101659 0.168007475238533 0.267034108871398 1 1 1 + 29 0.340698333674011 0.005102793447564 0.498190459148879 1 1 1 + 29 0.511267557175843 0.174262519139691 0.493109522244903 1 1 1 + 29 0.511606185578384 -0.006104483297563 0.727814506394260 1 1 1 + 29 0.339802249587509 0.156608620564523 0.750576477194557 1 1 1 + 29 0.326207286535713 0.318671186434907 0.017413805428034 1 1 1 + 29 0.501605406842632 0.494063990484759 0.013449813217033 1 1 1 + 29 0.505804343704188 0.330306761755979 0.228361559962176 1 1 1 + 29 0.331670704439492 0.502780331090512 0.259061371512072 1 1 1 + 29 0.342723525809051 0.340464502283718 0.494660895332438 1 1 1 + 29 0.492606313627312 0.489510328276751 0.509831672129158 1 1 1 + 29 0.505234251858678 0.339131621196841 0.763782580263649 1 1 1 + 29 0.338047622943229 0.495396393013648 0.776713738330418 1 1 1 + 29 0.341134020870470 0.675992287573565 0.022545518881387 1 1 1 + 29 0.506192994089149 0.831426109289599 0.016607951651643 1 1 1 + 29 0.494900912485534 0.668121486083060 0.265122120390852 1 1 1 + 29 0.335104506829789 0.840528154728976 0.265485806936430 1 1 1 + 29 0.340051230640047 0.656424405042682 0.520008581757587 1 1 1 + 29 0.496647376494586 0.839132232163801 0.495523455575203 1 1 1 + 29 0.492301692722143 0.659058259951966 0.768925738205533 1 1 1 + 29 0.346285405340975 0.834725417463338 0.760275994038296 1 1 1 + 29 0.659930271688190 0.002487382794709 -0.017505141973724 1 1 1 + 29 0.835098591780311 0.160339577577290 0.006973777083300 1 1 1 + 29 0.823594264567782 0.007045753742336 0.233540393408407 1 1 1 + 29 0.653849241413150 0.165559425187183 0.242704035232488 1 1 1 + 29 0.674649739348019 0.007137049792876 0.491156256696457 1 1 1 + 29 0.827782442495220 0.170999376028378 0.502189355709646 1 1 1 + 29 0.821680762965353 -0.009309040003487 0.741863749190444 1 1 1 + 29 0.673112945914562 0.178985575634415 0.759114571063870 1 1 1 + 29 0.677204935476312 0.328735396812062 -0.000373946487452 1 1 1 + 29 0.846256511772259 0.498547466345886 0.015129510465652 1 1 1 + 29 0.819470963065389 0.324282380115273 0.247296845237123 1 1 1 + 29 0.659356415537561 0.506752917641156 0.237832725772762 1 1 1 + 29 0.659944168575189 0.343784931292740 0.515527221994631 1 1 1 + 29 0.837841302649666 0.496792733547712 0.485024284620428 1 1 1 + 29 0.837188582797907 0.341496226059186 0.755815195803402 1 1 1 + 29 0.665330837878639 0.510062254862346 0.736407493062010 1 1 1 + 29 0.675762130539804 0.664990178077279 -0.012716401929875 1 1 1 + 29 0.833245406699479 0.839228001142453 0.015234909910014 1 1 1 + 29 0.829423987836931 0.675001609950583 0.243298574875545 1 1 1 + 29 0.661691545290608 0.840203458129137 0.263702238673532 1 1 1 + 29 0.675979616258388 0.659683506057132 0.493942930049997 1 1 1 + 29 0.838878514536855 0.821727666604651 0.497854852129239 1 1 1 + 29 0.831515231492055 0.673007443370840 0.762701268653909 1 1 1 + 29 0.666488156038460 0.836903880095298 0.760144155358480 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.349549050026303 -0.086403043760978 0.561188243499406 + 29 -0.358217716456970 1.060051627711047 -0.401763035833851 + 29 -0.675156023208165 -0.378292053350004 -0.014359808767488 + 29 0.741302632702428 -0.456483768122948 0.604099166744438 + 29 -0.344395555118791 0.091780742234069 -0.673531171145661 + 29 -0.506840855541673 -0.173096696669527 -0.497582541002803 + 29 0.378185014567122 -0.299072828802545 -0.786258299959167 + 29 0.576457980617198 0.323472389360172 -0.677637266679472 + 29 0.019742723594624 -0.536244976537382 0.013355659959594 + 29 -0.768265183028102 -0.495026203489431 0.699477314804686 + 29 0.828896744348615 0.003039577527269 0.544697404455605 + 29 0.285261665568109 0.472698097910567 -0.001865570350287 + 29 0.181700840269048 0.225651457856862 0.612079171076423 + 29 -0.559160417979226 -0.461952772301647 0.391689186264828 + 29 0.672124291348902 0.477066426174573 -0.447529841874715 + 29 -0.782429352284970 -0.794148418363006 -0.174746865123213 + 29 0.016237168160869 0.627273871992200 -0.523447761350235 + 29 -0.481016177489772 -0.593475163672503 -0.226628125878879 + 29 0.255311511085939 -0.140393015469979 0.483193870787434 + 29 -0.640837595714273 0.017578971616548 0.396681369142409 + 29 -0.293610819915012 -0.259609374059187 0.161077234932995 + 29 0.634299468857129 0.231155473249989 -0.613518628247820 + 29 -0.888155662645332 -0.156808853809929 0.300268118106824 + 29 -0.367931264086617 0.461183583450864 -0.711317451020181 + 29 0.513064411218686 0.760200034682906 0.224160209899056 + 29 0.662820690121901 -0.632113157252849 -0.751813539996422 + 29 0.668234192348772 -0.926692930614204 -0.730583436879012 + 29 -0.693101764391536 0.380026410689012 0.424854350707024 + 29 0.134314208423595 0.071750006392230 0.090568390994209 + 29 0.729535040734202 0.269571220134293 -0.538590293085662 + 29 0.475387350163760 -0.753764241648516 -0.558820583741539 + 29 0.176009131145179 -0.707797834676116 0.361714601348705 + 29 -0.516433569605988 -0.715656442468948 0.599030969895486 + 29 0.207098242283974 -0.623966741055099 0.427517515988622 + 29 0.426932280007180 0.060052881159924 -0.879078722925889 + 29 -0.040390152075512 0.232554763820200 0.497160342329345 + 29 0.212988853816863 0.850360214591440 -0.586733476281405 + 29 -0.691189959730308 -1.042437490570053 0.455643150661117 + 29 0.499617059290672 0.494308544577993 0.014471634709157 + 29 0.670192867781873 -0.214156061047584 0.038246397589015 + 29 0.804986841210871 0.554773661921096 0.505133584034986 + 29 0.229467921684669 0.105984266350718 0.690500994423588 + 29 -0.549693781670079 0.148328528351880 0.027007997904546 + 29 0.080501433543026 0.285655334590446 0.884029885328667 + 29 0.630099867435890 -0.547569149438468 0.007511778770030 + 29 -0.549554382540700 0.734138012954930 -0.437727527179766 + 29 -0.783236916651417 -0.496336564975079 0.322053947324924 + 29 0.613694762606366 0.000275767069409 -0.011284848349206 + 29 -0.667901235625527 0.214025072379916 -0.668589731521903 + 29 -0.083963591073891 -0.204784370281035 0.747351708545355 + 29 -0.339677144852737 0.251542016983522 -0.831878615535316 + 29 -0.900906485084684 0.033351715890486 0.110022766263413 + 29 0.425671606516663 0.371027174227955 -0.259109113341413 + 29 -0.182393831846723 -0.233464121852683 0.077291205398004 + 29 -0.895686245846796 -0.844771336608073 -0.273009474271983 + 29 -0.078098069139277 0.735177222151831 0.890955384113474 + 29 0.475363568950608 -0.836798419108489 0.143514949107735 + 29 0.671117357344660 -0.112120848251812 0.074579340427545 + 29 -0.759256881143728 -0.452487714922122 -0.592578032733818 + 29 -0.714458620953112 0.446648568615436 -0.620114760168663 + 29 -0.745475624534611 0.385351837380822 0.882265016011122 + 29 0.460900041384841 0.012811812270818 -0.233080748029975 + 29 0.521952192153588 0.690901370717784 0.222208581531220 + 29 -0.382767510730967 0.500536436478247 -0.866116883873956 + 29 0.747916354495742 -0.048358098734924 -0.774408472411351 + 29 0.343030860617665 -0.009708627402518 0.734895396112122 + 29 -0.163364807944140 0.821730671218176 -0.128080590393678 + 29 -0.718454947837328 0.754569189839764 0.366555414339741 + 29 0.761685155987698 -0.551211207715121 -0.213740361261974 + 29 0.956001507990931 -0.716193037499874 -0.159816754404155 + 29 -0.440033265397124 0.332389786598364 0.564339038550918 + 29 0.212035578678579 0.990723699462549 0.818866525141815 + Velocity (bohr/fs) + 29 -0.000066366930068 -0.000678436338312 -0.004208525065591 + 29 -0.011603782841047 0.001732997880429 -0.007810442756746 + 29 -0.003079735866006 -0.012963552514975 -0.006438756422450 + 29 0.004638822436160 0.005907086422212 0.003561608702144 + 29 -0.020199735312443 -0.003796772730279 -0.007384574106061 + 29 0.000810222008648 -0.010083403548528 0.003666778455341 + 29 0.005203303792956 -0.007664005982778 -0.004945969392500 + 29 0.001381637622871 -0.007432456443239 -0.008014721721657 + 29 -0.003253290243130 -0.016522573514593 0.012324539101975 + 29 -0.013147799296565 -0.013385898511251 0.011086269186627 + 29 -0.003355831705704 0.002259466148868 0.021374970418551 + 29 0.004153186059298 0.008864829098451 0.009003772999974 + 29 0.000058560031053 -0.001610797748454 -0.002105906732216 + 29 -0.002270923283858 0.003132593782441 0.018618531381115 + 29 0.019680374844306 -0.001970284353594 -0.005868416554885 + 29 -0.004932195348289 -0.005465131339068 0.009892905390438 + 29 -0.006736420482071 0.009140891147383 -0.000873657110018 + 29 -0.001885050615518 -0.002340284681742 -0.001473835281648 + 29 0.007386037870217 0.002545315145572 0.015490262646881 + 29 0.000544838668607 -0.008926545250735 0.008864650369283 + 29 0.000264585767992 -0.006991510730261 0.013352223966587 + 29 0.011342798474798 -0.005465490565988 0.005415349753245 + 29 -0.008310733517254 -0.014084494295896 0.010379780636490 + 29 0.001128459995955 0.016678194214735 -0.012952825758833 + 29 0.000638327871366 0.008755685297400 0.011436639027647 + 29 0.002784590404671 -0.003885951420577 -0.016178309113648 + 29 0.003294386043479 0.006384288463860 -0.004119518899327 + 29 -0.005050511768426 -0.005999126822475 0.014712333924166 + 29 0.011239307548924 0.012371385580354 -0.005044850516921 + 29 0.007087904627892 0.007202274320795 -0.002115185378295 + 29 0.011771885948925 -0.002478966107200 -0.017772768046512 + 29 0.010144311374791 -0.006274437631911 -0.005964256515999 + 29 -0.001824798017209 -0.012901166784008 0.009111378244209 + 29 0.000427630816188 -0.004899767059161 0.009310625469552 + 29 0.003477812302106 -0.004885557227805 -0.014485774562817 + 29 -0.000909534315978 0.002991442527237 0.002540856624506 + 29 0.012892852760935 -0.000277033201687 0.002249686051779 + 29 -0.003643688826273 -0.003513840929921 0.000382761970043 + 29 0.000077849249189 0.000440100937433 0.019207469971904 + 29 -0.003246375635223 -0.005787646450578 0.029575607936857 + 29 0.001514110711853 0.008178494894968 0.017505543321510 + 29 0.005468816897075 -0.005089585691885 0.006394694574064 + 29 0.000847004883637 -0.001087035396704 0.015864364977607 + 29 -0.001936286998587 0.008651072138589 0.004708086561095 + 29 0.002808897606508 -0.010099625517873 0.020874709967265 + 29 0.003502431142096 -0.000033998278213 0.003238802964232 + 29 -0.001545649779625 -0.003457201513303 0.014654783194485 + 29 0.013518286777925 -0.000051441023659 0.012113312379306 + 29 -0.000893045685470 0.001833355717861 -0.009632271729523 + 29 0.005532110286303 -0.010215381541233 -0.002049482221415 + 29 -0.015266351571007 0.007089330004714 -0.007861408921950 + 29 -0.010971203640884 -0.003775849791113 -0.005948589419867 + 29 0.009253477610349 0.006973354191036 -0.006649989473063 + 29 -0.009333310881344 0.010981806229359 0.001995152044167 + 29 -0.006605027632184 -0.004003704420373 -0.005174609646786 + 29 0.013679063125212 0.012165961359420 -0.001625585075993 + 29 0.010792813361457 0.003741489585748 -0.005068652261108 + 29 0.011743835374221 0.001341633415288 0.014651769835120 + 29 -0.011882648281942 -0.008095024803569 0.007716865905905 + 29 -0.004147758098058 0.006473593246170 -0.005813531930496 + 29 0.001512300929914 0.011705667927217 0.004724353869580 + 29 0.001368208232898 -0.005723953032462 -0.015818121631741 + 29 -0.003905597388342 0.002772237388037 0.004101832095071 + 29 0.004026779754894 0.011186312418570 -0.002701888866358 + 29 0.005385417043794 -0.001931350266754 -0.004931875330049 + 29 -0.004372499206843 0.010345992108345 0.008822921826171 + 29 -0.004947839270467 0.003402069071973 -0.007137064169007 + 29 0.003722253138519 0.001082193626639 0.010631844612166 + 29 0.003441891172119 -0.003544317093360 -0.004201585697832 + 29 -0.003345818635932 -0.008084159001910 -0.001623251801881 + 29 0.001338419608140 0.004755281473272 0.007922457900999 + 29 -0.003707898426228 -0.006707234094912 0.000129550088677 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459074E+06 + 29 0.1661453353E+03 -0.1678778631E+04 0.1899747914E+02 + 29 0.1662307381E+03 -0.1678637347E+04 0.1899986395E+02 + 29 0.1661808869E+03 -0.1678495143E+04 0.1899963273E+02 + 29 0.1662172562E+03 -0.1678370377E+04 0.1900161328E+02 + 29 0.1662389580E+03 -0.1678373306E+04 0.1900076513E+02 + 29 0.1662745269E+03 -0.1678179234E+04 0.1900370596E+02 + 29 0.1661651957E+03 -0.1678677264E+04 0.1900169668E+02 + 29 0.1661817655E+03 -0.1678937516E+04 0.1899451943E+02 + 29 0.1662271522E+03 -0.1678505214E+04 0.1899905954E+02 + 29 0.1661773599E+03 -0.1679112588E+04 0.1899393661E+02 + 29 0.1662451897E+03 -0.1678195185E+04 0.1900264055E+02 + 29 0.1662345534E+03 -0.1678523670E+04 0.1900097350E+02 + 29 0.1661944599E+03 -0.1678349568E+04 0.1900057451E+02 + 29 0.1662334170E+03 -0.1678221698E+04 0.1900253648E+02 + 29 0.1662187497E+03 -0.1678582391E+04 0.1899783139E+02 + 29 0.1662845563E+03 -0.1678262617E+04 0.1900292455E+02 + 29 0.1662596310E+03 -0.1678401480E+04 0.1900094679E+02 + 29 0.1661297261E+03 -0.1678730484E+04 0.1900180753E+02 + 29 0.1661660728E+03 -0.1678723646E+04 0.1899675015E+02 + 29 0.1662376734E+03 -0.1678391390E+04 0.1899803680E+02 + 29 0.1662113204E+03 -0.1678379267E+04 0.1899946558E+02 + 29 0.1662331176E+03 -0.1678760084E+04 0.1899663538E+02 + 29 0.1661739573E+03 -0.1678959065E+04 0.1899772594E+02 + 29 0.1661670607E+03 -0.1678456154E+04 0.1900045898E+02 + 29 0.1661617531E+03 -0.1679128701E+04 0.1899272985E+02 + 29 0.1662770246E+03 -0.1678175222E+04 0.1900392815E+02 + 29 0.1662924953E+03 -0.1678184885E+04 0.1900175689E+02 + 29 0.1662302133E+03 -0.1678645159E+04 0.1899794550E+02 + 29 0.1662284382E+03 -0.1678072801E+04 0.1900521821E+02 + 29 0.1661419649E+03 -0.1678751094E+04 0.1899588916E+02 + 29 0.1662669446E+03 -0.1678184108E+04 0.1900138653E+02 + 29 0.1661447350E+03 -0.1678655144E+04 0.1899948740E+02 + 29 0.1661770301E+03 -0.1678538637E+04 0.1900107193E+02 + 29 0.1662509323E+03 -0.1678245971E+04 0.1900555906E+02 + 29 0.1662146129E+03 -0.1678458548E+04 0.1899803857E+02 + 29 0.1662002199E+03 -0.1678479363E+04 0.1899787240E+02 + 29 0.1663058600E+03 -0.1678524922E+04 0.1899855441E+02 + 29 0.1663430677E+03 -0.1678282738E+04 0.1900284514E+02 + 29 0.1662040019E+03 -0.1678346808E+04 0.1899800209E+02 + 29 0.1661802716E+03 -0.1678418701E+04 0.1900042449E+02 + 29 0.1661977404E+03 -0.1678530471E+04 0.1900262439E+02 + 29 0.1662274498E+03 -0.1678383014E+04 0.1899945022E+02 + 29 0.1661941779E+03 -0.1678462349E+04 0.1899792655E+02 + 29 0.1662694777E+03 -0.1678267372E+04 0.1900263671E+02 + 29 0.1661924967E+03 -0.1678578779E+04 0.1899809762E+02 + 29 0.1662506744E+03 -0.1678395231E+04 0.1900093943E+02 + 29 0.1662028822E+03 -0.1678431446E+04 0.1900085654E+02 + 29 0.1661454691E+03 -0.1678818284E+04 0.1899622087E+02 + 29 0.1663017042E+03 -0.1677971660E+04 0.1900282279E+02 + 29 0.1662335517E+03 -0.1678459502E+04 0.1899929895E+02 + 29 0.1662787186E+03 -0.1678419904E+04 0.1899890699E+02 + 29 0.1662860653E+03 -0.1678102766E+04 0.1900352285E+02 + 29 0.1662310473E+03 -0.1678292406E+04 0.1900000227E+02 + 29 0.1661247197E+03 -0.1678618899E+04 0.1899870136E+02 + 29 0.1661834822E+03 -0.1678475716E+04 0.1899982582E+02 + 29 0.1662467741E+03 -0.1678220447E+04 0.1900326159E+02 + 29 0.1662794034E+03 -0.1678198033E+04 0.1900201396E+02 + 29 0.1661436833E+03 -0.1678548318E+04 0.1899883314E+02 + 29 0.1661901068E+03 -0.1678786538E+04 0.1899797850E+02 + 29 0.1661559510E+03 -0.1678501100E+04 0.1900146114E+02 + 29 0.1662260753E+03 -0.1678438495E+04 0.1899972500E+02 + 29 0.1661637842E+03 -0.1678596813E+04 0.1899731780E+02 + 29 0.1662192972E+03 -0.1678285932E+04 0.1900379727E+02 + 29 0.1662370338E+03 -0.1678562287E+04 0.1899816129E+02 + 29 0.1662192563E+03 -0.1678482996E+04 0.1900028803E+02 + 29 0.1662372394E+03 -0.1678362521E+04 0.1899911898E+02 + 29 0.1662281523E+03 -0.1678059653E+04 0.1900484854E+02 + 29 0.1662141287E+03 -0.1678438539E+04 0.1899935233E+02 + 29 0.1661756402E+03 -0.1678759262E+04 0.1899745753E+02 + 29 0.1662643723E+03 -0.1678145964E+04 0.1900449079E+02 + 29 0.1662486276E+03 -0.1678509878E+04 0.1899833078E+02 + 29 0.1662233063E+03 -0.1678507967E+04 0.1899940298E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4200000000E+02, Etot,Ep,Ek (eV) = -0.3576633079E+06 -0.3576780220E+06 0.1471412192E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4200000000E+02 0.15810E+04 0.50000E+03 0.50163E+03 0.10000E+03 0.21069E+05 + TOTAL MOMENTUM + 0.30236E+01 -0.28556E+01 0.12757E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1692439095E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.723783E+03 -0.227944E+01 0.227472E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.227945E+01 0.724378E+03 -0.318810E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.227478E+00 -0.318810E+00 0.725147E+03 + Pressure Internal(Hartree/bohr^3) + -0.4611145622E-02 0.1452209825E-04 -0.1449217331E-05 + 0.1452209825E-04 -0.4614935733E-02 0.2031104056E-05 + -0.1449217331E-05 0.2031104056E-05 -0.4619833109E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997020523993772 0.998154689653984 0.005029442958935 1 1 1 + 29 0.158368508087619 0.175563996468473 0.986793991845831 1 1 1 + 29 0.157517173515874 0.989444672284475 0.246399511841880 1 1 1 + 29 0.008511020614990 0.164091167896111 0.261942575134659 1 1 1 + 29 0.983834909847983 0.000535167757179 0.481195623610050 1 1 1 + 29 0.161808489440844 0.157273425156351 0.497754245226271 1 1 1 + 29 0.175187314708651 0.992838068976856 0.735982046808965 1 1 1 + 29 0.004968381051880 0.165166986034686 0.733230980976057 1 1 1 + 29 0.995719588646307 0.319829388777272 0.010765913837365 1 1 1 + 29 0.151914844184018 0.486272172342887 0.019322218886475 1 1 1 + 29 0.173247796060322 0.334974180735055 0.277250109868419 1 1 1 + 29 0.006213958575307 0.510630571477290 0.260020309213614 1 1 1 + 29 0.001483996703513 0.334408540249290 0.509297712580330 1 1 1 + 29 0.161685463412391 0.497632134225354 0.521646026335181 1 1 1 + 29 0.183796817156855 0.333949864591016 0.739226761263000 1 1 1 + 29 0.990219674997196 0.488907306107442 0.757102446655615 1 1 1 + 29 0.995538171748912 0.678530458817569 0.993097844491454 1 1 1 + 29 0.161166118043841 0.826442725642329 0.994628492497871 1 1 1 + 29 0.173653385567453 0.666672462896460 0.271863297210219 1 1 1 + 29 0.995424625897598 0.827676880333746 0.262716740274795 1 1 1 + 29 0.996708830664236 0.660637345360672 0.515704554006056 1 1 1 + 29 0.180376914490120 0.832461374474646 0.499871541322358 1 1 1 + 29 0.153929278444788 0.656847990581955 0.766606297558685 1 1 1 + 29 0.998205671737405 0.845799556787867 0.730534220538873 1 1 1 + 29 0.337430584490255 0.012464082005005 0.013104452476536 1 1 1 + 29 0.508258646627082 0.158605671731090 0.974779795244476 1 1 1 + 29 0.507955037786934 0.994991859165436 0.237600193882056 1 1 1 + 29 0.323660247378882 0.167708950965573 0.268118043235000 1 1 1 + 29 0.341251702087743 0.005712431583409 0.497816302271920 1 1 1 + 29 0.511612024680594 0.174615841492294 0.492958690862301 1 1 1 + 29 0.512183436549906 0.993778524954267 0.726505571760356 1 1 1 + 29 0.340301322942306 0.156304120218207 0.750131462366015 1 1 1 + 29 0.326120898947146 0.318039919937911 0.018081567014991 1 1 1 + 29 0.501625049767463 0.493826701155913 0.014134112539349 1 1 1 + 29 0.505972881106823 0.330065393208330 0.227299147265893 1 1 1 + 29 0.331626129723891 0.502926239750276 0.259244127443391 1 1 1 + 29 0.343357894983710 0.340444896951392 0.494833472681926 1 1 1 + 29 0.492431442095983 0.489344315231611 0.509855211911162 1 1 1 + 29 0.505234599879223 0.339149872063632 0.765203357137342 1 1 1 + 29 0.337882832806194 0.495112450891523 0.778901279214257 1 1 1 + 29 0.341203069341184 0.676391762731657 0.023835247546234 1 1 1 + 29 0.506461104979511 0.831174357366636 0.017073779838112 1 1 1 + 29 0.494946526928242 0.668066838467562 0.266295449920730 1 1 1 + 29 0.335008449291647 0.840952817377382 0.265824834768003 1 1 1 + 29 0.340185358335527 0.655930132047295 0.521552770523579 1 1 1 + 29 0.496823951894031 0.839125425153510 0.495767643818279 1 1 1 + 29 0.492230936796846 0.658891224051946 0.770006492662287 1 1 1 + 29 0.346947819860955 0.834722878536477 0.761172229914238 1 1 1 + 29 0.659890895307016 0.002576305711437 0.981789290955686 1 1 1 + 29 0.835372014517312 0.159837200226230 0.006814326760515 1 1 1 + 29 0.822843723048078 0.007393631828988 0.232967542704389 1 1 1 + 29 0.653314452568948 0.165372972458940 0.242262817711393 1 1 1 + 29 0.675103133342756 0.007478373134115 0.490667020382645 1 1 1 + 29 0.827323411174328 0.171542614923164 0.502336142713526 1 1 1 + 29 0.821361271371242 0.990499406245506 0.741483804105653 1 1 1 + 29 0.673788124048680 0.179580446408095 0.758984974482960 1 1 1 + 29 0.677733900115340 0.328925769544374 0.999249580834903 1 1 1 + 29 0.846831011538875 0.498614417357161 0.016212636082817 1 1 1 + 29 0.818890233170898 0.323886306797055 0.247873934413515 1 1 1 + 29 0.659156846615388 0.507069065014250 0.237409152982806 1 1 1 + 29 0.660023962645650 0.344359545664672 0.515867471747501 1 1 1 + 29 0.837905559941247 0.496510346612123 0.483856536176048 1 1 1 + 29 0.836992316687866 0.341628120833976 0.756116311548318 1 1 1 + 29 0.665532107891842 0.510610450416102 0.736216691783709 1 1 1 + 29 0.676022505272826 0.664895264500913 0.986926865736767 1 1 1 + 29 0.833027363969055 0.839738318933131 0.015879907932429 1 1 1 + 29 0.829181108900621 0.675163652894237 0.242771932322224 1 1 1 + 29 0.661880142306819 0.840251557375589 0.264484918050379 1 1 1 + 29 0.676144042779386 0.659512557209763 0.493634345975878 1 1 1 + 29 0.838706822737230 0.821333971983550 0.497736442580316 1 1 1 + 29 0.831584315502169 0.673239644453364 0.763281440041886 1 1 1 + 29 0.666303805908406 0.836566165315366 0.760145155667499 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002979476006229 -0.001845310346016 0.005029442958935 1 1 1 + 29 0.158368508087620 0.175563996468473 -0.013206008154168 1 1 1 + 29 0.157517173515874 -0.010555327715526 0.246399511841880 1 1 1 + 29 0.008511020614990 0.164091167896111 0.261942575134659 1 1 1 + 29 -0.016165090152016 0.000535167757178 0.481195623610049 1 1 1 + 29 0.161808489440844 0.157273425156351 0.497754245226271 1 1 1 + 29 0.175187314708650 -0.007161931023145 0.735982046808966 1 1 1 + 29 0.004968381051880 0.165166986034686 0.733230980976057 1 1 1 + 29 -0.004280411353692 0.319829388777272 0.010765913837365 1 1 1 + 29 0.151914844184018 0.486272172342887 0.019322218886475 1 1 1 + 29 0.173247796060322 0.334974180735055 0.277250109868419 1 1 1 + 29 0.006213958575308 0.510630571477290 0.260020309213614 1 1 1 + 29 0.001483996703513 0.334408540249290 0.509297712580329 1 1 1 + 29 0.161685463412391 0.497632134225354 0.521646026335181 1 1 1 + 29 0.183796817156856 0.333949864591016 0.739226761263000 1 1 1 + 29 -0.009780325002804 0.488907306107441 0.757102446655616 1 1 1 + 29 -0.004461828251088 0.678530458817568 -0.006902155508545 1 1 1 + 29 0.161166118043842 0.826442725642328 -0.005371507502129 1 1 1 + 29 0.173653385567453 0.666672462896461 0.271863297210219 1 1 1 + 29 -0.004575374102402 0.827676880333746 0.262716740274795 1 1 1 + 29 -0.003291169335764 0.660637345360672 0.515704554006055 1 1 1 + 29 0.180376914490120 0.832461374474646 0.499871541322357 1 1 1 + 29 0.153929278444788 0.656847990581955 0.766606297558685 1 1 1 + 29 -0.001794328262595 0.845799556787867 0.730534220538873 1 1 1 + 29 0.337430584490255 0.012464082005006 0.013104452476536 1 1 1 + 29 0.508258646627082 0.158605671731090 -0.025220204755524 1 1 1 + 29 0.507955037786933 -0.005008140834564 0.237600193882056 1 1 1 + 29 0.323660247378882 0.167708950965573 0.268118043235000 1 1 1 + 29 0.341251702087742 0.005712431583409 0.497816302271920 1 1 1 + 29 0.511612024680595 0.174615841492295 0.492958690862301 1 1 1 + 29 0.512183436549906 -0.006221475045733 0.726505571760357 1 1 1 + 29 0.340301322942307 0.156304120218206 0.750131462366016 1 1 1 + 29 0.326120898947146 0.318039919937911 0.018081567014992 1 1 1 + 29 0.501625049767462 0.493826701155913 0.014134112539349 1 1 1 + 29 0.505972881106823 0.330065393208330 0.227299147265893 1 1 1 + 29 0.331626129723891 0.502926239750276 0.259244127443390 1 1 1 + 29 0.343357894983710 0.340444896951392 0.494833472681926 1 1 1 + 29 0.492431442095983 0.489344315231610 0.509855211911162 1 1 1 + 29 0.505234599879223 0.339149872063632 0.765203357137342 1 1 1 + 29 0.337882832806194 0.495112450891523 0.778901279214257 1 1 1 + 29 0.341203069341183 0.676391762731657 0.023835247546234 1 1 1 + 29 0.506461104979512 0.831174357366635 0.017073779838112 1 1 1 + 29 0.494946526928243 0.668066838467561 0.266295449920730 1 1 1 + 29 0.335008449291648 0.840952817377383 0.265824834768003 1 1 1 + 29 0.340185358335527 0.655930132047295 0.521552770523578 1 1 1 + 29 0.496823951894031 0.839125425153510 0.495767643818280 1 1 1 + 29 0.492230936796846 0.658891224051946 0.770006492662286 1 1 1 + 29 0.346947819860955 0.834722878536476 0.761172229914238 1 1 1 + 29 0.659890895307016 0.002576305711436 -0.018210709044314 1 1 1 + 29 0.835372014517312 0.159837200226229 0.006814326760515 1 1 1 + 29 0.822843723048078 0.007393631828987 0.232967542704389 1 1 1 + 29 0.653314452568949 0.165372972458939 0.242262817711393 1 1 1 + 29 0.675103133342756 0.007478373134115 0.490667020382646 1 1 1 + 29 0.827323411174329 0.171542614923164 0.502336142713527 1 1 1 + 29 0.821361271371243 -0.009500593754493 0.741483804105653 1 1 1 + 29 0.673788124048680 0.179580446408095 0.758984974482960 1 1 1 + 29 0.677733900115340 0.328925769544375 -0.000750419165098 1 1 1 + 29 0.846831011538876 0.498614417357162 0.016212636082816 1 1 1 + 29 0.818890233170898 0.323886306797056 0.247873934413515 1 1 1 + 29 0.659156846615388 0.507069065014250 0.237409152982806 1 1 1 + 29 0.660023962645650 0.344359545664672 0.515867471747500 1 1 1 + 29 0.837905559941246 0.496510346612123 0.483856536176047 1 1 1 + 29 0.836992316687866 0.341628120833976 0.756116311548319 1 1 1 + 29 0.665532107891843 0.510610450416103 0.736216691783710 1 1 1 + 29 0.676022505272826 0.664895264500913 -0.013073134263233 1 1 1 + 29 0.833027363969055 0.839738318933130 0.015879907932429 1 1 1 + 29 0.829181108900621 0.675163652894237 0.242771932322225 1 1 1 + 29 0.661880142306818 0.840251557375589 0.264484918050379 1 1 1 + 29 0.676144042779385 0.659512557209762 0.493634345975879 1 1 1 + 29 0.838706822737230 0.821333971983550 0.497736442580316 1 1 1 + 29 0.831584315502170 0.673239644453363 0.763281440041886 1 1 1 + 29 0.666303805908406 0.836566165315366 0.760145155667498 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.349243893536340 -0.075697772627779 0.536034879546514 + 29 -0.410077998017577 1.077473841701849 -0.399225392568971 + 29 -0.644367082051134 -0.423248380431947 -0.058811484887112 + 29 0.748632019071755 -0.399022542099561 0.586391161400776 + 29 -0.376527841526326 0.041637648187041 -0.639183431345091 + 29 -0.482670407030083 -0.163746010049062 -0.498867372526794 + 29 0.351786382887121 -0.317829234735316 -0.802863074895436 + 29 0.596340832587765 0.310426258034422 -0.681618628836146 + 29 0.053677039852291 -0.590276602786007 0.051087778866521 + 29 -0.793665475066224 -0.496197702563430 0.712268534773602 + 29 0.782285217092522 0.001140436558271 0.584090668512364 + 29 0.277060580611536 0.475984927290540 0.008504774448750 + 29 0.187565561198345 0.212927918826790 0.562488136388250 + 29 -0.571325409156284 -0.440016441536625 0.428910954766769 + 29 0.720471654155208 0.507201311895950 -0.460181481830956 + 29 -0.778403697187852 -0.775756167291194 -0.152081643003941 + 29 0.003078688914019 0.629136032557372 -0.527208255357076 + 29 -0.481868583450753 -0.587970939031921 -0.216292359589536 + 29 0.268143029230454 -0.126953657287363 0.495702958493897 + 29 -0.643757300313889 0.008953017578757 0.415757702860321 + 29 -0.274824754061237 -0.287820949635088 0.177023090109816 + 29 0.632735272059514 0.208768030457034 -0.627717860361681 + 29 -0.907350616213438 -0.191070803184310 0.271651766803573 + 29 -0.369274162110360 0.526769768625436 -0.753493743578695 + 29 0.520573652589108 0.758184340987079 0.255875597514029 + 29 0.645525290177790 -0.623310700674915 -0.786180885200965 + 29 0.666214053801193 -0.882908580357094 -0.740758205025706 + 29 -0.696396868974902 0.329609508015962 0.473687408634637 + 29 0.153313634899008 0.144641082903476 0.061743882191081 + 29 0.720323977107141 0.261703917087290 -0.553386621633422 + 29 0.480715760301561 -0.784118353151891 -0.597967059504411 + 29 0.207498216352049 -0.710411948032247 0.340087262117029 + 29 -0.487255386589591 -0.708994178743366 0.596592070369578 + 29 0.207303941023898 -0.664129941946688 0.441373424484428 + 29 0.423429624403881 0.064186760525769 -0.926141523368147 + 29 -0.028523412086802 0.254301901404255 0.488778053565505 + 29 0.236738158961962 0.846040512320724 -0.579311499633575 + 29 -0.707061384204192 -1.049290364266501 0.409370016679918 + 29 0.486443591933061 0.461888830618225 0.085113716056176 + 29 0.652719237173416 -0.250776007854825 0.086196431071348 + 29 0.806588921279164 0.573722610005642 0.531685802387252 + 29 0.217937714602810 0.090710676832728 0.665247632389507 + 29 -0.530704929345580 0.136582893852162 0.044700293359683 + 29 0.036854455396292 0.299375970261553 0.890990296923751 + 29 0.637776651140284 -0.559886908736176 0.025477014929154 + 29 -0.526885906226394 0.742338030270983 -0.411126529952336 + 29 -0.783050287098165 -0.478492924163721 0.335984977041159 + 29 0.644889231059635 -0.017825284369869 0.010743322033275 + 29 -0.649300317029155 0.221446971099916 -0.665125483768364 + 29 -0.065046201031000 -0.245837623550405 0.755065772818610 + 29 -0.399517564331310 0.258870430341451 -0.848224094948498 + 29 -0.934409674258010 0.002530399753212 0.133878575996825 + 29 0.450195624490566 0.379655858716540 -0.273043680530776 + 29 -0.221900978899355 -0.208177505165623 0.088089093830469 + 29 -0.902765991394503 -0.850356224963362 -0.285413811117134 + 29 -0.032108426782560 0.770333579638121 0.878890942452460 + 29 0.488994007132719 -0.829713805419627 0.104600394776523 + 29 0.688885687009103 -0.080373159919097 0.097363261605956 + 29 -0.769014933828380 -0.457165776617978 -0.548790561975268 + 29 -0.736782958369296 0.471153784664726 -0.635421089232801 + 29 -0.709126138982558 0.400421379687077 0.881825047976765 + 29 0.463653346359954 -0.006811661981572 -0.289456771236698 + 29 0.471364617323950 0.668845758706725 0.237621687687266 + 29 -0.368250774953468 0.534193281072272 -0.864667467035221 + 29 0.762358256759452 -0.050647955216516 -0.803827320833352 + 29 0.335171740616532 0.016711120540946 0.762751653297780 + 29 -0.174649598837856 0.832843838189017 -0.155095945413892 + 29 -0.679857042701622 0.754690076308487 0.390063482632027 + 29 0.755582306774977 -0.549671123005150 -0.231368246916593 + 29 0.945655090820164 -0.715177481182317 -0.174434613618278 + 29 -0.454936071893262 0.329719916966422 0.590145034043692 + 29 0.201642068992789 0.981717136203747 0.820937794686505 + Velocity (bohr/fs) + 29 0.000033473622704 -0.000672048794265 -0.004474389379552 + 29 -0.011785703224592 0.001466300995579 -0.007891654736245 + 29 -0.002965944915330 -0.013175040805602 -0.006591005307090 + 29 0.004539714089450 0.006180802483271 0.003478753184375 + 29 -0.020605986817131 -0.003912201218696 -0.007380670345475 + 29 0.000974472388780 -0.010289544139543 0.003904298229911 + 29 0.005228881074150 -0.007768257344531 -0.004840221166888 + 29 0.001246206293281 -0.007712564509811 -0.008019997158409 + 29 -0.003346253940192 -0.016776880485367 0.012626946643048 + 29 -0.013253480256795 -0.013580513865593 0.011161618890525 + 29 -0.003674792758915 0.002316015848233 0.021751697589432 + 29 0.004176554636143 0.008951256726586 0.009230573922227 + 29 0.000006395028643 -0.001715261607633 -0.002329818236415 + 29 -0.002164135074689 0.003342874474241 0.018970302832439 + 29 0.019975908848273 -0.002163118675395 -0.005884997227457 + 29 -0.004830208363624 -0.005375307962212 0.010190644004555 + 29 -0.006909635646805 0.009189596203381 -0.000743120257715 + 29 -0.001792849903014 -0.002227847665229 -0.001446771690721 + 29 0.007496833457484 0.002648542793541 0.015739902257737 + 29 0.000745244968006 -0.009156211621137 0.008970866759063 + 29 0.000353860230871 -0.007088842935728 0.013640872117107 + 29 0.011445660891285 -0.005667660581122 0.005732664719898 + 29 -0.008260119374423 -0.014390245721432 0.010559266979505 + 29 0.001264106186709 0.016956568820020 -0.013067683883815 + 29 0.000504310311889 0.008756586736657 0.011656209124107 + 29 0.002664957050456 -0.003801867263318 -0.016364129287867 + 29 0.003183856728700 0.006808685426155 -0.004009975063487 + 29 -0.004976408958823 -0.006253979403962 0.014953968374405 + 29 0.011481838508560 0.012652903492693 -0.005194596084647 + 29 0.007056572017619 0.007307285139985 -0.002010052026421 + 29 0.011930774451383 -0.002318254799335 -0.018054303772242 + 29 0.010345213373568 -0.006227124962753 -0.006217088877105 + 29 -0.001725145152723 -0.013020552566831 0.009168167731280 + 29 0.000378244827477 -0.004836582408481 0.009419922314695 + 29 0.003442250276334 -0.005027194863382 -0.014589957153565 + 29 -0.000922530861485 0.002996386371354 0.002461896427018 + 29 0.013153663420998 -0.000530491345025 0.002475996584255 + 29 -0.003532726505640 -0.003298846837267 0.000266776974492 + 29 -0.000063434588611 0.000312319344676 0.019678887373014 + 29 -0.003520688474719 -0.005866510103297 0.030305693428537 + 29 0.001318285763279 0.008221437601229 0.017797747930389 + 29 0.005542161433939 -0.005246910747033 0.006359498252150 + 29 0.001025389717263 -0.001155925202396 0.016255262892757 + 29 -0.002002317865489 0.008784923112948 0.004569313639381 + 29 0.002695758476021 -0.010194223112634 0.021397978015789 + 29 0.003747414338901 -0.000249358174974 0.003444053917479 + 29 -0.001357202106864 -0.003403035670541 0.014929901633677 + 29 0.013677409508999 -0.000050192747007 0.012419817490072 + 29 -0.000724276030892 0.001816468892571 -0.009682176296705 + 29 0.005693702123861 -0.010408331080126 -0.002319595872567 + 29 -0.015545150481954 0.007194514604112 -0.007816193992406 + 29 -0.010982107017153 -0.003876579099719 -0.006134502469908 + 29 0.009360315301814 0.007040698898946 -0.006740901821528 + 29 -0.009510677303831 0.011323770255051 0.002021596582346 + 29 -0.006510836830603 -0.003858719637673 -0.005224383270964 + 29 0.014041108447111 0.012255001669465 -0.001923827136139 + 29 0.010925735395646 0.004078244781935 -0.005232918035967 + 29 0.011843336415618 0.001403537462421 0.014997431268705 + 29 -0.011961215035063 -0.008167649090505 0.008077892929310 + 29 -0.004041848721734 0.006504016865337 -0.005778192867057 + 29 0.001761879100664 0.011887626562972 0.004587580365003 + 29 0.001268501845118 -0.005869621661942 -0.016142354063687 + 29 -0.004148703314246 0.002644824074745 0.004138791442650 + 29 0.004237750485696 0.011318965126211 -0.002518792332195 + 29 0.005302240099137 -0.001965823566671 -0.004827352009853 + 29 -0.004581636952655 0.010606693923452 0.008828536807997 + 29 -0.005023896975630 0.003247756396143 -0.007276468718938 + 29 0.004019558056432 0.000890306976446 0.010790874584845 + 29 0.003308533589978 -0.003474042248432 -0.004243207216291 + 29 -0.003706726038414 -0.008080714284321 -0.001615755210082 + 29 0.001502296742138 0.004779384110728 0.007955148262323 + 29 -0.003861794264941 -0.007163457517430 -0.000105400625349 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459078E+06 + 29 0.1661464817E+03 -0.1678785166E+04 0.1899735389E+02 + 29 0.1662360947E+03 -0.1678661835E+04 0.1899990425E+02 + 29 0.1661820403E+03 -0.1678573319E+04 0.1899996292E+02 + 29 0.1662165924E+03 -0.1678370617E+04 0.1900162717E+02 + 29 0.1662381039E+03 -0.1678332848E+04 0.1900048015E+02 + 29 0.1662793778E+03 -0.1678181237E+04 0.1900394231E+02 + 29 0.1661673892E+03 -0.1678697928E+04 0.1900197579E+02 + 29 0.1661845053E+03 -0.1678943346E+04 0.1899415095E+02 + 29 0.1662350424E+03 -0.1678519961E+04 0.1899919517E+02 + 29 0.1661814457E+03 -0.1679149523E+04 0.1899399604E+02 + 29 0.1662435206E+03 -0.1678173400E+04 0.1900247615E+02 + 29 0.1662432750E+03 -0.1678562460E+04 0.1900138736E+02 + 29 0.1661926572E+03 -0.1678336937E+04 0.1900041496E+02 + 29 0.1662393195E+03 -0.1678200546E+04 0.1900263921E+02 + 29 0.1662261880E+03 -0.1678649591E+04 0.1899799883E+02 + 29 0.1662849988E+03 -0.1678259037E+04 0.1900289040E+02 + 29 0.1662650024E+03 -0.1678420719E+04 0.1900110915E+02 + 29 0.1661302657E+03 -0.1678732238E+04 0.1900190127E+02 + 29 0.1661696564E+03 -0.1678737002E+04 0.1899675871E+02 + 29 0.1662397220E+03 -0.1678421550E+04 0.1899795127E+02 + 29 0.1662135632E+03 -0.1678390278E+04 0.1899947914E+02 + 29 0.1662384027E+03 -0.1678772576E+04 0.1899656913E+02 + 29 0.1661791096E+03 -0.1678921091E+04 0.1899765454E+02 + 29 0.1661703249E+03 -0.1678446776E+04 0.1900033332E+02 + 29 0.1661647920E+03 -0.1679148105E+04 0.1899250990E+02 + 29 0.1662814231E+03 -0.1678111884E+04 0.1900386583E+02 + 29 0.1662919966E+03 -0.1678154192E+04 0.1900137489E+02 + 29 0.1662384262E+03 -0.1678658498E+04 0.1899813020E+02 + 29 0.1662352236E+03 -0.1678061866E+04 0.1900548706E+02 + 29 0.1661440942E+03 -0.1678772711E+04 0.1899582551E+02 + 29 0.1662737084E+03 -0.1678179933E+04 0.1900147421E+02 + 29 0.1661459280E+03 -0.1678644370E+04 0.1899957343E+02 + 29 0.1661752771E+03 -0.1678533178E+04 0.1900097979E+02 + 29 0.1662635827E+03 -0.1678268610E+04 0.1900615963E+02 + 29 0.1662204026E+03 -0.1678460880E+04 0.1899784257E+02 + 29 0.1661999031E+03 -0.1678495624E+04 0.1899774366E+02 + 29 0.1663124324E+03 -0.1678523447E+04 0.1899845365E+02 + 29 0.1663462926E+03 -0.1678306882E+04 0.1900289670E+02 + 29 0.1662035759E+03 -0.1678371086E+04 0.1899787653E+02 + 29 0.1661820982E+03 -0.1678397945E+04 0.1900023999E+02 + 29 0.1662004586E+03 -0.1678491771E+04 0.1900259597E+02 + 29 0.1662272375E+03 -0.1678396464E+04 0.1899934199E+02 + 29 0.1661951924E+03 -0.1678462222E+04 0.1899791306E+02 + 29 0.1662724394E+03 -0.1678218697E+04 0.1900245047E+02 + 29 0.1661946766E+03 -0.1678592262E+04 0.1899803788E+02 + 29 0.1662531925E+03 -0.1678397157E+04 0.1900092818E+02 + 29 0.1662055727E+03 -0.1678402119E+04 0.1900080760E+02 + 29 0.1661467943E+03 -0.1678858977E+04 0.1899612745E+02 + 29 0.1663034869E+03 -0.1677966537E+04 0.1900287873E+02 + 29 0.1662397505E+03 -0.1678485186E+04 0.1899945092E+02 + 29 0.1662885399E+03 -0.1678361216E+04 0.1899875108E+02 + 29 0.1662943699E+03 -0.1678105377E+04 0.1900374062E+02 + 29 0.1662404801E+03 -0.1678307487E+04 0.1900011549E+02 + 29 0.1661292891E+03 -0.1678601130E+04 0.1899880511E+02 + 29 0.1661860072E+03 -0.1678469783E+04 0.1899980769E+02 + 29 0.1662519027E+03 -0.1678183423E+04 0.1900321301E+02 + 29 0.1662811939E+03 -0.1678135508E+04 0.1900158313E+02 + 29 0.1661438340E+03 -0.1678538544E+04 0.1899871076E+02 + 29 0.1661933318E+03 -0.1678791117E+04 0.1899794872E+02 + 29 0.1661601628E+03 -0.1678499536E+04 0.1900158387E+02 + 29 0.1662272306E+03 -0.1678447857E+04 0.1899975436E+02 + 29 0.1661661614E+03 -0.1678621462E+04 0.1899724526E+02 + 29 0.1662224390E+03 -0.1678302023E+04 0.1900414175E+02 + 29 0.1662400412E+03 -0.1678594648E+04 0.1899820468E+02 + 29 0.1662264687E+03 -0.1678455435E+04 0.1900029831E+02 + 29 0.1662397155E+03 -0.1678361856E+04 0.1899899112E+02 + 29 0.1662334315E+03 -0.1678053725E+04 0.1900512867E+02 + 29 0.1662149932E+03 -0.1678404599E+04 0.1899918253E+02 + 29 0.1661797984E+03 -0.1678734628E+04 0.1899745936E+02 + 29 0.1662666612E+03 -0.1678095596E+04 0.1900446967E+02 + 29 0.1662540795E+03 -0.1678525263E+04 0.1899838109E+02 + 29 0.1662246679E+03 -0.1678512285E+04 0.1899932801E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4300000000E+02, Etot,Ep,Ek (eV) = -0.3576633617E+06 -0.3576777690E+06 0.1440724529E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4300000000E+02 0.15480E+04 0.50000E+03 0.52597E+03 0.10000E+03 0.22617E+05 + TOTAL MOMENTUM + 0.30187E+01 -0.28504E+01 0.12733E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2755198895E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.722963E+03 -0.242669E+01 0.262373E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.242669E+01 0.723783E+03 -0.377806E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.262383E+00 -0.377796E+00 0.724344E+03 + Pressure Internal(Hartree/bohr^3) + -0.4605917637E-02 0.1546020221E-04 -0.1671583332E-05 + 0.1546020221E-04 -0.4611147021E-02 0.2406931535E-05 + -0.1671583332E-05 0.2406931535E-05 -0.4614718869E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997024593687706 0.998122510709956 0.004697178157655 1 1 1 + 29 0.157797775588078 0.175627830303098 0.986222058403679 1 1 1 + 29 0.157377326924983 0.988806414175070 0.245918962033820 1 1 1 + 29 0.008726732331812 0.164394769691085 0.262190389522155 1 1 1 + 29 0.982834668667412 0.000344473934683 0.480663509095601 1 1 1 + 29 0.161859288990994 0.156773787793602 0.498044501795423 1 1 1 + 29 0.175439340696013 0.992462216832808 0.735637109634875 1 1 1 + 29 0.005024865328262 0.164789454064100 0.732652638198350 1 1 1 + 29 0.995556354768989 0.319017000012920 0.011687189291739 1 1 1 + 29 0.151275357034502 0.485614690052627 0.020129589684816 1 1 1 + 29 0.173063480913798 0.335086890900276 0.278831936787017 1 1 1 + 29 0.006415291100388 0.511062893782719 0.260694084025566 1 1 1 + 29 0.001482997207815 0.334323572241094 0.509121731633389 1 1 1 + 29 0.161584129664831 0.497797903423050 0.523026428402089 1 1 1 + 29 0.184763989554749 0.333841043410054 0.738801959744510 1 1 1 + 29 0.989990033268418 0.488651116434526 0.757847993220224 1 1 1 + 29 0.995201865298307 0.678973310620773 0.993049120442408 1 1 1 + 29 0.161082229230578 0.826338407389182 0.994525140362133 1 1 1 + 29 0.174016375001477 0.666802251949790 0.273007168685380 1 1 1 + 29 0.995465394880900 0.827231194265735 0.263367286648246 1 1 1 + 29 0.996727973196695 0.660294349922357 0.516698529460919 1 1 1 + 29 0.180929541514102 0.832184076299931 0.500296625635262 1 1 1 + 29 0.153533607536793 0.656148967195337 0.767374313215547 1 1 1 + 29 0.998269775040454 0.846621134595562 0.729588132506439 1 1 1 + 29 0.337451490916111 0.012884957869837 0.013952714089659 1 1 1 + 29 0.508383836351123 0.158424994505050 0.973593397880287 1 1 1 + 29 0.508105337254258 0.995329400849894 0.237315216560862 1 1 1 + 29 0.323422917140336 0.167402272792636 0.269204769578320 1 1 1 + 29 0.341809440107201 0.006327224749116 0.497436431500367 1 1 1 + 29 0.511950427132530 0.174969650800020 0.492817750800469 1 1 1 + 29 0.512760735891556 0.993671177384358 0.725193812889496 1 1 1 + 29 0.340803363923293 0.156006016843767 0.749674028413130 1 1 1 + 29 0.326040342898947 0.317411177446809 0.018744621499761 1 1 1 + 29 0.501642009888462 0.493595950647349 0.014817173018714 1 1 1 + 29 0.506137452937856 0.329820276203213 0.226243737728238 1 1 1 + 29 0.331581430411274 0.503070293727685 0.259418730957061 1 1 1 + 29 0.343996416037927 0.340413166224101 0.495020301502182 1 1 1 + 29 0.492264448938640 0.489191096305299 0.509870396451795 1 1 1 + 29 0.505228113244253 0.339161844582480 0.766639092094292 1 1 1 + 29 0.337706923184162 0.494828686273017 0.781112796578658 1 1 1 + 29 0.341261592408014 0.676787882477811 0.025128971723932 1 1 1 + 29 0.506729313357046 0.830918361660068 0.017531072031869 1 1 1 + 29 0.495000140245141 0.668009626303139 0.267481672020129 1 1 1 + 29 0.334910740974262 0.841378278563985 0.266149070982888 1 1 1 + 29 0.340312101282219 0.655437902151759 0.523114630193930 1 1 1 + 29 0.497010016691682 0.839108101579472 0.496023381235336 1 1 1 + 29 0.492170355219795 0.658728945546168 0.771092905476658 1 1 1 + 29 0.347608978885706 0.834720560272214 0.762078807120272 1 1 1 + 29 0.659860182933961 0.002663163900734 0.981089430442203 1 1 1 + 29 0.835649575758510 0.159332355292003 0.006637073441133 1 1 1 + 29 0.822089948277973 0.007741972510292 0.232405824660353 1 1 1 + 29 0.652786494384647 0.165184285615829 0.241813574377245 1 1 1 + 29 0.675555544332192 0.007818383695537 0.490177773236625 1 1 1 + 29 0.826862086863289 0.172095186073865 0.502482802917549 1 1 1 + 29 0.821050704226715 0.990317548699176 0.741105397748188 1 1 1 + 29 0.674471714888107 0.180171501667387 0.758835315693872 1 1 1 + 29 0.678262227379204 0.329130051728167 0.998866463196532 1 1 1 + 29 0.847402600638776 0.498683287756591 0.017306480079649 1 1 1 + 29 0.818313466993283 0.323491990367000 0.248469401199352 1 1 1 + 29 0.658965282696480 0.507382316406454 0.236993985453170 1 1 1 + 29 0.660114666984637 0.344935306151228 0.516193137568935 1 1 1 + 29 0.837964056558771 0.496224725699134 0.482681122403820 1 1 1 + 29 0.836787109554888 0.341752167739772 0.756415966898657 1 1 1 + 29 0.665740928285622 0.511157599911781 0.736041874825599 1 1 1 + 29 0.676275232433728 0.664799943803403 0.986582878163280 1 1 1 + 29 0.832802038131907 0.840254419154206 0.016516426459262 1 1 1 + 29 0.828937821423325 0.675315897860354 0.242242350578562 1 1 1 + 29 0.662080521046691 0.840289613826964 0.265268600649711 1 1 1 + 29 0.676299785624427 0.659347320289625 0.493327002361431 1 1 1 + 29 0.838519811778209 0.820945689605115 0.497620315298699 1 1 1 + 29 0.831660609914988 0.673469948084536 0.763856007470952 1 1 1 + 29 0.666114447207054 0.836210666745750 0.760128855807873 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002975406312295 -0.001877489290045 0.004697178157655 1 1 1 + 29 0.157797775588078 0.175627830303098 -0.013777941596321 1 1 1 + 29 0.157377326924983 -0.011193585824930 0.245918962033820 1 1 1 + 29 0.008726732331813 0.164394769691085 0.262190389522155 1 1 1 + 29 -0.017165331332588 0.000344473934682 0.480663509095600 1 1 1 + 29 0.161859288990994 0.156773787793602 0.498044501795423 1 1 1 + 29 0.175439340696012 -0.007537783167193 0.735637109634876 1 1 1 + 29 0.005024865328262 0.164789454064100 0.732652638198350 1 1 1 + 29 -0.004443645231010 0.319017000012920 0.011687189291739 1 1 1 + 29 0.151275357034502 0.485614690052628 0.020129589684816 1 1 1 + 29 0.173063480913798 0.335086890900276 0.278831936787017 1 1 1 + 29 0.006415291100389 0.511062893782719 0.260694084025566 1 1 1 + 29 0.001482997207814 0.334323572241094 0.509121731633388 1 1 1 + 29 0.161584129664830 0.497797903423050 0.523026428402089 1 1 1 + 29 0.184763989554750 0.333841043410053 0.738801959744509 1 1 1 + 29 -0.010009966731581 0.488651116434525 0.757847993220225 1 1 1 + 29 -0.004798134701693 0.678973310620772 -0.006950879557591 1 1 1 + 29 0.161082229230579 0.826338407389182 -0.005474859637866 1 1 1 + 29 0.174016375001477 0.666802251949790 0.273007168685380 1 1 1 + 29 -0.004534605119100 0.827231194265735 0.263367286648246 1 1 1 + 29 -0.003272026803305 0.660294349922356 0.516698529460918 1 1 1 + 29 0.180929541514103 0.832184076299931 0.500296625635262 1 1 1 + 29 0.153533607536793 0.656148967195337 0.767374313215547 1 1 1 + 29 -0.001730224959546 0.846621134595562 0.729588132506439 1 1 1 + 29 0.337451490916110 0.012884957869837 0.013952714089659 1 1 1 + 29 0.508383836351123 0.158424994505050 -0.026406602119713 1 1 1 + 29 0.508105337254258 -0.004670599150106 0.237315216560863 1 1 1 + 29 0.323422917140336 0.167402272792637 0.269204769578320 1 1 1 + 29 0.341809440107200 0.006327224749116 0.497436431500367 1 1 1 + 29 0.511950427132530 0.174969650800020 0.492817750800469 1 1 1 + 29 0.512760735891557 -0.006328822615642 0.725193812889497 1 1 1 + 29 0.340803363923294 0.156006016843766 0.749674028413131 1 1 1 + 29 0.326040342898948 0.317411177446808 0.018744621499762 1 1 1 + 29 0.501642009888461 0.493595950647349 0.014817173018714 1 1 1 + 29 0.506137452937856 0.329820276203213 0.226243737728238 1 1 1 + 29 0.331581430411274 0.503070293727685 0.259418730957060 1 1 1 + 29 0.343996416037927 0.340413166224100 0.495020301502182 1 1 1 + 29 0.492264448938640 0.489191096305298 0.509870396451796 1 1 1 + 29 0.505228113244253 0.339161844582480 0.766639092094292 1 1 1 + 29 0.337706923184162 0.494828686273017 0.781112796578658 1 1 1 + 29 0.341261592408014 0.676787882477811 0.025128971723932 1 1 1 + 29 0.506729313357046 0.830918361660067 0.017531072031869 1 1 1 + 29 0.495000140245141 0.668009626303138 0.267481672020129 1 1 1 + 29 0.334910740974262 0.841378278563986 0.266149070982888 1 1 1 + 29 0.340312101282218 0.655437902151759 0.523114630193930 1 1 1 + 29 0.497010016691683 0.839108101579472 0.496023381235336 1 1 1 + 29 0.492170355219795 0.658728945546168 0.771092905476657 1 1 1 + 29 0.347608978885706 0.834720560272213 0.762078807120272 1 1 1 + 29 0.659860182933961 0.002663163900733 -0.018910569557798 1 1 1 + 29 0.835649575758510 0.159332355292003 0.006637073441133 1 1 1 + 29 0.822089948277973 0.007741972510292 0.232405824660353 1 1 1 + 29 0.652786494384647 0.165184285615829 0.241813574377245 1 1 1 + 29 0.675555544332192 0.007818383695537 0.490177773236625 1 1 1 + 29 0.826862086863289 0.172095186073865 0.502482802917550 1 1 1 + 29 0.821050704226717 -0.009682451300824 0.741105397748188 1 1 1 + 29 0.674471714888106 0.180171501667386 0.758835315693872 1 1 1 + 29 0.678262227379204 0.329130051728167 -0.001133536803468 1 1 1 + 29 0.847402600638777 0.498683287756591 0.017306480079648 1 1 1 + 29 0.818313466993284 0.323491990367000 0.248469401199351 1 1 1 + 29 0.658965282696479 0.507382316406454 0.236993985453169 1 1 1 + 29 0.660114666984637 0.344935306151228 0.516193137568935 1 1 1 + 29 0.837964056558770 0.496224725699134 0.482681122403819 1 1 1 + 29 0.836787109554888 0.341752167739772 0.756415966898657 1 1 1 + 29 0.665740928285623 0.511157599911782 0.736041874825599 1 1 1 + 29 0.676275232433728 0.664799943803402 -0.013417121836720 1 1 1 + 29 0.832802038131907 0.840254419154205 0.016516426459262 1 1 1 + 29 0.828937821423326 0.675315897860354 0.242242350578563 1 1 1 + 29 0.662080521046690 0.840289613826964 0.265268600649711 1 1 1 + 29 0.676299785624427 0.659347320289625 0.493327002361432 1 1 1 + 29 0.838519811778209 0.820945689605116 0.497620315298699 1 1 1 + 29 0.831660609914989 0.673469948084536 0.763856007470952 1 1 1 + 29 0.666114447207054 0.836210666745750 0.760128855807872 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.350809938064492 -0.067962218499875 0.509620414703384 + 29 -0.460223430256950 1.096642225588228 -0.396478337489849 + 29 -0.615512842515129 -0.462137395449281 -0.098865073828208 + 29 0.756816631864718 -0.341251968420299 0.573902994880343 + 29 -0.399996333062236 -0.000930950411111 -0.603674690532216 + 29 -0.462388798295112 -0.149773619218170 -0.491261754013799 + 29 0.322961919096003 -0.336022052820619 -0.814160360022247 + 29 0.614600933475394 0.298252074082623 -0.683935112829692 + 29 0.086438615427132 -0.656037919933335 0.097334753262692 + 29 -0.819289131183284 -0.493968853794816 0.728975464799469 + 29 0.741492999937247 -0.011766988430354 0.605594974074788 + 29 0.257951528653300 0.469435938807079 -0.002013060129010 + 29 0.193863751727321 0.203531217034331 0.514441671150496 + 29 -0.590149868213043 -0.422589606741797 0.473260915863841 + 29 0.761496846829579 0.533750873480153 -0.470408850027197 + 29 -0.770243069279170 -0.764816274578612 -0.132685414909366 + 29 -0.011225848670440 0.633603883766666 -0.537311866512821 + 29 -0.481753591039990 -0.579800809077246 -0.203255183898743 + 29 0.279708449944839 -0.120972166456323 0.512297309117654 + 29 -0.650524418246960 0.002381118722084 0.432208962482599 + 29 -0.258868590483222 -0.318144966931738 0.187132962714777 + 29 0.632120511345417 0.186576784929516 -0.638147137243263 + 29 -0.930124324427638 -0.225131370196436 0.253782401775364 + 29 -0.381498036384742 0.584253176720681 -0.788711617007111 + 29 0.532639916467524 0.754341081380215 0.286190106897849 + 29 0.634979851841770 -0.613225980541515 -0.816827889049653 + 29 0.668350543351413 -0.837817785988886 -0.748957559003246 + 29 -0.697845686434607 0.283734226680892 0.515939221956335 + 29 0.174640817511431 0.213801295250431 0.039886439501679 + 29 0.706408330494386 0.254294186690318 -0.567853962163174 + 29 0.487026434071919 -0.804267435729746 -0.634149980305303 + 29 0.239653852634349 -0.711889594138891 0.313246054897279 + 29 -0.456210579137754 -0.695838030823695 0.579994787221265 + 29 0.220927857114538 -0.704118029216614 0.454634362785100 + 29 0.425976626295218 0.067769346885247 -0.968033915188515 + 29 -0.018459791960571 0.270038036573214 0.477364366807356 + 29 0.265117066231957 0.843269038970689 -0.559635169673287 + 29 -0.728629392830539 -1.056138407125462 0.365988153878557 + 29 0.472021182347009 0.433866482372715 0.155544206273765 + 29 0.628005326547929 -0.269063208507930 0.118471745501081 + 29 0.808383576848151 0.590692626870154 0.545193919631631 + 29 0.203488423623248 0.073728322822693 0.637030143120123 + 29 -0.503632433249818 0.112473068746662 0.069307614698180 + 29 -0.003689588173609 0.306924514179361 0.887003510303527 + 29 0.648702839198050 -0.571177549544928 0.037310439945207 + 29 -0.503764695646153 0.750815464652615 -0.381265533238413 + 29 -0.777475012913307 -0.461083493630315 0.345935678795787 + 29 0.675781013744352 -0.033811261122477 0.026332139397812 + 29 -0.631953734438824 0.229257924220852 -0.664602256683119 + 29 -0.040162793590785 -0.289887360987119 0.765980275285182 + 29 -0.455633973955758 0.255409805260012 -0.868321808966236 + 29 -0.972531961472950 -0.020559953108434 0.161794761552368 + 29 0.473479406659909 0.390491294985563 -0.285283517149756 + 29 -0.265613999375396 -0.180325216103906 0.088475766891594 + 29 -0.902407084398526 -0.854829969193115 -0.296644997968550 + 29 0.015247286275472 0.806832994261949 0.866745843292154 + 29 0.500815488694172 -0.823397572316842 0.067566892031142 + 29 0.701369230786630 -0.056468100163084 0.113380491606637 + 29 -0.783605890309595 -0.460707024649189 -0.504069758850311 + 29 -0.761158065088639 0.495711969335092 -0.652917137069778 + 29 -0.676310883912737 0.407386789178248 0.872217857844141 + 29 0.462738573256466 -0.023259218244288 -0.343372561626163 + 29 0.421050006118882 0.647485962229033 0.251461511376252 + 29 -0.355096745042868 0.569296579808845 -0.864827845518074 + 29 0.772946427013893 -0.053831475612330 -0.828729965650785 + 29 0.329821794350076 0.047579533984400 0.792671650625668 + 29 -0.187617829720281 0.836307259728383 -0.178144198983132 + 29 -0.638147452663584 0.747749596039891 0.406938667165068 + 29 0.749090331085754 -0.548204402791626 -0.248007878321116 + 29 0.939694265571434 -0.715280606819124 -0.193831705431073 + 29 -0.463249750575672 0.322847899674174 0.614784672095378 + 29 0.196205364772422 0.981807374628881 0.819399615195806 + Velocity (bohr/fs) + 29 0.000133764396002 -0.000650319790252 -0.004616709861973 + 29 -0.011641022432632 0.001152178512357 -0.007764251823026 + 29 -0.002780335300248 -0.013025848406313 -0.006557258131426 + 29 0.004316242813919 0.006276463401042 0.003306551266686 + 29 -0.020459833107974 -0.003911420649281 -0.007190035339385 + 29 0.001108291577187 -0.010227203789087 0.004039623488456 + 29 0.005123318970936 -0.007661396563032 -0.004600248337140 + 29 0.001070519681964 -0.007786771897047 -0.007810693564179 + 29 -0.003360679908095 -0.016569860962828 0.012584319135636 + 29 -0.012999863773073 -0.013415616282342 0.010936153167217 + 29 -0.003887000640071 0.002313622681764 0.021544382928779 + 29 0.004092802142954 0.008800601208223 0.009214034408933 + 29 -0.000048290768259 -0.001772057327110 -0.002480248169026 + 29 -0.001993986882213 0.003460869644269 0.018808904439285 + 29 0.019729700542303 -0.002308673380583 -0.005741652622811 + 29 -0.004600053739523 -0.005145388963106 0.010214230728522 + 29 -0.006896783563529 0.008993052385360 -0.000589272794915 + 29 -0.001651690290059 -0.002056689183187 -0.001384186247548 + 29 0.007405625920059 0.002679602362051 0.015568796804666 + 29 0.000929510165606 -0.009142353054828 0.008834147396374 + 29 0.000429762720818 -0.006989995052230 0.013565606298677 + 29 0.011244998756123 -0.005714746184994 0.005904422829929 + 29 -0.007982763427032 -0.014306252291716 0.010466094192591 + 29 0.001369586041402 0.016768638458797 -0.012824522948033 + 29 0.000352487386761 0.008524970293982 0.011558797395293 + 29 0.002476899940687 -0.003618190172644 -0.016106678330500 + 29 0.002987173144772 0.007043824884414 -0.003789654770301 + 29 -0.004768139774345 -0.006331322020349 0.014786825662653 + 29 0.011415412856828 0.012580127348926 -0.005200379911912 + 29 0.006840128102316 0.007220964068724 -0.001845931726087 + 29 0.011771880952156 -0.002086651623362 -0.017847159217429 + 29 0.010263623694963 -0.006012718765595 -0.006300226077298 + 29 -0.001586989267847 -0.012797162723946 0.008984009532862 + 29 0.000316221450248 -0.004632275797229 0.009275557266989 + 29 0.003314673495490 -0.005037608737562 -0.014293769815096 + 29 -0.000914236170336 0.002916159326654 0.002319244192926 + 29 0.013059483350304 -0.000771743919702 0.002635068972225 + 29 -0.003320957313483 -0.002991471304116 0.000155184172347 + 29 -0.000200715935411 0.000183391517911 0.019611113736778 + 29 -0.003698317060036 -0.005782074800145 0.030225108632414 + 29 0.001084562541083 0.008040625040155 0.017613289299105 + 29 0.005472381371181 -0.005261609254724 0.006162072702216 + 29 0.001171920146976 -0.001189670796174 0.016211432946946 + 29 -0.002003685860466 0.008683159186326 0.004306725041312 + 29 0.002506792903526 -0.010014855134965 0.021352793758195 + 29 0.003888813333815 -0.000462968673525 0.003551813353004 + 29 -0.001131217667397 -0.003262599996187 0.014806906923594 + 29 0.013464972891432 -0.000042706165698 0.012393500993086 + 29 -0.000539393278050 0.001748792119674 -0.009475197328066 + 29 0.005699154934226 -0.010313938417065 -0.002533703767100 + 29 -0.015396284055294 0.007108630472046 -0.007556922981537 + 29 -0.010690190645603 -0.003867439373977 -0.006166511494195 + 29 0.009212085161659 0.006918398299269 -0.006649470956296 + 29 -0.009424713117305 0.011360310569467 0.001992868819959 + 29 -0.006241069160177 -0.003607769075870 -0.005132115105438 + 29 0.014019781734448 0.012008203562636 -0.002170797648117 + 29 0.010765378246278 0.004308309344606 -0.005248747996466 + 29 0.011624026798412 0.001420779220108 0.014941861980797 + 29 -0.011718432169840 -0.008022267464012 0.008215152643534 + 29 -0.003820295501727 0.006354425688357 -0.005583748437319 + 29 0.001957491579316 0.011751731349919 0.004328394056795 + 29 0.001133565582074 -0.005855385652654 -0.016024345953416 + 29 -0.004269608653054 0.002451665543162 0.004061686366307 + 29 0.004334270765205 0.011141647808878 -0.002266623071644 + 29 0.005073199751328 -0.001947523013488 -0.004585174282809 + 29 -0.004669211118662 0.010579542342799 0.008590649613026 + 29 -0.004963473252115 0.003003004334357 -0.007216396718083 + 29 0.004201686843097 0.000673438192149 0.010658382948721 + 29 0.003087255486239 -0.003310795531588 -0.004167317007022 + 29 -0.003970708385269 -0.007862004473913 -0.001560234786806 + 29 0.001631371280802 0.004677761513938 0.007768978558520 + 29 -0.003912292334696 -0.007432800315396 -0.000340352248929 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459082E+06 + 29 0.1661474395E+03 -0.1678780909E+04 0.1899712675E+02 + 29 0.1662411149E+03 -0.1678660290E+04 0.1899975592E+02 + 29 0.1661816039E+03 -0.1678571483E+04 0.1899978742E+02 + 29 0.1662164054E+03 -0.1678390225E+04 0.1900173886E+02 + 29 0.1662386319E+03 -0.1678369862E+04 0.1900063017E+02 + 29 0.1662840330E+03 -0.1678172830E+04 0.1900410306E+02 + 29 0.1661691740E+03 -0.1678706145E+04 0.1900214635E+02 + 29 0.1661882758E+03 -0.1679001061E+04 0.1899404845E+02 + 29 0.1662440537E+03 -0.1678553190E+04 0.1899944703E+02 + 29 0.1661846419E+03 -0.1679137965E+04 0.1899363678E+02 + 29 0.1662424235E+03 -0.1678171689E+04 0.1900245353E+02 + 29 0.1662510005E+03 -0.1678532965E+04 0.1900138268E+02 + 29 0.1661913692E+03 -0.1678345552E+04 0.1900036094E+02 + 29 0.1662455313E+03 -0.1678182745E+04 0.1900268427E+02 + 29 0.1662323902E+03 -0.1678659149E+04 0.1899780799E+02 + 29 0.1662862905E+03 -0.1678293090E+04 0.1900307692E+02 + 29 0.1662704885E+03 -0.1678455252E+04 0.1900130225E+02 + 29 0.1661304161E+03 -0.1678721434E+04 0.1900184548E+02 + 29 0.1661732329E+03 -0.1678748923E+04 0.1899670186E+02 + 29 0.1662420325E+03 -0.1678472140E+04 0.1899796006E+02 + 29 0.1662150827E+03 -0.1678389435E+04 0.1899934996E+02 + 29 0.1662438854E+03 -0.1678793553E+04 0.1899651499E+02 + 29 0.1661848612E+03 -0.1678919465E+04 0.1899767935E+02 + 29 0.1661745276E+03 -0.1678493719E+04 0.1900049410E+02 + 29 0.1661676200E+03 -0.1679149561E+04 0.1899213634E+02 + 29 0.1662871075E+03 -0.1678101391E+04 0.1900415570E+02 + 29 0.1662915887E+03 -0.1678141857E+04 0.1900120203E+02 + 29 0.1662466412E+03 -0.1678633333E+04 0.1899812133E+02 + 29 0.1662420800E+03 -0.1678010389E+04 0.1900552519E+02 + 29 0.1661461665E+03 -0.1678785073E+04 0.1899571936E+02 + 29 0.1662810618E+03 -0.1678192641E+04 0.1900172188E+02 + 29 0.1661472258E+03 -0.1678626634E+04 0.1899960316E+02 + 29 0.1661740940E+03 -0.1678554086E+04 0.1900105989E+02 + 29 0.1662743639E+03 -0.1678207951E+04 0.1900621632E+02 + 29 0.1662270724E+03 -0.1678483843E+04 0.1899775792E+02 + 29 0.1661992017E+03 -0.1678505820E+04 0.1899751929E+02 + 29 0.1663181877E+03 -0.1678488923E+04 0.1899818499E+02 + 29 0.1663501222E+03 -0.1678351455E+04 0.1900307812E+02 + 29 0.1662039137E+03 -0.1678417398E+04 0.1899785985E+02 + 29 0.1661852933E+03 -0.1678439339E+04 0.1900035849E+02 + 29 0.1662041979E+03 -0.1678517485E+04 0.1900287193E+02 + 29 0.1662263613E+03 -0.1678399837E+04 0.1899913807E+02 + 29 0.1661962597E+03 -0.1678478046E+04 0.1899791748E+02 + 29 0.1662770150E+03 -0.1678243523E+04 0.1900268978E+02 + 29 0.1661970822E+03 -0.1678641402E+04 0.1899811314E+02 + 29 0.1662554772E+03 -0.1678397631E+04 0.1900088768E+02 + 29 0.1662090815E+03 -0.1678419920E+04 0.1900102532E+02 + 29 0.1661475483E+03 -0.1678867655E+04 0.1899578935E+02 + 29 0.1663053991E+03 -0.1677977689E+04 0.1900307314E+02 + 29 0.1662449402E+03 -0.1678465994E+04 0.1899933252E+02 + 29 0.1662995498E+03 -0.1678339367E+04 0.1899882141E+02 + 29 0.1663022118E+03 -0.1678078558E+04 0.1900381896E+02 + 29 0.1662489858E+03 -0.1678281368E+04 0.1900000424E+02 + 29 0.1661347884E+03 -0.1678604577E+04 0.1899899386E+02 + 29 0.1661885395E+03 -0.1678480313E+04 0.1899986177E+02 + 29 0.1662572599E+03 -0.1678149271E+04 0.1900322328E+02 + 29 0.1662848354E+03 -0.1678151562E+04 0.1900164478E+02 + 29 0.1661437771E+03 -0.1678514157E+04 0.1899845007E+02 + 29 0.1661968372E+03 -0.1678805140E+04 0.1899798124E+02 + 29 0.1661645796E+03 -0.1678505768E+04 0.1900169792E+02 + 29 0.1662272841E+03 -0.1678404941E+04 0.1899947257E+02 + 29 0.1661683031E+03 -0.1678607176E+04 0.1899688475E+02 + 29 0.1662253552E+03 -0.1678302940E+04 0.1900437198E+02 + 29 0.1662421560E+03 -0.1678584615E+04 0.1899796283E+02 + 29 0.1662342389E+03 -0.1678441464E+04 0.1900035714E+02 + 29 0.1662422202E+03 -0.1678370893E+04 0.1899885379E+02 + 29 0.1662386428E+03 -0.1678048364E+04 0.1900537194E+02 + 29 0.1662168268E+03 -0.1678418054E+04 0.1899925160E+02 + 29 0.1661842288E+03 -0.1678720493E+04 0.1899750298E+02 + 29 0.1662703410E+03 -0.1678122580E+04 0.1900487868E+02 + 29 0.1662595533E+03 -0.1678551788E+04 0.1899847184E+02 + 29 0.1662247300E+03 -0.1678474277E+04 0.1899898880E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4400000000E+02, Etot,Ep,Ek (eV) = -0.3576641320E+06 -0.3576775146E+06 0.1338258771E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4400000000E+02 0.14379E+04 0.50000E+03 0.54670E+03 0.10000E+03 0.24055E+05 + TOTAL MOMENTUM + 0.29366E+01 -0.27721E+01 0.12386E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5069496192E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.721735E+03 -0.252273E+01 0.315489E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.252275E+01 0.722758E+03 -0.358543E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.315493E+00 -0.358481E+00 0.723115E+03 + Pressure Internal(Hartree/bohr^3) + -0.4598096530E-02 0.1607210187E-04 -0.2009960898E-05 + 0.1607210187E-04 -0.4604614662E-02 0.2284039883E-05 + -0.2009960898E-05 0.2284039883E-05 -0.4606891874E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997033471128860 0.998091744816448 0.004359161837472 1 1 1 + 29 0.157241766634015 0.175675516508859 0.985666732049385 1 1 1 + 29 0.157248063215997 0.988183892704957 0.245447490496493 1 1 1 + 29 0.008928792312485 0.164698670504831 0.262422639716898 1 1 1 + 29 0.981854590487722 0.000156579036683 0.480151731943749 1 1 1 + 29 0.161915761638791 0.156283528046340 0.498340741550078 1 1 1 + 29 0.175683203785233 0.992096517867404 0.735314155668604 1 1 1 + 29 0.005071997285725 0.164413299772423 0.732096978494175 1 1 1 + 29 0.995394306448230 0.318225582124091 0.012592979387350 1 1 1 + 29 0.150656579672537 0.484973666899877 0.020909993996580 1 1 1 + 29 0.172871570966977 0.335198117644260 0.280378050237746 1 1 1 + 29 0.006610103317967 0.511482386878843 0.261358056982364 1 1 1 + 29 0.001479322611462 0.334237021771410 0.508937615547173 1 1 1 + 29 0.161492464241473 0.497967113847315 0.524376813830602 1 1 1 + 29 0.185706466553793 0.333726406727603 0.738393154327730 1 1 1 + 29 0.989774433072174 0.488409280863250 0.758585408815311 1 1 1 + 29 0.994870627984390 0.679400901682503 0.993012290397384 1 1 1 + 29 0.161006249962743 0.826243657478575 0.994427528188209 1 1 1 + 29 0.174370180484937 0.666931823195607 0.274123666801131 1 1 1 + 29 0.995514593736866 0.826791986568617 0.263999333810245 1 1 1 + 29 0.996750427652435 0.659960779600971 0.517674088604299 1 1 1 + 29 0.181465324577599 0.831908240807846 0.500728780194706 1 1 1 + 29 0.153156622046297 0.655463279952276 0.768125826739094 1 1 1 + 29 0.998338234781249 0.847422603232574 0.728672280785058 1 1 1 + 29 0.337464701953119 0.013289218927175 0.014782626741871 1 1 1 + 29 0.508498387238850 0.158255464962042 0.972441332846537 1 1 1 + 29 0.508244168044244 0.995673635146467 0.237049989488594 1 1 1 + 29 0.323198736307031 0.167096138558610 0.270264881651182 1 1 1 + 29 0.342356606656928 0.006930069557881 0.497061280495892 1 1 1 + 29 0.512274084729481 0.175314762879853 0.492690687625256 1 1 1 + 29 0.513322843877093 0.993576556708189 0.723914416099107 1 1 1 + 29 0.341294745156570 0.155722145608909 0.749216758447680 1 1 1 + 29 0.325967293316295 0.316801274980989 0.019385918417821 1 1 1 + 29 0.501655657028859 0.493378340438848 0.015480792558886 1 1 1 + 29 0.506293710316985 0.329577800075982 0.225223893600828 1 1 1 + 29 0.331537640263668 0.503208496538086 0.259580848971288 1 1 1 + 29 0.344621930109371 0.340370199400475 0.495216047510894 1 1 1 + 29 0.492110004671358 0.489054768952912 0.509877742463045 1 1 1 + 29 0.505215172464996 0.339167622637232 0.768050614102070 1 1 1 + 29 0.337524870508275 0.494552800448199 0.783289538454318 1 1 1 + 29 0.341308044791677 0.677170019589941 0.026392448595688 1 1 1 + 29 0.506990780012484 0.830665083091608 0.017968425835990 1 1 1 + 29 0.495059957773132 0.667951689526826 0.268649121210691 1 1 1 + 29 0.334814511350882 0.841793265496102 0.266450110467978 1 1 1 + 29 0.340427992304867 0.654960788289244 0.524652894849022 1 1 1 + 29 0.497200352439077 0.839080614141487 0.496283316994341 1 1 1 + 29 0.492121445569053 0.658575435066613 0.772156246594173 1 1 1 + 29 0.348251102559381 0.834718744981414 0.762971591362730 1 1 1 + 29 0.659838687112273 0.002745572336115 0.980413626016580 1 1 1 + 29 0.835923639097719 0.158838908020224 0.006446468728878 1 1 1 + 29 0.821353507598622 0.008081680381214 0.231870384129925 1 1 1 + 29 0.652279742686974 0.164998640712121 0.241367527263559 1 1 1 + 29 0.675994776519792 0.008148009001707 0.489701611036384 1 1 1 + 29 0.826411187611574 0.172642186109331 0.502625479143042 1 1 1 + 29 0.820757194592052 0.990150208140586 0.740738693416180 1 1 1 + 29 0.675145107023509 0.180742727540671 0.758669805298508 1 1 1 + 29 0.678775887449701 0.329342773356677 0.998487536695563 1 1 1 + 29 0.847956107974981 0.498751935419083 0.018381983584537 1 1 1 + 29 0.817755999182997 0.323109826779435 0.249066658646038 1 1 1 + 29 0.658787077951877 0.507684113638918 0.236598471506943 1 1 1 + 29 0.660213429414593 0.345497002699929 0.516495893482733 1 1 1 + 29 0.838015278425091 0.495943600367980 0.481530027277396 1 1 1 + 29 0.836579058738411 0.341865418993467 0.756706011090641 1 1 1 + 29 0.665951624525417 0.511688857104207 0.735887610100039 1 1 1 + 29 0.676513543280468 0.664706762595359 0.986261163136372 1 1 1 + 29 0.832575428260360 0.840762319100365 0.017127149025950 1 1 1 + 29 0.828700691385803 0.675454315461761 0.241724213355745 1 1 1 + 29 0.662286826064073 0.840316739856933 0.266032364844621 1 1 1 + 29 0.676442860065783 0.659192103350023 0.493029310355172 1 1 1 + 29 0.838322495521666 0.820573003915629 0.497509918507131 1 1 1 + 29 0.831742216894331 0.673692407759880 0.764409386093623 1 1 1 + 29 0.665925132816963 0.835846740172069 0.760095741323968 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002966528871142 -0.001908255183553 0.004359161837472 1 1 1 + 29 0.157241766634015 0.175675516508859 -0.014333267950615 1 1 1 + 29 0.157248063215998 -0.011816107295042 0.245447490496493 1 1 1 + 29 0.008928792312486 0.164698670504831 0.262422639716899 1 1 1 + 29 -0.018145409512278 0.000156579036683 0.480151731943748 1 1 1 + 29 0.161915761638791 0.156283528046341 0.498340741550079 1 1 1 + 29 0.175683203785233 -0.007903482132597 0.735314155668605 1 1 1 + 29 0.005071997285725 0.164413299772423 0.732096978494175 1 1 1 + 29 -0.004605693551769 0.318225582124092 0.012592979387350 1 1 1 + 29 0.150656579672537 0.484973666899878 0.020909993996580 1 1 1 + 29 0.172871570966976 0.335198117644260 0.280378050237746 1 1 1 + 29 0.006610103317968 0.511482386878844 0.261358056982364 1 1 1 + 29 0.001479322611461 0.334237021771409 0.508937615547172 1 1 1 + 29 0.161492464241473 0.497967113847315 0.524376813830602 1 1 1 + 29 0.185706466553794 0.333726406727603 0.738393154327730 1 1 1 + 29 -0.010225566927826 0.488409280863249 0.758585408815312 1 1 1 + 29 -0.005129372015610 0.679400901682502 -0.006987709602615 1 1 1 + 29 0.161006249962743 0.826243657478575 -0.005572471811791 1 1 1 + 29 0.174370180484937 0.666931823195608 0.274123666801131 1 1 1 + 29 -0.004485406263134 0.826791986568617 0.263999333810245 1 1 1 + 29 -0.003249572347565 0.659960779600970 0.517674088604299 1 1 1 + 29 0.181465324577600 0.831908240807846 0.500728780194706 1 1 1 + 29 0.153156622046296 0.655463279952276 0.768125826739094 1 1 1 + 29 -0.001661765218751 0.847422603232573 0.728672280785057 1 1 1 + 29 0.337464701953118 0.013289218927176 0.014782626741872 1 1 1 + 29 0.508498387238850 0.158255464962042 -0.027558667153463 1 1 1 + 29 0.508244168044244 -0.004326364853534 0.237049989488594 1 1 1 + 29 0.323198736307031 0.167096138558610 0.270264881651181 1 1 1 + 29 0.342356606656927 0.006930069557881 0.497061280495892 1 1 1 + 29 0.512274084729482 0.175314762879854 0.492690687625256 1 1 1 + 29 0.513322843877093 -0.006423443291811 0.723914416099108 1 1 1 + 29 0.341294745156570 0.155722145608908 0.749216758447681 1 1 1 + 29 0.325967293316295 0.316801274980989 0.019385918417822 1 1 1 + 29 0.501655657028859 0.493378340438847 0.015480792558885 1 1 1 + 29 0.506293710316985 0.329577800075982 0.225223893600828 1 1 1 + 29 0.331537640263668 0.503208496538086 0.259580848971287 1 1 1 + 29 0.344621930109370 0.340370199400474 0.495216047510893 1 1 1 + 29 0.492110004671358 0.489054768952911 0.509877742463046 1 1 1 + 29 0.505215172464996 0.339167622637232 0.768050614102070 1 1 1 + 29 0.337524870508275 0.494552800448199 0.783289538454319 1 1 1 + 29 0.341308044791676 0.677170019589941 0.026392448595689 1 1 1 + 29 0.506990780012485 0.830665083091607 0.017968425835990 1 1 1 + 29 0.495059957773132 0.667951689526826 0.268649121210691 1 1 1 + 29 0.334814511350883 0.841793265496103 0.266450110467977 1 1 1 + 29 0.340427992304867 0.654960788289244 0.524652894849022 1 1 1 + 29 0.497200352439078 0.839080614141487 0.496283316994341 1 1 1 + 29 0.492121445569053 0.658575435066613 0.772156246594172 1 1 1 + 29 0.348251102559381 0.834718744981413 0.762971591362730 1 1 1 + 29 0.659838687112273 0.002745572336114 -0.019586373983420 1 1 1 + 29 0.835923639097719 0.158838908020224 0.006446468728878 1 1 1 + 29 0.821353507598622 0.008081680381214 0.231870384129925 1 1 1 + 29 0.652279742686974 0.164998640712121 0.241367527263559 1 1 1 + 29 0.675994776519791 0.008148009001707 0.489701611036384 1 1 1 + 29 0.826411187611575 0.172642186109331 0.502625479143042 1 1 1 + 29 0.820757194592053 -0.009849791859414 0.740738693416179 1 1 1 + 29 0.675145107023509 0.180742727540671 0.758669805298508 1 1 1 + 29 0.678775887449701 0.329342773356678 -0.001512463304438 1 1 1 + 29 0.847956107974981 0.498751935419083 0.018381983584537 1 1 1 + 29 0.817755999182997 0.323109826779436 0.249066658646037 1 1 1 + 29 0.658787077951877 0.507684113638918 0.236598471506943 1 1 1 + 29 0.660213429414593 0.345497002699929 0.516495893482732 1 1 1 + 29 0.838015278425090 0.495943600367979 0.481530027277395 1 1 1 + 29 0.836579058738411 0.341865418993467 0.756706011090641 1 1 1 + 29 0.665951624525418 0.511688857104207 0.735887610100039 1 1 1 + 29 0.676513543280468 0.664706762595359 -0.013738836863628 1 1 1 + 29 0.832575428260360 0.840762319100365 0.017127149025950 1 1 1 + 29 0.828700691385804 0.675454315461761 0.241724213355746 1 1 1 + 29 0.662286826064072 0.840316739856932 0.266032364844621 1 1 1 + 29 0.676442860065783 0.659192103350023 0.493029310355173 1 1 1 + 29 0.838322495521666 0.820573003915629 0.497509918507131 1 1 1 + 29 0.831742216894331 0.673692407759880 0.764409386093623 1 1 1 + 29 0.665925132816963 0.835846740172069 0.760095741323967 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.348469731808860 -0.058201665224923 0.484119391784816 + 29 -0.512038801766502 1.110420534487538 -0.393667970182065 + 29 -0.582902273888444 -0.498630985046730 -0.140212117203390 + 29 0.761180679852365 -0.283239566515594 0.555405077457208 + 29 -0.427976060384775 -0.049899843304715 -0.559771623884347 + 29 -0.436387615063312 -0.148026824405172 -0.479967557530515 + 29 0.295497353773746 -0.357305924133100 -0.826189696733940 + 29 0.635724293823728 0.284824043750534 -0.686490516988762 + 29 0.122775685036147 -0.709913013065164 0.133627959873316 + 29 -0.840775071129947 -0.492322395261623 0.746289899906319 + 29 0.685251857086130 -0.008108542390363 0.631739259172063 + 29 0.242122970984391 0.464039436153466 -0.003702717581132 + 29 0.199615500332515 0.187390221835288 0.463974623838238 + 29 -0.603189327313151 -0.399791310918589 0.502368510369348 + 29 0.800371016631261 0.565034088992669 -0.478047726358668 + 29 -0.763720288783295 -0.749713657876584 -0.109957102648280 + 29 -0.015941557465718 0.626094468878702 -0.544305566539193 + 29 -0.481056252327467 -0.571145213833080 -0.190778231042377 + 29 0.288800467365697 -0.105956649383381 0.521165902972277 + 29 -0.656143390269677 0.007738551968293 0.437483618479129 + 29 -0.237101480556749 -0.338169807099854 0.193945554115182 + 29 0.625612544007446 0.164126528770334 -0.653742238748854 + 29 -0.951887146297968 -0.257642724561542 0.226671963150245 + 29 -0.375296975787153 0.638176934888775 -0.808954610194513 + 29 0.537624767790725 0.751413987627439 0.317537071949729 + 29 0.618311040672386 -0.596645352801999 -0.842140100336226 + 29 0.663161950108963 -0.791540881681395 -0.758097644454367 + 29 -0.696276253704330 0.234964970904275 0.565167500635194 + 29 0.194753791797382 0.294834171720765 0.010844341328792 + 29 0.689581236426241 0.244696261605566 -0.584887844524942 + 29 0.486099002514119 -0.837872875031443 -0.674500734207038 + 29 0.268040028760168 -0.710754314430254 0.289525521342998 + 29 -0.428505714542354 -0.692727470468729 0.573762570670540 + 29 0.224918538509358 -0.747087430432100 0.464691940241382 + 29 0.425541860925319 0.078465490130877 -0.998197478044325 + 29 -0.006981888006360 0.291504781533671 0.464561625945297 + 29 0.285332229017684 0.854093517496215 -0.543569242401664 + 29 -0.752573630506022 -1.062818961947714 0.324660177717537 + 29 0.458331249993757 0.389023615808923 0.221190005832572 + 29 0.614924873542807 -0.304013309871714 0.165683512530921 + 29 0.808206289342037 0.598682738560490 0.563044724865432 + 29 0.187369511019969 0.060871098407716 0.606451692380457 + 29 -0.479995537030851 0.099355839267928 0.097085175725023 + 29 -0.044519621089800 0.319234635207986 0.888021800124804 + 29 0.653264192310548 -0.576386881895372 0.047737857407416 + 29 -0.476017947854354 0.757406281807336 -0.351006355398289 + 29 -0.773848226713988 -0.445253199457118 0.355267638359634 + 29 0.701422042401133 -0.050568322774153 0.042272283289053 + 29 -0.616612876322562 0.235485735612295 -0.664602026210385 + 29 -0.016131247945350 -0.336241423306338 0.767474203154828 + 29 -0.503663935679467 0.257444649116115 -0.884532980944089 + 29 -1.002395676290522 -0.048185596375846 0.186723629468052 + 29 0.494069907023348 0.394653427269374 -0.294704599715639 + 29 -0.302315027101480 -0.158020324130159 0.096804798431490 + 29 -0.902639990538366 -0.855998823106992 -0.304498123296942 + 29 0.066335893458825 0.846345882715336 0.841280049732353 + 29 0.515661932995035 -0.814595168942189 0.025881619817533 + 29 0.715681030267700 -0.021925052440809 0.134053748243614 + 29 -0.793407372647715 -0.461242395168663 -0.451655208828202 + 29 -0.776349186180896 0.519213996895442 -0.665889284318782 + 29 -0.639432444891878 0.413004802328272 0.861398441788118 + 29 0.466709637982923 -0.044587847757367 -0.391947925520800 + 29 0.365811665429205 0.622138621462270 0.265701898988724 + 29 -0.336352808244994 0.597781425239427 -0.866758788720316 + 29 0.785629681911616 -0.052740670838874 -0.853224759188357 + 29 0.323032221264821 0.066295871753768 0.815947923528657 + 29 -0.196412712701157 0.838018341694797 -0.204797459143540 + 29 -0.601984221382723 0.746528530358504 0.428460009094526 + 29 0.743763170253458 -0.545697806504211 -0.267683942607448 + 29 0.925423334975524 -0.708694380789785 -0.207169939485276 + 29 -0.473960428654925 0.314492693244421 0.637120707740883 + 29 0.183736431423595 0.974363675295251 0.816522717054362 + Velocity (bohr/fs) + 29 0.000229086986654 -0.000614791687471 -0.004631867078909 + 29 -0.011187058604257 0.000808534413706 -0.007441421263737 + 29 -0.002535179760775 -0.012535874887453 -0.006345214843238 + 29 0.003984119598527 0.006194258651744 0.003056874071337 + 29 -0.019786614310624 -0.003797924382380 -0.006829983358627 + 29 0.001205360483868 -0.009907110047668 0.004067278968511 + 29 0.004896558752404 -0.007355062527959 -0.004243091888296 + 29 0.000864486794944 -0.007657659733212 -0.007404483081490 + 29 -0.003298951514212 -0.015926230647468 0.012209623164494 + 29 -0.012411636183564 -0.012911437964058 0.010430163914502 + 29 -0.003983265947429 0.002253556661000 0.020783758177906 + 29 0.003910802012254 0.008429322075088 0.008964428017409 + 29 -0.000102661232739 -0.001779218002917 -0.002551300773152 + 29 -0.001770920712875 0.003483190101906 0.018159658342447 + 29 0.018972468377920 -0.002401422846583 -0.005451388289704 + 29 -0.004257957805128 -0.004791222236422 0.009970969902698 + 29 -0.006705501030245 0.008570377717801 -0.000420193582871 + 29 -0.001470550088148 -0.001837918151175 -0.001290806087264 + 29 0.007123906780895 0.002638890869897 0.014999424726256 + 29 0.001089160334033 -0.008895318003076 0.008470982728057 + 29 0.000488269600297 -0.006707145985382 0.013142997792827 + 29 0.010761399729434 -0.005609062642347 0.005926775500949 + 29 -0.007499479852517 -0.013849123446601 0.010113659866843 + 29 0.001439461213440 0.016139916080471 -0.012249890897572 + 29 0.000191450006468 0.008080196456985 0.011159221178840 + 29 0.002232225343084 -0.003348642539380 -0.015434170136498 + 29 0.002717561085705 0.007082968040802 -0.003473391412590 + 29 -0.004441265209209 -0.006232655230753 0.014231963443795 + 29 0.011052894866604 0.012166250670138 -0.005066225240149 + 29 0.006456677590981 0.006954101442456 -0.001632634445105 + 29 0.011314238548829 -0.001797555330661 -0.017176923806082 + 29 0.009912837251847 -0.005647983279352 -0.006214301833706 + 29 -0.001418658827983 -0.012252864974895 0.008576572780576 + 29 0.000244533728870 -0.004301015560549 0.008893372266752 + 29 0.003104086721123 -0.004921392971733 -0.013627049979855 + 29 -0.000885789075656 0.002757438874421 0.002122916845192 + 29 0.012626661680994 -0.000990970638985 0.002719573207215 + 29 -0.003021090473284 -0.002610307820552 0.000053230112500 + 29 -0.000326919015571 0.000061956766051 0.019024817685406 + 29 -0.003773697953204 -0.005543833488371 0.029363451007157 + 29 0.000826316365271 0.007653786752500 0.016977771057137 + 29 0.005268343292940 -0.005137659118291 0.005818632108550 + 29 0.001279267480398 -0.001187315203185 0.015747298320780 + 29 -0.001942408220015 0.008358561446100 0.003938487391201 + 29 0.002254417523629 -0.009580278869787 0.020760440731413 + 29 0.003921777888217 -0.000663821054606 0.003558910474973 + 29 -0.000880939670387 -0.003045670900961 0.014305260660941 + 29 0.012904133618075 -0.000029604607920 0.012046966998615 + 29 -0.000348043996167 0.001635496348385 -0.009029583048352 + 29 0.005552232039339 -0.009945024323613 -0.002681849346751 + 29 -0.014842095899255 0.006842858848916 -0.007103490225277 + 29 -0.010120176767923 -0.003752603220312 -0.006048240861392 + 29 0.008824800940810 0.006619263795996 -0.006386677817740 + 29 -0.009088202115650 0.011099445389084 0.001912487620921 + 29 -0.005816012192297 -0.003267612082061 -0.004907566310048 + 29 0.013627212669684 0.011447901279481 -0.002353510471182 + 29 0.010328955241096 0.004423019066246 -0.005119323961108 + 29 0.011107581060042 0.001393259606321 0.014500762720858 + 29 -0.011176783688901 -0.007673772652757 0.008127133217198 + 29 -0.003498890006378 0.006038101298956 -0.005245365807238 + 29 0.002090488004475 0.011316250568110 0.003965427456997 + 29 0.000971227905168 -0.005686649057008 -0.015484784568092 + 29 -0.004264923056232 0.002205365306874 0.003878113564365 + 29 0.004314325640897 0.010673686586455 -0.001959977666044 + 29 0.004714761795222 -0.001879512561072 -0.004222539860217 + 29 -0.004634701306927 0.010275900888162 0.008129533984939 + 29 -0.004774232243164 0.002684449108004 -0.006966080770046 + 29 0.004262991327273 0.000443674230371 0.010250493026962 + 29 0.002792091390859 -0.003066013418797 -0.003981081669534 + 29 -0.004126734674355 -0.007446821491208 -0.001461083948086 + 29 0.001719663064057 0.004460438499163 0.007380674084417 + 29 -0.003859732804585 -0.007507620640979 -0.000562608491875 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459082E+06 + 29 0.1661489334E+03 -0.1678801937E+04 0.1899702743E+02 + 29 0.1662465960E+03 -0.1678687333E+04 0.1899974627E+02 + 29 0.1661807592E+03 -0.1678545085E+04 0.1899942620E+02 + 29 0.1662158976E+03 -0.1678384701E+04 0.1900169618E+02 + 29 0.1662396022E+03 -0.1678415820E+04 0.1900078504E+02 + 29 0.1662881776E+03 -0.1678154467E+04 0.1900421239E+02 + 29 0.1661704838E+03 -0.1678691911E+04 0.1900211997E+02 + 29 0.1661913826E+03 -0.1679021825E+04 0.1899368128E+02 + 29 0.1662524798E+03 -0.1678552446E+04 0.1899943879E+02 + 29 0.1661893115E+03 -0.1679210916E+04 0.1899365499E+02 + 29 0.1662417759E+03 -0.1678210288E+04 0.1900262620E+02 + 29 0.1662583283E+03 -0.1678513149E+04 0.1900139188E+02 + 29 0.1661905841E+03 -0.1678368489E+04 0.1900037588E+02 + 29 0.1662529490E+03 -0.1678230152E+04 0.1900301789E+02 + 29 0.1662378970E+03 -0.1678651348E+04 0.1899748060E+02 + 29 0.1662864849E+03 -0.1678296597E+04 0.1900300440E+02 + 29 0.1662743689E+03 -0.1678425791E+04 0.1900106457E+02 + 29 0.1661311495E+03 -0.1678737502E+04 0.1900191081E+02 + 29 0.1661764935E+03 -0.1678749807E+04 0.1899656793E+02 + 29 0.1662430920E+03 -0.1678468742E+04 0.1899755701E+02 + 29 0.1662166257E+03 -0.1678397628E+04 0.1899924189E+02 + 29 0.1662493527E+03 -0.1678813048E+04 0.1899640227E+02 + 29 0.1661917125E+03 -0.1678981609E+04 0.1899806034E+02 + 29 0.1661787064E+03 -0.1678521931E+04 0.1900043326E+02 + 29 0.1661706593E+03 -0.1679195414E+04 0.1899196369E+02 + 29 0.1662934086E+03 -0.1678134144E+04 0.1900459238E+02 + 29 0.1662922284E+03 -0.1678185609E+04 0.1900129929E+02 + 29 0.1662551712E+03 -0.1678626455E+04 0.1899820047E+02 + 29 0.1662507254E+03 -0.1678031913E+04 0.1900597756E+02 + 29 0.1661469496E+03 -0.1678757059E+04 0.1899536847E+02 + 29 0.1662886080E+03 -0.1678234044E+04 0.1900206485E+02 + 29 0.1661489446E+03 -0.1678635133E+04 0.1899975436E+02 + 29 0.1661725769E+03 -0.1678579602E+04 0.1900107090E+02 + 29 0.1662856596E+03 -0.1678170860E+04 0.1900642896E+02 + 29 0.1662336690E+03 -0.1678506260E+04 0.1899765189E+02 + 29 0.1661983063E+03 -0.1678520040E+04 0.1899726608E+02 + 29 0.1663250180E+03 -0.1678509162E+04 0.1899824880E+02 + 29 0.1663520029E+03 -0.1678317805E+04 0.1900278920E+02 + 29 0.1662037651E+03 -0.1678428668E+04 0.1899754503E+02 + 29 0.1661883816E+03 -0.1678478898E+04 0.1900042677E+02 + 29 0.1662077778E+03 -0.1678552183E+04 0.1900313415E+02 + 29 0.1662255649E+03 -0.1678415425E+04 0.1899897753E+02 + 29 0.1661972233E+03 -0.1678484486E+04 0.1899785449E+02 + 29 0.1662812696E+03 -0.1678275277E+04 0.1900289712E+02 + 29 0.1661983397E+03 -0.1678636685E+04 0.1899783365E+02 + 29 0.1662577479E+03 -0.1678407682E+04 0.1900085336E+02 + 29 0.1662125753E+03 -0.1678441132E+04 0.1900118574E+02 + 29 0.1661481904E+03 -0.1678881862E+04 0.1899544589E+02 + 29 0.1663057663E+03 -0.1677960547E+04 0.1900306651E+02 + 29 0.1662498969E+03 -0.1678447850E+04 0.1899921222E+02 + 29 0.1663121207E+03 -0.1678381292E+04 0.1899922792E+02 + 29 0.1663098450E+03 -0.1678055334E+04 0.1900390346E+02 + 29 0.1662577120E+03 -0.1678275599E+04 0.1899997249E+02 + 29 0.1661401111E+03 -0.1678584685E+04 0.1899901820E+02 + 29 0.1661903114E+03 -0.1678471667E+04 0.1899977775E+02 + 29 0.1662637181E+03 -0.1678166882E+04 0.1900353702E+02 + 29 0.1662887379E+03 -0.1678192621E+04 0.1900183435E+02 + 29 0.1661454324E+03 -0.1678549830E+04 0.1899852255E+02 + 29 0.1662001874E+03 -0.1678815374E+04 0.1899797930E+02 + 29 0.1661685941E+03 -0.1678495698E+04 0.1900168051E+02 + 29 0.1662286224E+03 -0.1678418024E+04 0.1899954885E+02 + 29 0.1661715370E+03 -0.1678633094E+04 0.1899674789E+02 + 29 0.1662278715E+03 -0.1678277291E+04 0.1900442460E+02 + 29 0.1662443407E+03 -0.1678583170E+04 0.1899777265E+02 + 29 0.1662419206E+03 -0.1678432287E+04 0.1900048438E+02 + 29 0.1662456288E+03 -0.1678420028E+04 0.1899886234E+02 + 29 0.1662427293E+03 -0.1677996632E+04 0.1900533828E+02 + 29 0.1662181725E+03 -0.1678425260E+04 0.1899929260E+02 + 29 0.1661890139E+03 -0.1678720814E+04 0.1899762775E+02 + 29 0.1662734427E+03 -0.1678130053E+04 0.1900508588E+02 + 29 0.1662644119E+03 -0.1678546556E+04 0.1899836249E+02 + 29 0.1662255617E+03 -0.1678486195E+04 0.1899892743E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4500000000E+02, Etot,Ep,Ek (eV) = -0.3576654140E+06 -0.3576772652E+06 0.1185128740E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4500000000E+02 0.12734E+04 0.50000E+03 0.56284E+03 0.10000E+03 0.25328E+05 + TOTAL MOMENTUM + 0.27915E+01 -0.26349E+01 0.11772E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.6977814447E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.720860E+03 -0.260751E+01 0.368263E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.260752E+01 0.722037E+03 -0.339848E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.368294E+00 -0.339833E+00 0.722212E+03 + Pressure Internal(Hartree/bohr^3) + -0.4592520125E-02 0.1661221484E-04 -0.2346265845E-05 + 0.1661221484E-04 -0.4600020248E-02 0.2165089445E-05 + -0.2346265845E-05 0.2165089445E-05 -0.4601138123E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997046782309750 0.998062963982365 0.004024236738299 1 1 1 + 29 0.156714233398385 0.175706142322376 0.985140930534088 1 1 1 + 29 0.157131777641080 0.987592230017663 0.244997096658587 1 1 1 + 29 0.009112621225980 0.164994725481115 0.262634507874714 1 1 1 + 29 0.980918201421179 0.999976619304869 0.479671214062683 1 1 1 + 29 0.161976036295560 0.155814217267128 0.498635416956709 1 1 1 + 29 0.175913605485376 0.991749829346624 0.735020651470354 1 1 1 + 29 0.005108596713597 0.164047757994670 0.731576876897438 1 1 1 + 29 0.995236829031809 0.317474436999730 0.013461066003256 1 1 1 + 29 0.150073206234747 0.484364130074481 0.021644937424544 1 1 1 + 29 0.172677674701506 0.335305163084720 0.281851507834616 1 1 1 + 29 0.006794078691096 0.511879330562213 0.261996482132200 1 1 1 + 29 0.001473053773991 0.334151242959643 0.508751065564125 1 1 1 + 29 0.161412604031965 0.498135273911902 0.525664756759058 1 1 1 + 29 0.186601601268187 0.333608449386762 0.738009954077974 1 1 1 + 29 0.989577621294280 0.488187054198239 0.759296626897394 1 1 1 + 29 0.994552392230692 0.679803409592035 0.992988072562311 1 1 1 + 29 0.160939796521594 0.826160392601878 0.994337605429529 1 1 1 + 29 0.174706373492198 0.667057846355136 0.275186362084685 1 1 1 + 29 0.995570887416071 0.826369622633009 0.264597994490947 1 1 1 + 29 0.996775265405540 0.659644717529725 0.518608011628396 1 1 1 + 29 0.181971855766622 0.831640800696163 0.501157697995472 1 1 1 + 29 0.152807232257248 0.654807586044535 0.768843677622974 1 1 1 + 29 0.998409196581930 0.848184394486294 0.727808405492012 1 1 1 + 29 0.337470034142401 0.013667579475021 0.015573983010176 1 1 1 + 29 0.508600042453343 0.158100655856440 0.971351042436726 1 1 1 + 29 0.508368551401390 0.996015434147113 0.236810584431453 1 1 1 + 29 0.322992750605948 0.166798598034576 0.271272462263999 1 1 1 + 29 0.342879987632683 0.007505608304419 0.496700384298276 1 1 1 + 29 0.512575799969355 0.175643202496749 0.492580553289819 1 1 1 + 29 0.513856596317928 0.993497072008854 0.722698261249235 1 1 1 + 29 0.341763489168177 0.155458971513412 0.748771182751750 1 1 1 + 29 0.325902936209014 0.316224404711046 0.019990670007166 1 1 1 + 29 0.501665694631825 0.493179368238761 0.016109247781244 1 1 1 + 29 0.506438104703596 0.329343606051964 0.224263929974937 1 1 1 + 29 0.331495635756164 0.503337370308011 0.259727159210860 1 1 1 + 29 0.345219393509515 0.340317184024125 0.495415415054218 1 1 1 + 29 0.491971835920108 0.488938270361348 0.509878129995709 1 1 1 + 29 0.505196448929395 0.339167845513763 0.769403115240489 1 1 1 + 29 0.337341415047653 0.494291728553408 0.785378869430345 1 1 1 + 29 0.341341626729410 0.677529203422897 0.027595589430800 1 1 1 + 29 0.507239587990408 0.830420744671737 0.018376432765054 1 1 1 + 29 0.495124045941531 0.667894626805896 0.269769520333235 1 1 1 + 29 0.334722605618003 0.842187861698603 0.266721274642881 1 1 1 + 29 0.340530456847023 0.654509987432470 0.526130813563241 1 1 1 + 29 0.497389867370114 0.839043806026502 0.496540438013001 1 1 1 + 29 0.492085030262342 0.658433951747186 0.773171247158195 1 1 1 + 29 0.348858831388606 0.834717692865970 0.763829052309281 1 1 1 + 29 0.659826472522042 0.002821572769165 0.979777566278305 1 1 1 + 29 0.836187346934510 0.158369112511809 0.006247440605139 1 1 1 + 29 0.820652391038021 0.008404749610440 0.231373793146247 1 1 1 + 29 0.651806286907141 0.164820820646687 0.240934854906126 1 1 1 + 29 0.676410285911124 0.008459504104519 0.489249883907673 1 1 1 + 29 0.825981833101409 0.173170242331878 0.502760658933751 1 1 1 + 29 0.820487384161178 0.990001058397684 0.740392401329680 1 1 1 + 29 0.675791602481250 0.181280308232058 0.758493385614713 1 1 1 + 29 0.679262656462048 0.329558451000364 0.998122701539765 1 1 1 + 29 0.848478444891475 0.498818234360345 0.019413225303742 1 1 1 + 29 0.817230919998546 0.322748733652477 0.249650152820525 1 1 1 + 29 0.658626391565833 0.507967147302090 0.236231911790167 1 1 1 + 29 0.660317144868237 0.346031361455257 0.516769255219940 1 1 1 + 29 0.838058126541622 0.495673935327043 0.480431413435890 1 1 1 + 29 0.836374022949133 0.341965772266057 0.756979399139256 1 1 1 + 29 0.666158799865396 0.512191418553938 0.735757119211928 1 1 1 + 29 0.676731888959826 0.664617900316547 0.985969405902869 1 1 1 + 29 0.832353136004876 0.841249709564608 0.017697526876293 1 1 1 + 29 0.828475404782646 0.675575904888788 0.241230282615280 1 1 1 + 29 0.662493420551449 0.840332586673008 0.266757844880850 1 1 1 + 29 0.676570218535034 0.659050356180385 0.492748610386094 1 1 1 + 29 0.838120109650642 0.820224414643548 0.497408041524631 1 1 1 + 29 0.831827170898342 0.673901971681564 0.764928309678585 1 1 1 + 29 0.665740606014059 0.835483502975855 0.760047117158941 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002953217690252 -0.001937036017635 0.004024236738298 1 1 1 + 29 0.156714233398385 0.175706142322375 -0.014859069465911 1 1 1 + 29 0.157131777641080 -0.012407769982337 0.244997096658586 1 1 1 + 29 0.009112621225980 0.164994725481116 0.262634507874715 1 1 1 + 29 -0.019081798578821 -0.000023380695132 0.479671214062683 1 1 1 + 29 0.161976036295559 0.155814217267128 0.498635416956709 1 1 1 + 29 0.175913605485375 -0.008250170653376 0.735020651470356 1 1 1 + 29 0.005108596713597 0.164047757994671 0.731576876897438 1 1 1 + 29 -0.004763170968190 0.317474436999730 0.013461066003257 1 1 1 + 29 0.150073206234747 0.484364130074482 0.021644937424544 1 1 1 + 29 0.172677674701505 0.335305163084720 0.281851507834616 1 1 1 + 29 0.006794078691097 0.511879330562213 0.261996482132201 1 1 1 + 29 0.001473053773990 0.334151242959643 0.508751065564125 1 1 1 + 29 0.161412604031965 0.498135273911902 0.525664756759057 1 1 1 + 29 0.186601601268188 0.333608449386762 0.738009954077974 1 1 1 + 29 -0.010422378705720 0.488187054198238 0.759296626897395 1 1 1 + 29 -0.005447607769308 0.679803409592034 -0.007011927437688 1 1 1 + 29 0.160939796521595 0.826160392601877 -0.005662394570471 1 1 1 + 29 0.174706373492198 0.667057846355137 0.275186362084685 1 1 1 + 29 -0.004429112583929 0.826369622633009 0.264597994490947 1 1 1 + 29 -0.003224734594461 0.659644717529725 0.518608011628396 1 1 1 + 29 0.181971855766623 0.831640800696163 0.501157697995472 1 1 1 + 29 0.152807232257247 0.654807586044535 0.768843677622973 1 1 1 + 29 -0.001590803418070 0.848184394486293 0.727808405492011 1 1 1 + 29 0.337470034142401 0.013667579475021 0.015573983010176 1 1 1 + 29 0.508600042453343 0.158100655856441 -0.028648957563274 1 1 1 + 29 0.508368551401389 -0.003984565852887 0.236810584431454 1 1 1 + 29 0.322992750605948 0.166798598034576 0.271272462263999 1 1 1 + 29 0.342879987632682 0.007505608304420 0.496700384298277 1 1 1 + 29 0.512575799969356 0.175643202496749 0.492580553289819 1 1 1 + 29 0.513856596317929 -0.006502927991146 0.722698261249236 1 1 1 + 29 0.341763489168177 0.155458971513412 0.748771182751750 1 1 1 + 29 0.325902936209014 0.316224404711046 0.019990670007167 1 1 1 + 29 0.501665694631825 0.493179368238761 0.016109247781244 1 1 1 + 29 0.506438104703596 0.329343606051964 0.224263929974937 1 1 1 + 29 0.331495635756164 0.503337370308011 0.259727159210860 1 1 1 + 29 0.345219393509514 0.340317184024125 0.495415415054218 1 1 1 + 29 0.491971835920108 0.488938270361348 0.509878129995709 1 1 1 + 29 0.505196448929395 0.339167845513764 0.769403115240489 1 1 1 + 29 0.337341415047654 0.494291728553407 0.785378869430346 1 1 1 + 29 0.341341626729409 0.677529203422898 0.027595589430801 1 1 1 + 29 0.507239587990408 0.830420744671736 0.018376432765054 1 1 1 + 29 0.495124045941531 0.667894626805895 0.269769520333235 1 1 1 + 29 0.334722605618004 0.842187861698604 0.266721274642881 1 1 1 + 29 0.340530456847023 0.654509987432470 0.526130813563241 1 1 1 + 29 0.497389867370115 0.839043806026501 0.496540438013001 1 1 1 + 29 0.492085030262341 0.658433951747186 0.773171247158194 1 1 1 + 29 0.348858831388606 0.834717692865970 0.763829052309281 1 1 1 + 29 0.659826472522041 0.002821572769164 -0.020222433721695 1 1 1 + 29 0.836187346934509 0.158369112511809 0.006247440605139 1 1 1 + 29 0.820652391038021 0.008404749610440 0.231373793146247 1 1 1 + 29 0.651806286907141 0.164820820646687 0.240934854906126 1 1 1 + 29 0.676410285911124 0.008459504104519 0.489249883907674 1 1 1 + 29 0.825981833101410 0.173170242331878 0.502760658933752 1 1 1 + 29 0.820487384161179 -0.009998941602315 0.740392401329679 1 1 1 + 29 0.675791602481249 0.181280308232057 0.758493385614713 1 1 1 + 29 0.679262656462048 0.329558451000365 -0.001877298460235 1 1 1 + 29 0.848478444891475 0.498818234360345 0.019413225303741 1 1 1 + 29 0.817230919998546 0.322748733652477 0.249650152820524 1 1 1 + 29 0.658626391565833 0.507967147302090 0.236231911790166 1 1 1 + 29 0.660317144868237 0.346031361455257 0.516769255219939 1 1 1 + 29 0.838058126541621 0.495673935327042 0.480431413435889 1 1 1 + 29 0.836374022949133 0.341965772266057 0.756979399139257 1 1 1 + 29 0.666158799865397 0.512191418553939 0.735757119211929 1 1 1 + 29 0.676731888959826 0.664617900316547 -0.014030594097131 1 1 1 + 29 0.832353136004876 0.841249709564608 0.017697526876293 1 1 1 + 29 0.828475404782646 0.675575904888788 0.241230282615281 1 1 1 + 29 0.662493420551448 0.840332586673008 0.266757844880850 1 1 1 + 29 0.676570218535033 0.659050356180384 0.492748610386094 1 1 1 + 29 0.838120109650642 0.820224414643549 0.497408041524631 1 1 1 + 29 0.831827170898343 0.673901971681564 0.764928309678584 1 1 1 + 29 0.665740606014060 0.835483502975855 0.760047117158940 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.348204119482000 -0.047570268378843 0.459939988964593 + 29 -0.554724760798194 1.126854301057600 -0.392747859756098 + 29 -0.550648031561769 -0.534111849394242 -0.184341109533435 + 29 0.761748444039750 -0.224448490006658 0.533801752784570 + 29 -0.449918545649456 -0.096974216765199 -0.521873303930652 + 29 -0.412757079500725 -0.137528481547692 -0.479140020511743 + 29 0.269072933337750 -0.375081056423587 -0.838763588265620 + 29 0.651144554944688 0.274008175267865 -0.690436347061867 + 29 0.150754724575931 -0.763138989557924 0.170252905101669 + 29 -0.867200554159790 -0.492628265608496 0.755690242599532 + 29 0.634928767007899 -0.004512022419776 0.655279186181592 + 29 0.228404808122938 0.463475676079764 -0.000933879588395 + 29 0.208578108440424 0.175786893143547 0.415443748078836 + 29 -0.611518345091139 -0.378646645125475 0.549901115504633 + 29 0.846722362347964 0.593594113597605 -0.489633623866922 + 29 -0.752551948842032 -0.728428289297543 -0.093853438220887 + 29 -0.030406805872251 0.624199135962584 -0.550000327665835 + 29 -0.482302445997184 -0.561954049032057 -0.177191385128664 + 29 0.298035888487871 -0.090127061809474 0.532064380608780 + 29 -0.658136392168244 0.008271538032792 0.447614459870720 + 29 -0.217780223590117 -0.359437549632157 0.207716661553796 + 29 0.618409958919434 0.143854967205621 -0.666738626384035 + 29 -0.973287487070489 -0.285593908839319 0.200129870158939 + 29 -0.383727556181662 0.689118467869175 -0.834967618862279 + 29 0.544112688595269 0.741495970364278 0.347655412864331 + 29 0.604273690669904 -0.589693468943264 -0.869537379354486 + 29 0.660771271839532 -0.746284516739186 -0.760797992434831 + 29 -0.691172652955070 0.185352646246236 0.605951952895113 + 29 0.202942697938713 0.362790875021729 -0.013978353671469 + 29 0.674530515765726 0.236769949406782 -0.593441019823654 + 29 0.491517644513033 -0.863665719034796 -0.705150098115706 + 29 0.294908285043871 -0.710372479423340 0.270749069553305 + 29 -0.397557942302515 -0.674423844331512 0.559236323709384 + 29 0.230501221398111 -0.785724349696514 0.474888569055468 + 29 0.425218205587713 0.083272245261431 -1.028459021421995 + 29 0.004450238209334 0.308846914673439 0.451677672218527 + 29 0.301423370373984 0.854587833852908 -0.537012750633376 + 29 -0.772646215182673 -1.067172445244185 0.283099876029067 + 29 0.441706798795212 0.359957844810983 0.288224843349346 + 29 0.590665101635742 -0.324381459264626 0.194406547006074 + 29 0.800416411288340 0.620842456255254 0.587127815363332 + 29 0.171852820176445 0.046066403703146 0.577855270533819 + 29 -0.455375922399469 0.084827378367232 0.123834194483024 + 29 -0.083250853572809 0.328619357776812 0.886806916562853 + 29 0.656817134269734 -0.581480465825478 0.056745815331374 + 29 -0.455134894677286 0.764314066407361 -0.325566111515263 + 29 -0.769715561626660 -0.425128254061141 0.359783388686485 + 29 0.723254883820816 -0.064930227830650 0.054125828810130 + 29 -0.589231792454336 0.242889846209164 -0.657280361216343 + 29 0.000617217633689 -0.372665282071014 0.778177589010614 + 29 -0.551189214182430 0.255532164928549 -0.899471842243835 + 29 -1.030214476622635 -0.073668918000985 0.210822985716254 + 29 0.521651648968262 0.404930079513345 -0.309413434068833 + 29 -0.339092029899291 -0.135211044358992 0.103225358588684 + 29 -0.903490951273813 -0.858278998846547 -0.315233115592963 + 29 0.110985004214267 0.880675846136225 0.830409173702836 + 29 0.530239380196605 -0.806362308138254 -0.005444356345466 + 29 0.724524446154069 0.004475244181353 0.148177143947515 + 29 -0.801550532876212 -0.461423348230534 -0.408869732140166 + 29 -0.793179359182499 0.539211503275973 -0.676862461466251 + 29 -0.605447349604321 0.421903082981500 0.857371867726374 + 29 0.466944266820702 -0.062500320711556 -0.435912853588052 + 29 0.316362196089845 0.596565799742313 0.276853647351972 + 29 -0.326838534223786 0.627708506625149 -0.861682262816276 + 29 0.797503430634051 -0.054840941706610 -0.878872295149231 + 29 0.316437791762736 0.093257495196239 0.835989435448701 + 29 -0.209227451036404 0.842151137537329 -0.226539471631871 + 29 -0.561503341852204 0.740906563169327 0.444747173889756 + 29 0.736660906022496 -0.542244902749924 -0.285099444592439 + 29 0.910859837271815 -0.705842219675862 -0.224189267554820 + 29 -0.486745633625935 0.310779297931892 0.659806783833042 + 29 0.175936894513678 0.967645703825013 0.816077943178874 + Velocity (bohr/fs) + 29 0.000315237130452 -0.000569596012787 -0.004534949593343 + 29 -0.010484692488114 0.000455526002867 -0.006963471417985 + 29 -0.002251232965947 -0.011771581031980 -0.005986085836356 + 29 0.003574053934297 0.005959037989441 0.002753338214469 + 29 -0.018685497212428 -0.003589598202334 -0.006340956459095 + 29 0.001264575250924 -0.009377331226876 0.004000381201108 + 29 0.004575471323837 -0.006888941969527 -0.003800350571494 + 29 0.000641690074808 -0.007357241921675 -0.006845736917231 + 29 -0.003174117205112 -0.014932704916315 0.011563440032990 + 29 -0.011559008274469 -0.012135262560747 0.009704325734780 + 29 -0.003971042232525 0.002143902735261 0.019576097121923 + 29 0.003651610267946 0.007882786489877 0.008521859851865 + 29 -0.000154698759301 -0.001742065069834 -0.002548205718444 + 29 -0.001513404908464 0.003419891929276 0.017114582724079 + 29 0.017803979988718 -0.002444804254022 -0.005046466983105 + 29 -0.003835284516315 -0.004347518507736 0.009506504402249 + 29 -0.006367484472736 0.007971705857555 -0.000246306346571 + 29 -0.001263053155529 -0.001588508291023 -0.001175501139425 + 29 0.006689579989457 0.002535854987078 0.014110462139140 + 29 0.001219200602949 -0.008457758103205 0.007928322237193 + 29 0.000527774442926 -0.006277925812140 0.012436985711611 + 29 0.010055277366626 -0.005374832720162 0.005818503303996 + 29 -0.006859327630829 -0.013088390599968 0.009553906055836 + 29 0.001474492279370 0.015156219214512 -0.011414222123671 + 29 0.000030630789923 0.007471813827677 0.010514418064272 + 29 0.001950799700382 -0.003017090713201 -0.014431584941587 + 29 0.002397959210707 0.006947941897094 -0.003089141391626 + 29 -0.004027553473840 -0.005983311554108 0.013364450762850 + 29 0.010450775980456 0.011472717081088 -0.004815303755181 + 29 0.005946585631446 0.006542913209915 -0.001387045772420 + 29 0.010618057615304 -0.001470606681297 -0.016134630054233 + 29 0.009343963235840 -0.005169897191676 -0.005985447958372 + 29 -0.001232937417019 -0.011455774148177 0.007994006164377 + 29 0.000168722532530 -0.003873899256213 0.008322205077688 + 29 0.002831579374534 -0.004700700626905 -0.012669740987946 + 29 -0.000841639902742 0.002537106819350 0.001889758577058 + 29 0.011920280420549 -0.001181049110920 0.002736304706459 + 29 -0.002658318131921 -0.002183227389192 -0.000034437716492 + 29 -0.000436686307727 -0.000045901817167 0.018012921765035 + 29 -0.003755802450044 -0.005181813533580 0.027861288178066 + 29 0.000560387983471 0.007104737770461 0.015977431706389 + 29 0.004957605886094 -0.004898606708106 0.005365243996102 + 29 0.001346892758145 -0.001154382661889 0.014937814113547 + 29 -0.001828494903412 0.007854653769307 0.003495432795697 + 29 0.001959652388848 -0.008944607757195 0.019719389396672 + 29 0.003858162600926 -0.000843915324574 0.003477615829043 + 29 -0.000621413473420 -0.002773306366002 0.013497935821412 + 29 0.012066794119285 -0.000011980679444 0.011437856261079 + 29 -0.000162117776141 0.001487701629481 -0.008398190781609 + 29 0.005279890713871 -0.009354136844237 -0.002765517208672 + 29 -0.013960684856060 0.006432761770585 -0.006502668493189 + 29 -0.009335420665864 -0.003550018460219 -0.005804828898614 + 29 0.008246370600921 0.006180120461190 -0.005986382905136 + 29 -0.008549121772502 0.010591697604011 0.001789943263707 + 29 -0.005275749789388 -0.002866198835223 -0.004578216686885 + 29 0.012928649355537 0.010640257223333 -0.002471046772978 + 29 0.009671934232913 0.004431137025360 -0.004869075208225 + 29 0.010356893532731 0.001326815956361 0.013744330868741 + 29 -0.010401022148279 -0.007165271254177 0.007845715798912 + 29 -0.003106294879603 0.005591475220628 -0.004798151838725 + 29 0.002161310645842 0.010639937556573 0.003528884428998 + 29 0.000792574538616 -0.005390507773287 -0.014603357999882 + 29 -0.004149505651988 0.001925810592896 0.003610460075601 + 29 0.004193809707486 0.009974493937987 -0.001621234459547 + 29 0.004260148341609 -0.001771533682738 -0.003771420108213 + 29 -0.004495026423420 0.009745518236221 0.007496461365664 + 29 -0.004481429895878 0.002316640793638 -0.006561314203517 + 29 0.004215013460659 0.000213620562532 0.009621514193328 + 29 0.002446908857511 -0.002762202568877 -0.003706906208558 + 29 -0.004179629201171 -0.006880719796162 -0.001328490877459 + 29 0.001769059163373 0.004152420406122 0.006834298360599 + 29 -0.003719225362862 -0.007408151195245 -0.000763220941420 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459084E+06 + 29 0.1661505789E+03 -0.1678819872E+04 0.1899700610E+02 + 29 0.1662520328E+03 -0.1678724499E+04 0.1899981340E+02 + 29 0.1661821915E+03 -0.1678607775E+04 0.1899961597E+02 + 29 0.1662154720E+03 -0.1678378309E+04 0.1900165068E+02 + 29 0.1662400460E+03 -0.1678414832E+04 0.1900068639E+02 + 29 0.1662919708E+03 -0.1678146429E+04 0.1900433927E+02 + 29 0.1661726951E+03 -0.1678717660E+04 0.1900238145E+02 + 29 0.1661938635E+03 -0.1679021408E+04 0.1899327699E+02 + 29 0.1662610311E+03 -0.1678554301E+04 0.1899948250E+02 + 29 0.1661932122E+03 -0.1679252568E+04 0.1899351283E+02 + 29 0.1662409782E+03 -0.1678235505E+04 0.1900267109E+02 + 29 0.1662664123E+03 -0.1678534598E+04 0.1900170765E+02 + 29 0.1661895686E+03 -0.1678363984E+04 0.1900024672E+02 + 29 0.1662585351E+03 -0.1678203522E+04 0.1900303381E+02 + 29 0.1662452724E+03 -0.1678726907E+04 0.1899765756E+02 + 29 0.1662864867E+03 -0.1678284601E+04 0.1900286264E+02 + 29 0.1662787404E+03 -0.1678420617E+04 0.1900105197E+02 + 29 0.1661319381E+03 -0.1678754109E+04 0.1900205957E+02 + 29 0.1661805550E+03 -0.1678774975E+04 0.1899661651E+02 + 29 0.1662440286E+03 -0.1678460323E+04 0.1899718499E+02 + 29 0.1662181054E+03 -0.1678390923E+04 0.1899917164E+02 + 29 0.1662544701E+03 -0.1678827851E+04 0.1899632523E+02 + 29 0.1661976486E+03 -0.1678973740E+04 0.1899809921E+02 + 29 0.1661825035E+03 -0.1678505056E+04 0.1900018173E+02 + 29 0.1661735728E+03 -0.1679232083E+04 0.1899184874E+02 + 29 0.1662984839E+03 -0.1678104103E+04 0.1900468776E+02 + 29 0.1662917035E+03 -0.1678170397E+04 0.1900103054E+02 + 29 0.1662643901E+03 -0.1678646893E+04 0.1899845968E+02 + 29 0.1662590576E+03 -0.1678023753E+04 0.1900625222E+02 + 29 0.1661488181E+03 -0.1678774815E+04 0.1899530134E+02 + 29 0.1662947298E+03 -0.1678220803E+04 0.1900204908E+02 + 29 0.1661506186E+03 -0.1678633890E+04 0.1899988414E+02 + 29 0.1661706842E+03 -0.1678580533E+04 0.1900093401E+02 + 29 0.1662987472E+03 -0.1678212221E+04 0.1900714914E+02 + 29 0.1662390896E+03 -0.1678484400E+04 0.1899729042E+02 + 29 0.1661974142E+03 -0.1678539275E+04 0.1899710374E+02 + 29 0.1663317960E+03 -0.1678555145E+04 0.1899846578E+02 + 29 0.1663548727E+03 -0.1678334370E+04 0.1900280628E+02 + 29 0.1662037910E+03 -0.1678439290E+04 0.1899718214E+02 + 29 0.1661909867E+03 -0.1678480754E+04 0.1900022866E+02 + 29 0.1662102838E+03 -0.1678529104E+04 0.1900310104E+02 + 29 0.1662252094E+03 -0.1678436231E+04 0.1899887395E+02 + 29 0.1661983892E+03 -0.1678493837E+04 0.1899783895E+02 + 29 0.1662838370E+03 -0.1678236632E+04 0.1900272503E+02 + 29 0.1661999911E+03 -0.1678652519E+04 0.1899772063E+02 + 29 0.1662602468E+03 -0.1678414105E+04 0.1900083093E+02 + 29 0.1662146832E+03 -0.1678405238E+04 0.1900104520E+02 + 29 0.1661501014E+03 -0.1678940015E+04 0.1899542972E+02 + 29 0.1663058463E+03 -0.1677929005E+04 0.1900299686E+02 + 29 0.1662559872E+03 -0.1678467361E+04 0.1899934970E+02 + 29 0.1663235264E+03 -0.1678363392E+04 0.1899934293E+02 + 29 0.1663176870E+03 -0.1678039115E+04 0.1900409040E+02 + 29 0.1662664853E+03 -0.1678269896E+04 0.1900000474E+02 + 29 0.1661459875E+03 -0.1678565058E+04 0.1899910530E+02 + 29 0.1661924887E+03 -0.1678468025E+04 0.1899975644E+02 + 29 0.1662693753E+03 -0.1678146571E+04 0.1900364380E+02 + 29 0.1662914242E+03 -0.1678185384E+04 0.1900172630E+02 + 29 0.1661471118E+03 -0.1678581542E+04 0.1899862179E+02 + 29 0.1662034019E+03 -0.1678812511E+04 0.1899788953E+02 + 29 0.1661724111E+03 -0.1678489199E+04 0.1900173062E+02 + 29 0.1662303268E+03 -0.1678451853E+04 0.1899973472E+02 + 29 0.1661750781E+03 -0.1678668333E+04 0.1899673225E+02 + 29 0.1662309602E+03 -0.1678255543E+04 0.1900452899E+02 + 29 0.1662471110E+03 -0.1678624092E+04 0.1899785536E+02 + 29 0.1662495920E+03 -0.1678435281E+04 0.1900070889E+02 + 29 0.1662474911E+03 -0.1678403534E+04 0.1899857250E+02 + 29 0.1662473181E+03 -0.1677963627E+04 0.1900549041E+02 + 29 0.1662190757E+03 -0.1678396404E+04 0.1899913233E+02 + 29 0.1661934623E+03 -0.1678714302E+04 0.1899776609E+02 + 29 0.1662749957E+03 -0.1678072544E+04 0.1900496595E+02 + 29 0.1662694605E+03 -0.1678552469E+04 0.1899837331E+02 + 29 0.1662266941E+03 -0.1678511796E+04 0.1899896793E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4600000000E+02, Etot,Ep,Ek (eV) = -0.3576669459E+06 -0.3576770284E+06 0.1008247092E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4600000000E+02 0.10834E+04 0.50000E+03 0.57416E+03 0.10000E+03 0.26411E+05 + TOTAL MOMENTUM + 0.26036E+01 -0.24575E+01 0.10977E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8417183263E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.720300E+03 -0.270535E+01 0.397480E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.270534E+01 0.721573E+03 -0.355180E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.397458E+00 -0.355172E+00 0.721563E+03 + Pressure Internal(Hartree/bohr^3) + -0.4588953175E-02 0.1723547047E-04 -0.2532232620E-05 + 0.1723547047E-04 -0.4597064349E-02 0.2262789906E-05 + -0.2532232620E-05 0.2262789906E-05 -0.4596998707E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997064035143815 0.998036519275508 0.003699628487153 1 1 1 + 29 0.156225216656054 0.175719682319988 0.984654010399535 1 1 1 + 29 0.157029793502840 0.987042571635962 0.244576913400610 1 1 1 + 29 0.009275316967573 0.165276432794349 0.262823067183571 1 1 1 + 29 0.980042926311494 0.999808547277277 0.479229544790041 1 1 1 + 29 0.162038369330425 0.155374342978412 0.498922530776577 1 1 1 + 29 0.176126821495403 0.991428596150554 0.734761457586031 1 1 1 + 29 0.005134212751952 0.163699973738130 0.731101379378575 1 1 1 + 29 0.995086557911155 0.316777772293637 0.014274690327945 1 1 1 + 29 0.149535868729419 0.483797084858710 0.022321327536834 1 1 1 + 29 0.172486556060862 0.335405981087155 0.283225069516625 1 1 1 + 29 0.006964147496335 0.512246667418462 0.262597420433570 1 1 1 + 29 0.001464323695611 0.334068118752999 0.508567021206443 1 1 1 + 29 0.161345731113335 0.498298691627901 0.526865846586312 1 1 1 + 29 0.187432662671196 0.333489369188032 0.737659229240331 1 1 1 + 29 0.989402580641122 0.487987764462246 0.759967972517329 1 1 1 + 29 0.994253264508278 0.680173803455539 0.992976469216440 1 1 1 + 29 0.160883789846829 0.826089642654577 0.994256571005812 1 1 1 + 29 0.175018772935174 0.667177688616472 0.276175799945640 1 1 1 + 29 0.995632802100865 0.825971959293315 0.265152377040358 1 1 1 + 29 0.996801598356672 0.659352099341325 0.519482842303853 1 1 1 + 29 0.182440240341416 0.831387120508952 0.501574985185289 1 1 1 + 29 0.152491571606348 0.654194286780466 0.769515284226976 1 1 1 + 29 0.998481195110871 0.848892084032888 0.727012271119336 1 1 1 + 29 0.337467671780689 0.014013653352931 0.016311774801811 1 1 1 + 29 0.508687528255115 0.157962941027602 0.970342497706029 1 1 1 + 29 0.508476663693073 0.996347277238533 0.236600725008429 1 1 1 + 29 0.322808242317845 0.166516022810308 0.272208519789902 1 1 1 + 29 0.343369868238481 0.008042414083880 0.496360974273499 1 1 1 + 29 0.512850639692771 0.175949135159907 0.492488964777736 1 1 1 + 29 0.514352324355139 0.993433973109179 0.721567901237851 1 1 1 + 29 0.342200695009866 0.155220894963530 0.748346274120590 1 1 1 + 29 0.325847753090817 0.315690573167745 0.020548514287862 1 1 1 + 29 0.501672015628496 0.493002744091316 0.016691119528117 1 1 1 + 29 0.506568247882492 0.329122040679691 0.223381289499181 1 1 1 + 29 0.331456038535668 0.503454483331139 0.259855683074725 1 1 1 + 29 0.345777668421442 0.340255690038466 0.495613997735785 1 1 1 + 29 0.491852265758988 0.488843092763373 0.509872734067237 1 1 1 + 29 0.505172833268401 0.339163172197576 0.770670295400881 1 1 1 + 29 0.337160724311126 0.494050394446371 0.787341501625697 1 1 1 + 29 0.341362377562322 0.677858863924877 0.028716101559389 1 1 1 + 29 0.507471447820335 0.830190135586298 0.018748711763142 1 1 1 + 29 0.495190546610636 0.667839765627214 0.270821579004536 1 1 1 + 29 0.334637228473404 0.842554818410041 0.266958463307433 1 1 1 + 29 0.340617991639130 0.654093558198447 0.527520753617315 1 1 1 + 29 0.497574423029262 0.838998791798527 0.496789078650925 1 1 1 + 29 0.492061196033512 0.658306547397429 0.774119297925053 1 1 1 + 29 0.349421046199590 0.834717583387076 0.764635038222516 1 1 1 + 29 0.659822968880961 0.002889813386616 0.979192248184521 1 1 1 + 29 0.836435554234468 0.157931971778305 0.006044270029100 1 1 1 + 29 0.819999940586634 0.008705372858941 0.230924678637713 1 1 1 + 29 0.651374621083942 0.164654446431594 0.240523310988884 1 1 1 + 29 0.676794308586386 0.008747206481818 0.488830990736764 1 1 1 + 29 0.825582302114048 0.173669110835843 0.502885796761418 1 1 1 + 29 0.820245680941250 0.989872314023416 0.740072867583315 1 1 1 + 29 0.676398612382139 0.181774360395725 0.758310432449167 1 1 1 + 29 0.679713635938028 0.329772397043836 0.997779410305415 1 1 1 + 29 0.848960267124558 0.498880577697597 0.020380868996419 1 1 1 + 29 0.816747561515647 0.322415113382378 0.250207688137105 1 1 1 + 29 0.658485905171180 0.508226238648187 0.235900659746879 1 1 1 + 29 0.660422980652446 0.346528604561491 0.517009111308519 1 1 1 + 29 0.838092122989743 0.495420960284416 0.479406210588957 1 1 1 + 29 0.836176740798819 0.342052137175043 0.757231092743885 1 1 1 + 29 0.666358237992674 0.512655940459711 0.735651828384554 1 1 1 + 29 0.676926588651869 0.664535002428985 0.985712672510791 1 1 1 + 29 0.832139610136286 0.841707201972179 0.018217385240988 1 1 1 + 29 0.828266191521639 0.675678926832136 0.240769978815742 1 1 1 + 29 0.662695495354603 0.840337451573407 0.267431654816969 1 1 1 + 29 0.676680101658514 0.658924292256498 0.492490202208383 1 1 1 + 29 0.837917256934349 0.819905879384788 0.497316711499811 1 1 1 + 29 0.831913737142119 0.674095008301299 0.765403321660507 1 1 1 + 29 0.665564532974389 0.835128478197024 0.759984743471805 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002935964856186 -0.001963480724493 0.003699628487153 1 1 1 + 29 0.156225216656054 0.175719682319988 -0.015345989600464 1 1 1 + 29 0.157029793502841 -0.012957428364038 0.244576913400610 1 1 1 + 29 0.009275316967573 0.165276432794350 0.262823067183572 1 1 1 + 29 -0.019957073688506 -0.000191452722724 0.479229544790041 1 1 1 + 29 0.162038369330425 0.155374342978413 0.498922530776577 1 1 1 + 29 0.176126821495402 -0.008571403849446 0.734761457586033 1 1 1 + 29 0.005134212751952 0.163699973738130 0.731101379378575 1 1 1 + 29 -0.004913442088844 0.316777772293638 0.014274690327945 1 1 1 + 29 0.149535868729418 0.483797084858711 0.022321327536834 1 1 1 + 29 0.172486556060861 0.335405981087155 0.283225069516625 1 1 1 + 29 0.006964147496336 0.512246667418463 0.262597420433570 1 1 1 + 29 0.001464323695610 0.334068118752999 0.508567021206442 1 1 1 + 29 0.161345731113335 0.498298691627901 0.526865846586312 1 1 1 + 29 0.187432662671197 0.333489369188032 0.737659229240331 1 1 1 + 29 -0.010597419358877 0.487987764462245 0.759967972517330 1 1 1 + 29 -0.005746735491722 0.680173803455539 -0.007023530783560 1 1 1 + 29 0.160883789846829 0.826089642654577 -0.005743428994187 1 1 1 + 29 0.175018772935174 0.667177688616473 0.276175799945640 1 1 1 + 29 -0.004367197899134 0.825971959293315 0.265152377040357 1 1 1 + 29 -0.003198401643328 0.659352099341324 0.519482842303852 1 1 1 + 29 0.182440240341417 0.831387120508952 0.501574985185289 1 1 1 + 29 0.152491571606348 0.654194286780466 0.769515284226976 1 1 1 + 29 -0.001518804889128 0.848892084032888 0.727012271119336 1 1 1 + 29 0.337467671780689 0.014013653352932 0.016311774801811 1 1 1 + 29 0.508687528255115 0.157962941027603 -0.029657502293970 1 1 1 + 29 0.508476663693073 -0.003652722761468 0.236600725008429 1 1 1 + 29 0.322808242317845 0.166516022810308 0.272208519789902 1 1 1 + 29 0.343369868238480 0.008042414083880 0.496360974273499 1 1 1 + 29 0.512850639692772 0.175949135159907 0.492488964777736 1 1 1 + 29 0.514352324355139 -0.006566026890821 0.721567901237852 1 1 1 + 29 0.342200695009866 0.155220894963530 0.748346274120591 1 1 1 + 29 0.325847753090817 0.315690573167745 0.020548514287862 1 1 1 + 29 0.501672015628495 0.493002744091316 0.016691119528117 1 1 1 + 29 0.506568247882492 0.329122040679691 0.223381289499182 1 1 1 + 29 0.331456038535668 0.503454483331139 0.259855683074725 1 1 1 + 29 0.345777668421441 0.340255690038465 0.495613997735785 1 1 1 + 29 0.491852265758988 0.488843092763373 0.509872734067237 1 1 1 + 29 0.505172833268401 0.339163172197576 0.770670295400880 1 1 1 + 29 0.337160724311126 0.494050394446370 0.787341501625697 1 1 1 + 29 0.341362377562322 0.677858863924877 0.028716101559390 1 1 1 + 29 0.507471447820335 0.830190135586298 0.018748711763142 1 1 1 + 29 0.495190546610636 0.667839765627214 0.270821579004536 1 1 1 + 29 0.334637228473405 0.842554818410042 0.266958463307432 1 1 1 + 29 0.340617991639130 0.654093558198447 0.527520753617314 1 1 1 + 29 0.497574423029263 0.838998791798527 0.496789078650925 1 1 1 + 29 0.492061196033511 0.658306547397429 0.774119297925052 1 1 1 + 29 0.349421046199590 0.834717583387076 0.764635038222516 1 1 1 + 29 0.659822968880961 0.002889813386615 -0.020807751815479 1 1 1 + 29 0.836435554234467 0.157931971778304 0.006044270029100 1 1 1 + 29 0.819999940586634 0.008705372858941 0.230924678637713 1 1 1 + 29 0.651374621083942 0.164654446431593 0.240523310988884 1 1 1 + 29 0.676794308586385 0.008747206481818 0.488830990736765 1 1 1 + 29 0.825582302114048 0.173669110835843 0.502885796761418 1 1 1 + 29 0.820245680941251 -0.010127685976583 0.740072867583314 1 1 1 + 29 0.676398612382139 0.181774360395725 0.758310432449167 1 1 1 + 29 0.679713635938029 0.329772397043837 -0.002220589694585 1 1 1 + 29 0.848960267124558 0.498880577697598 0.020380868996419 1 1 1 + 29 0.816747561515647 0.322415113382379 0.250207688137104 1 1 1 + 29 0.658485905171180 0.508226238648187 0.235900659746878 1 1 1 + 29 0.660422980652446 0.346528604561490 0.517009111308518 1 1 1 + 29 0.838092122989742 0.495420960284415 0.479406210588957 1 1 1 + 29 0.836176740798819 0.342052137175043 0.757231092743886 1 1 1 + 29 0.666358237992675 0.512655940459711 0.735651828384554 1 1 1 + 29 0.676926588651868 0.664535002428985 -0.014287327489209 1 1 1 + 29 0.832139610136286 0.841707201972178 0.018217385240988 1 1 1 + 29 0.828266191521640 0.675678926832136 0.240769978815743 1 1 1 + 29 0.662695495354602 0.840337451573407 0.267431654816969 1 1 1 + 29 0.676680101658514 0.658924292256498 0.492490202208384 1 1 1 + 29 0.837917256934349 0.819905879384789 0.497316711499811 1 1 1 + 29 0.831913737142119 0.674095008301299 0.765403321660506 1 1 1 + 29 0.665564532974390 0.835128478197024 0.759984743471804 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.346419569911368 -0.039540847792638 0.435937006786813 + 29 -0.595474063718906 1.136791391397224 -0.388357816586183 + 29 -0.523966781803244 -0.566755871147746 -0.219762571566680 + 29 0.762164198325595 -0.170925839959987 0.514821254935165 + 29 -0.470140648625737 -0.137580801202147 -0.484290483097618 + 29 -0.392455177089953 -0.126437801968405 -0.471277808860732 + 29 0.244522416317409 -0.389515001264565 -0.845644834528475 + 29 0.668899101921766 0.264817785856092 -0.690343451581872 + 29 0.186225302623521 -0.812946521506998 0.200971809473334 + 29 -0.881185971493318 -0.491240330810659 0.763170933943687 + 29 0.589999391626220 -0.012494067592325 0.678964894859164 + 29 0.213009275612423 0.456475652949532 -0.005217426046029 + 29 0.214980296690418 0.162325107708636 0.367481133212581 + 29 -0.619907426824458 -0.358571393525860 0.573661669640901 + 29 0.881887969469031 0.618844014647303 -0.494587452709375 + 29 -0.742852387441829 -0.712309626681264 -0.076408975370321 + 29 -0.046012531514585 0.620509573369476 -0.557843284998902 + 29 -0.481576645878082 -0.552154945044124 -0.165105178838163 + 29 0.304801284369896 -0.078158356546272 0.540423492445426 + 29 -0.659791000578658 0.005466065384127 0.457567847856597 + 29 -0.204675532294098 -0.390413670362775 0.207130092394440 + 29 0.609492219536702 0.122583592360165 -0.673327415166502 + 29 -0.992076857141144 -0.317065246706814 0.177963122928113 + 29 -0.381276916182029 0.740462922203445 -0.862527020994666 + 29 0.549607556694716 0.736315465256538 0.377586388124690 + 29 0.591422237874777 -0.570080112839960 -0.902986449425885 + 29 0.659601798998474 -0.699271872503151 -0.767749158929576 + 29 -0.691306093449609 0.141493716081515 0.650530141917794 + 29 0.221123613201078 0.434387059716687 -0.040556290691227 + 29 0.658446344132222 0.233651720432923 -0.602832488420188 + 29 0.493956623696992 -0.881128099761513 -0.738153853858104 + 29 0.321338213056473 -0.707777180303180 0.247784402141510 + 29 -0.367281513391547 -0.663179671842666 0.552520203743650 + 29 0.229706280298061 -0.819979982936550 0.484164957605718 + 29 0.424242233239134 0.091586820425649 -1.053297636066622 + 29 0.011681845998848 0.326493484634627 0.438425704332586 + 29 0.324093309450697 0.856506437813152 -0.514161890480968 + 29 -0.792751930838082 -1.072299685748979 0.245587254898720 + 29 0.427876495057068 0.334758496132045 0.357639048531102 + 29 0.571575056632984 -0.357059840792986 0.243599775563424 + 29 0.802062818962355 0.630007367855725 0.603485409583279 + 29 0.157923203201516 0.031452635074162 0.546350385758437 + 29 -0.433795099760080 0.068845305785966 0.143803087612944 + 29 -0.118748678575174 0.334091526371575 0.883946994214804 + 29 0.661449943966490 -0.590747361607351 0.075866595300168 + 29 -0.429126591894324 0.768452872343449 -0.298850862967075 + 29 -0.767821516061680 -0.405330464963050 0.365956672424595 + 29 0.741177776598640 -0.077523789528802 0.063081823650195 + 29 -0.570146650911868 0.246400120582465 -0.646711609366378 + 29 0.029095712523797 -0.415869438216322 0.778540609476001 + 29 -0.597318641472661 0.260155709404372 -0.913205160141725 + 29 -1.055695184589373 -0.097841085910444 0.231220171940595 + 29 0.537762465612772 0.409458612998877 -0.318916535665522 + 29 -0.375153622561338 -0.112223784615349 0.106821219320685 + 29 -0.898956416757750 -0.854297608736491 -0.322275536418592 + 29 0.159456741946492 0.906278423502998 0.808265302819935 + 29 0.538868478342150 -0.801265771239771 -0.043500834033061 + 29 0.736768612450335 0.028646938572421 0.159800982594962 + 29 -0.808055378857026 -0.461049671699766 -0.361421234031782 + 29 -0.806668827303403 0.559807001743916 -0.689394054092506 + 29 -0.572510059752688 0.432097788480256 0.847527134832251 + 29 0.465617479922946 -0.079593416600187 -0.470949705469462 + 29 0.263624915184784 0.568315300914758 0.288208273439526 + 29 -0.313631794751046 0.653403450711692 -0.857097461068803 + 29 0.803482715905137 -0.057335209221250 -0.901842078043860 + 29 0.307796090712344 0.113787066551425 0.850611953346552 + 29 -0.217689389159431 0.840348795594926 -0.248046811366383 + 29 -0.519466108177046 0.732178851213221 0.464879581621042 + 29 0.729068602394261 -0.535771582838030 -0.300320550516415 + 29 0.896379247806159 -0.696984079475225 -0.240142748418449 + 29 -0.494230133584235 0.304611682917021 0.679696098041652 + 29 0.166512506313392 0.958913642199801 0.813245643714034 + Velocity (bohr/fs) + 29 0.000390275707331 -0.000519114627990 -0.004353370166798 + 29 -0.009618305782293 0.000111009192059 -0.006385671903722 + 29 -0.001950471217909 -0.010825263562932 -0.005526449945845 + 29 0.003121815169763 0.005612055138722 0.002422324825434 + 29 -0.017298068904368 -0.003315051264155 -0.005773931312857 + 29 0.001290934590653 -0.008708465003445 0.003862406272846 + 29 0.004195768624835 -0.006318456337827 -0.003310604527669 + 29 0.000415429831630 -0.006935870442975 -0.006192744651629 + 29 -0.003006814620327 -0.013707368317467 0.010732304916219 + 29 -0.010537260022476 -0.011180642850907 0.008839449228738 + 29 -0.003873100076641 0.002001706047123 0.018071202220381 + 29 0.003344205848732 0.007223753721396 0.007948120023217 + 29 -0.000202984757417 -0.001671476558625 -0.002484925710927 + 29 -0.001240653502422 0.003291501641204 0.015804863349112 + 29 0.016363901516904 -0.002448038341408 -0.004569765580728 + 29 -0.003369384114613 -0.003854658605926 0.008889124449544 + 29 -0.005927558433892 0.007261657462149 -0.000076121814342 + 29 -0.001044271118254 -0.001326956269906 -0.001048790544179 + 29 0.006154960648803 0.002388202049532 0.013010378135185 + 29 0.001319695574212 -0.007889392047811 0.007268266574613 + 29 0.000550752686074 -0.005750682421046 0.011540903948558 + 29 0.009207072495355 -0.005049366340322 0.005611955979625 + 29 -0.006124379740573 -0.012122351502206 0.008857313091888 + 29 0.001481123923002 0.013936121443996 -0.010409291177255 + 29 -0.000123053780374 0.006763156658846 0.009704937650276 + 29 0.001653509758640 -0.002652885139228 -0.013212805045061 + 29 0.002053235584628 0.006679865179507 -0.002668955737581 + 29 -0.003564343745740 -0.005625192207224 0.012289160530102 + 29 0.009687337765117 0.010588650364834 -0.004483068435818 + 29 0.005360846074676 0.006036539360326 -0.001127687278963 + 29 0.009765513957026 -0.001129574252501 -0.014846659905963 + 29 0.008628511288391 -0.004624719156572 -0.005653757591194 + 29 -0.001043778242989 -0.010497932189666 0.007300884930221 + 29 0.000093549061790 -0.003390104658978 0.007628123568684 + 29 0.002522899848264 -0.004407992691441 -0.011526886644099 + 29 -0.000787128067420 0.002277965158559 0.001638947786851 + 29 0.011029833324464 -0.001338620058847 0.002697528675181 + 29 -0.002262072501309 -0.001739432883241 -0.000105406092941 + 29 -0.000527790228748 -0.000139113366432 0.016708853243076 + 29 -0.003663682736455 -0.004737959774829 0.025922001117435 + 29 0.000300456367814 0.006452294000664 0.014735090553447 + 29 0.004577619828093 -0.004579060846166 0.004847643166481 + 29 0.001379340740682 -0.001097850774420 0.013893519408425 + 29 -0.001677204701998 0.007233178367049 0.003014276228821 + 29 0.001644773865009 -0.008179008561834 0.018371411625003 + 29 0.003720605802653 -0.000999496760745 0.003329696180727 + 29 -0.000366369912304 -0.002471190092829 0.012487220491625 + 29 0.011050171740519 0.000008575114016 0.010650402369968 + 29 0.000009534405004 0.001319563420979 -0.007651168064968 + 29 0.004919771244964 -0.008614115117069 -0.002794853541182 + 29 -0.012860161263963 0.005927539838780 -0.005812935206928 + 29 -0.008416809563340 -0.003286879962332 -0.005474713271718 + 29 0.007543489589004 0.005650525023914 -0.005495643144142 + 29 -0.007873677247120 0.009911845902747 0.001640136895866 + 29 -0.004670160488998 -0.002435533774298 -0.004181151137889 + 29 0.012019435263188 0.009675109891157 -0.002531599348922 + 29 0.008871589746049 0.004355225225819 -0.004533989159538 + 29 0.009455997672073 0.001232762798335 0.012774915300594 + 29 -0.009476590702889 -0.006554267894905 0.007423495938293 + 29 -0.002675068383409 0.005062112208777 -0.004285232799160 + 29 0.002178879532768 0.009804144403299 0.003054601636570 + 29 0.000609856295263 -0.005007350843589 -0.013493000293057 + 29 -0.003950124163086 0.001634477330071 0.003288689296659 + 29 0.003999825598728 0.009124359630440 -0.001273652102388 + 29 0.003750964688790 -0.001636536087799 -0.003270274107075 + 29 -0.004278481748139 0.009059717630575 0.006757198372784 + 29 -0.004120083998701 0.001927199523481 -0.006053122325371 + 29 0.004080664789733 -0.000004992519266 0.008846677717122 + 29 0.002078734424498 -0.002426516761701 -0.003375810298492 + 29 -0.004148346993735 -0.006222312542181 -0.001174547417479 + 29 0.001785768896270 0.003787130588069 0.006187799447272 + 29 -0.003515926669550 -0.007175724578321 -0.000937628622994 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459083E+06 + 29 0.1661518771E+03 -0.1678817721E+04 0.1899685130E+02 + 29 0.1662565839E+03 -0.1678733071E+04 0.1899974690E+02 + 29 0.1661828134E+03 -0.1678626548E+04 0.1899957319E+02 + 29 0.1662156216E+03 -0.1678384281E+04 0.1900169456E+02 + 29 0.1662407064E+03 -0.1678429977E+04 0.1900064718E+02 + 29 0.1662956949E+03 -0.1678147922E+04 0.1900452428E+02 + 29 0.1661744398E+03 -0.1678723945E+04 0.1900252313E+02 + 29 0.1661971437E+03 -0.1679069651E+04 0.1899319400E+02 + 29 0.1662699496E+03 -0.1678572187E+04 0.1899968013E+02 + 29 0.1661960981E+03 -0.1679241310E+04 0.1899328722E+02 + 29 0.1662398404E+03 -0.1678222126E+04 0.1900250615E+02 + 29 0.1662737771E+03 -0.1678532383E+04 0.1900191264E+02 + 29 0.1661885197E+03 -0.1678348134E+04 0.1900005114E+02 + 29 0.1662633241E+03 -0.1678155755E+04 0.1900288314E+02 + 29 0.1662514920E+03 -0.1678755812E+04 0.1899759460E+02 + 29 0.1662871583E+03 -0.1678302285E+04 0.1900294171E+02 + 29 0.1662836780E+03 -0.1678457334E+04 0.1900131550E+02 + 29 0.1661325507E+03 -0.1678762074E+04 0.1900211150E+02 + 29 0.1661839864E+03 -0.1678779787E+04 0.1899657430E+02 + 29 0.1662452914E+03 -0.1678490125E+04 0.1899709462E+02 + 29 0.1662200005E+03 -0.1678417907E+04 0.1899925504E+02 + 29 0.1662594695E+03 -0.1678851204E+04 0.1899630279E+02 + 29 0.1662027647E+03 -0.1678948841E+04 0.1899802200E+02 + 29 0.1661870862E+03 -0.1678535191E+04 0.1900023664E+02 + 29 0.1661758481E+03 -0.1679230564E+04 0.1899159461E+02 + 29 0.1663035976E+03 -0.1678087833E+04 0.1900485832E+02 + 29 0.1662902622E+03 -0.1678124068E+04 0.1900064869E+02 + 29 0.1662734919E+03 -0.1678657356E+04 0.1899867336E+02 + 29 0.1662672102E+03 -0.1677996110E+04 0.1900640294E+02 + 29 0.1661509469E+03 -0.1678801975E+04 0.1899532072E+02 + 29 0.1662996620E+03 -0.1678175050E+04 0.1900194220E+02 + 29 0.1661523944E+03 -0.1678622216E+04 0.1899995743E+02 + 29 0.1661690784E+03 -0.1678574880E+04 0.1900082424E+02 + 29 0.1663099178E+03 -0.1678197419E+04 0.1900750316E+02 + 29 0.1662449054E+03 -0.1678492151E+04 0.1899715220E+02 + 29 0.1661967032E+03 -0.1678557712E+04 0.1899697513E+02 + 29 0.1663370623E+03 -0.1678547061E+04 0.1899834198E+02 + 29 0.1663580220E+03 -0.1678364148E+04 0.1900292760E+02 + 29 0.1662043247E+03 -0.1678446198E+04 0.1899688431E+02 + 29 0.1661944743E+03 -0.1678523204E+04 0.1900032456E+02 + 29 0.1662127957E+03 -0.1678513211E+04 0.1900315333E+02 + 29 0.1662245475E+03 -0.1678438336E+04 0.1899871305E+02 + 29 0.1661993192E+03 -0.1678490634E+04 0.1899773896E+02 + 29 0.1662869674E+03 -0.1678228309E+04 0.1900274294E+02 + 29 0.1662024363E+03 -0.1678714514E+04 0.1899787306E+02 + 29 0.1662623460E+03 -0.1678410636E+04 0.1900078143E+02 + 29 0.1662173313E+03 -0.1678401640E+04 0.1900112387E+02 + 29 0.1661515213E+03 -0.1678971285E+04 0.1899528895E+02 + 29 0.1663065433E+03 -0.1677923214E+04 0.1900312417E+02 + 29 0.1662615053E+03 -0.1678475858E+04 0.1899944308E+02 + 29 0.1663339110E+03 -0.1678321767E+04 0.1899934137E+02 + 29 0.1663254045E+03 -0.1678026503E+04 0.1900430294E+02 + 29 0.1662748836E+03 -0.1678266569E+04 0.1900008410E+02 + 29 0.1661524696E+03 -0.1678574833E+04 0.1899934804E+02 + 29 0.1661946883E+03 -0.1678475883E+04 0.1899980202E+02 + 29 0.1662748537E+03 -0.1678127351E+04 0.1900373731E+02 + 29 0.1662932954E+03 -0.1678149232E+04 0.1900148497E+02 + 29 0.1661475916E+03 -0.1678560189E+04 0.1899839126E+02 + 29 0.1662069335E+03 -0.1678817400E+04 0.1899789575E+02 + 29 0.1661765024E+03 -0.1678491419E+04 0.1900184014E+02 + 29 0.1662306713E+03 -0.1678420981E+04 0.1899957403E+02 + 29 0.1661779187E+03 -0.1678671389E+04 0.1899657041E+02 + 29 0.1662346735E+03 -0.1678254885E+04 0.1900478830E+02 + 29 0.1662493148E+03 -0.1678629021E+04 0.1899776281E+02 + 29 0.1662564487E+03 -0.1678418387E+04 0.1900079181E+02 + 29 0.1662489969E+03 -0.1678388383E+04 0.1899832403E+02 + 29 0.1662526417E+03 -0.1677979008E+04 0.1900586697E+02 + 29 0.1662208046E+03 -0.1678401314E+04 0.1899919411E+02 + 29 0.1661972419E+03 -0.1678688836E+04 0.1899780188E+02 + 29 0.1662763187E+03 -0.1678030523E+04 0.1900494924E+02 + 29 0.1662744854E+03 -0.1678570321E+04 0.1899846099E+02 + 29 0.1662267793E+03 -0.1678498534E+04 0.1899881051E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4700000000E+02, Etot,Ep,Ek (eV) = -0.3576684945E+06 -0.3576768086E+06 0.8314090515E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4700000000E+02 0.89334E+03 0.50000E+03 0.58095E+03 0.10000E+03 0.27305E+05 + TOTAL MOMENTUM + 0.23937E+01 -0.22594E+01 0.10089E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9387718254E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.719879E+03 -0.280302E+01 0.442608E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.280301E+01 0.721213E+03 -0.347177E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.442629E+00 -0.347168E+00 0.721053E+03 + Pressure Internal(Hartree/bohr^3) + -0.4586271664E-02 0.1785772664E-04 -0.2819874703E-05 + 0.1785772664E-04 -0.4594769270E-02 0.2211801044E-05 + -0.2819874703E-05 0.2211801044E-05 -0.4593751128E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997084666311892 0.998012573606256 0.003390365291930 1 1 1 + 29 0.155780585953725 0.175716917967364 0.984211146267977 1 1 1 + 29 0.156942445703657 0.986541423369167 0.244192419204973 1 1 1 + 29 0.009415655338424 0.165539486799601 0.262987209915166 1 1 1 + 29 0.979239080566044 0.999654827794831 0.478830502142428 1 1 1 + 29 0.162101347115268 0.154968887925203 0.499197801719967 1 1 1 + 29 0.176320888092482 0.991136497773732 0.734538611671324 1 1 1 + 29 0.005148922422668 0.163374494130727 0.730675183758808 1 1 1 + 29 0.994944958004793 0.316143864891471 0.015023740753957 1 1 1 + 29 0.149050356045079 0.483278826813836 0.022932003364962 1 1 1 + 29 0.172301713480131 0.335499468379037 0.284482761013225 1 1 1 + 29 0.007118700232120 0.512580539211168 0.263153766291827 1 1 1 + 29 0.001453350075194 0.333988992990356 0.508389248536362 1 1 1 + 29 0.161292173989662 0.498454779463708 0.527966020195639 1 1 1 + 29 0.188190042640476 0.333370818686135 0.737344574427901 1 1 1 + 29 0.989250555702907 0.487812883087555 0.760590925786736 1 1 1 + 29 0.993977005056470 0.680508297551203 0.992976988863313 1 1 1 + 29 0.160838429286745 0.826031585163373 0.994184896527298 1 1 1 + 29 0.175303834564014 0.667289668756227 0.277080735154369 1 1 1 + 29 0.995698990059975 0.825603800575353 0.265656288747976 1 1 1 + 29 0.996828726883021 0.659086499682530 0.520288422252345 1 1 1 + 29 0.182865584860151 0.831150659491725 0.501974825535163 1 1 1 + 29 0.152212739669432 0.653630871271738 0.770133344627014 1 1 1 + 29 0.998552969050515 0.849537171624926 0.726292763081330 1 1 1 + 29 0.337458089331101 0.014324078038831 0.016987068190070 1 1 1 + 29 0.508760548388153 0.157843140709045 0.969427195044108 1 1 1 + 29 0.508567858659889 0.996663847619993 0.236421971754641 1 1 1 + 29 0.322646760313538 0.166252561502896 0.273061822612742 1 1 1 + 29 0.343820336001167 0.008533446946618 0.496047628165740 1 1 1 + 29 0.513096176463108 0.176229168432531 0.492416356646947 1 1 1 + 29 0.514804533237189 0.993387424412045 0.720536516801196 1 1 1 + 29 0.342601057415431 0.155010050744980 0.747947968698169 1 1 1 + 29 0.325801616817489 0.315205372067985 0.021053713652245 1 1 1 + 29 0.501674775424688 0.492850291307373 0.017219938931847 1 1 1 + 29 0.506683002199036 0.328915722887756 0.222585560337329 1 1 1 + 29 0.331419229357220 0.503558492031260 0.259965797820574 1 1 1 + 29 0.346290057712910 0.340187244383444 0.495808188086936 1 1 1 + 29 0.491752256894624 0.488769423882212 0.509862782366165 1 1 1 + 29 0.505145216414070 0.339154341800945 0.771836003914447 1 1 1 + 29 0.336985781934883 0.493831815535793 0.789153236348736 1 1 1 + 29 0.341370791982250 0.678155526596882 0.029741088849323 1 1 1 + 29 0.507683936834358 0.829976255948386 0.019082272716099 1 1 1 + 29 0.495257938332457 0.667788058602165 0.271792482981744 1 1 1 + 29 0.334559799618731 0.842889985196444 0.267160167629168 1 1 1 + 29 0.340690114789999 0.653716052344893 0.528805778662093 1 1 1 + 29 0.497751025996058 0.838946785031564 0.497025257647715 1 1 1 + 29 0.492049466792000 0.658194073709654 0.774989445981377 1 1 1 + 29 0.349931469838881 0.834718525250952 0.765379801658864 1 1 1 + 29 0.659827398025251 0.002949662584975 0.978663519739204 1 1 1 + 29 0.836664908363221 0.157532941698664 0.005840496608038 1 1 1 + 29 0.819404057186532 0.008980134979637 0.230527402073105 1 1 1 + 29 0.650989268513375 0.164501763720531 0.240137710558865 1 1 1 + 29 0.677142531270963 0.009007999688770 0.488449692071226 1 1 1 + 29 0.825217536477010 0.174132383670325 0.502999470683406 1 1 1 + 29 0.820034052409682 0.989764641513440 0.739783605794792 1 1 1 + 29 0.676958327190750 0.182219469642720 0.758124772682791 1 1 1 + 29 0.680123820297338 0.329981212034900 0.997462531107144 1 1 1 + 29 0.849396337113148 0.498937898453231 0.021273313862390 1 1 1 + 29 0.816311028814577 0.322112511888457 0.250731049212797 1 1 1 + 29 0.658366723094379 0.508458525745996 0.235607961469299 1 1 1 + 29 0.660528648365218 0.346983048225922 0.517214019777803 1 1 1 + 29 0.838117325197245 0.495187872560330 0.478466768279630 1 1 1 + 29 0.835990585011679 0.342124430725989 0.757458247976194 1 1 1 + 29 0.666547062313468 0.513077118722548 0.735571669395033 1 1 1 + 29 0.677095994518119 0.664459042013323 0.985493238405309 1 1 1 + 29 0.831937824447769 0.842129134944356 0.018681407167158 1 1 1 + 29 0.828075468870414 0.675762977846456 0.240348919152855 1 1 1 + 29 0.662889530047205 0.840332102049940 0.268045963323631 1 1 1 + 29 0.676772000961949 0.658814814576149 0.492257076316032 1 1 1 + 29 0.837717430253883 0.819620415733930 0.497237021822234 1 1 1 + 29 0.832000515207048 0.674269587858070 0.765829282771889 1 1 1 + 29 0.665399315559697 0.834786956508340 0.759910593962281 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002915333688109 -0.001987426393745 0.003390365291930 1 1 1 + 29 0.155780585953725 0.175716917967364 -0.015788853732022 1 1 1 + 29 0.156942445703658 -0.013458576630833 0.244192419204973 1 1 1 + 29 0.009415655338424 0.165539486799601 0.262987209915167 1 1 1 + 29 -0.020760919433956 -0.000345172205170 0.478830502142427 1 1 1 + 29 0.162101347115268 0.154968887925203 0.499197801719967 1 1 1 + 29 0.176320888092482 -0.008863502226268 0.734538611671325 1 1 1 + 29 0.005148922422668 0.163374494130728 0.730675183758808 1 1 1 + 29 -0.005055041995207 0.316143864891472 0.015023740753957 1 1 1 + 29 0.149050356045079 0.483278826813837 0.022932003364962 1 1 1 + 29 0.172301713480130 0.335499468379037 0.284482761013225 1 1 1 + 29 0.007118700232121 0.512580539211168 0.263153766291827 1 1 1 + 29 0.001453350075193 0.333988992990356 0.508389248536362 1 1 1 + 29 0.161292173989662 0.498454779463707 0.527966020195639 1 1 1 + 29 0.188190042640477 0.333370818686135 0.737344574427901 1 1 1 + 29 -0.010749444297092 0.487812883087554 0.760590925786737 1 1 1 + 29 -0.006022994943530 0.680508297551202 -0.007023011136687 1 1 1 + 29 0.160838429286745 0.826031585163373 -0.005815103472702 1 1 1 + 29 0.175303834564013 0.667289668756228 0.277080735154369 1 1 1 + 29 -0.004301009940025 0.825603800575353 0.265656288747975 1 1 1 + 29 -0.003171273116979 0.659086499682529 0.520288422252345 1 1 1 + 29 0.182865584860151 0.831150659491724 0.501974825535163 1 1 1 + 29 0.152212739669432 0.653630871271738 0.770133344627014 1 1 1 + 29 -0.001447030949484 0.849537171624925 0.726292763081329 1 1 1 + 29 0.337458089331100 0.014324078038832 0.016987068190070 1 1 1 + 29 0.508760548388153 0.157843140709046 -0.030572804955892 1 1 1 + 29 0.508567858659888 -0.003336152380007 0.236421971754642 1 1 1 + 29 0.322646760313538 0.166252561502897 0.273061822612742 1 1 1 + 29 0.343820336001166 0.008533446946619 0.496047628165740 1 1 1 + 29 0.513096176463109 0.176229168432531 0.492416356646947 1 1 1 + 29 0.514804533237189 -0.006612575587955 0.720536516801197 1 1 1 + 29 0.342601057415431 0.155010050744979 0.747947968698170 1 1 1 + 29 0.325801616817490 0.315205372067985 0.021053713652245 1 1 1 + 29 0.501674775424687 0.492850291307373 0.017219938931846 1 1 1 + 29 0.506683002199036 0.328915722887756 0.222585560337330 1 1 1 + 29 0.331419229357220 0.503558492031260 0.259965797820573 1 1 1 + 29 0.346290057712910 0.340187244383443 0.495808188086936 1 1 1 + 29 0.491752256894624 0.488769423882211 0.509862782366165 1 1 1 + 29 0.505145216414070 0.339154341800945 0.771836003914446 1 1 1 + 29 0.336985781934883 0.493831815535793 0.789153236348736 1 1 1 + 29 0.341370791982250 0.678155526596882 0.029741088849324 1 1 1 + 29 0.507683936834358 0.829976255948386 0.019082272716099 1 1 1 + 29 0.495257938332458 0.667788058602164 0.271792482981744 1 1 1 + 29 0.334559799618732 0.842889985196445 0.267160167629167 1 1 1 + 29 0.340690114789998 0.653716052344892 0.528805778662093 1 1 1 + 29 0.497751025996058 0.838946785031563 0.497025257647715 1 1 1 + 29 0.492049466792000 0.658194073709654 0.774989445981376 1 1 1 + 29 0.349931469838881 0.834718525250952 0.765379801658864 1 1 1 + 29 0.659827398025251 0.002949662584974 -0.021336480260796 1 1 1 + 29 0.836664908363220 0.157532941698664 0.005840496608038 1 1 1 + 29 0.819404057186532 0.008980134979637 0.230527402073105 1 1 1 + 29 0.650989268513375 0.164501763720530 0.240137710558865 1 1 1 + 29 0.677142531270963 0.009007999688771 0.488449692071227 1 1 1 + 29 0.825217536477010 0.174132383670325 0.502999470683406 1 1 1 + 29 0.820034052409684 -0.010235358486559 0.739783605794792 1 1 1 + 29 0.676958327190750 0.182219469642720 0.758124772682791 1 1 1 + 29 0.680123820297338 0.329981212034901 -0.002537468892856 1 1 1 + 29 0.849396337113148 0.498937898453231 0.021273313862389 1 1 1 + 29 0.816311028814577 0.322112511888457 0.250731049212796 1 1 1 + 29 0.658366723094379 0.508458525745996 0.235607961469299 1 1 1 + 29 0.660528648365218 0.346983048225922 0.517214019777803 1 1 1 + 29 0.838117325197244 0.495187872560329 0.478466768279629 1 1 1 + 29 0.835990585011680 0.342124430725989 0.757458247976194 1 1 1 + 29 0.666547062313469 0.513077118722549 0.735571669395033 1 1 1 + 29 0.677095994518119 0.664459042013322 -0.014506761594690 1 1 1 + 29 0.831937824447769 0.842129134944356 0.018681407167158 1 1 1 + 29 0.828075468870414 0.675762977846456 0.240348919152856 1 1 1 + 29 0.662889530047204 0.840332102049940 0.268045963323631 1 1 1 + 29 0.676772000961948 0.658814814576149 0.492257076316033 1 1 1 + 29 0.837717430253883 0.819620415733930 0.497237021822235 1 1 1 + 29 0.832000515207049 0.674269587858069 0.765829282771889 1 1 1 + 29 0.665399315559697 0.834786956508340 0.759910593962280 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.346227847686840 -0.030982868103794 0.417172997476850 + 29 -0.633921035729934 1.147936756107154 -0.386610619753618 + 29 -0.494422331471951 -0.594745296214352 -0.254239943971348 + 29 0.761241587102290 -0.119931445334013 0.496526751184221 + 29 -0.484544216810074 -0.170775695674743 -0.448686199149817 + 29 -0.368021010443300 -0.126027597320042 -0.459003455327100 + 29 0.221615426814042 -0.407855401663358 -0.852156162824236 + 29 0.683413267946395 0.254339820567893 -0.690434141302759 + 29 0.206077426662656 -0.867676331749376 0.237577508871053 + 29 -0.900401047766347 -0.489089716301178 0.772253290263297 + 29 0.541620017729075 -0.010282056822125 0.701815068414070 + 29 0.196898236269619 0.447995113854240 -0.014183076261627 + 29 0.222276917219239 0.150396378133172 0.327185352535569 + 29 -0.628942429849603 -0.335614683671356 0.611616165826628 + 29 0.913654965219963 0.637427732278449 -0.497907802884829 + 29 -0.737711193826713 -0.697678657536217 -0.059600679118841 + 29 -0.059163361162378 0.615352481185652 -0.561526338721630 + 29 -0.481426195650181 -0.543984758070539 -0.154105991128133 + 29 0.310963889713188 -0.066010418320422 0.546373634744113 + 29 -0.664027724344936 0.010914738897217 0.459230533475200 + 29 -0.189247873256728 -0.409795655507913 0.209970520994001 + 29 0.604491355739990 0.101361389072116 -0.680659850172083 + 29 -1.011354769598906 -0.348936604125117 0.155181322832957 + 29 -0.381945867736508 0.781822561717231 -0.880572883022596 + 29 0.554093564330770 0.727586667527470 0.404270997382524 + 29 0.579410352823843 -0.550386826915481 -0.921898524487383 + 29 0.653473830797703 -0.657218955011693 -0.766319480624943 + 29 -0.688431063941970 0.095926232783902 0.692395966790246 + 29 0.227583094355394 0.496373069587285 -0.064447361795506 + 29 0.641939513685096 0.227832672465319 -0.609383358968103 + 29 0.492112920937545 -0.899208623622471 -0.762398656734145 + 29 0.343861338112599 -0.705257030802083 0.225602349030716 + 29 -0.338924093200635 -0.651169938899603 0.537109186338741 + 29 0.236439262070242 -0.849158092305912 0.493504031037805 + 29 0.424707475893364 0.100795072894642 -1.072230900736802 + 29 0.020039007308451 0.341672400883557 0.424196714066075 + 29 0.344025067843961 0.865733911191316 -0.497537734616935 + 29 -0.810619862139798 -1.074848505641325 0.213043773875094 + 29 0.409252197173155 0.305749227047331 0.413860532999502 + 29 0.555790579417494 -0.383962143057496 0.269009953772043 + 29 0.799813366894710 0.640110627125404 0.624968086770967 + 29 0.147302269883722 0.017560590367536 0.516263572838569 + 29 -0.405092931818529 0.051893057639208 0.167643820902256 + 29 -0.155271688866728 0.338527378565427 0.881523674751949 + 29 0.665797091926930 -0.595656261241821 0.090502645348532 + 29 -0.408737294015261 0.773148388729205 -0.275875186889383 + 29 -0.759348972373664 -0.390084335490004 0.376122189603512 + 29 0.760861281876577 -0.089213552801031 0.074846893046285 + 29 -0.550830582937713 0.249824945312708 -0.640280263970714 + 29 0.041639215780154 -0.447735193237084 0.786377177671276 + 29 -0.636816441871768 0.259453436696982 -0.926488208235769 + 29 -1.075014640951610 -0.120360633135185 0.255235750113098 + 29 0.555556903482368 0.416203459944226 -0.330288608681775 + 29 -0.406797239917473 -0.085421628918501 0.113328784369262 + 29 -0.892374007733992 -0.852738830454860 -0.330273358474566 + 29 0.200176648602365 0.932344312758109 0.786397623243474 + 29 0.546189502890121 -0.792574282876941 -0.076493732135827 + 29 0.744155953738366 0.053218495651925 0.168380132361767 + 29 -0.814122435085120 -0.461655241878948 -0.317611271568600 + 29 -0.819903715118857 0.576476981230772 -0.699511309516115 + 29 -0.538270591427021 0.439599506102094 0.837225568250747 + 29 0.470103766387307 -0.100157509608029 -0.502276074566055 + 29 0.217113805953115 0.542781074898877 0.299138765648167 + 29 -0.303267916959658 0.679730427881096 -0.851650701113419 + 29 0.810864336400970 -0.059323878978049 -0.922208173413229 + 29 0.300511667394338 0.135528303542104 0.871561998765762 + 29 -0.224602724450025 0.838539054966996 -0.266041794248830 + 29 -0.486518803058163 0.724303984227085 0.480839775411361 + 29 0.721977526868357 -0.530771600642379 -0.315507393471856 + 29 0.880723323910915 -0.691596159030048 -0.257562129437007 + 29 -0.503238107265493 0.300971782250669 0.697798411645772 + 29 0.159877422750044 0.949282763235493 0.807886402618464 + Velocity (bohr/fs) + 29 0.000454108755520 -0.000467475487690 -0.004119185204439 + 29 -0.008672161184711 -0.000212495167558 -0.005763195854287 + 29 -0.001652725538883 -0.009790976966646 -0.005014809251929 + 29 0.002659931668062 0.005198797935198 0.002087435721683 + 29 -0.015769430303489 -0.003004835100148 -0.005179114099404 + 29 0.001291357181668 -0.007970304109098 0.003678501812527 + 29 0.003792693048673 -0.005698325381953 -0.002809463107690 + 29 0.000195702086406 -0.006447115474280 -0.005502450234498 + 29 -0.002817955041913 -0.012368819723783 0.009805055393315 + 29 -0.009440869134652 -0.010142593175505 0.007914083840535 + 29 -0.003716050016852 0.001843158927991 0.016421455356243 + 29 0.003017654298103 0.006515755201147 0.007308801757271 + 29 -0.000246786257693 -0.001579519579921 -0.002379846710861 + 29 -0.000968514074274 0.003121207389387 0.014365088950668 + 29 0.014794957213082 -0.002423254861363 -0.004064017878640 + 29 -0.002893401936758 -0.003349195699561 0.008189852499436 + 29 -0.005434295481080 0.006504974819425 0.000084130029298 + 29 -0.000827346453816 -0.001068869519252 -0.000920131451221 + 29 0.005573037180584 0.002215148793062 0.011809878965246 + 29 0.001395350277250 -0.007254401663355 0.006554975502960 + 29 0.000560498365613 -0.005176021121792 0.010551294737821 + 29 0.008296265918058 -0.004672347091793 0.005345067587844 + 29 -0.005353886720802 -0.011051511185314 0.008096022311338 + 29 0.001466562578813 0.012600894160493 -0.009328535156815 + 29 -0.000265060644921 0.006015344934553 0.008813407974440 + 29 0.001358763534008 -0.002284350741444 -0.011894343013415 + 29 0.001706619966886 0.006327063809911 -0.002242182849648 + 29 -0.003086494945958 -0.005203517187561 0.011111654669003 + 29 0.008843094434344 0.009605241649451 -0.004106504191486 + 29 0.004748813651137 0.005485420861045 -0.000869715803111 + 29 0.008840977554529 -0.000793237321524 -0.013440878172286 + 29 0.007839987458029 -0.004056637240953 -0.005262260758138 + 29 -0.000862246591696 -0.009469042348587 0.006561165598179 + 29 0.000021818750439 -0.002886487834960 0.006877385926730 + 29 0.002202244380930 -0.004078433482555 -0.010303210858370 + 29 -0.000727916805775 0.002001982123869 0.001387808975246 + 29 0.010046946995918 -0.001467596776729 0.002618923075060 + 29 -0.001858623623805 -0.001303337345848 -0.000160031788042 + 29 -0.000600406588170 -0.000216055355333 0.015253026100779 + 29 -0.003522962212555 -0.004253246869501 0.023757646741052 + 29 0.000055657931283 0.005756269622118 0.013375780343736 + 29 0.004165853954973 -0.004215946519507 0.004309797389048 + 29 0.001383417486660 -0.001025796693780 0.012728428998507 + 29 -0.001504008462814 0.006556337575057 0.002527753907087 + 29 0.001329199727661 -0.007355038151476 0.016864603691011 + 29 0.003535431839508 -0.001130996766352 0.003139870834338 + 29 -0.000126532189441 -0.002162081484807 0.011376435311984 + 29 0.009950837004937 0.000030837163612 0.009771154669241 + 29 0.000163088905175 0.001144663886574 -0.006855984668903 + 29 0.004512651210318 -0.007799439729681 -0.002784548160436 + 29 -0.011651511504173 0.005377223479643 -0.005090140124721 + 29 -0.007443629016728 -0.002991350846054 -0.005099477516058 + 29 0.006783666485915 0.005080449610557 -0.004962370694928 + 29 -0.007130050091784 0.009138451612585 0.001477351031880 + 29 -0.004046328233366 -0.002003802522382 -0.003753593095406 + 29 0.010999085401989 0.008640504890792 -0.002546652659098 + 29 0.008005630082281 0.004222866521391 -0.004151248128764 + 29 0.008488335107966 0.001121919135699 0.011697873491656 + 29 -0.008487818494728 -0.005897835095330 0.006917364195598 + 29 -0.002235066776060 0.004496801110004 -0.003747893839971 + 29 0.002155806951319 0.008892233320193 0.002575934552291 + 29 0.000431776229883 -0.004578148588716 -0.012269153884085 + 29 -0.003697246119628 0.001349492269062 0.002942193904643 + 29 0.003761678293444 0.008203830585475 -0.000935533227366 + 29 0.003225743380604 -0.001488288634846 -0.002755009575021 + 29 -0.004016643851133 0.008293618864572 0.005974311705837 + 29 -0.003726404490034 0.001540402882652 -0.005493422372349 + 29 0.003889553153848 -0.000205102839562 0.008001912967787 + 29 0.001711064843508 -0.002083690360597 -0.003018356971618 + 29 -0.004057928049726 -0.005528555666081 -0.001011157455682 + 29 0.001778849136723 0.003397864268139 0.005498356447545 + 29 -0.003276870667083 -0.006858824580427 -0.001085074850286 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459087E+06 + 29 0.1661534172E+03 -0.1678826210E+04 0.1899679137E+02 + 29 0.1662607119E+03 -0.1678732771E+04 0.1899967591E+02 + 29 0.1661828476E+03 -0.1678609404E+04 0.1899937239E+02 + 29 0.1662161881E+03 -0.1678389893E+04 0.1900175293E+02 + 29 0.1662413139E+03 -0.1678438261E+04 0.1900065333E+02 + 29 0.1662986979E+03 -0.1678124849E+04 0.1900456277E+02 + 29 0.1661758469E+03 -0.1678705874E+04 0.1900258467E+02 + 29 0.1661998839E+03 -0.1679089718E+04 0.1899300417E+02 + 29 0.1662781236E+03 -0.1678568495E+04 0.1899976001E+02 + 29 0.1661992146E+03 -0.1679247409E+04 0.1899322241E+02 + 29 0.1662388902E+03 -0.1678217792E+04 0.1900243631E+02 + 29 0.1662803636E+03 -0.1678522935E+04 0.1900204172E+02 + 29 0.1661882364E+03 -0.1678357258E+04 0.1900002499E+02 + 29 0.1662705738E+03 -0.1678219475E+04 0.1900337232E+02 + 29 0.1662558239E+03 -0.1678719514E+04 0.1899719169E+02 + 29 0.1662874035E+03 -0.1678313973E+04 0.1900296460E+02 + 29 0.1662872447E+03 -0.1678452067E+04 0.1900130683E+02 + 29 0.1661331582E+03 -0.1678763885E+04 0.1900216237E+02 + 29 0.1661865868E+03 -0.1678758183E+04 0.1899642256E+02 + 29 0.1662462434E+03 -0.1678509078E+04 0.1899696066E+02 + 29 0.1662212538E+03 -0.1678424463E+04 0.1899919913E+02 + 29 0.1662641972E+03 -0.1678866012E+04 0.1899630569E+02 + 29 0.1662082821E+03 -0.1678964762E+04 0.1899832285E+02 + 29 0.1661910835E+03 -0.1678546722E+04 0.1900021995E+02 + 29 0.1661780167E+03 -0.1679233728E+04 0.1899140016E+02 + 29 0.1663085266E+03 -0.1678091417E+04 0.1900511224E+02 + 29 0.1662903685E+03 -0.1678149369E+04 0.1900066019E+02 + 29 0.1662816821E+03 -0.1678633446E+04 0.1899867529E+02 + 29 0.1662745258E+03 -0.1677946780E+04 0.1900641059E+02 + 29 0.1661516359E+03 -0.1678774841E+04 0.1899504204E+02 + 29 0.1663061006E+03 -0.1678213993E+04 0.1900230090E+02 + 29 0.1661544297E+03 -0.1678616689E+04 0.1900007641E+02 + 29 0.1661685324E+03 -0.1678606016E+04 0.1900095245E+02 + 29 0.1663190555E+03 -0.1678130718E+04 0.1900751892E+02 + 29 0.1662508287E+03 -0.1678515006E+04 0.1899712557E+02 + 29 0.1661956177E+03 -0.1678553554E+04 0.1899672283E+02 + 29 0.1663417928E+03 -0.1678532821E+04 0.1899820253E+02 + 29 0.1663604523E+03 -0.1678367402E+04 0.1900286528E+02 + 29 0.1662052194E+03 -0.1678452151E+04 0.1899661631E+02 + 29 0.1661968698E+03 -0.1678508352E+04 0.1900014910E+02 + 29 0.1662161100E+03 -0.1678541660E+04 0.1900345459E+02 + 29 0.1662236231E+03 -0.1678437788E+04 0.1899855258E+02 + 29 0.1662000029E+03 -0.1678481972E+04 0.1899766841E+02 + 29 0.1662904940E+03 -0.1678252536E+04 0.1900295229E+02 + 29 0.1662034522E+03 -0.1678708050E+04 0.1899766647E+02 + 29 0.1662642479E+03 -0.1678412105E+04 0.1900076248E+02 + 29 0.1662207484E+03 -0.1678433364E+04 0.1900139872E+02 + 29 0.1661519062E+03 -0.1678954958E+04 0.1899493087E+02 + 29 0.1663066631E+03 -0.1677923864E+04 0.1900320511E+02 + 29 0.1662655931E+03 -0.1678446356E+04 0.1899929463E+02 + 29 0.1663450407E+03 -0.1678341945E+04 0.1899968116E+02 + 29 0.1663321761E+03 -0.1678009258E+04 0.1900439436E+02 + 29 0.1662823048E+03 -0.1678262336E+04 0.1900008731E+02 + 29 0.1661580983E+03 -0.1678545300E+04 0.1899937284E+02 + 29 0.1661963960E+03 -0.1678478388E+04 0.1899981119E+02 + 29 0.1662802575E+03 -0.1678115937E+04 0.1900379709E+02 + 29 0.1662951197E+03 -0.1678130776E+04 0.1900133668E+02 + 29 0.1661484600E+03 -0.1678550744E+04 0.1899826331E+02 + 29 0.1662105227E+03 -0.1678829295E+04 0.1899799492E+02 + 29 0.1661804635E+03 -0.1678491731E+04 0.1900195051E+02 + 29 0.1662313634E+03 -0.1678405904E+04 0.1899950533E+02 + 29 0.1661804383E+03 -0.1678658329E+04 0.1899634074E+02 + 29 0.1662385002E+03 -0.1678261822E+04 0.1900505657E+02 + 29 0.1662510916E+03 -0.1678625298E+04 0.1899762983E+02 + 29 0.1662625833E+03 -0.1678394306E+04 0.1900084953E+02 + 29 0.1662514214E+03 -0.1678426163E+04 0.1899836881E+02 + 29 0.1662569446E+03 -0.1677968884E+04 0.1900601885E+02 + 29 0.1662218385E+03 -0.1678392007E+04 0.1899916182E+02 + 29 0.1662012828E+03 -0.1678682567E+04 0.1899794912E+02 + 29 0.1662788504E+03 -0.1678054710E+04 0.1900530820E+02 + 29 0.1662784171E+03 -0.1678560666E+04 0.1899843032E+02 + 29 0.1662264141E+03 -0.1678485282E+04 0.1899862220E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4800000000E+02, Etot,Ep,Ek (eV) = -0.3576699028E+06 -0.3576766079E+06 0.6705083005E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4800000000E+02 0.72046E+03 0.50000E+03 0.58386E+03 0.10000E+03 0.28025E+05 + TOTAL MOMENTUM + 0.21795E+01 -0.20572E+01 0.91822E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9931672434E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.719518E+03 -0.287583E+01 0.495465E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.287585E+01 0.720887E+03 -0.314128E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.495468E+00 -0.314140E+00 0.720623E+03 + Pressure Internal(Hartree/bohr^3) + -0.4583970162E-02 0.1832164564E-04 -0.3156564645E-05 + 0.1832164564E-04 -0.4592695957E-02 0.2001314392E-05 + -0.3156564645E-05 0.2001314392E-05 -0.4591014896E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997108167262393 0.997991088124041 0.003099149964088 1 1 1 + 29 0.155382421089856 0.175699031183410 0.983813874507858 1 1 1 + 29 0.156869174975734 0.986091045044092 0.243845874347109 1 1 1 + 29 0.009533819844593 0.165781672924926 0.263127365304908 1 1 1 + 29 0.978510389535692 0.999516525295026 0.478474554025886 1 1 1 + 29 0.162163868624535 0.154599756710777 0.499458768218170 1 1 1 + 29 0.176495410687565 0.990874809929983 0.734351905168798 1 1 1 + 29 0.005153231869241 0.163073417079327 0.730299253951807 1 1 1 + 29 0.994812697685949 0.315575720555866 0.015704032513094 1 1 1 + 29 0.148618367027332 0.482811386786915 0.023475011369951 1 1 1 + 29 0.172125415347346 0.335585106698318 0.285618924313022 1 1 1 + 29 0.007257415299896 0.512879894762489 0.263662868639164 1 1 1 + 29 0.001440340012726 0.333914614675950 0.508220096567920 1 1 1 + 29 0.161251607013217 0.498602023138113 0.528959932423359 1 1 1 + 29 0.188870496225681 0.333253867516715 0.737066792791772 1 1 1 + 29 0.989121388182681 0.487662276129431 0.761161856814563 1 1 1 + 29 0.993725137777314 0.680805983118633 0.992988733359281 1 1 1 + 29 0.160803384984865 0.825985765607958 0.994122437883014 1 1 1 + 29 0.175560383143519 0.667392965701560 0.277897397379759 1 1 1 + 29 0.995768407863018 0.825266947309903 0.266107935436834 1 1 1 + 29 0.996856069846228 0.658849072753249 0.521020968308423 1 1 1 + 29 0.183246504891027 0.830933042992537 0.502354167992454 1 1 1 + 29 0.151971259322696 0.653120256394224 0.770695490330594 1 1 1 + 29 0.998623721571422 0.850116689699503 0.725652394169087 1 1 1 + 29 0.337441912119222 0.014598248810973 0.017596558549324 1 1 1 + 29 0.508819578370142 0.157740938618339 0.968608587437119 1 1 1 + 29 0.508642519897847 0.996962166792875 0.236273868462977 1 1 1 + 29 0.322508284302750 0.166010324043772 0.273828332848383 1 1 1 + 29 0.344229275786611 0.008975890169252 0.495762344338335 1 1 1 + 29 0.513312148537525 0.176482230461291 0.492362181048668 1 1 1 + 29 0.515211526176359 0.993356883110126 0.719608543191777 1 1 1 + 29 0.342962616580273 0.154826654611266 0.747579162565464 1 1 1 + 29 0.325763956492832 0.314770333479211 0.021504975051930 1 1 1 + 29 0.501674136062577 0.492722223573146 0.017693677640673 1 1 1 + 29 0.506782270864814 0.328725682080846 0.221879328181105 1 1 1 + 29 0.331385296647527 0.503649044020414 0.260057992376782 1 1 1 + 29 0.346754071212123 0.340113063070395 0.495995773980863 1 1 1 + 29 0.491671637226375 0.488716429188637 0.509849405266283 1 1 1 + 29 0.505114483336977 0.339142175067605 0.772893821202875 1 1 1 + 29 0.336818348648430 0.493637046778216 0.790804797379233 1 1 1 + 29 0.341367786624344 0.678418281400179 0.030665969901553 1 1 1 + 29 0.507876302292928 0.829780412916448 0.019376976976392 1 1 1 + 29 0.495324992696118 0.667740074571326 0.272677079028599 1 1 1 + 29 0.334491062870968 0.843191989712680 0.267326949271881 1 1 1 + 29 0.340747168624337 0.653378765955631 0.529979208824801 1 1 1 + 29 0.497918010540549 0.838888876975709 0.497246796599412 1 1 1 + 29 0.492048899125513 0.658096427607178 0.775777709658160 1 1 1 + 29 0.350388108634097 0.834720580266886 0.766059438494225 1 1 1 + 29 0.659838818517891 0.003001056435245 0.978192809862665 1 1 1 + 29 0.836874111861667 0.157173990799515 0.005638349614310 1 1 1 + 29 0.818867599751856 0.009227953102847 0.230182658147595 1 1 1 + 29 0.650651219223886 0.164363734903487 0.239779929330797 1 1 1 + 29 0.677453572628546 0.009240945045351 0.488107595968648 1 1 1 + 29 0.824889375117405 0.174557222384621 0.503101159150250 1 1 1 + 29 0.819852442459881 0.989677576420478 0.739525683631574 1 1 1 + 29 0.677467547819522 0.182614079475729 0.757939191499417 1 1 1 + 29 0.680491655326074 0.330182792227352 0.997174257776087 1 1 1 + 29 0.849785197731938 0.498989610319692 0.022086138715707 1 1 1 + 29 0.815922681114823 0.321841938003987 0.251216074123537 1 1 1 + 29 0.658268692376249 0.508663255898774 0.235354306610049 1 1 1 + 29 0.660632490658251 0.347392787624540 0.517384620856816 1 1 1 + 29 0.838134084743496 0.494976037358079 0.477617661874121 1 1 1 + 29 0.835817427523800 0.342183286271187 0.757659994131598 1 1 1 + 29 0.666723813045957 0.513453221771256 0.735515450051761 1 1 1 + 29 0.677240079390908 0.664390364542770 0.985311058114124 1 1 1 + 29 0.831749256502788 0.842513209270466 0.019088296766302 1 1 1 + 29 0.827904044518699 0.675828629390934 0.239969169435002 1 1 1 + 29 0.663073497802059 0.840317518853049 0.268598142032793 1 1 1 + 29 0.676846389834307 0.658721790831555 0.492050198070078 1 1 1 + 29 0.837522891136087 0.819368592069250 0.497169308966193 1 1 1 + 29 0.832086612868645 0.674425226441707 0.766204850311208 1 1 1 + 29 0.665246073479645 0.834461909988408 0.759826565552829 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002891832737609 -0.002008911875960 0.003099149964088 1 1 1 + 29 0.155382421089856 0.175699031183410 -0.016186125492141 1 1 1 + 29 0.156869174975735 -0.013908954955908 0.243845874347108 1 1 1 + 29 0.009533819844593 0.165781672924926 0.263127365304908 1 1 1 + 29 -0.021489610464308 -0.000483474704975 0.478474554025886 1 1 1 + 29 0.162163868624535 0.154599756710777 0.499458768218170 1 1 1 + 29 0.176495410687564 -0.009125190070017 0.734351905168799 1 1 1 + 29 0.005153231869241 0.163073417079327 0.730299253951807 1 1 1 + 29 -0.005187302314050 0.315575720555867 0.015704032513094 1 1 1 + 29 0.148618367027332 0.482811386786915 0.023475011369951 1 1 1 + 29 0.172125415347345 0.335585106698317 0.285618924313022 1 1 1 + 29 0.007257415299896 0.512879894762489 0.263662868639164 1 1 1 + 29 0.001440340012725 0.333914614675950 0.508220096567920 1 1 1 + 29 0.161251607013216 0.498602023138113 0.528959932423359 1 1 1 + 29 0.188870496225681 0.333253867516715 0.737066792791772 1 1 1 + 29 -0.010878611817319 0.487662276129430 0.761161856814564 1 1 1 + 29 -0.006274862222685 0.680805983118632 -0.007011266640718 1 1 1 + 29 0.160803384984865 0.825985765607958 -0.005877562116985 1 1 1 + 29 0.175560383143519 0.667392965701561 0.277897397379759 1 1 1 + 29 -0.004231592136982 0.825266947309903 0.266107935436834 1 1 1 + 29 -0.003143930153772 0.658849072753248 0.521020968308423 1 1 1 + 29 0.183246504891028 0.830933042992537 0.502354167992454 1 1 1 + 29 0.151971259322695 0.653120256394224 0.770695490330594 1 1 1 + 29 -0.001376278428578 0.850116689699503 0.725652394169087 1 1 1 + 29 0.337441912119221 0.014598248810974 0.017596558549324 1 1 1 + 29 0.508819578370142 0.157740938618339 -0.031391412562881 1 1 1 + 29 0.508642519897846 -0.003037833207126 0.236273868462977 1 1 1 + 29 0.322508284302750 0.166010324043772 0.273828332848382 1 1 1 + 29 0.344229275786610 0.008975890169252 0.495762344338335 1 1 1 + 29 0.513312148537526 0.176482230461291 0.492362181048668 1 1 1 + 29 0.515211526176359 -0.006643116889874 0.719608543191778 1 1 1 + 29 0.342962616580273 0.154826654611266 0.747579162565465 1 1 1 + 29 0.325763956492833 0.314770333479211 0.021504975051931 1 1 1 + 29 0.501674136062576 0.492722223573146 0.017693677640673 1 1 1 + 29 0.506782270864814 0.328725682080846 0.221879328181106 1 1 1 + 29 0.331385296647527 0.503649044020414 0.260057992376781 1 1 1 + 29 0.346754071212122 0.340113063070394 0.495995773980863 1 1 1 + 29 0.491671637226375 0.488716429188637 0.509849405266283 1 1 1 + 29 0.505114483336977 0.339142175067605 0.772893821202875 1 1 1 + 29 0.336818348648430 0.493637046778216 0.790804797379234 1 1 1 + 29 0.341367786624344 0.678418281400179 0.030665969901554 1 1 1 + 29 0.507876302292928 0.829780412916448 0.019376976976392 1 1 1 + 29 0.495324992696119 0.667740074571325 0.272677079028599 1 1 1 + 29 0.334491062870969 0.843191989712681 0.267326949271880 1 1 1 + 29 0.340747168624337 0.653378765955631 0.529979208824800 1 1 1 + 29 0.497918010540550 0.838888876975709 0.497246796599413 1 1 1 + 29 0.492048899125512 0.658096427607178 0.775777709658159 1 1 1 + 29 0.350388108634097 0.834720580266886 0.766059438494225 1 1 1 + 29 0.659838818517891 0.003001056435244 -0.021807190137335 1 1 1 + 29 0.836874111861666 0.157173990799515 0.005638349614310 1 1 1 + 29 0.818867599751856 0.009227953102847 0.230182658147595 1 1 1 + 29 0.650651219223886 0.164363734903486 0.239779929330797 1 1 1 + 29 0.677453572628546 0.009240945045351 0.488107595968649 1 1 1 + 29 0.824889375117405 0.174557222384621 0.503101159150251 1 1 1 + 29 0.819852442459882 -0.010322423579521 0.739525683631574 1 1 1 + 29 0.677467547819522 0.182614079475729 0.757939191499417 1 1 1 + 29 0.680491655326075 0.330182792227353 -0.002825742223913 1 1 1 + 29 0.849785197731938 0.498989610319693 0.022086138715707 1 1 1 + 29 0.815922681114823 0.321841938003988 0.251216074123536 1 1 1 + 29 0.658268692376249 0.508663255898774 0.235354306610048 1 1 1 + 29 0.660632490658251 0.347392787624539 0.517384620856815 1 1 1 + 29 0.838134084743495 0.494976037358078 0.477617661874121 1 1 1 + 29 0.835817427523801 0.342183286271186 0.757659994131599 1 1 1 + 29 0.666723813045958 0.513453221771257 0.735515450051761 1 1 1 + 29 0.677240079390908 0.664390364542770 -0.014688941885875 1 1 1 + 29 0.831749256502788 0.842513209270465 0.019088296766303 1 1 1 + 29 0.827904044518699 0.675828629390934 0.239969169435003 1 1 1 + 29 0.663073497802058 0.840317518853048 0.268598142032793 1 1 1 + 29 0.676846389834306 0.658721790831555 0.492050198070078 1 1 1 + 29 0.837522891136087 0.819368592069250 0.497169308966193 1 1 1 + 29 0.832086612868646 0.674425226441707 0.766204850311208 1 1 1 + 29 0.665246073479645 0.834461909988408 0.759826565552828 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.343971401685280 -0.022217657525489 0.397166861561528 + 29 -0.666970026228811 1.154249906773735 -0.383818642605458 + 29 -0.469356028110214 -0.623420585703878 -0.286638655277486 + 29 0.757203084137801 -0.070731448466371 0.477730740656475 + 29 -0.502379014305127 -0.207403283581940 -0.415010415564117 + 29 -0.349031124807652 -0.120846065219599 -0.451101625300265 + 29 0.199323595881780 -0.419812825024548 -0.859212727762750 + 29 0.696274870916649 0.246536078513114 -0.690220838092602 + 29 0.229230363508737 -0.906791711591833 0.265884123456639 + 29 -0.908990494402855 -0.483548230348153 0.779293748082897 + 29 0.498170629436420 -0.009297411140970 0.726891508836174 + 29 0.185037116274866 0.445240927980633 -0.010721187166283 + 29 0.227715679953353 0.137677579218814 0.285465102892472 + 29 -0.625439065666065 -0.314562220685544 0.643434106617005 + 29 0.946187169905723 0.655506781268718 -0.501998586451302 + 29 -0.728787319643752 -0.678760507311675 -0.044234453559907 + 29 -0.068425433083507 0.610448036212847 -0.565711455734568 + 29 -0.479901781335139 -0.534035533426000 -0.142949554121843 + 29 0.317054661881251 -0.053079912951392 0.547863916837511 + 29 -0.664084693198331 0.012238375182209 0.461787992689571 + 29 -0.173246642455988 -0.427998690958023 0.215091936476183 + 29 0.597680857504365 0.086061332306126 -0.689826849149530 + 29 -1.025500442229870 -0.374991275994422 0.130662909691446 + 29 -0.374528057376712 0.819289454604028 -0.893893608040238 + 29 0.555330912162345 0.721390570957048 0.429770431858903 + 29 0.561948414475989 -0.537905095009207 -0.943588757068603 + 29 0.650596373339085 -0.617066228882367 -0.766808251191810 + 29 -0.686105999316895 0.053619165745714 0.730451418366824 + 29 0.239077223601408 0.557490072187835 -0.083996294232188 + 29 0.624385455306521 0.221979807751159 -0.613840989027889 + 29 0.495503641265743 -0.921474709064729 -0.792763541555931 + 29 0.364878596451751 -0.703718576820894 0.206420681687033 + 29 -0.315910144630967 -0.638640711332638 0.529575969802085 + 29 0.236548374026868 -0.879536240414296 0.500226782635884 + 29 0.419277642939288 0.106998000515614 -1.090568539313347 + 29 0.027224737972432 0.354776132323445 0.411577847834609 + 29 0.361717516879937 0.864901516174057 -0.484656775526344 + 29 -0.828967320457054 -1.075568750512694 0.183164374149186 + 29 0.397821452390373 0.278167111292123 0.468299247093042 + 29 0.544093646798300 -0.413787484276086 0.296741095478101 + 29 0.794020175891999 0.648969813813427 0.639953680607731 + 29 0.134726589707183 0.002754222698715 0.490030424269600 + 29 -0.385657823394695 0.041617350483205 0.188191904900171 + 29 -0.181269432607637 0.347195445057651 0.875320035155198 + 29 0.666654875034721 -0.598953879513292 0.103813509008273 + 29 -0.384280750530603 0.777309722876609 -0.250944605455321 + 29 -0.753847099130493 -0.374937635357464 0.382290852711243 + 29 0.775304693633971 -0.100956428263168 0.081698358693500 + 29 -0.530745442096299 0.253302750850584 -0.633957627899560 + 29 0.056779803062090 -0.478253779762307 0.789917016682101 + 29 -0.667434978375897 0.260616115169965 -0.933732106193085 + 29 -1.092801216456470 -0.144904343401075 0.273232788848065 + 29 0.571466265124192 0.420082504490157 -0.338505115156308 + 29 -0.437252191573988 -0.066033259749528 0.116024525965644 + 29 -0.888067181270735 -0.849347199144873 -0.338333036463437 + 29 0.248781105304336 0.957634416571883 0.765289656475661 + 29 0.554335657351910 -0.781374656119323 -0.107112962320933 + 29 0.752143620247728 0.078234790563778 0.179560949830047 + 29 -0.818725373965039 -0.460772807157569 -0.276115235814139 + 29 -0.829750846119310 0.594492431782031 -0.708732489606410 + 29 -0.507335338456456 0.445116557816507 0.827372731819327 + 29 0.466218573117482 -0.119012669016528 -0.536003597744844 + 29 0.171924482166718 0.518868941767995 0.310155019379169 + 29 -0.291734990350679 0.698877038877304 -0.849447880404031 + 29 0.815892601399388 -0.061993082539418 -0.940409070246660 + 29 0.293172901849973 0.154199323486658 0.883873407577624 + 29 -0.232087875259649 0.835508427977117 -0.287388788823431 + 29 -0.452631389373381 0.717684941112277 0.499812731235002 + 29 0.715199184693715 -0.525439787456074 -0.331728466187194 + 29 0.861002288536246 -0.689629430074505 -0.269519245069868 + 29 -0.507383962136754 0.295183025746962 0.714192236351975 + 29 0.148348197168475 0.938551689405361 0.803612386657010 + Velocity (bohr/fs) + 29 0.000507968713269 -0.000418267611616 -0.003861415248262 + 29 -0.007716280223134 -0.000508913417463 -0.005140846839982 + 29 -0.001372460390438 -0.008746109682417 -0.004491022471943 + 29 0.002213345265459 0.004758757509052 0.001766754886655 + 29 -0.014220172943513 -0.002683574234337 -0.004596358116634 + 29 0.001273822207242 -0.007221791156720 0.003473370039750 + 29 0.003394926838645 -0.005073949644345 -0.002323031763317 + 29 -0.000010907058682 -0.005937649546770 -0.004819861623923 + 29 -0.002624924784508 -0.011016570737661 0.008856862788915 + 29 -0.008346378818217 -0.009099842156932 0.006991830580422 + 29 -0.003525322382097 0.001680569043374 0.014753193751832 + 29 0.002694729215015 0.005809097075057 0.006656846747393 + 29 -0.000286320564874 -0.001477362012088 -0.002250402423354 + 29 -0.000709779177677 0.002930428874531 0.012905014586096 + 29 0.013213461703182 -0.002383138653831 -0.003562585612202 + 29 -0.002432998921983 -0.002860263418930 0.007469711208535 + 29 -0.004929527856511 0.005753711508833 0.000231053434869 + 29 -0.000621427407965 -0.000825302980817 -0.000796918849611 + 29 0.004987254135248 0.002032839350136 0.010600962309328 + 29 0.001452224990108 -0.006607084653520 0.005840993481544 + 29 0.000559912645467 -0.004597091910312 0.009546931299590 + 29 0.007387618440394 -0.004279068601158 0.005053584559465 + 29 -0.004594699375992 -0.009961340191120 0.007330896224397 + 29 0.001438719268824 0.011251590712908 -0.008248903470631 + 29 -0.000393319325933 0.005277403629903 0.007908834809169 + 29 0.001080523325150 -0.001930386554713 -0.010572167025710 + 29 0.001374891461254 0.005934344221773 -0.001831043221671 + 29 -0.002621379238032 -0.004757419197935 0.009920316652785 + 29 0.007986202157428 0.008599543599275 -0.003717939552675 + 29 0.004149469161046 0.004931914083775 -0.000624109491369 + 29 0.007912887625970 -0.000472617941988 -0.012022551380469 + 29 0.007039869500510 -0.003499811373375 -0.004849603696000 + 29 -0.000695197438533 -0.008443224790406 0.005826667589939 + 29 -0.000044951952784 -0.002390775682703 0.006124530035997 + 29 0.001889120282864 -0.003741201585580 -0.009082967792633 + 29 -0.000669122384685 0.001727032372555 0.001148839004785 + 29 0.009049345504695 -0.001573151643053 0.002518680434985 + 29 -0.001467288782745 -0.000891794206906 -0.000199975050062 + 29 -0.000657163757194 -0.000276697034436 0.013764429720845 + 29 -0.003357783148456 -0.003762548629875 0.021549813653148 + 29 -0.000167738383036 0.005063470069363 0.012003062873378 + 29 0.003753662130543 -0.003840693618741 0.003785451192578 + 29 0.001367726662991 -0.000946629149832 0.011538331926149 + 29 -0.001323029842201 0.005874476365993 0.002060351454804 + 29 0.001027424647221 -0.006531825191449 0.015325756234614 + 29 0.003327084281000 -0.001242043990401 0.002930514977825 + 29 0.000092169415834 -0.001863379171199 0.010252403373272 + 29 0.008848059283869 0.000054131345316 0.008873540391774 + 29 0.000296675098767 0.000973079450801 -0.006066609457904 + 29 0.004094523023144 -0.006973187633488 -0.002750864635218 + 29 -0.010428016849243 0.004823791136376 -0.004378807046409 + 29 -0.006479112327978 -0.002686771876770 -0.004714633029698 + 29 0.006020948991320 0.004510296828093 -0.004425757575727 + 29 -0.006375049319562 0.008339776482427 0.001313450854696 + 29 -0.003439524233136 -0.001590885422109 -0.003325394654197 + 29 0.009951294934444 0.007606738867977 -0.002530928889330 + 29 0.007136972278550 0.004059890088840 -0.003753852930586 + 29 0.007522160373065 0.001003305322353 0.010601266374497 + 29 -0.007502978660274 -0.005242584574677 0.006378455341751 + 29 -0.001808597376073 0.003933120875541 -0.003218852742950 + 29 0.002105780505828 0.007973647995403 0.002116852360701 + 29 0.000264753848112 -0.004137600639447 -0.011026722834068 + 29 -0.003419030959858 0.001083006016360 0.002594879935044 + 29 0.003505909273165 0.007279294419673 -0.000618541308734 + 29 0.002713579411666 -0.001338212095549 -0.002252735181162 + 29 -0.003737831853910 0.007510242486839 0.005198055326596 + 29 -0.003329683165164 0.001172880197894 -0.004924999158715 + 29 0.003669476868540 -0.000384309672966 0.007150014813052 + 29 0.001360697975514 -0.001752115091977 -0.002659014327557 + 29 -0.003932732072509 -0.004843548034800 -0.000848261900997 + 29 0.001757829955586 0.003011491575958 0.004811840942942 + 29 -0.003025275961644 -0.006502498557808 -0.001208604315390 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459088E+06 + 29 0.1661550657E+03 -0.1678838020E+04 0.1899674737E+02 + 29 0.1662646421E+03 -0.1678749924E+04 0.1899971375E+02 + 29 0.1661839879E+03 -0.1678635626E+04 0.1899940949E+02 + 29 0.1662161945E+03 -0.1678374749E+04 0.1900167242E+02 + 29 0.1662415040E+03 -0.1678422574E+04 0.1900056350E+02 + 29 0.1663016871E+03 -0.1678123577E+04 0.1900469291E+02 + 29 0.1661775011E+03 -0.1678706908E+04 0.1900273752E+02 + 29 0.1662014490E+03 -0.1679067393E+04 0.1899260355E+02 + 29 0.1662859153E+03 -0.1678575964E+04 0.1899989285E+02 + 29 0.1662021761E+03 -0.1679266017E+04 0.1899318880E+02 + 29 0.1662381081E+03 -0.1678220453E+04 0.1900242686E+02 + 29 0.1662863723E+03 -0.1678522157E+04 0.1900218026E+02 + 29 0.1661885158E+03 -0.1678377208E+04 0.1900005427E+02 + 29 0.1662754783E+03 -0.1678200060E+04 0.1900341570E+02 + 29 0.1662611350E+03 -0.1678749081E+04 0.1899724719E+02 + 29 0.1662868431E+03 -0.1678288414E+04 0.1900273808E+02 + 29 0.1662902652E+03 -0.1678437499E+04 0.1900121794E+02 + 29 0.1661337333E+03 -0.1678761699E+04 0.1900217900E+02 + 29 0.1661900787E+03 -0.1678782756E+04 0.1899656792E+02 + 29 0.1662469044E+03 -0.1678514439E+04 0.1899673401E+02 + 29 0.1662220598E+03 -0.1678409614E+04 0.1899907508E+02 + 29 0.1662683217E+03 -0.1678874750E+04 0.1899625984E+02 + 29 0.1662132721E+03 -0.1678946385E+04 0.1899836994E+02 + 29 0.1661944811E+03 -0.1678528487E+04 0.1900005931E+02 + 29 0.1661799393E+03 -0.1679242963E+04 0.1899130028E+02 + 29 0.1663118765E+03 -0.1678045914E+04 0.1900512547E+02 + 29 0.1662902799E+03 -0.1678163537E+04 0.1900056900E+02 + 29 0.1662893175E+03 -0.1678622936E+04 0.1899877858E+02 + 29 0.1662832574E+03 -0.1677974903E+04 0.1900686880E+02 + 29 0.1661523143E+03 -0.1678759588E+04 0.1899485262E+02 + 29 0.1663108290E+03 -0.1678210715E+04 0.1900241625E+02 + 29 0.1661562167E+03 -0.1678605791E+04 0.1900017493E+02 + 29 0.1661673032E+03 -0.1678604760E+04 0.1900088625E+02 + 29 0.1663291848E+03 -0.1678146708E+04 0.1900799436E+02 + 29 0.1662557090E+03 -0.1678526902E+04 0.1899704425E+02 + 29 0.1661950907E+03 -0.1678574206E+04 0.1899662477E+02 + 29 0.1663462267E+03 -0.1678540317E+04 0.1899822768E+02 + 29 0.1663620081E+03 -0.1678350977E+04 0.1900265997E+02 + 29 0.1662063016E+03 -0.1678467686E+04 0.1899645485E+02 + 29 0.1661992112E+03 -0.1678500673E+04 0.1900010237E+02 + 29 0.1662183207E+03 -0.1678532448E+04 0.1900351085E+02 + 29 0.1662234967E+03 -0.1678467661E+04 0.1899857225E+02 + 29 0.1662008079E+03 -0.1678481297E+04 0.1899765836E+02 + 29 0.1662922573E+03 -0.1678227153E+04 0.1900284781E+02 + 29 0.1662038343E+03 -0.1678676495E+04 0.1899738831E+02 + 29 0.1662663485E+03 -0.1678426529E+04 0.1900080212E+02 + 29 0.1662224382E+03 -0.1678397643E+04 0.1900126427E+02 + 29 0.1661529177E+03 -0.1678966674E+04 0.1899477993E+02 + 29 0.1663063307E+03 -0.1677907771E+04 0.1900316946E+02 + 29 0.1662702469E+03 -0.1678456944E+04 0.1899937695E+02 + 29 0.1663546890E+03 -0.1678336141E+04 0.1899985095E+02 + 29 0.1663383885E+03 -0.1677992169E+04 0.1900448433E+02 + 29 0.1662891611E+03 -0.1678252762E+04 0.1900008026E+02 + 29 0.1661640655E+03 -0.1678535957E+04 0.1899952640E+02 + 29 0.1661974309E+03 -0.1678457444E+04 0.1899970207E+02 + 29 0.1662852577E+03 -0.1678110138E+04 0.1900391118E+02 + 29 0.1662978902E+03 -0.1678166759E+04 0.1900148443E+02 + 29 0.1661500740E+03 -0.1678571313E+04 0.1899832910E+02 + 29 0.1662132833E+03 -0.1678821037E+04 0.1899796519E+02 + 29 0.1661832732E+03 -0.1678473752E+04 0.1900192289E+02 + 29 0.1662325622E+03 -0.1678413845E+04 0.1899957951E+02 + 29 0.1661839071E+03 -0.1678696306E+04 0.1899643194E+02 + 29 0.1662415683E+03 -0.1678247117E+04 0.1900513937E+02 + 29 0.1662529406E+03 -0.1678641703E+04 0.1899760564E+02 + 29 0.1662686308E+03 -0.1678392662E+04 0.1900100858E+02 + 29 0.1662533879E+03 -0.1678444366E+04 0.1899830814E+02 + 29 0.1662600096E+03 -0.1677922036E+04 0.1900593720E+02 + 29 0.1662225882E+03 -0.1678369555E+04 0.1899903769E+02 + 29 0.1662050700E+03 -0.1678678775E+04 0.1899809303E+02 + 29 0.1662803739E+03 -0.1678033476E+04 0.1900535708E+02 + 29 0.1662822613E+03 -0.1678565246E+04 0.1899846448E+02 + 29 0.1662262698E+03 -0.1678488238E+04 0.1899854031E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4900000000E+02, Etot,Ep,Ek (eV) = -0.3576710967E+06 -0.3576764288E+06 0.5332094419E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4900000000E+02 0.57293E+03 0.50000E+03 0.58363E+03 0.10000E+03 0.28598E+05 + TOTAL MOMENTUM + 0.19735E+01 -0.18630E+01 0.83116E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1011161925E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.719170E+03 -0.293946E+01 0.514981E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.293944E+01 0.720535E+03 -0.328223E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.515012E+00 -0.328220E+00 0.720205E+03 + Pressure Internal(Hartree/bohr^3) + -0.4581757257E-02 0.1872693038E-04 -0.3280986227E-05 + 0.1872693038E-04 -0.4590455228E-02 0.2091063825E-05 + -0.3280986227E-05 0.2091063825E-05 -0.4588348895E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997134085533175 0.997971881218882 0.002826861685407 1 1 1 + 29 0.155029885074190 0.175667406837772 0.983460932797354 1 1 1 + 29 0.156808921882277 0.985690532520048 0.243537035829394 1 1 1 + 29 0.009630987103141 0.166002456435778 0.263245035786372 1 1 1 + 29 0.977855629469512 0.999393748430194 0.478159746937646 1 1 1 + 29 0.162225274632633 0.154266294860099 0.499704677157689 1 1 1 + 29 0.176651173474821 0.990642863749231 0.734199607266842 1 1 1 + 29 0.005147861297578 0.162796832536249 0.729971812265869 1 1 1 + 29 0.994689584523340 0.315072085601052 0.016316239437254 1 1 1 + 29 0.148238354181670 0.482393522066820 0.023952334382209 1 1 1 + 29 0.171958742186145 0.335662967451452 0.286635722389404 1 1 1 + 29 0.007380864841663 0.513145694202620 0.264125212486825 1 1 1 + 29 0.001425494542002 0.333845263508041 0.508060843068378 1 1 1 + 29 0.161223121047370 0.498739874803678 0.529849273302069 1 1 1 + 29 0.189475552890940 0.333138968075251 0.736824679593507 1 1 1 + 29 0.989013854290073 0.487534613999057 0.761680994824919 1 1 1 + 29 0.993497421527805 0.681068064195930 0.993010706926634 1 1 1 + 29 0.160777971904659 0.825951293150166 0.994068600657263 1 1 1 + 29 0.175789034162464 0.667487439475275 0.278627753568567 1 1 1 + 29 0.995840274013620 0.824961011029467 0.266508675937883 1 1 1 + 29 0.996883199621602 0.658639258156745 0.521681623934287 1 1 1 + 29 0.183584310917332 0.830734357793291 0.502712304656688 1 1 1 + 29 0.151765730908343 0.652661753169935 0.771203156132875 1 1 1 + 29 0.998692939060582 0.850631815520702 0.725088985047445 1 1 1 + 29 0.337419824110635 0.014837505679102 0.018141219363107 1 1 1 + 29 0.508865670258678 0.157655337409714 0.967884378779931 1 1 1 + 29 0.508701618995100 0.997241187646266 0.236154764165513 1 1 1 + 29 0.322391731770940 0.165789722068229 0.274509513123162 1 1 1 + 29 0.344597297025178 0.009370078685863 0.495505062237946 1 1 1 + 29 0.513499869701136 0.176708984112291 0.492325279172332 1 1 1 + 29 0.515574361642678 0.993341444393892 0.718782043213939 1 1 1 + 29 0.343285951700375 0.154669561364057 0.747240256888584 1 1 1 + 29 0.325733982502318 0.314383948261049 0.021904010237783 1 1 1 + 29 0.501670402142547 0.492617697705809 0.018113703145654 1 1 1 + 29 0.506866790788471 0.328551749154351 0.221260065724599 1 1 1 + 29 0.331354131829892 0.503726511424487 0.260133450062275 1 1 1 + 29 0.347170449745489 0.340034195726847 0.496175743870902 1 1 1 + 29 0.491609507415874 0.488682663075693 0.509833599630127 1 1 1 + 29 0.505081282316778 0.339127422521045 0.773844673091616 1 1 1 + 29 0.336659110185031 0.493465764992777 0.792298041279758 1 1 1 + 29 0.341354473063285 0.678648141085295 0.031492718442003 1 1 1 + 29 0.508049122828307 0.829602602841677 0.019634690744773 1 1 1 + 29 0.495391001619323 0.667695963017916 0.273476293511207 1 1 1 + 29 0.334431084792743 0.843461500803347 0.267460838601038 1 1 1 + 29 0.340790070800411 0.653080584635790 0.531042295160751 1 1 1 + 29 0.498074711116842 0.838825949150925 0.497452913222888 1 1 1 + 29 0.492058433763071 0.658012789419520 0.776485598532951 1 1 1 + 29 0.350792279153020 0.834723791577131 0.766674734136185 1 1 1 + 29 0.659856260929544 0.003044331464079 0.977778207984547 1 1 1 + 29 0.837063256005591 0.156854534754093 0.005439057746030 1 1 1 + 29 0.818389537081745 0.009449431602370 0.229888394506117 1 1 1 + 29 0.650358929129297 0.164240373263902 0.239449695273053 1 1 1 + 29 0.677728296895425 0.009446797101242 0.487803832924986 1 1 1 + 29 0.824597321166927 0.174943743206195 0.503191145042682 1 1 1 + 29 0.819699428239443 0.989609867574303 0.739298324684039 1 1 1 + 29 0.677926468010391 0.182959513471282 0.757755429458792 1 1 1 + 29 0.680818161509916 0.330376190311009 0.996914724272410 1 1 1 + 29 0.850128152475573 0.499035507944612 0.022820376649392 1 1 1 + 29 0.815581079601158 0.321602471721765 0.251661869225160 1 1 1 + 29 0.658190768411335 0.508841170908588 0.235138228220502 1 1 1 + 29 0.660733515377836 0.347758787881580 0.517522936033383 1 1 1 + 29 0.838143082549349 0.494785333986123 0.476857617829434 1 1 1 + 29 0.835657954589442 0.342229794132386 0.757836923696851 1 1 1 + 29 0.666888144946399 0.513785306160695 0.735481404495807 1 1 1 + 29 0.677359993024151 0.664328850137434 0.985164492513580 1 1 1 + 29 0.831574178548560 0.842859790840379 0.019439969180079 1 1 1 + 29 0.827751530909585 0.675877084925345 0.239630204741264 1 1 1 + 29 0.663246525831831 0.840294713359902 0.269089378464146 1 1 1 + 29 0.676904380442406 0.658644354937235 0.491869041342573 1 1 1 + 29 0.837334822917130 0.819149197003576 0.497113233363921 1 1 1 + 29 0.832171530833175 0.674562569619930 0.766531483791732 1 1 1 + 29 0.665104992743577 0.834154341926525 0.759734220056137 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002865914466826 -0.002028118781119 0.002826861685406 1 1 1 + 29 0.155029885074190 0.175667406837772 -0.016539067202645 1 1 1 + 29 0.156808921882278 -0.014309467479952 0.243537035829394 1 1 1 + 29 0.009630987103141 0.166002456435778 0.263245035786373 1 1 1 + 29 -0.022144370530488 -0.000606251569807 0.478159746937645 1 1 1 + 29 0.162225274632633 0.154266294860100 0.499704677157690 1 1 1 + 29 0.176651173474821 -0.009357136250770 0.734199607266843 1 1 1 + 29 0.005147861297578 0.162796832536250 0.729971812265869 1 1 1 + 29 -0.005310415476659 0.315072085601053 0.016316239437254 1 1 1 + 29 0.148238354181670 0.482393522066821 0.023952334382209 1 1 1 + 29 0.171958742186144 0.335662967451452 0.286635722389405 1 1 1 + 29 0.007380864841663 0.513145694202621 0.264125212486825 1 1 1 + 29 0.001425494542001 0.333845263508041 0.508060843068377 1 1 1 + 29 0.161223121047369 0.498739874803678 0.529849273302068 1 1 1 + 29 0.189475552890940 0.333138968075251 0.736824679593506 1 1 1 + 29 -0.010986145709927 0.487534613999056 0.761680994824920 1 1 1 + 29 -0.006502578472195 0.681068064195929 -0.006989293073366 1 1 1 + 29 0.160777971904660 0.825951293150166 -0.005931399342737 1 1 1 + 29 0.175789034162464 0.667487439475275 0.278627753568568 1 1 1 + 29 -0.004159725986380 0.824961011029467 0.266508675937883 1 1 1 + 29 -0.003116800378398 0.658639258156744 0.521681623934286 1 1 1 + 29 0.183584310917332 0.830734357793291 0.502712304656688 1 1 1 + 29 0.151765730908343 0.652661753169935 0.771203156132875 1 1 1 + 29 -0.001307060939417 0.850631815520702 0.725088985047445 1 1 1 + 29 0.337419824110634 0.014837505679103 0.018141219363107 1 1 1 + 29 0.508865670258678 0.157655337409715 -0.032115621220069 1 1 1 + 29 0.508701618995099 -0.002758812353734 0.236154764165513 1 1 1 + 29 0.322391731770940 0.165789722068230 0.274509513123162 1 1 1 + 29 0.344597297025178 0.009370078685863 0.495505062237946 1 1 1 + 29 0.513499869701136 0.176708984112291 0.492325279172332 1 1 1 + 29 0.515574361642678 -0.006658555606108 0.718782043213939 1 1 1 + 29 0.343285951700375 0.154669561364057 0.747240256888585 1 1 1 + 29 0.325733982502319 0.314383948261049 0.021904010237784 1 1 1 + 29 0.501670402142546 0.492617697705809 0.018113703145654 1 1 1 + 29 0.506866790788471 0.328551749154351 0.221260065724599 1 1 1 + 29 0.331354131829892 0.503726511424487 0.260133450062275 1 1 1 + 29 0.347170449745489 0.340034195726846 0.496175743870902 1 1 1 + 29 0.491609507415874 0.488682663075692 0.509833599630127 1 1 1 + 29 0.505081282316778 0.339127422521044 0.773844673091616 1 1 1 + 29 0.336659110185031 0.493465764992777 0.792298041279759 1 1 1 + 29 0.341354473063285 0.678648141085295 0.031492718442003 1 1 1 + 29 0.508049122828308 0.829602602841676 0.019634690744773 1 1 1 + 29 0.495391001619324 0.667695963017916 0.273476293511207 1 1 1 + 29 0.334431084792744 0.843461500803348 0.267460838601037 1 1 1 + 29 0.340790070800410 0.653080584635789 0.531042295160751 1 1 1 + 29 0.498074711116843 0.838825949150925 0.497452913222888 1 1 1 + 29 0.492058433763071 0.658012789419520 0.776485598532950 1 1 1 + 29 0.350792279153020 0.834723791577131 0.766674734136185 1 1 1 + 29 0.659856260929544 0.003044331464078 -0.022221792015453 1 1 1 + 29 0.837063256005591 0.156854534754093 0.005439057746030 1 1 1 + 29 0.818389537081745 0.009449431602369 0.229888394506117 1 1 1 + 29 0.650358929129297 0.164240373263901 0.239449695273053 1 1 1 + 29 0.677728296895424 0.009446797101242 0.487803832924987 1 1 1 + 29 0.824597321166927 0.174943743206195 0.503191145042683 1 1 1 + 29 0.819699428239444 -0.010390132425696 0.739298324684039 1 1 1 + 29 0.677926468010391 0.182959513471282 0.757755429458792 1 1 1 + 29 0.680818161509917 0.330376190311010 -0.003085275727590 1 1 1 + 29 0.850128152475574 0.499035507944612 0.022820376649391 1 1 1 + 29 0.815581079601158 0.321602471721765 0.251661869225159 1 1 1 + 29 0.658190768411335 0.508841170908588 0.235138228220502 1 1 1 + 29 0.660733515377836 0.347758787881580 0.517522936033383 1 1 1 + 29 0.838143082549348 0.494785333986123 0.476857617829433 1 1 1 + 29 0.835657954589442 0.342229794132386 0.757836923696852 1 1 1 + 29 0.666888144946400 0.513785306160696 0.735481404495807 1 1 1 + 29 0.677359993024151 0.664328850137433 -0.014835507486420 1 1 1 + 29 0.831574178548560 0.842859790840379 0.019439969180080 1 1 1 + 29 0.827751530909586 0.675877084925345 0.239630204741265 1 1 1 + 29 0.663246525831829 0.840294713359902 0.269089378464146 1 1 1 + 29 0.676904380442405 0.658644354937235 0.491869041342573 1 1 1 + 29 0.837334822917130 0.819149197003577 0.497113233363922 1 1 1 + 29 0.832171530833176 0.674562569619930 0.766531483791732 1 1 1 + 29 0.665104992743577 0.834154341926525 0.759734220056136 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.342215759295497 -0.016893943959571 0.381095460244291 + 29 -0.696354875587920 1.159613704377657 -0.382617401663081 + 29 -0.445525818449550 -0.645830150952507 -0.315156011266824 + 29 0.753198529606226 -0.030894741255155 0.460414602189411 + 29 -0.509536531552328 -0.237060256014229 -0.385922954576842 + 29 -0.328715161544870 -0.115652482508156 -0.445142284935697 + 29 0.179946367642144 -0.431394295416776 -0.865655504886584 + 29 0.709233864648128 0.240086856052220 -0.689288500395775 + 29 0.250053482910219 -0.951098455801530 0.296546851573419 + 29 -0.920659215162679 -0.484455823485774 0.781160311740568 + 29 0.458600365036545 -0.011720795334199 0.741834705688500 + 29 0.169602978962203 0.441889147355816 -0.015492183789626 + 29 0.233024684550105 0.127859954832166 0.248591116632533 + 29 -0.631172892429178 -0.293655777394180 0.671192786740110 + 29 0.969449468957536 0.672314975691032 -0.505941468451290 + 29 -0.716460840310424 -0.665775749731327 -0.034352197404675 + 29 -0.081563391619937 0.604654488050611 -0.571022314150014 + 29 -0.478819652150737 -0.525234308104161 -0.133807724744815 + 29 0.324337486605853 -0.043371008316122 0.554850013602345 + 29 -0.661557038426496 0.010259279406337 0.464226008371820 + 29 -0.160507358708474 -0.445916175606534 0.221097961893899 + 29 0.590897337535222 0.068409670529640 -0.692760088295392 + 29 -1.040742167035086 -0.400416769514575 0.112488229624273 + 29 -0.375837011599745 0.849646269807555 -0.906681782455636 + 29 0.556719356391376 0.712902512558686 0.452170494210445 + 29 0.551591338322376 -0.516261488075681 -0.961115083836590 + 29 0.647267729172060 -0.576999431087340 -0.768156394061519 + 29 -0.681967194968792 0.013632956413997 0.763127384125795 + 29 0.244289213287948 0.610058617493857 -0.103186687714491 + 29 0.607859736327596 0.216345354213142 -0.615267583409899 + 29 0.494558088699623 -0.930053622757574 -0.813916604381277 + 29 0.380833723206167 -0.702776004368778 0.190409435472336 + 29 -0.292412221098917 -0.627819232611514 0.519307917746964 + 29 0.238247504126967 -0.904167786613667 0.502341280609113 + 29 0.418789770923102 0.111730972780249 -1.104263005796674 + 29 0.034139236921402 0.366509086764919 0.398992749705192 + 29 0.376474309469298 0.863205683265702 -0.465706463886829 + 29 -0.843656104586386 -1.075667729358008 0.155746951194744 + 29 0.386786720252641 0.251363331612629 0.514896609117748 + 29 0.529487756414330 -0.433352700133367 0.319432956129733 + 29 0.787893861985570 0.657832696963608 0.655239631156544 + 29 0.124831458945520 -0.008661219552731 0.463946253940649 + 29 -0.364713439872669 0.028393076843656 0.209441915535030 + 29 -0.207676876368914 0.352770230446968 0.868510731120546 + 29 0.669812317902716 -0.603553852982554 0.116781070651217 + 29 -0.363905875004066 0.778763822719348 -0.232264791344745 + 29 -0.746994214240756 -0.359352272967957 0.386113896674455 + 29 0.788034606624536 -0.110640089781671 0.092518343435802 + 29 -0.511810588059365 0.256101371866093 -0.625421822310082 + 29 0.075067093772245 -0.507497732139848 0.795596755858384 + 29 -0.699104027398350 0.261817598609708 -0.943859078061724 + 29 -1.108980473165095 -0.163927969755941 0.286061230193231 + 29 0.584251226045460 0.424717334393518 -0.347450866908372 + 29 -0.465616583291391 -0.044373829437781 0.120754604713162 + 29 -0.881440084438700 -0.845334851593343 -0.344640313290197 + 29 0.287168479664908 0.977100522715264 0.750105621064226 + 29 0.558985849820703 -0.777489715926016 -0.135439232650935 + 29 0.757378720305032 0.099004799919459 0.189934689399973 + 29 -0.823529334216483 -0.460542970996360 -0.237760206521752 + 29 -0.840591649439370 0.608565519826220 -0.717064786422992 + 29 -0.476132914826309 0.451418985792681 0.814294959189039 + 29 0.466126354973379 -0.136293210933062 -0.560942995038754 + 29 0.131198973196170 0.496077594791080 0.318392194208339 + 29 -0.284010862875881 0.718506096203777 -0.845449326712953 + 29 0.819370733880109 -0.063669457663347 -0.956012178385431 + 29 0.285565002884849 0.173481008698729 0.894776546971345 + 29 -0.240342572384264 0.831354089501988 -0.302533824211125 + 29 -0.416849784447188 0.707589103235325 0.512167294600655 + 29 0.708578404760089 -0.518720452460906 -0.344422759425959 + 29 0.846314696033540 -0.683024821061506 -0.280453220991007 + 29 -0.510590331346153 0.291997254814995 0.727127522707400 + 29 0.140814088054226 0.926980219669317 0.797889897229736 + Velocity (bohr/fs) + 29 0.000553691343556 -0.000373346268867 -0.003602425511215 + 29 -0.006799845593278 -0.000777011845521 -0.004549675635873 + 29 -0.001117557853388 -0.007745092233484 -0.003983839056093 + 29 0.001797486182871 0.004322382629487 0.001471365362672 + 29 -0.012736381480905 -0.002368911687062 -0.004051990448958 + 29 0.001245927533077 -0.006506154889951 0.003267221734665 + 29 0.003021867861733 -0.004477521911312 -0.001867481792843 + 29 -0.000201975122654 -0.005442350115188 -0.004175268708635 + 29 -0.002442066134917 -0.009720273281227 0.007941971765548 + 29 -0.007306589768987 -0.008106528552382 0.006116999098929 + 29 -0.003322531075280 0.001524429418098 0.013156533549299 + 29 0.002391287961692 0.005138201232620 0.006030571026990 + 29 -0.000322201843333 -0.001373869514055 -0.002110466482242 + 29 -0.000470871817018 0.002736286269075 0.011504287424866 + 29 0.011701405916756 -0.002339132583653 -0.003087738621283 + 29 -0.002005261567024 -0.002405864045305 0.006773681961478 + 29 -0.004442605134550 0.005043230006558 0.000364556425582 + 29 -0.000431594373554 -0.000602437010010 -0.000683689641411 + 29 0.004427706154447 0.001853678445215 0.009447203824784 + 29 0.001496002283173 -0.005985009478745 0.005161765139984 + 29 0.000552551092846 -0.004042679954094 0.008584001469086 + 29 0.006526164952982 -0.003895303641133 0.004764390973749 + 29 -0.003877550567623 -0.008912836598782 0.006604027385608 + 29 0.001405147624892 0.009958881742306 -0.007222311135022 + 29 -0.000508095363931 0.004582031287290 0.007039974917846 + 29 0.000826091455822 -0.001603657124692 -0.009311519892083 + 29 0.001067414211533 0.005536048357197 -0.001447999658152 + 29 -0.002186365694722 -0.004316472818293 0.008777537537915 + 29 0.007164497693075 0.007626294244659 -0.003340571496644 + 29 0.003588435089169 0.004405356768759 -0.000397067104849 + 29 0.007028866687373 -0.000174839225896 -0.010665404420673 + 29 0.006271848746916 -0.002976430911039 -0.004444980570105 + 29 -0.000546275752741 -0.007471247183194 0.005132001306789 + 29 -0.000105592139905 -0.001920774435672 0.005408010848092 + 29 0.001595831077372 -0.003417111160416 -0.007923572273548 + 29 -0.000614198283346 0.001465041010241 0.000929352008340 + 29 0.008092219739462 -0.001660494668088 0.002410259929443 + 29 -0.001099848262920 -0.000513390738899 -0.000227375009305 + 29 -0.000702221672820 -0.000322890863306 0.012327685143144 + 29 -0.003186809335093 -0.003290759079464 0.019426593780216 + 29 -0.000368077824626 0.004405764693082 0.010690332822379 + 29 0.003363022096922 -0.003476486975270 0.003296892602009 + 29 0.001340873054158 -0.000866629641075 0.010392249178955 + 29 -0.001144687380850 0.005222975438904 0.001627064073688 + 29 0.000747547925179 -0.005749441430527 0.013845511545726 + 29 0.003114541305405 -0.001337202842042 0.002719278482460 + 29 0.000288578313324 -0.001586709492165 0.009177317109605 + 29 0.007797200545981 0.000077929817743 0.008010131147841 + 29 0.000411097202020 0.000811384888317 -0.005320470515940 + 29 0.003689086483292 -0.006178668468244 -0.002707285468617 + 29 -0.009254563444647 0.004295968548022 -0.003707869793075 + 29 -0.005565138854238 -0.002390344381127 -0.004344985581355 + 29 0.005293298515678 0.003968076602539 -0.003913246525790 + 29 -0.005648453016103 0.007565772382788 0.001156812422638 + 29 -0.002872232710661 -0.001208735521248 -0.002917405555680 + 29 0.008936470159269 0.006622570491350 -0.002498576081223 + 29 0.006309520289001 0.003888811017686 -0.003365519145044 + 29 0.006604111242872 0.000884149942718 0.009547692858294 + 29 -0.006568603067483 -0.004620618709104 0.005845172463149 + 29 -0.001409174620722 0.003396546487493 -0.002719417838780 + 29 0.002040952503285 0.007096660858984 0.001692182264375 + 29 0.000112273652834 -0.003711214229034 -0.009833467939333 + 29 -0.003136958466549 0.000841814618972 0.002263449558147 + 29 0.003252877601051 0.006396818082549 -0.000328363394787 + 29 0.002233323435457 -0.001194417831898 -0.001780389270215 + 29 -0.003463265041279 0.006754851080327 0.004463125267705 + 29 -0.002950064570891 0.000834083452370 -0.004378376306120 + 29 0.003441115461421 -0.000542748529220 0.006335179766050 + 29 0.001037354267430 -0.001443621008949 -0.002315009321969 + 29 -0.003793974445942 -0.004197650884930 -0.000692832602446 + 29 0.001730640553892 0.002646296068749 0.004159558895227 + 29 -0.002778551670395 -0.006142218668409 -0.001313136209685 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459085E+06 + 29 0.1661561552E+03 -0.1678826906E+04 0.1899658315E+02 + 29 0.1662679448E+03 -0.1678766212E+04 0.1899973205E+02 + 29 0.1661849444E+03 -0.1678652472E+04 0.1899938853E+02 + 29 0.1662165449E+03 -0.1678374665E+04 0.1900168448E+02 + 29 0.1662425355E+03 -0.1678450009E+04 0.1900069996E+02 + 29 0.1663039259E+03 -0.1678117787E+04 0.1900474227E+02 + 29 0.1661790588E+03 -0.1678712456E+04 0.1900287076E+02 + 29 0.1662034774E+03 -0.1679087585E+04 0.1899246791E+02 + 29 0.1662931093E+03 -0.1678584453E+04 0.1900002811E+02 + 29 0.1662041092E+03 -0.1679253250E+04 0.1899305098E+02 + 29 0.1662377456E+03 -0.1678238681E+04 0.1900251404E+02 + 29 0.1662917731E+03 -0.1678515642E+04 0.1900228106E+02 + 29 0.1661882073E+03 -0.1678369102E+04 0.1899990897E+02 + 29 0.1662788684E+03 -0.1678146895E+04 0.1900320103E+02 + 29 0.1662661050E+03 -0.1678788986E+04 0.1899735885E+02 + 29 0.1662871019E+03 -0.1678302869E+04 0.1900277946E+02 + 29 0.1662934249E+03 -0.1678447006E+04 0.1900127378E+02 + 29 0.1661343213E+03 -0.1678764155E+04 0.1900220221E+02 + 29 0.1661929828E+03 -0.1678789782E+04 0.1899659236E+02 + 29 0.1662471871E+03 -0.1678516299E+04 0.1899649619E+02 + 29 0.1662229119E+03 -0.1678406139E+04 0.1899900758E+02 + 29 0.1662717522E+03 -0.1678880225E+04 0.1899621121E+02 + 29 0.1662178784E+03 -0.1678940396E+04 0.1899850169E+02 + 29 0.1661983008E+03 -0.1678549945E+04 0.1900010884E+02 + 29 0.1661816615E+03 -0.1679251728E+04 0.1899120341E+02 + 29 0.1663158239E+03 -0.1678045851E+04 0.1900536928E+02 + 29 0.1662891938E+03 -0.1678143592E+04 0.1900031965E+02 + 29 0.1662968140E+03 -0.1678631236E+04 0.1899899684E+02 + 29 0.1662904154E+03 -0.1677951590E+04 0.1900693993E+02 + 29 0.1661537131E+03 -0.1678775210E+04 0.1899485976E+02 + 29 0.1663141632E+03 -0.1678174139E+04 0.1900233331E+02 + 29 0.1661579818E+03 -0.1678598023E+04 0.1900024876E+02 + 29 0.1661662855E+03 -0.1678607279E+04 0.1900087284E+02 + 29 0.1663380313E+03 -0.1678151778E+04 0.1900832595E+02 + 29 0.1662593417E+03 -0.1678507296E+04 0.1899676930E+02 + 29 0.1661945054E+03 -0.1678595125E+04 0.1899651553E+02 + 29 0.1663500641E+03 -0.1678561530E+04 0.1899836105E+02 + 29 0.1663638733E+03 -0.1678375947E+04 0.1900272974E+02 + 29 0.1662070656E+03 -0.1678468736E+04 0.1899620854E+02 + 29 0.1662019184E+03 -0.1678528202E+04 0.1900025880E+02 + 29 0.1662199697E+03 -0.1678517892E+04 0.1900354887E+02 + 29 0.1662229318E+03 -0.1678474344E+04 0.1899845405E+02 + 29 0.1662019351E+03 -0.1678497976E+04 0.1899770982E+02 + 29 0.1662941097E+03 -0.1678217051E+04 0.1900283947E+02 + 29 0.1662055219E+03 -0.1678720094E+04 0.1899754671E+02 + 29 0.1662679914E+03 -0.1678424922E+04 0.1900073385E+02 + 29 0.1662239057E+03 -0.1678378376E+04 0.1900125005E+02 + 29 0.1661541342E+03 -0.1678993387E+04 0.1899475673E+02 + 29 0.1663059651E+03 -0.1677896261E+04 0.1900316818E+02 + 29 0.1662742285E+03 -0.1678453094E+04 0.1899935118E+02 + 29 0.1663631742E+03 -0.1678314160E+04 0.1899992082E+02 + 29 0.1663440454E+03 -0.1677976804E+04 0.1900457351E+02 + 29 0.1662950523E+03 -0.1678228535E+04 0.1899999540E+02 + 29 0.1661697895E+03 -0.1678526030E+04 0.1899963770E+02 + 29 0.1661987499E+03 -0.1678461469E+04 0.1899975010E+02 + 29 0.1662889719E+03 -0.1678067461E+04 0.1900381868E+02 + 29 0.1662995664E+03 -0.1678169198E+04 0.1900143997E+02 + 29 0.1661510261E+03 -0.1678567457E+04 0.1899823857E+02 + 29 0.1662161854E+03 -0.1678816635E+04 0.1899795519E+02 + 29 0.1661861897E+03 -0.1678476435E+04 0.1900199981E+02 + 29 0.1662335233E+03 -0.1678422739E+04 0.1899965795E+02 + 29 0.1661865195E+03 -0.1678695858E+04 0.1899627425E+02 + 29 0.1662443927E+03 -0.1678224000E+04 0.1900517373E+02 + 29 0.1662545277E+03 -0.1678654217E+04 0.1899756048E+02 + 29 0.1662741031E+03 -0.1678395609E+04 0.1900116069E+02 + 29 0.1662540989E+03 -0.1678423121E+04 0.1899801269E+02 + 29 0.1662632429E+03 -0.1677900727E+04 0.1900599273E+02 + 29 0.1662237681E+03 -0.1678369679E+04 0.1899904843E+02 + 29 0.1662081928E+03 -0.1678663139E+04 0.1899816014E+02 + 29 0.1662810240E+03 -0.1678002733E+04 0.1900529600E+02 + 29 0.1662856630E+03 -0.1678571189E+04 0.1899847558E+02 + 29 0.1662259810E+03 -0.1678488671E+04 0.1899846211E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5000000000E+02, Etot,Ep,Ek (eV) = -0.3576720602E+06 -0.3576762711E+06 0.4210946371E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5000000000E+02 0.45246E+03 0.50000E+03 0.58101E+03 0.10000E+03 0.29051E+05 + TOTAL MOMENTUM + 0.17839E+01 -0.16839E+01 0.75098E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9994326779E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718894E+03 -0.298447E+01 0.532246E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.298448E+01 0.720238E+03 -0.323992E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.532243E+00 -0.323992E+00 0.719856E+03 + Pressure Internal(Hartree/bohr^3) + -0.4579996086E-02 0.1901379825E-04 -0.3390875991E-05 + 0.1901379825E-04 -0.4588558661E-02 0.2064117833E-05 + -0.3390875991E-05 0.2064117833E-05 -0.4586125267E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997162083830583 0.997954732942046 0.002572962162026 1 1 1 + 29 0.154720275396452 0.175623368428987 0.983149326742614 1 1 1 + 29 0.156760351016484 0.985336854467693 0.243263975426460 1 1 1 + 29 0.009708852897714 0.166202571753304 0.263342280090461 1 1 1 + 29 0.977270164293597 0.999285848781843 0.477882700581123 1 1 1 + 29 0.162285192783886 0.153966209612993 0.499935994525295 1 1 1 + 29 0.176789669838487 0.990438804169260 0.734079131689677 1 1 1 + 29 0.005133564222997 0.162543459649950 0.729689393884478 1 1 1 + 29 0.994574897642983 0.314629193608514 0.016864075560298 1 1 1 + 29 0.147906876320280 0.482022000778691 0.024368490027889 1 1 1 + 29 0.171801878641619 0.335733550418141 0.287540631632024 1 1 1 + 29 0.007490270738126 0.513380235214540 0.264543723192296 1 1 1 + 29 0.001408965099863 0.333780831964335 0.507911831562534 1 1 1 + 29 0.161205755127095 0.498868473330861 0.530640304632455 1 1 1 + 29 0.190009939089238 0.333026090790712 0.736615782661676 1 1 1 + 29 0.988926122673701 0.487428001322060 0.762151253767278 1 1 1 + 29 0.993292532092820 0.681297075597702 0.993041982244986 1 1 1 + 29 0.160761357801773 0.825927102353587 0.994022574846683 1 1 1 + 29 0.175991538016318 0.667573470564887 0.279277301947035 1 1 1 + 29 0.995914083445726 0.824684147568796 0.266861887973900 1 1 1 + 29 0.996909875380706 0.658455410414201 0.522274789338686 1 1 1 + 29 0.183882000500270 0.830553731654494 0.503050078124902 1 1 1 + 29 0.151593676718196 0.652252354867793 0.771660106710301 1 1 1 + 29 0.998760550038429 0.851086451522228 0.724597468255945 1 1 1 + 29 0.337392435531489 0.015044431337077 0.018624851547212 1 1 1 + 29 0.508900020329055 0.157584779975580 0.967248501525385 1 1 1 + 29 0.508746461040855 0.997501248236403 0.236062366585940 1 1 1 + 29 0.322295383493591 0.165590000692584 0.275110422698739 1 1 1 + 29 0.344926930053578 0.009718512604050 0.495274404208003 1 1 1 + 29 0.513661578066146 0.176911209027396 0.492304183494931 1 1 1 + 29 0.515895973160148 0.993339857864644 0.718050702316859 1 1 1 + 29 0.343573347747692 0.154536819955108 0.746929907071045 1 1 1 + 29 0.325710762029498 0.314042808996656 0.022254580138668 1 1 1 + 29 0.501663853861351 0.492535185131885 0.018483598024266 1 1 1 + 29 0.506937667433867 0.328392935490101 0.220721972653248 1 1 1 + 29 0.331325488120607 0.503791704700320 0.260193738053989 1 1 1 + 29 0.347542063877112 0.339951369782171 0.496347828276150 1 1 1 + 29 0.491564537766439 0.488666436955412 0.509816193765860 1 1 1 + 29 0.505046103393624 0.339110733060335 0.774694462889925 1 1 1 + 29 0.336508028061295 0.493316603920712 0.793642340210013 1 1 1 + 29 0.341331944465420 0.678847299688559 0.032227451940143 1 1 1 + 29 0.508203781875773 0.829441884512049 0.019858537154801 1 1 1 + 29 0.495455562325389 0.667655685142663 0.274195021519550 1 1 1 + 29 0.334379597131176 0.843700585186824 0.267564606168903 1 1 1 + 29 0.340819962283028 0.652818905024897 0.532001551623005 1 1 1 + 29 0.498221293914269 0.838758664739134 0.497643987648450 1 1 1 + 29 0.492076999894090 0.657941919266877 0.777118193258362 1 1 1 + 29 0.351147373339641 0.834728168805846 0.767229437232517 1 1 1 + 29 0.659878849756565 0.003080066318943 0.977415676046018 1 1 1 + 29 0.837233342478598 0.156572333208751 0.005242910323240 1 1 1 + 29 0.817966422034635 0.009646279818366 0.229641068640560 1 1 1 + 29 0.650109305047309 0.164130971347903 0.239145279591079 1 1 1 + 29 0.677969015923247 0.009627342765333 0.487536008136527 1 1 1 + 29 0.824339348092864 0.175293951407629 0.503270128802550 1 1 1 + 29 0.819572754267887 0.989559873891960 0.739099553177998 1 1 1 + 29 0.678337750701193 0.183258962726379 0.757574237317194 1 1 1 + 29 0.681106054819342 0.330561471335943 0.996682673670818 1 1 1 + 29 0.850428283484142 0.499075705815372 0.023480721200267 1 1 1 + 29 0.815283053027221 0.321391997966802 0.252069848460156 1 1 1 + 29 0.658131471774169 0.508993999972045 0.234957095205948 1 1 1 + 29 0.660831231628462 0.348083836172755 0.517631789233680 1 1 1 + 29 0.838145017567585 0.494614652016993 0.476181337690446 1 1 1 + 29 0.835511961243645 0.342265259297920 0.757990604589573 1 1 1 + 29 0.667040567134731 0.514076122024908 0.735467487696275 1 1 1 + 29 0.677457552784161 0.664274056221843 0.985051005792711 1 1 1 + 29 0.831412015605073 0.843170973552179 0.019740202563558 1 1 1 + 29 0.827616777326513 0.675909849583121 0.239329642483523 1 1 1 + 29 0.663408581849488 0.840264667858670 0.269523489220789 1 1 1 + 29 0.676947403842830 0.658581215958071 0.491712056542075 1 1 1 + 29 0.837153446888302 0.818959839191299 0.497068110464477 1 1 1 + 29 0.832255136723176 0.674682913696713 0.766812415726736 1 1 1 + 29 0.664975507626757 0.833863801754414 0.759634762487413 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002837916169419 -0.002045267057954 0.002572962162026 1 1 1 + 29 0.154720275396452 0.175623368428987 -0.016850673257385 1 1 1 + 29 0.156760351016485 -0.014663145532307 0.243263975426459 1 1 1 + 29 0.009708852897714 0.166202571753304 0.263342280090462 1 1 1 + 29 -0.022729835706403 -0.000714151218158 0.477882700581123 1 1 1 + 29 0.162285192783886 0.153966209612993 0.499935994525296 1 1 1 + 29 0.176789669838487 -0.009561195830740 0.734079131689678 1 1 1 + 29 0.005133564222997 0.162543459649951 0.729689393884478 1 1 1 + 29 -0.005425102357016 0.314629193608514 0.016864075560298 1 1 1 + 29 0.147906876320280 0.482022000778692 0.024368490027889 1 1 1 + 29 0.171801878641619 0.335733550418141 0.287540631632025 1 1 1 + 29 0.007490270738127 0.513380235214541 0.264543723192296 1 1 1 + 29 0.001408965099862 0.333780831964335 0.507911831562534 1 1 1 + 29 0.161205755127095 0.498868473330861 0.530640304632454 1 1 1 + 29 0.190009939089239 0.333026090790712 0.736615782661676 1 1 1 + 29 -0.011073877326298 0.487428001322059 0.762151253767279 1 1 1 + 29 -0.006707467907180 0.681297075597701 -0.006958017755014 1 1 1 + 29 0.160761357801773 0.825927102353587 -0.005977425153317 1 1 1 + 29 0.175991538016318 0.667573470564887 0.279277301947035 1 1 1 + 29 -0.004085916554274 0.824684147568796 0.266861887973899 1 1 1 + 29 -0.003090124619294 0.658455410414200 0.522274789338686 1 1 1 + 29 0.183882000500271 0.830553731654493 0.503050078124902 1 1 1 + 29 0.151593676718196 0.652252354867793 0.771660106710301 1 1 1 + 29 -0.001239449961570 0.851086451522228 0.724597468255945 1 1 1 + 29 0.337392435531488 0.015044431337077 0.018624851547212 1 1 1 + 29 0.508900020329055 0.157584779975581 -0.032751498474615 1 1 1 + 29 0.508746461040854 -0.002498751763598 0.236062366585940 1 1 1 + 29 0.322295383493591 0.165590000692584 0.275110422698738 1 1 1 + 29 0.344926930053578 0.009718512604050 0.495274404208003 1 1 1 + 29 0.513661578066147 0.176911209027397 0.492304183494931 1 1 1 + 29 0.515895973160149 -0.006660142135356 0.718050702316860 1 1 1 + 29 0.343573347747692 0.154536819955107 0.746929907071046 1 1 1 + 29 0.325710762029499 0.314042808996656 0.022254580138669 1 1 1 + 29 0.501663853861350 0.492535185131885 0.018483598024266 1 1 1 + 29 0.506937667433867 0.328392935490102 0.220721972653248 1 1 1 + 29 0.331325488120607 0.503791704700320 0.260193738053989 1 1 1 + 29 0.347542063877111 0.339951369782170 0.496347828276150 1 1 1 + 29 0.491564537766439 0.488666436955411 0.509816193765860 1 1 1 + 29 0.505046103393624 0.339110733060335 0.774694462889925 1 1 1 + 29 0.336508028061295 0.493316603920712 0.793642340210014 1 1 1 + 29 0.341331944465419 0.678847299688559 0.032227451940144 1 1 1 + 29 0.508203781875773 0.829441884512049 0.019858537154801 1 1 1 + 29 0.495455562325390 0.667655685142662 0.274195021519550 1 1 1 + 29 0.334379597131177 0.843700585186825 0.267564606168902 1 1 1 + 29 0.340819962283028 0.652818905024896 0.532001551623004 1 1 1 + 29 0.498221293914270 0.838758664739134 0.497643987648450 1 1 1 + 29 0.492076999894089 0.657941919266877 0.777118193258361 1 1 1 + 29 0.351147373339641 0.834728168805846 0.767229437232517 1 1 1 + 29 0.659878849756564 0.003080066318942 -0.022584323953982 1 1 1 + 29 0.837233342478597 0.156572333208751 0.005242910323240 1 1 1 + 29 0.817966422034635 0.009646279818366 0.229641068640560 1 1 1 + 29 0.650109305047310 0.164130971347902 0.239145279591079 1 1 1 + 29 0.677969015923247 0.009627342765333 0.487536008136528 1 1 1 + 29 0.824339348092864 0.175293951407629 0.503270128802550 1 1 1 + 29 0.819572754267889 -0.010440126108039 0.739099553177998 1 1 1 + 29 0.678337750701193 0.183258962726379 0.757574237317194 1 1 1 + 29 0.681106054819342 0.330561471335944 -0.003317326329182 1 1 1 + 29 0.850428283484143 0.499075705815372 0.023480721200266 1 1 1 + 29 0.815283053027221 0.321391997966803 0.252069848460156 1 1 1 + 29 0.658131471774168 0.508993999972045 0.234957095205948 1 1 1 + 29 0.660831231628462 0.348083836172755 0.517631789233679 1 1 1 + 29 0.838145017567584 0.494614652016993 0.476181337690446 1 1 1 + 29 0.835511961243645 0.342265259297919 0.757990604589573 1 1 1 + 29 0.667040567134732 0.514076122024909 0.735467487696275 1 1 1 + 29 0.677457552784161 0.664274056221843 -0.014948994207288 1 1 1 + 29 0.831412015605073 0.843170973552179 0.019740202563558 1 1 1 + 29 0.827616777326513 0.675909849583121 0.239329642483524 1 1 1 + 29 0.663408581849486 0.840264667858670 0.269523489220789 1 1 1 + 29 0.676947403842829 0.658581215958071 0.491712056542075 1 1 1 + 29 0.837153446888302 0.818959839191300 0.497068110464478 1 1 1 + 29 0.832255136723176 0.674682913696712 0.766812415726736 1 1 1 + 29 0.664975507626757 0.833863801754414 0.759634762487412 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.341259216266750 -0.009998392476253 0.363800488384532 + 29 -0.723301350242435 1.161682003535299 -0.381666270456204 + 29 -0.424475403025821 -0.667844735165179 -0.340661832040760 + 29 0.747829381170496 0.007201430817348 0.444749316150061 + 29 -0.520800957326796 -0.261014768253014 -0.361312996263280 + 29 -0.315235302749255 -0.116756084576864 -0.436686042860108 + 29 0.161838445719976 -0.445155513087985 -0.871220606904607 + 29 0.718737753610222 0.233572292183695 -0.686709601034500 + 29 0.266779816481058 -0.984350133353613 0.317553917524318 + 29 -0.929041116945166 -0.481694281837286 0.785283849023826 + 29 0.421342510352568 -0.011481771785953 0.758676694026501 + 29 0.156753595384159 0.435194674227489 -0.015647969029978 + 29 0.240148482366354 0.116044908039856 0.215406702113211 + 29 -0.635209909723276 -0.277650477419505 0.689713350970635 + 29 0.990725041098145 0.684975718226580 -0.507425197583502 + 29 -0.708760351458401 -0.652490480206122 -0.020426448139570 + 29 -0.095104255408678 0.601524955325533 -0.572728843468055 + 29 -0.476716730715644 -0.516447950652087 -0.124902210429899 + 29 0.328767069383038 -0.033113880475907 0.556256766484513 + 29 -0.656771034032429 0.013011301116346 0.464045730228707 + 29 -0.148935678540730 -0.460328399755749 0.223558368184249 + 29 0.587056477907760 0.054618465208578 -0.695784806043331 + 29 -1.053570851353845 -0.425706662425363 0.095567321672986 + 29 -0.371353376173483 0.877758986635917 -0.914829241019838 + 29 0.556807211209684 0.707234421741019 0.474005560005435 + 29 0.538302680860508 -0.501878446703149 -0.975574800456045 + 29 0.641060330956772 -0.543438631592994 -0.765630874100705 + 29 -0.677338281361812 -0.018135375872205 0.794184641600495 + 29 0.249030297931563 0.656415707012819 -0.124090535390907 + 29 0.591586614681454 0.211847406867255 -0.618351174561072 + 29 0.496125498411994 -0.942047854061108 -0.836978244762212 + 29 0.395249039293900 -0.697675591052497 0.173599988288858 + 29 -0.270621900538195 -0.619139840736910 0.510055881589336 + 29 0.237634293443993 -0.923673940314493 0.504939549013265 + 29 0.414497825316889 0.118091925892071 -1.113211111394267 + 29 0.038868773704028 0.377980662235597 0.386718872631144 + 29 0.391732989556072 0.863566356955438 -0.451524164398229 + 29 -0.856413587366280 -1.074276694050690 0.133384292219678 + 29 0.373713030053801 0.229982445960334 0.554630995830855 + 29 0.524843121068327 -0.456648621623678 0.331897301650680 + 29 0.783174785124958 0.663132797780781 0.667792949414088 + 29 0.115407860367549 -0.020029230253614 0.441306514384199 + 29 -0.344526837963721 0.019517683080904 0.230505168672793 + 29 -0.232356508831031 0.353903549756622 0.861759792651834 + 29 0.670400271483282 -0.608085627652123 0.126076988863713 + 29 -0.342558700994239 0.779602920471716 -0.214098399522071 + 29 -0.739278294995125 -0.347047909967628 0.389617392549822 + 29 0.797998408846093 -0.116715496396902 0.101411862370852 + 29 -0.494680014890240 0.259096017543220 -0.616279637516946 + 29 0.087021690693749 -0.531259604979507 0.797320481226951 + 29 -0.724315372614759 0.265743245487223 -0.949581194461034 + 29 -1.120174395485424 -0.182820352785103 0.297218749336227 + 29 0.594361653716781 0.426561492257351 -0.353556128500280 + 29 -0.489376309424479 -0.024840268896329 0.124662310896253 + 29 -0.874865336149615 -0.838206732016362 -0.348383603197647 + 29 0.325235936413975 0.992643771529003 0.724226625854426 + 29 0.564201013807372 -0.768433829681255 -0.158994630478390 + 29 0.762726514652173 0.117241387602184 0.200540769057507 + 29 -0.828844640625498 -0.458144442519963 -0.201320462979718 + 29 -0.844368157398472 0.623027921420931 -0.722494840200132 + 29 -0.449676276663874 0.458928428940238 0.805587978215200 + 29 0.462840771767028 -0.154874422247251 -0.586071536127443 + 29 0.092269912295810 0.473660954179116 0.325403793002271 + 29 -0.274249841101503 0.735123396664595 -0.839266238559910 + 29 0.819493418212550 -0.065327743457361 -0.967831652424518 + 29 0.274744714225846 0.189197626525369 0.903886391860131 + 29 -0.246046365648743 0.825280327220906 -0.317773698959948 + 29 -0.390590440309195 0.699213660088427 0.528348653154609 + 29 0.703839325984215 -0.511655936889274 -0.357208786712545 + 29 0.829004351791704 -0.676075092306279 -0.290511566796608 + 29 -0.511491564301400 0.290516181604689 0.738785178928823 + 29 0.135172816875408 0.912039910697543 0.793394925163077 + Velocity (bohr/fs) + 29 0.000593733554913 -0.000333739295510 -0.003357414745785 + 29 -0.005951493089525 -0.001019219418764 -0.004007399276682 + 29 -0.000891186017429 -0.006820232519573 -0.003510836492312 + 29 0.001419498581459 0.003909588947507 0.001206137762356 + 29 -0.011369802701157 -0.002072887123309 -0.003559944305542 + 29 0.001213944580297 -0.005848200037953 0.003073173740106 + 29 0.002684339191897 -0.003926859340723 -0.001450549806819 + 29 -0.000377538089945 -0.004983206691468 -0.003585493600367 + 29 -0.002277595814821 -0.008520393340686 0.007093695882067 + 29 -0.006350736548528 -0.007194338406068 0.005314325269746 + 29 -0.003122902081556 0.001380871652427 0.011685308435747 + 29 0.002116559465037 0.004523875368066 0.005454381188167 + 29 -0.000355806207146 -0.001274942127423 -0.001970697435051 + 29 -0.000252613832767 0.002550936066579 0.010211155385248 + 29 0.010307465446796 -0.002299342044094 -0.002652159020709 + 29 -0.001617627716163 -0.001994277929624 0.006129195772760 + 29 -0.003990878850154 0.004393103991830 0.000485657946611 + 29 -0.000259565869130 -0.000402200869363 -0.000582555233816 + 29 0.003912351917821 0.001685706674675 0.008386178505680 + 29 0.001532042300054 -0.005412130273152 0.004538181054326 + 29 0.000541625444597 -0.003529815809785 0.007697069486727 + 29 0.005737160961119 -0.003537181414461 0.004495437427667 + 29 -0.003218338108725 -0.007942161291973 0.005939977943448 + 29 0.001371938132691 0.008764446033183 -0.006278419248593 + 29 -0.000611253811025 0.003947077713955 0.006235899370035 + 29 0.000597744806777 -0.001310268498763 -0.008150812945181 + 29 0.000788742202472 0.005156210275041 -0.001099176525712 + 29 -0.001790301991878 -0.003900397561163 0.007720034025092 + 29 0.006407547497432 0.006719314518793 -0.002988004706816 + 29 0.003079252519257 0.003922867498777 -0.000190387063426 + 29 0.006217051191045 0.000097642258310 -0.009413414141863 + 29 0.005562201987869 -0.002498704556560 -0.004066860232202 + 29 -0.000416809074708 -0.006581855726052 0.004497476909680 + 29 -0.000160415071875 -0.001486290816489 0.004749936177970 + 29 0.001328439048391 -0.003119598786748 -0.006858111502746 + 29 -0.000565051649063 0.001222363710451 0.000732605524832 + 29 0.007208437783666 -0.001736479194438 0.002303529008749 + 29 -0.000761827252141 -0.000170381589808 -0.000244973783488 + 29 -0.000738486306956 -0.000357544956461 0.010995091594413 + 29 -0.003024057891409 -0.002852485472309 0.017467839253334 + 29 -0.000547194667194 0.003801319576039 0.009480715887890 + 29 0.003006524340158 -0.003137957231169 0.002855945913769 + 29 0.001308667540453 -0.000789759226822 0.009331916488481 + 29 -0.000974420514605 0.004623761166372 0.001234174343274 + 29 0.000492577714218 -0.005030596962682 0.012479716807849 + 29 0.002911241215077 -0.001421306858618 0.002518503118618 + 29 0.000463767265136 -0.001337523095310 0.008188067084775 + 29 0.006830132322430 0.000101476636250 0.007212673200947 + 29 0.000508974943793 0.000662934021606 -0.004638809240330 + 29 0.003311877233631 -0.005442119604345 -0.002664237261673 + 29 -0.008169430507277 0.003810438237559 -0.003092420183449 + 29 -0.004725082128166 -0.002112922017456 -0.004006433232888 + 29 0.004622867888442 0.003469899123408 -0.003440867484101 + 29 -0.004974376206578 0.006847018807309 0.001011955246179 + 29 -0.002355940215612 -0.000862491184326 -0.002541966349502 + 29 0.007992705481459 0.005716160968967 -0.002459422242858 + 29 0.005548847287753 0.003725623569650 -0.003001380268486 + 29 0.005760880900911 0.000769520063246 0.008575404513888 + 29 -0.005710727835639 -0.004050428785411 0.005342535378510 + 29 -0.001043444353274 0.002901443200986 -0.002261088413986 + 29 0.001970938897997 0.006289290841497 0.001308099381510 + 29 -0.000025391955676 -0.003314248243306 -0.008730361164146 + 29 -0.002865543082429 0.000628362984920 0.001957676142274 + 29 0.003016024001086 0.005582617595558 -0.000066694536370 + 29 0.001794563662481 -0.001061839351872 -0.001346307722140 + 29 -0.003206441467230 0.006055169612390 0.003787925079931 + 29 -0.002599699901407 0.000527573797265 -0.003872248812153 + 29 0.003220171798669 -0.000682621256082 0.005583326538390 + 29 0.000744629905834 -0.001163964851535 -0.001996375285902 + 29 -0.003657585198835 -0.003608029100562 -0.000548176823333 + 29 0.001703641417424 0.002312042398624 0.003559017164676 + 29 -0.002548804765792 -0.005802165904591 -0.001404051914999 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459080E+06 + 29 0.1661573487E+03 -0.1678826026E+04 0.1899652308E+02 + 29 0.1662704932E+03 -0.1678760460E+04 0.1899963457E+02 + 29 0.1661853588E+03 -0.1678646780E+04 0.1899926303E+02 + 29 0.1662171884E+03 -0.1678381005E+04 0.1900174367E+02 + 29 0.1662433876E+03 -0.1678472758E+04 0.1900079051E+02 + 29 0.1663057524E+03 -0.1678113661E+04 0.1900481022E+02 + 29 0.1661803279E+03 -0.1678703705E+04 0.1900293029E+02 + 29 0.1662056027E+03 -0.1679118783E+04 0.1899243785E+02 + 29 0.1662991239E+03 -0.1678564221E+04 0.1899996637E+02 + 29 0.1662062216E+03 -0.1679255713E+04 0.1899299801E+02 + 29 0.1662369930E+03 -0.1678231711E+04 0.1900246386E+02 + 29 0.1662967593E+03 -0.1678524093E+04 0.1900248196E+02 + 29 0.1661878730E+03 -0.1678357627E+04 0.1899977610E+02 + 29 0.1662838801E+03 -0.1678179989E+04 0.1900349468E+02 + 29 0.1662693093E+03 -0.1678766573E+04 0.1899708773E+02 + 29 0.1662872600E+03 -0.1678324589E+04 0.1900286173E+02 + 29 0.1662961160E+03 -0.1678459136E+04 0.1900135309E+02 + 29 0.1661349502E+03 -0.1678770208E+04 0.1900227059E+02 + 29 0.1661950351E+03 -0.1678769401E+04 0.1899645227E+02 + 29 0.1662474035E+03 -0.1678530178E+04 0.1899637287E+02 + 29 0.1662240407E+03 -0.1678429117E+04 0.1899910062E+02 + 29 0.1662748046E+03 -0.1678880786E+04 0.1899613379E+02 + 29 0.1662216505E+03 -0.1678928748E+04 0.1899860327E+02 + 29 0.1662015052E+03 -0.1678558048E+04 0.1900004481E+02 + 29 0.1661830765E+03 -0.1679254992E+04 0.1899111837E+02 + 29 0.1663195501E+03 -0.1678059589E+04 0.1900561673E+02 + 29 0.1662882348E+03 -0.1678136798E+04 0.1900017220E+02 + 29 0.1663037038E+03 -0.1678634411E+04 0.1899916071E+02 + 29 0.1662968778E+03 -0.1677927287E+04 0.1900698936E+02 + 29 0.1661545191E+03 -0.1678773789E+04 0.1899477483E+02 + 29 0.1663180292E+03 -0.1678190330E+04 0.1900251860E+02 + 29 0.1661597513E+03 -0.1678595127E+04 0.1900033929E+02 + 29 0.1661653767E+03 -0.1678598594E+04 0.1900077466E+02 + 29 0.1663451928E+03 -0.1678124841E+04 0.1900844459E+02 + 29 0.1662628785E+03 -0.1678503265E+04 0.1899663412E+02 + 29 0.1661936098E+03 -0.1678595642E+04 0.1899632564E+02 + 29 0.1663528637E+03 -0.1678556964E+04 0.1899832594E+02 + 29 0.1663653682E+03 -0.1678391577E+04 0.1900276298E+02 + 29 0.1662081351E+03 -0.1678475183E+04 0.1899601329E+02 + 29 0.1662036230E+03 -0.1678513907E+04 0.1900012856E+02 + 29 0.1662217927E+03 -0.1678515625E+04 0.1900364621E+02 + 29 0.1662218433E+03 -0.1678460551E+04 0.1899824380E+02 + 29 0.1662025799E+03 -0.1678493954E+04 0.1899765475E+02 + 29 0.1662963354E+03 -0.1678234622E+04 0.1900299896E+02 + 29 0.1662066195E+03 -0.1678738766E+04 0.1899754119E+02 + 29 0.1662690956E+03 -0.1678422000E+04 0.1900067510E+02 + 29 0.1662262085E+03 -0.1678395923E+04 0.1900142946E+02 + 29 0.1661548173E+03 -0.1678999165E+04 0.1899459982E+02 + 29 0.1663055542E+03 -0.1677898940E+04 0.1900325145E+02 + 29 0.1662775379E+03 -0.1678447969E+04 0.1899933770E+02 + 29 0.1663706443E+03 -0.1678297220E+04 0.1900001256E+02 + 29 0.1663493374E+03 -0.1677978024E+04 0.1900474378E+02 + 29 0.1663007917E+03 -0.1678236872E+04 0.1900009322E+02 + 29 0.1661749421E+03 -0.1678506973E+04 0.1899967783E+02 + 29 0.1661996474E+03 -0.1678464444E+04 0.1899978013E+02 + 29 0.1662931439E+03 -0.1678069368E+04 0.1900397970E+02 + 29 0.1663001366E+03 -0.1678137433E+04 0.1900119875E+02 + 29 0.1661517553E+03 -0.1678554155E+04 0.1899811111E+02 + 29 0.1662187971E+03 -0.1678805478E+04 0.1899794562E+02 + 29 0.1661890318E+03 -0.1678478971E+04 0.1900207142E+02 + 29 0.1662338504E+03 -0.1678398687E+04 0.1899953792E+02 + 29 0.1661884607E+03 -0.1678675738E+04 0.1899605701E+02 + 29 0.1662473696E+03 -0.1678218948E+04 0.1900532264E+02 + 29 0.1662556210E+03 -0.1678653435E+04 0.1899746605E+02 + 29 0.1662783521E+03 -0.1678375042E+04 0.1900116350E+02 + 29 0.1662549076E+03 -0.1678424240E+04 0.1899789372E+02 + 29 0.1662670633E+03 -0.1677923819E+04 0.1900630507E+02 + 29 0.1662247967E+03 -0.1678368392E+04 0.1899906432E+02 + 29 0.1662108502E+03 -0.1678640773E+04 0.1899818389E+02 + 29 0.1662818890E+03 -0.1677998568E+04 0.1900537742E+02 + 29 0.1662885225E+03 -0.1678571533E+04 0.1899848302E+02 + 29 0.1662254398E+03 -0.1678494083E+04 0.1899842126E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5100000000E+02, Etot,Ep,Ek (eV) = -0.3576728121E+06 -0.3576761343E+06 0.3322185423E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5100000000E+02 0.35697E+03 0.50000E+03 0.57662E+03 0.10000E+03 0.29408E+05 + TOTAL MOMENTUM + 0.16146E+01 -0.15236E+01 0.67934E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9641405598E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718604E+03 -0.301589E+01 0.542428E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.301590E+01 0.719929E+03 -0.303361E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.542440E+00 -0.303350E+00 0.719511E+03 + Pressure Internal(Hartree/bohr^3) + -0.4578152071E-02 0.1921395590E-04 -0.3455788517E-05 + 0.1921395590E-04 -0.4586592052E-02 0.1932648044E-05 + -0.3455788517E-05 0.1932648044E-05 -0.4583927741E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997191944256985 0.997939358668045 0.002336096768508 1 1 1 + 29 0.154449918198352 0.175568084954473 0.982875157395173 1 1 1 + 29 0.156722076722156 0.985025907880926 0.243023844725567 1 1 1 + 29 0.009769315778846 0.166383441854661 0.263421341111610 1 1 1 + 29 0.976747653898964 0.999191747713603 0.477639377575038 1 1 1 + 29 0.162343572282498 0.153696393785820 0.500153893584427 1 1 1 + 29 0.176912759566142 0.990260195348305 0.733987575388357 1 1 1 + 29 0.005111070599304 0.162311224173267 0.729447708274537 1 1 1 + 29 0.994467635155464 0.314241782039850 0.017353149480744 1 1 1 + 29 0.147619481441685 0.481692441194118 0.024729147673642 1 1 1 + 29 0.171654418592629 0.335797531972682 0.288343804308866 1 1 1 + 29 0.007587121383004 0.513586541200916 0.264922498235899 1 1 1 + 29 0.001390821593338 0.333721021709993 0.507772779413400 1 1 1 + 29 0.161198504089376 0.498988460897746 0.531341873175341 1 1 1 + 29 0.190480004789490 0.332914899559715 0.736437004343365 1 1 1 + 29 0.988856218134120 0.487340273667480 0.762576920554039 1 1 1 + 29 0.993108514491578 0.681496167658211 0.993081697227164 1 1 1 + 29 0.160752677477878 0.825912099089423 0.993983446545376 1 1 1 + 29 0.176170288829961 0.667651709855662 0.279853590264080 1 1 1 + 29 0.995989569958864 0.824433604504931 0.267172037546929 1 1 1 + 29 0.996935980463696 0.658295281239241 0.522806731182881 1 1 1 + 29 0.184143391347863 0.830389663105192 0.503369418282099 1 1 1 + 29 0.151452107172211 0.651887797726719 0.772071423237932 1 1 1 + 29 0.998826633019508 0.851485901765590 0.724171246807134 1 1 1 + 29 0.337360258055900 0.015222144339689 0.019052742325818 1 1 1 + 29 0.508923919874853 0.157527653093140 0.966692946281839 1 1 1 + 29 0.508778481110896 0.997743655030398 0.235994093733903 1 1 1 + 29 0.322217268684548 0.165409632340485 0.275637977177696 1 1 1 + 29 0.345221705933660 0.010024868969681 0.495068295263156 1 1 1 + 29 0.513799939689733 0.177091263512328 0.492297449637277 1 1 1 + 29 0.516180206882175 0.993350959531463 0.717406051935272 1 1 1 + 29 0.343827982559044 0.154426065176880 0.746645789873033 1 1 1 + 29 0.325693364887000 0.313742553195100 0.022561421981329 1 1 1 + 29 0.501654769858904 0.492472860195547 0.018808017732966 1 1 1 + 29 0.506996245806405 0.328247747463514 0.220257591864033 1 1 1 + 29 0.331299068128285 0.503845629509919 0.260240537543786 1 1 1 + 29 0.347872904588026 0.339864977616667 0.496512458667301 1 1 1 + 29 0.491535268134285 0.488666059565136 0.509797790965544 1 1 1 + 29 0.505009317586272 0.339092580133050 0.775451863629932 1 1 1 + 29 0.336364418856108 0.493187793219499 0.794851375713739 1 1 1 + 29 0.341301149506182 0.679018575765368 0.032878547449486 1 1 1 + 29 0.508342105530709 0.829296812139328 0.020052154229378 1 1 1 + 29 0.495518529924159 0.667619001794144 0.274840371996216 1 1 1 + 29 0.334336128516544 0.843912081569878 0.267641242130204 1 1 1 + 29 0.340838071991662 0.652590358139656 0.532866498497504 1 1 1 + 29 0.498358408576777 0.838687444260471 0.497821051527894 1 1 1 + 29 0.492103627405713 0.657882449170564 0.777682476597381 1 1 1 + 29 0.351457868517741 0.834733680370886 0.767729035505572 1 1 1 + 29 0.659905860013940 0.003108933702141 0.977100137205773 1 1 1 + 29 0.837385995033168 0.156324205800100 0.005049616977663 1 1 1 + 29 0.817593434487420 0.009820754886622 0.229436364760238 1 1 1 + 29 0.649898474739327 0.164034471188083 0.238864061080832 1 1 1 + 29 0.678178790612940 0.009784935199330 0.487300869432908 1 1 1 + 29 0.824112573325608 0.175610978141486 0.503339066038419 1 1 1 + 29 0.819469844290347 0.989525818696133 0.738926756677483 1 1 1 + 29 0.678705348932849 0.183516547474194 0.757395927209583 1 1 1 + 29 0.681358890966805 0.330739248493172 0.996476002145543 1 1 1 + 29 0.850689544389823 0.499110496882726 0.024073873164505 1 1 1 + 29 0.815024575051497 0.321207761605641 0.252442806085688 1 1 1 + 29 0.658089085833102 0.509123913562134 0.234807717112518 1 1 1 + 29 0.660925581344803 0.348371672800660 0.517714145440880 1 1 1 + 29 0.838140608129404 0.494462363906094 0.475581470765208 1 1 1 + 29 0.835378710365497 0.342291027458507 0.758123083984461 1 1 1 + 29 0.667182053380980 0.514329326499321 0.735471655524923 1 1 1 + 29 0.677534871405956 0.664225374985521 0.984967698060882 1 1 1 + 29 0.831261714127896 0.843449860886658 0.019993663280400 1 1 1 + 29 0.827498192830005 0.675928496448869 0.239064184749575 1 1 1 + 29 0.663560328259161 0.840228192621103 0.269905512600709 1 1 1 + 29 0.676976943860299 0.658530927760496 0.491577224267392 1 1 1 + 29 0.836978395004173 0.818797598281389 0.497033104463109 1 1 1 + 29 0.832337548935784 0.674787875771944 0.767051717630955 1 1 1 + 29 0.664856614342577 0.833588926831160 0.759528984935200 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002808055743016 -0.002060641331956 0.002336096768507 1 1 1 + 29 0.154449918198352 0.175568084954473 -0.017124842604827 1 1 1 + 29 0.156722076722157 -0.014974092119074 0.243023844725567 1 1 1 + 29 0.009769315778846 0.166383441854661 0.263421341111610 1 1 1 + 29 -0.023252346101036 -0.000808252286398 0.477639377575037 1 1 1 + 29 0.162343572282498 0.153696393785821 0.500153893584428 1 1 1 + 29 0.176912759566142 -0.009739804651696 0.733987575388358 1 1 1 + 29 0.005111070599304 0.162311224173268 0.729447708274536 1 1 1 + 29 -0.005532364844536 0.314241782039850 0.017353149480745 1 1 1 + 29 0.147619481441685 0.481692441194119 0.024729147673642 1 1 1 + 29 0.171654418592629 0.335797531972682 0.288343804308866 1 1 1 + 29 0.007587121383005 0.513586541200916 0.264922498235899 1 1 1 + 29 0.001390821593338 0.333721021709993 0.507772779413399 1 1 1 + 29 0.161198504089376 0.498988460897746 0.531341873175341 1 1 1 + 29 0.190480004789491 0.332914899559715 0.736437004343365 1 1 1 + 29 -0.011143781865879 0.487340273667479 0.762576920554040 1 1 1 + 29 -0.006891485508421 0.681496167658210 -0.006918302772835 1 1 1 + 29 0.160752677477878 0.825912099089423 -0.006016553454624 1 1 1 + 29 0.176170288829961 0.667651709855663 0.279853590264081 1 1 1 + 29 -0.004010430041136 0.824433604504931 0.267172037546929 1 1 1 + 29 -0.003064019536304 0.658295281239240 0.522806731182880 1 1 1 + 29 0.184143391347864 0.830389663105192 0.503369418282099 1 1 1 + 29 0.151452107172210 0.651887797726719 0.772071423237932 1 1 1 + 29 -0.001173366980491 0.851485901765590 0.724171246807133 1 1 1 + 29 0.337360258055899 0.015222144339690 0.019052742325818 1 1 1 + 29 0.508923919874853 0.157527653093140 -0.033307053718160 1 1 1 + 29 0.508778481110896 -0.002256344969602 0.235994093733903 1 1 1 + 29 0.322217268684548 0.165409632340485 0.275637977177696 1 1 1 + 29 0.345221705933660 0.010024868969682 0.495068295263156 1 1 1 + 29 0.513799939689733 0.177091263512328 0.492297449637277 1 1 1 + 29 0.516180206882176 -0.006649040468537 0.717406051935273 1 1 1 + 29 0.343827982559044 0.154426065176880 0.746645789873033 1 1 1 + 29 0.325693364887001 0.313742553195100 0.022561421981330 1 1 1 + 29 0.501654769858903 0.492472860195547 0.018808017732966 1 1 1 + 29 0.506996245806405 0.328247747463514 0.220257591864033 1 1 1 + 29 0.331299068128286 0.503845629509919 0.260240537543786 1 1 1 + 29 0.347872904588025 0.339864977616666 0.496512458667301 1 1 1 + 29 0.491535268134285 0.488666059565135 0.509797790965545 1 1 1 + 29 0.505009317586272 0.339092580133050 0.775451863629932 1 1 1 + 29 0.336364418856108 0.493187793219499 0.794851375713740 1 1 1 + 29 0.341301149506182 0.679018575765368 0.032878547449487 1 1 1 + 29 0.508342105530709 0.829296812139327 0.020052154229378 1 1 1 + 29 0.495518529924159 0.667619001794143 0.274840371996216 1 1 1 + 29 0.334336128516545 0.843912081569879 0.267641242130204 1 1 1 + 29 0.340838071991662 0.652590358139655 0.532866498497504 1 1 1 + 29 0.498358408576778 0.838687444260471 0.497821051527895 1 1 1 + 29 0.492103627405713 0.657882449170564 0.777682476597380 1 1 1 + 29 0.351457868517741 0.834733680370885 0.767729035505572 1 1 1 + 29 0.659905860013940 0.003108933702140 -0.022899862794227 1 1 1 + 29 0.837385995033168 0.156324205800100 0.005049616977663 1 1 1 + 29 0.817593434487420 0.009820754886622 0.229436364760238 1 1 1 + 29 0.649898474739327 0.164034471188083 0.238864061080832 1 1 1 + 29 0.678178790612940 0.009784935199330 0.487300869432909 1 1 1 + 29 0.824112573325608 0.175610978141486 0.503339066038419 1 1 1 + 29 0.819469844290349 -0.010474181303866 0.738926756677483 1 1 1 + 29 0.678705348932849 0.183516547474193 0.757395927209583 1 1 1 + 29 0.681358890966806 0.330739248493173 -0.003523997854457 1 1 1 + 29 0.850689544389824 0.499110496882726 0.024073873164505 1 1 1 + 29 0.815024575051497 0.321207761605641 0.252442806085687 1 1 1 + 29 0.658089085833102 0.509123913562134 0.234807717112518 1 1 1 + 29 0.660925581344803 0.348371672800660 0.517714145440880 1 1 1 + 29 0.838140608129403 0.494462363906093 0.475581470765208 1 1 1 + 29 0.835378710365498 0.342291027458507 0.758123083984461 1 1 1 + 29 0.667182053380981 0.514329326499321 0.735471655524924 1 1 1 + 29 0.677534871405956 0.664225374985521 -0.015032301939117 1 1 1 + 29 0.831261714127896 0.843449860886657 0.019993663280401 1 1 1 + 29 0.827498192830005 0.675928496448868 0.239064184749575 1 1 1 + 29 0.663560328259160 0.840228192621103 0.269905512600708 1 1 1 + 29 0.676976943860298 0.658530927760496 0.491577224267392 1 1 1 + 29 0.836978395004173 0.818797598281389 0.497033104463110 1 1 1 + 29 0.832337548935784 0.674787875771943 0.767051717630955 1 1 1 + 29 0.664856614342578 0.833588926831160 0.759528984935199 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.339505934702837 -0.004878978212526 0.348137076199024 + 29 -0.748626635107203 1.161432983174466 -0.383401818672903 + 29 -0.403816919461502 -0.687126913836048 -0.362113708429027 + 29 0.741726904917503 0.044023695718084 0.429929548424719 + 29 -0.528032911209664 -0.284408234370521 -0.336610775271111 + 29 -0.298238649045104 -0.116618445769705 -0.428826399644412 + 29 0.146162000291944 -0.454949155551561 -0.874635237436303 + 29 0.724974563710514 0.226538719133085 -0.684947427846708 + 29 0.280753956539263 -1.019647443286843 0.338854730669363 + 29 -0.936537323247574 -0.479031377877932 0.787741153228581 + 29 0.387330758254144 -0.008971413251635 0.770304386801145 + 29 0.146758876907049 0.431645299762853 -0.015801220358016 + 29 0.243863477815213 0.105921830598279 0.185279313362386 + 29 -0.634119873249156 -0.258941500422522 0.714711314790065 + 29 1.010552709124091 0.695669259956964 -0.508068171123924 + 29 -0.699476418343590 -0.636271994050744 -0.011841710938665 + 29 -0.105181233277743 0.595247387064255 -0.574866978017934 + 29 -0.475202356979651 -0.508270168751084 -0.117375463636900 + 29 0.334085505650534 -0.024192878318731 0.557793570855849 + 29 -0.653830798723445 0.012622979846450 0.462403069612447 + 29 -0.138189112808442 -0.473361632707286 0.225275037555900 + 29 0.580298618546083 0.041371081169480 -0.696827428145800 + 29 -1.061951834060290 -0.445846261604890 0.078064385886880 + 29 -0.367565155323635 0.897753027812516 -0.918406123613216 + 29 0.556149947673240 0.701090353609353 0.493168175295908 + 29 0.525101104634180 -0.489537976632726 -0.987419964006698 + 29 0.635172377467609 -0.509525642613345 -0.764041755079963 + 29 -0.672171120415600 -0.051329742303609 0.820194718111388 + 29 0.256158700504219 0.699698288884032 -0.141475152608415 + 29 0.575512756367971 0.208495816036194 -0.619068396028097 + 29 0.494209098890640 -0.948639400607348 -0.859096553250375 + 29 0.409025931766184 -0.695360842265042 0.159056170087290 + 29 -0.252066969392541 -0.607061400730291 0.500247107290611 + 29 0.239012265816305 -0.940923487949592 0.506542134812671 + 29 0.411909837454535 0.120586829363818 -1.121558744648167 + 29 0.042599695784103 0.387841639205494 0.373658673510056 + 29 0.402015539506956 0.861592733642965 -0.438856197881877 + 29 -0.866120861595464 -1.071514704109900 0.113228820184322 + 29 0.364283462030961 0.207965854114737 0.587905746457376 + 29 0.515533067141391 -0.472900627233969 0.343794628421254 + 29 0.776478864764837 0.669510500355630 0.677892063914930 + 29 0.105660256400875 -0.033143061557846 0.420659577529112 + 29 -0.325391142751705 0.011060010723313 0.249638535485221 + 29 -0.250925759490329 0.358736518665566 0.853714892440901 + 29 0.668922555212251 -0.608327816494890 0.132394794185597 + 29 -0.327262505296292 0.779708891033319 -0.197068709112792 + 29 -0.729173966204942 -0.336267244656805 0.391991579642571 + 29 0.805362540039137 -0.123884075120995 0.108637740147923 + 29 -0.477790744750639 0.262058384353050 -0.610448289025265 + 29 0.098380242791462 -0.551397993797096 0.799665669681287 + 29 -0.743385862173419 0.263127058146729 -0.953632260476449 + 29 -1.129765831517887 -0.200592291242205 0.308427439712801 + 29 0.604459621664515 0.429319989440594 -0.359645503582268 + 29 -0.510157708682940 -0.008092119161973 0.126725029944231 + 29 -0.868754779990059 -0.832387143042414 -0.354959528332344 + 29 0.361426029682410 1.009836813540977 0.709204206241045 + 29 0.568170964035784 -0.760036662420597 -0.178244145005006 + 29 0.766268716611821 0.133888629436182 0.209403094092556 + 29 -0.833487037353332 -0.459288179583538 -0.169248578911148 + 29 -0.847414239894235 0.634059941281090 -0.729217607974892 + 29 -0.422058545344252 0.459285664493992 0.793273706258300 + 29 0.459343406737256 -0.171485695694657 -0.607321204852042 + 29 0.057976614006873 0.453297910677090 0.331400769980988 + 29 -0.269017949112079 0.749802154449495 -0.835624214490024 + 29 0.820665576288966 -0.066175482726439 -0.977262188609806 + 29 0.265983329733384 0.203544012798500 0.909693896241015 + 29 -0.252865602301765 0.819278738931507 -0.332801990794634 + 29 -0.364403010476206 0.690750521368322 0.540617443013327 + 29 0.696085922077297 -0.505187661215632 -0.369294972589134 + 29 0.810679077113865 -0.671821445684748 -0.300375542418714 + 29 -0.512047003017287 0.287286287585173 0.746551442349674 + 29 0.129168462790412 0.899440009268320 0.785773755833164 + Velocity (bohr/fs) + 29 0.000630234918867 -0.000299938993798 -0.003135109860455 + 29 -0.005183872483887 -0.001239623932586 -0.003521412760389 + 29 -0.000693182667364 -0.005985899947873 -0.003080627506784 + 29 0.001080854631429 0.003530449143113 0.000971817154740 + 29 -0.010144241216631 -0.001801051684637 -0.003125723837604 + 29 0.001182215758957 -0.005259642243009 0.002898908620094 + 29 0.002386742099159 -0.003430088324338 -0.001073930510180 + 29 -0.000538864238831 -0.004571739627404 -0.003056785125367 + 29 -0.002135611824083 -0.007435548028797 0.006328781939307 + 29 -0.005491326571998 -0.006378264053863 0.004593541057745 + 29 -0.002936137224283 0.001252225761480 0.010364109742440 + 29 0.001873620632222 0.003974821551197 0.004939494074956 + 29 -0.000388071553211 -0.001183913269161 -0.001837861413745 + 29 -0.000055132532256 0.002381438696276 0.009047295222290 + 29 0.009052886378275 -0.002269120885600 -0.002260956217049 + 29 -0.001271235674202 -0.001628358282040 0.005550187229821 + 29 -0.003583634357518 0.003811417302463 0.000596232427601 + 29 -0.000104792479235 -0.000223903582589 -0.000493999966669 + 29 0.003449378934334 0.001533080079464 0.007435707269819 + 29 0.001565287424642 -0.004900470357980 0.003979620830084 + 29 0.000529301454592 -0.003066249069771 0.006903084641254 + 29 0.005031557457924 -0.003213604619094 0.004257812492258 + 29 -0.002622939280591 -0.007067088379397 0.005350847124409 + 29 0.001342310652060 0.007687589464906 -0.005430312133282 + 29 -0.000705140364189 0.003378941138124 0.005510174567833 + 29 0.000395548505012 -0.001050085511580 -0.007106749198298 + 29 0.000539285459486 0.004809280537955 -0.000785541627599 + 29 -0.001435497925039 -0.003519640418796 0.006764608005264 + 29 0.005728607723012 0.005894431906670 -0.002667300820634 + 29 0.002626681320840 0.003492029022141 -0.000003188995881 + 29 0.005489955881616 0.000346683510108 -0.008285638446846 + 29 0.004922861969649 -0.002070522683577 -0.003725202214371 + 29 -0.000305716430036 -0.005787808081938 0.003931333695195 + 29 -0.000210272665670 -0.001090045106811 0.004159601163114 + 29 0.001089072565114 -0.002855266725486 -0.005899961461423 + 29 -0.000522397789629 0.001001372308650 0.000558976505483 + 29 0.006413836406280 -0.001806908004737 0.002205921628795 + 29 -0.000453951675243 0.000139028298994 -0.000255351723146 + 29 -0.000769028991169 -0.000383350853622 0.009792394436268 + 29 -0.002878360584597 -0.002453957307737 0.015712810715159 + 29 -0.000708213509293 0.003257398023189 0.008394409740583 + 29 0.002690137591839 -0.002832000401726 0.002466322637425 + 29 0.001275634631964 -0.000718762709153 0.008378037950015 + 29 -0.000815635063698 0.004086268777655 0.000882302251919 + 29 0.000262691506334 -0.004385545785041 0.011256498057390 + 29 0.002725651486612 -0.001499075194327 0.002334955409206 + 29 0.000620265909938 -0.001116843485761 0.007301876787208 + 29 0.005960918561042 0.000124691921909 0.006497422814860 + 29 0.000593401612344 0.000528623234394 -0.004029641690890 + 29 0.002971298246628 -0.004776172802363 -0.002628842895450 + 29 -0.007191269425121 0.003375472843940 -0.002538016092097 + 29 -0.003967895162466 -0.001859412200354 -0.003707827258153 + 29 0.004019030789152 0.003022667081680 -0.003015894036142 + 29 -0.004364309978786 0.006199773861854 0.000881282130087 + 29 -0.001893445332058 -0.000552130686139 -0.002203903300414 + 29 0.007138084154062 0.004898448378576 -0.002421176024009 + 29 0.004865948674648 0.003579837722098 -0.002669610100806 + 29 0.005003606601785 0.000661958696314 0.007703127614050 + 29 -0.004940008911356 -0.003539527991176 0.004884630390444 + 29 -0.000712964421812 0.002453501427491 -0.001847507180406 + 29 0.001902442004308 0.005565173522606 0.000965124120407 + 29 -0.000148978316893 -0.002954183639212 -0.007736287329216 + 29 -0.002613310724225 0.000441895497200 0.001681588545178 + 29 0.002803168629521 0.004848333075040 0.000168503822107 + 29 0.001399640813567 -0.000942798392680 -0.000952387843785 + 29 -0.002975113877456 0.005425135833838 0.003179565312987 + 29 -0.002284073997122 0.000252650244412 -0.003414770569940 + 29 0.003016813581530 -0.000807563647273 0.004905809472232 + 29 0.000482471239818 -0.000914233755026 -0.001707080644847 + 29 -0.003533471359063 -0.003080422079837 -0.000415261406329 + 29 0.001681329491845 0.002013018380776 0.003017296195024 + 29 -0.002342311085794 -0.005497390185789 -0.001486175849200 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459085E+06 + 29 0.1661587787E+03 -0.1678838197E+04 0.1899654688E+02 + 29 0.1662726333E+03 -0.1678762016E+04 0.1899959190E+02 + 29 0.1661861829E+03 -0.1678654092E+04 0.1899922466E+02 + 29 0.1662176542E+03 -0.1678381921E+04 0.1900174746E+02 + 29 0.1662435770E+03 -0.1678461087E+04 0.1900067638E+02 + 29 0.1663071061E+03 -0.1678104713E+04 0.1900483308E+02 + 29 0.1661816030E+03 -0.1678696267E+04 0.1900299692E+02 + 29 0.1662066765E+03 -0.1679106346E+04 0.1899217921E+02 + 29 0.1663048926E+03 -0.1678571361E+04 0.1900007871E+02 + 29 0.1662084924E+03 -0.1679287637E+04 0.1899311377E+02 + 29 0.1662361871E+03 -0.1678223635E+04 0.1900238460E+02 + 29 0.1663008050E+03 -0.1678521159E+04 0.1900256538E+02 + 29 0.1661881601E+03 -0.1678371453E+04 0.1899980299E+02 + 29 0.1662880082E+03 -0.1678195403E+04 0.1900368703E+02 + 29 0.1662725242E+03 -0.1678766631E+04 0.1899697243E+02 + 29 0.1662865007E+03 -0.1678314573E+04 0.1900274993E+02 + 29 0.1662980809E+03 -0.1678451125E+04 0.1900130888E+02 + 29 0.1661353309E+03 -0.1678765234E+04 0.1900226057E+02 + 29 0.1661972808E+03 -0.1678768861E+04 0.1899644617E+02 + 29 0.1662475300E+03 -0.1678543248E+04 0.1899626417E+02 + 29 0.1662244596E+03 -0.1678421947E+04 0.1899901419E+02 + 29 0.1662775832E+03 -0.1678893286E+04 0.1899613990E+02 + 29 0.1662255849E+03 -0.1678934731E+04 0.1899875586E+02 + 29 0.1662041269E+03 -0.1678548285E+04 0.1899990523E+02 + 29 0.1661843725E+03 -0.1679256701E+04 0.1899102409E+02 + 29 0.1663220686E+03 -0.1678042573E+04 0.1900565119E+02 + 29 0.1662877211E+03 -0.1678154803E+04 0.1900016492E+02 + 29 0.1663095276E+03 -0.1678622129E+04 0.1899920034E+02 + 29 0.1663033016E+03 -0.1677925433E+04 0.1900715631E+02 + 29 0.1661549207E+03 -0.1678761086E+04 0.1899462279E+02 + 29 0.1663210028E+03 -0.1678192140E+04 0.1900260743E+02 + 29 0.1661612462E+03 -0.1678579869E+04 0.1900036828E+02 + 29 0.1661649804E+03 -0.1678612266E+04 0.1900081961E+02 + 29 0.1663516654E+03 -0.1678116133E+04 0.1900864068E+02 + 29 0.1662663619E+03 -0.1678523694E+04 0.1899663909E+02 + 29 0.1661928072E+03 -0.1678599224E+04 0.1899619342E+02 + 29 0.1663551128E+03 -0.1678554432E+04 0.1899830647E+02 + 29 0.1663662850E+03 -0.1678399496E+04 0.1900275177E+02 + 29 0.1662091011E+03 -0.1678479603E+04 0.1899582021E+02 + 29 0.1662053114E+03 -0.1678509219E+04 0.1900007723E+02 + 29 0.1662234894E+03 -0.1678521538E+04 0.1900375745E+02 + 29 0.1662214639E+03 -0.1678477792E+04 0.1899824068E+02 + 29 0.1662029708E+03 -0.1678479427E+04 0.1899756752E+02 + 29 0.1662976153E+03 -0.1678231880E+04 0.1900301660E+02 + 29 0.1662066852E+03 -0.1678709210E+04 0.1899727850E+02 + 29 0.1662705626E+03 -0.1678440586E+04 0.1900075229E+02 + 29 0.1662279905E+03 -0.1678397968E+04 0.1900150030E+02 + 29 0.1661552740E+03 -0.1678996287E+04 0.1899440232E+02 + 29 0.1663047956E+03 -0.1677896159E+04 0.1900328188E+02 + 29 0.1662802361E+03 -0.1678439933E+04 0.1899931116E+02 + 29 0.1663777483E+03 -0.1678302994E+04 0.1900021141E+02 + 29 0.1663536066E+03 -0.1677967367E+04 0.1900480027E+02 + 29 0.1663057439E+03 -0.1678241608E+04 0.1900013462E+02 + 29 0.1661799028E+03 -0.1678496194E+04 0.1899975919E+02 + 29 0.1662002668E+03 -0.1678456360E+04 0.1899973707E+02 + 29 0.1662969573E+03 -0.1678074728E+04 0.1900410836E+02 + 29 0.1663010869E+03 -0.1678145571E+04 0.1900119017E+02 + 29 0.1661529618E+03 -0.1678562265E+04 0.1899812072E+02 + 29 0.1662213176E+03 -0.1678804995E+04 0.1899798690E+02 + 29 0.1661911780E+03 -0.1678467819E+04 0.1900205357E+02 + 29 0.1662343203E+03 -0.1678394254E+04 0.1899953585E+02 + 29 0.1661910134E+03 -0.1678689339E+04 0.1899605115E+02 + 29 0.1662502130E+03 -0.1678224326E+04 0.1900549913E+02 + 29 0.1662565835E+03 -0.1678661786E+04 0.1899742806E+02 + 29 0.1662822327E+03 -0.1678361901E+04 0.1900121161E+02 + 29 0.1662559365E+03 -0.1678440997E+04 0.1899788322E+02 + 29 0.1662694377E+03 -0.1677902947E+04 0.1900631614E+02 + 29 0.1662251710E+03 -0.1678347255E+04 0.1899894740E+02 + 29 0.1662135760E+03 -0.1678636889E+04 0.1899830889E+02 + 29 0.1662827464E+03 -0.1677997584E+04 0.1900547556E+02 + 29 0.1662910290E+03 -0.1678572199E+04 0.1899849612E+02 + 29 0.1662245491E+03 -0.1678490195E+04 0.1899830665E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5200000000E+02, Etot,Ep,Ek (eV) = -0.3576733858E+06 -0.3576760170E+06 0.2631181759E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5200000000E+02 0.28272E+03 0.50000E+03 0.57097E+03 0.10000E+03 0.29690E+05 + TOTAL MOMENTUM + 0.14664E+01 -0.13835E+01 0.61671E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9105285207E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718325E+03 -0.303720E+01 0.551766E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.303719E+01 0.719621E+03 -0.299238E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.551780E+00 -0.299226E+00 0.719176E+03 + Pressure Internal(Hartree/bohr^3) + -0.4576370726E-02 0.1934965918E-04 -0.3515287553E-05 + 0.1934965918E-04 -0.4584627078E-02 0.1906373870E-05 + -0.3515287553E-05 0.1906373870E-05 -0.4581793669E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997223535742416 0.997925486983039 0.002114422443824 1 1 1 + 29 0.154214814868484 0.175502497213618 0.982634286540933 1 1 1 + 29 0.156692761298930 0.984753191162428 0.242813404272108 1 1 1 + 29 0.009814243096712 0.166546812992530 0.263484417618048 1 1 1 + 29 0.976281036274509 0.999110234790904 0.477425533658283 1 1 1 + 29 0.162400466337306 0.153453361051741 0.500359987559325 1 1 1 + 29 0.177022392368857 0.990104348747992 0.733922059109951 1 1 1 + 29 0.005081021533433 0.162097685967634 0.729242309905805 1 1 1 + 29 0.994366661911203 0.313904180398013 0.017789720279679 1 1 1 + 29 0.147371437063826 0.481400079478310 0.025040339218482 1 1 1 + 29 0.171515586593312 0.335855650391954 0.289056481529553 1 1 1 + 29 0.007672960662872 0.513767805589022 0.265266171311183 1 1 1 + 29 0.001371125655937 0.333665392892877 0.507643026802171 1 1 1 + 29 0.161200379354649 0.499100678745729 0.531963557847293 1 1 1 + 29 0.190892653072389 0.332804837076539 0.736285096251063 1 1 1 + 29 0.988802169112526 0.487269226035917 0.762963021584550 1 1 1 + 29 0.992943104957020 0.681668713018954 0.993129186924089 1 1 1 + 29 0.160751139868742 0.825905270330631 0.993950322640033 1 1 1 + 29 0.176327874394717 0.667722955620469 0.280364845053304 1 1 1 + 29 0.996066708922247 0.824206320550069 0.267443945475933 1 1 1 + 29 0.996961485638004 0.658156431633665 0.523284431305639 1 1 1 + 29 0.184372609344737 0.830240384770963 0.503672823810781 1 1 1 + 29 0.151337923460816 0.651563268815899 0.772442719135950 1 1 1 + 29 0.998891433861864 0.851836040375313 0.723803233314851 1 1 1 + 29 0.337323679862463 0.015373899582478 0.019430767131047 1 1 1 + 29 0.508938588823323 0.157482389961408 0.966209071674514 1 1 1 + 29 0.508799044802111 0.997970183667862 0.235947473630800 1 1 1 + 29 0.322155413318526 0.165246813372704 0.276099811136957 1 1 1 + 29 0.345485505730970 0.010293257193713 0.494884286023604 1 1 1 + 29 0.513917696196244 0.177251704060539 0.492303717073868 1 1 1 + 29 0.516431278765575 0.993373661711209 0.716838848669731 1 1 1 + 29 0.344053358090930 0.154334930828386 0.746385060718078 1 1 1 + 29 0.325680952733723 0.313478460907854 0.022829575186685 1 1 1 + 29 0.501643350939464 0.492428898803101 0.019091979366568 1 1 1 + 29 0.507043858933652 0.328114528829629 0.219859047018633 1 1 1 + 29 0.331274551014539 0.503889344867472 0.260275493699154 1 1 1 + 29 0.348167453708034 0.339775184762786 0.496670465353338 1 1 1 + 29 0.491520274591727 0.488679993098552 0.509778846140932 1 1 1 + 29 0.504971118177243 0.339073353914634 0.776126693971191 1 1 1 + 29 0.336227369602721 0.493077327480129 0.795940488638037 1 1 1 + 29 0.341262889145206 0.679164916707442 0.033455214426386 1 1 1 + 29 0.508466087395769 0.829165746466079 0.020219260363077 1 1 1 + 29 0.495579944812916 0.667585601208387 0.275420389475276 1 1 1 + 29 0.334300067526386 0.844099022374505 0.267693651288204 1 1 1 + 29 0.340845576375175 0.652391286426093 0.533647921822748 1 1 1 + 29 0.498487062264814 0.838612495376067 0.497985497146684 1 1 1 + 29 0.492137479764166 0.657833019925752 0.778186162380140 1 1 1 + 29 0.351728600800850 0.834740327061065 0.768179747288360 1 1 1 + 29 0.659936710186813 0.003131610445459 0.976826302516018 1 1 1 + 29 0.837523062950148 0.156106625992023 0.004858416977192 1 1 1 + 29 0.817265227541198 0.009975409883032 0.229269859580762 1 1 1 + 29 0.649722410039769 0.163949666835606 0.238602974491172 1 1 1 + 29 0.678360896979527 0.009922072024921 0.487094904869652 1 1 1 + 29 0.823913800120195 0.175898468779388 0.503399024719303 1 1 1 + 29 0.819388131308855 0.989506037639431 0.738777211300585 1 1 1 + 29 0.679033759292533 0.183736592589258 0.757220117231716 1 1 1 + 29 0.681580515754443 0.330910528275649 0.996292217732169 1 1 1 + 29 0.850916166942415 0.499140250997216 0.024607377082401 1 1 1 + 29 0.814801370748141 0.321046871482164 0.252784272241921 1 1 1 + 29 0.658061953209777 0.509233231961405 0.234686879660214 1 1 1 + 29 0.661016731820243 0.348626475976437 0.517772947841160 1 1 1 + 29 0.838130491234435 0.494326600328486 0.475049831883708 1 1 1 + 29 0.835257146831732 0.342308346918615 0.758236552952456 1 1 1 + 29 0.667313893899590 0.514548865327042 0.735492132987363 1 1 1 + 29 0.677594026662867 0.664182127383930 0.984911709987158 1 1 1 + 29 0.831121923085255 0.843699958790800 0.020205244315686 1 1 1 + 29 0.827394065588889 0.675934484588385 0.238830199719295 1 1 1 + 29 0.663702740355593 0.840185925268302 0.270241010645261 1 1 1 + 29 0.676994447856425 0.658492072353953 0.491462379716484 1 1 1 + 29 0.836808910963805 0.818659478452165 0.497007374523246 1 1 1 + 29 0.832419077039084 0.674879195788280 0.767253724072720 1 1 1 + 29 0.664747117402697 0.833327771257060 0.759417395095066 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002776464257585 -0.002074513016962 0.002114422443824 1 1 1 + 29 0.154214814868484 0.175502497213618 -0.017365713459066 1 1 1 + 29 0.156692761298931 -0.015246808837572 0.242813404272107 1 1 1 + 29 0.009814243096713 0.166546812992530 0.263484417618049 1 1 1 + 29 -0.023718963725491 -0.000889765209097 0.477425533658282 1 1 1 + 29 0.162400466337306 0.153453361051741 0.500359987559326 1 1 1 + 29 0.177022392368857 -0.009895651252008 0.733922059109952 1 1 1 + 29 0.005081021533433 0.162097685967635 0.729242309905805 1 1 1 + 29 -0.005633338088796 0.313904180398014 0.017789720279679 1 1 1 + 29 0.147371437063826 0.481400079478311 0.025040339218482 1 1 1 + 29 0.171515586593312 0.335855650391954 0.289056481529553 1 1 1 + 29 0.007672960662873 0.513767805589023 0.265266171311183 1 1 1 + 29 0.001371125655936 0.333665392892877 0.507643026802170 1 1 1 + 29 0.161200379354649 0.499100678745729 0.531963557847292 1 1 1 + 29 0.190892653072390 0.332804837076539 0.736285096251063 1 1 1 + 29 -0.011197830887473 0.487269226035915 0.762963021584551 1 1 1 + 29 -0.007056895042979 0.681668713018953 -0.006870813075910 1 1 1 + 29 0.160751139868742 0.825905270330631 -0.006049677359967 1 1 1 + 29 0.176327874394717 0.667722955620469 0.280364845053304 1 1 1 + 29 -0.003933291077752 0.824206320550069 0.267443945475932 1 1 1 + 29 -0.003038514361996 0.658156431633664 0.523284431305639 1 1 1 + 29 0.184372609344738 0.830240384770962 0.503672823810781 1 1 1 + 29 0.151337923460816 0.651563268815899 0.772442719135950 1 1 1 + 29 -0.001108566138136 0.851836040375312 0.723803233314850 1 1 1 + 29 0.337323679862462 0.015373899582479 0.019430767131047 1 1 1 + 29 0.508938588823323 0.157482389961408 -0.033790928325486 1 1 1 + 29 0.508799044802111 -0.002029816332138 0.235947473630800 1 1 1 + 29 0.322155413318526 0.165246813372704 0.276099811136957 1 1 1 + 29 0.345485505730969 0.010293257193713 0.494884286023604 1 1 1 + 29 0.513917696196244 0.177251704060540 0.492303717073868 1 1 1 + 29 0.516431278765576 -0.006626338288791 0.716838848669732 1 1 1 + 29 0.344053358090930 0.154334930828385 0.746385060718078 1 1 1 + 29 0.325680952733723 0.313478460907854 0.022829575186686 1 1 1 + 29 0.501643350939463 0.492428898803101 0.019091979366568 1 1 1 + 29 0.507043858933652 0.328114528829629 0.219859047018633 1 1 1 + 29 0.331274551014539 0.503889344867472 0.260275493699154 1 1 1 + 29 0.348167453708033 0.339775184762785 0.496670465353338 1 1 1 + 29 0.491520274591727 0.488679993098552 0.509778846140933 1 1 1 + 29 0.504971118177243 0.339073353914634 0.776126693971191 1 1 1 + 29 0.336227369602721 0.493077327480129 0.795940488638037 1 1 1 + 29 0.341262889145206 0.679164916707442 0.033455214426387 1 1 1 + 29 0.508466087395769 0.829165746466078 0.020219260363077 1 1 1 + 29 0.495579944812916 0.667585601208387 0.275420389475276 1 1 1 + 29 0.334300067526387 0.844099022374506 0.267693651288203 1 1 1 + 29 0.340845576375175 0.652391286426093 0.533647921822748 1 1 1 + 29 0.498487062264815 0.838612495376067 0.497985497146684 1 1 1 + 29 0.492137479764166 0.657833019925752 0.778186162380139 1 1 1 + 29 0.351728600800850 0.834740327061065 0.768179747288360 1 1 1 + 29 0.659936710186813 0.003131610445458 -0.023173697483982 1 1 1 + 29 0.837523062950148 0.156106625992022 0.004858416977192 1 1 1 + 29 0.817265227541197 0.009975409883031 0.229269859580762 1 1 1 + 29 0.649722410039769 0.163949666835605 0.238602974491172 1 1 1 + 29 0.678360896979526 0.009922072024921 0.487094904869653 1 1 1 + 29 0.823913800120195 0.175898468779388 0.503399024719304 1 1 1 + 29 0.819388131308857 -0.010493962360568 0.738777211300585 1 1 1 + 29 0.679033759292533 0.183736592589258 0.757220117231716 1 1 1 + 29 0.681580515754444 0.330910528275650 -0.003707782267831 1 1 1 + 29 0.850916166942415 0.499140250997216 0.024607377082400 1 1 1 + 29 0.814801370748141 0.321046871482164 0.252784272241920 1 1 1 + 29 0.658061953209776 0.509233231961405 0.234686879660214 1 1 1 + 29 0.661016731820243 0.348626475976437 0.517772947841160 1 1 1 + 29 0.838130491234433 0.494326600328485 0.475049831883708 1 1 1 + 29 0.835257146831732 0.342308346918615 0.758236552952456 1 1 1 + 29 0.667313893899591 0.514548865327043 0.735492132987363 1 1 1 + 29 0.677594026662867 0.664182127383930 -0.015088290012841 1 1 1 + 29 0.831121923085255 0.843699958790800 0.020205244315686 1 1 1 + 29 0.827394065588890 0.675934484588385 0.238830199719296 1 1 1 + 29 0.663702740355592 0.840185925268302 0.270241010645260 1 1 1 + 29 0.676994447856424 0.658492072353953 0.491462379716484 1 1 1 + 29 0.836808910963805 0.818659478452165 0.497007374523246 1 1 1 + 29 0.832419077039084 0.674879195788280 0.767253724072720 1 1 1 + 29 0.664747117402698 0.833327771257060 0.759417395095065 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.336031830180369 0.001084937582850 0.335202054144007 + 29 -0.767911897618886 1.161480115869120 -0.381801047836258 + 29 -0.386002590421023 -0.703385182839150 -0.383352236730671 + 29 0.736989228093326 0.074123950651252 0.414947391417756 + 29 -0.536757943359486 -0.303076489080198 -0.314030215329784 + 29 -0.283913108753803 -0.116753311948808 -0.418412457619538 + 29 0.132820372853372 -0.463573852928201 -0.877159575057632 + 29 0.733232986726974 0.220391937454466 -0.683056372219277 + 29 0.292924249449689 -1.047442206083175 0.356699948438124 + 29 -0.940643371319872 -0.477359485380197 0.788228362745491 + 29 0.356750574045779 -0.007632990535245 0.781794766582144 + 29 0.135501649243307 0.428635650579223 -0.016122197833516 + 29 0.247023733231421 0.096576514099310 0.158263884815830 + 29 -0.632766854177863 -0.239097255180956 0.729429178380332 + 29 1.026856351280982 0.704198662316700 -0.507719975606508 + 29 -0.690229884388945 -0.623495929916414 -0.002756689967853 + 29 -0.115275953495491 0.592831233587453 -0.576312618696924 + 29 -0.472724173065787 -0.500447073121333 -0.110552532714168 + 29 0.338382757523107 -0.016220111020367 0.561761656321289 + 29 -0.649468565261110 0.012885392012120 0.462218574351688 + 29 -0.129499145531902 -0.484096491151770 0.228336700787943 + 29 0.576376921730654 0.030763988392839 -0.699592755204962 + 29 -1.069463300001929 -0.464906124154640 0.063176521742972 + 29 -0.360445620576496 0.918745771534096 -0.922553751213195 + 29 0.555485082247278 0.694633131320008 0.510131466014104 + 29 0.512616787768369 -0.474532576990270 -0.999415370276623 + 29 0.630473992133086 -0.478910646299620 -0.761093213955611 + 29 -0.666323836122149 -0.081091886869127 0.843441060630064 + 29 0.261867856122803 0.740277016288945 -0.156790909865250 + 29 0.560208697320832 0.205809231619294 -0.616926967121841 + 29 0.494133594435535 -0.954937645790013 -0.878085257736117 + 29 0.420698472778324 -0.691554168070447 0.145595535922461 + 29 -0.234236856588488 -0.601283333154880 0.494812548112293 + 29 0.236814769179174 -0.954460245615462 0.506874183701448 + 29 0.408156464784504 0.123014713247073 -1.128826870748009 + 29 0.046635819559636 0.396816440094268 0.361846623616351 + 29 0.413738111518829 0.856449845930221 -0.425258077788507 + 29 -0.874250764797869 -1.066458255422093 0.096333773651883 + 29 0.355983828318443 0.191001992629004 0.622630150550274 + 29 0.506278260608392 -0.489502908031030 0.361635628654042 + 29 0.769659260358576 0.674172965469269 0.684597518911935 + 29 0.100535311278275 -0.043064984818546 0.401000828914172 + 29 -0.308423585212415 0.005232816729419 0.263631485206004 + 29 -0.267288838006270 0.363836060764560 0.846105013790731 + 29 0.667399115217464 -0.611136087286615 0.140422845881600 + 29 -0.306728921385323 0.779430222164052 -0.182054767959384 + 29 -0.721584615101873 -0.325330143879666 0.395074648525153 + 29 0.811634946776193 -0.130803407439904 0.117060798171198 + 29 -0.461917036160249 0.263292542126483 -0.605223735059603 + 29 0.113360569374887 -0.571613179625434 0.798787943540961 + 29 -0.761680189637615 0.264655715127176 -0.952677562377213 + 29 -1.137017260753251 -0.215748258519200 0.315264781495447 + 29 0.611173799623508 0.431253748242747 -0.366402003434019 + 29 -0.529169033272652 0.009967125163810 0.130317446260715 + 29 -0.862298501820071 -0.826547883410679 -0.358130506005540 + 29 0.394946773793574 1.022187035023707 0.691809745642542 + 29 0.571243996321149 -0.752169669013457 -0.195918039593382 + 29 0.770036687218960 0.148892356649614 0.221263504203058 + 29 -0.836236463400102 -0.457073732058728 -0.137002629012054 + 29 -0.850827823075550 0.643385561157416 -0.735045577518115 + 29 -0.399405275672498 0.462756711541206 0.784037785000201 + 29 0.456047125519173 -0.183898820876757 -0.626063994404786 + 29 0.024895120126153 0.433466149462866 0.336904195253016 + 29 -0.261569066667283 0.764626851353827 -0.830556232108813 + 29 0.819598978128673 -0.067598683492206 -0.986270264767057 + 29 0.257825417383795 0.217530955318524 0.914609600650427 + 29 -0.259613421346865 0.811949162632579 -0.345820110446056 + 29 -0.335844690290290 0.679298671199173 0.553983893394377 + 29 0.690133032026493 -0.497549162863272 -0.379738311772257 + 29 0.792959795563840 -0.667295009491024 -0.308623394695285 + 29 -0.511405343940021 0.284652248222649 0.753476783151562 + 29 0.122124071671884 0.885681988345285 0.778737597392135 + Velocity (bohr/fs) + 29 0.000664723929826 -0.000271831338391 -0.002940268277482 + 29 -0.004499497794989 -0.001443530666967 -0.003092783216646 + 29 -0.000521324480098 -0.005245003499512 -0.002695242688669 + 29 0.000779052013256 0.003189548150310 0.000766794696280 + 29 -0.009065440735092 -0.001554984441426 -0.002749169351457 + 29 0.001153152237508 -0.004743919874689 0.002748225085160 + 29 0.002129026481110 -0.002988874519147 -0.000735389646125 + 29 -0.000688878233059 -0.004212400644650 -0.002588389200007 + 29 -0.002017695217355 -0.006468712672287 0.005651463102822 + 29 -0.004729312693173 -0.005660694306021 0.003955330970663 + 29 -0.002767910668193 0.001139318642219 0.009198389929189 + 29 0.001662653246783 0.003491474542247 0.004489528758146 + 29 -0.000419562402413 -0.001102732050378 -0.001715834274970 + 29 0.000123331996374 0.002230558487698 0.008017471821566 + 29 0.007941350538156 -0.002252001218440 -0.001913966884593 + 29 -0.000964104212340 -0.001306162809243 0.005041679170043 + 29 -0.003223838715021 0.003298235928465 0.000698948077007 + 29 0.000034585033966 -0.000065250064937 -0.000417366319275 + 29 0.003040067253881 0.001397598567748 0.006598542303783 + 29 0.001599689410432 -0.004453216441355 0.003487026344386 + 29 0.000517253682346 -0.002653172305108 0.006206055165965 + 29 0.004410445630305 -0.002927890169886 0.004057301143841 + 29 -0.002089963597645 -0.006292406933285 0.004839345294029 + 29 0.001318484714619 0.006731868655532 -0.004678867751724 + 29 -0.000792426366371 0.002877119434561 0.004866031462522 + 29 0.000217137895083 -0.000821550404751 -0.006181140819324 + 29 0.000316458319371 0.004502206138809 -0.000504548741880 + 29 -0.001120266706316 -0.003177779992397 0.005914704723747 + 29 0.005130790420690 0.005155178865833 -0.002381140141291 + 29 0.002229637837004 0.003114128097462 0.000166269796927 + 29 0.004849719584899 0.000575330126219 -0.007285764888662 + 29 0.004356496372405 -0.001690254855179 -0.003424254601997 + 29 -0.000211038288218 -0.005090064596544 0.003433540105590 + 29 -0.000256056229323 -0.000730369612930 0.003638299138564 + 29 0.000876660684227 -0.002625980079208 -0.005049282373317 + 29 -0.000486560942507 0.000801873269179 0.000406896354675 + 29 0.005712243136063 -0.001875849889234 0.002121288687126 + 29 -0.000173999892048 0.000418855815585 -0.000260546425892 + 29 -0.000796873668239 -0.000402695297191 0.008726009303838 + 29 -0.002753460054732 -0.002096522266302 0.014170997520068 + 29 -0.000854685448560 0.002773878350059 0.007435813945491 + 29 0.002414477686912 -0.002561082802577 0.002127013151338 + 29 0.001245049337626 -0.000654880863840 0.007537177129290 + 29 -0.000669687126204 0.003611518419181 0.000568500936291 + 29 0.000055632440897 -0.003815260516462 0.010183786251196 + 29 0.002561717862593 -0.001574583086137 0.002172075299888 + 29 0.000761773071545 -0.000923566207722 0.006522527911666 + 29 0.005191321800505 0.000148080762953 0.005868899621941 + 29 0.000667434385117 0.000408097918485 -0.003492611450478 + 29 0.002669018237561 -0.004183158748733 -0.002605815592327 + 29 -0.006323824606285 0.002992761536198 -0.002043660855811 + 29 -0.003292683230312 -0.001631400739150 -0.003452143522673 + 29 0.003482981822616 0.002626859144233 -0.002639121120699 + 29 -0.003820632592232 0.005629262194379 0.000765041503093 + 29 -0.001482364321143 -0.000274294283745 -0.001903590706948 + 29 0.006378001800283 0.004169774692018 -0.002390227181292 + 29 0.004262431921463 0.003457533637359 -0.002372849432002 + 29 0.004333107355947 0.000562368711999 0.006935650610801 + 29 -0.004257099007620 -0.003088543708396 0.004477257520778 + 29 -0.000414954748271 0.002052989853443 -0.001477165994061 + 29 0.001839885723109 0.004927092953789 0.000660472061138 + 29 -0.000260560933967 -0.002633817923704 -0.006855895589025 + 29 -0.002384280774281 0.000279882306046 0.001435447993114 + 29 0.002617952455335 0.004195110014545 0.000381047930700 + 29 0.001046405799757 -0.000837770714761 -0.000596046833812 + 29 -0.002773154470679 0.004868501222973 0.002637424255298 + 29 -0.002003844087385 0.000006152202739 -0.003007799916125 + 29 0.002835167091981 -0.000920796814311 0.004304759775473 + 29 0.000248367609409 -0.000692902200083 -0.001447546385761 + 29 -0.003427946037270 -0.002613805716982 -0.000293714558310 + 29 0.001666756451049 0.001749582187298 0.002534462834557 + 29 -0.002161258719903 -0.005236062489279 -0.001563605498269 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459091E+06 + 29 0.1661598727E+03 -0.1678840888E+04 0.1899651949E+02 + 29 0.1662746644E+03 -0.1678780988E+04 0.1899965182E+02 + 29 0.1661870730E+03 -0.1678666108E+04 0.1899921926E+02 + 29 0.1662178456E+03 -0.1678376112E+04 0.1900169389E+02 + 29 0.1662437352E+03 -0.1678455220E+04 0.1900060741E+02 + 29 0.1663083256E+03 -0.1678110552E+04 0.1900493320E+02 + 29 0.1661828544E+03 -0.1678697445E+04 0.1900311267E+02 + 29 0.1662076518E+03 -0.1679105331E+04 0.1899201602E+02 + 29 0.1663099822E+03 -0.1678573989E+04 0.1900017016E+02 + 29 0.1662100036E+03 -0.1679281914E+04 0.1899298195E+02 + 29 0.1662359555E+03 -0.1678238349E+04 0.1900242959E+02 + 29 0.1663041068E+03 -0.1678505658E+04 0.1900256348E+02 + 29 0.1661885300E+03 -0.1678386490E+04 0.1899983750E+02 + 29 0.1662903980E+03 -0.1678158625E+04 0.1900355673E+02 + 29 0.1662758775E+03 -0.1678796817E+04 0.1899705202E+02 + 29 0.1662857988E+03 -0.1678309055E+04 0.1900267514E+02 + 29 0.1662997571E+03 -0.1678444091E+04 0.1900126941E+02 + 29 0.1661357227E+03 -0.1678762924E+04 0.1900226981E+02 + 29 0.1661997344E+03 -0.1678783893E+04 0.1899654827E+02 + 29 0.1662472842E+03 -0.1678547753E+04 0.1899613123E+02 + 29 0.1662249075E+03 -0.1678417278E+04 0.1899896137E+02 + 29 0.1662797715E+03 -0.1678901558E+04 0.1899611883E+02 + 29 0.1662290278E+03 -0.1678926380E+04 0.1899880599E+02 + 29 0.1662068197E+03 -0.1678557166E+04 0.1899987805E+02 + 29 0.1661855715E+03 -0.1679263512E+04 0.1899097093E+02 + 29 0.1663241929E+03 -0.1678026340E+04 0.1900567301E+02 + 29 0.1662867600E+03 -0.1678156287E+04 0.1900005488E+02 + 29 0.1663146314E+03 -0.1678610159E+04 0.1899923266E+02 + 29 0.1663093923E+03 -0.1677933442E+04 0.1900738900E+02 + 29 0.1661554230E+03 -0.1678755537E+04 0.1899454328E+02 + 29 0.1663231451E+03 -0.1678180749E+04 0.1900260635E+02 + 29 0.1661627296E+03 -0.1678572634E+04 0.1900043214E+02 + 29 0.1661642010E+03 -0.1678609572E+04 0.1900074788E+02 + 29 0.1663573701E+03 -0.1678115417E+04 0.1900887088E+02 + 29 0.1662688819E+03 -0.1678525250E+04 0.1899652427E+02 + 29 0.1661921653E+03 -0.1678614021E+04 0.1899615061E+02 + 29 0.1663569729E+03 -0.1678559536E+04 0.1899832520E+02 + 29 0.1663665755E+03 -0.1678402333E+04 0.1900269240E+02 + 29 0.1662103080E+03 -0.1678497963E+04 0.1899574047E+02 + 29 0.1662072139E+03 -0.1678520707E+04 0.1900009944E+02 + 29 0.1662246556E+03 -0.1678514873E+04 0.1900376982E+02 + 29 0.1662211173E+03 -0.1678495674E+04 0.1899823499E+02 + 29 0.1662036557E+03 -0.1678483575E+04 0.1899759277E+02 + 29 0.1662984792E+03 -0.1678223244E+04 0.1900298470E+02 + 29 0.1662073101E+03 -0.1678714533E+04 0.1899724830E+02 + 29 0.1662714704E+03 -0.1678444383E+04 0.1900074764E+02 + 29 0.1662290474E+03 -0.1678380509E+04 0.1900143463E+02 + 29 0.1661560200E+03 -0.1679003984E+04 0.1899430112E+02 + 29 0.1663039794E+03 -0.1677894726E+04 0.1900330597E+02 + 29 0.1662828548E+03 -0.1678446880E+04 0.1899937181E+02 + 29 0.1663837894E+03 -0.1678301095E+04 0.1900033816E+02 + 29 0.1663572914E+03 -0.1677957865E+04 0.1900485108E+02 + 29 0.1663097300E+03 -0.1678226888E+04 0.1900008128E+02 + 29 0.1661847065E+03 -0.1678486113E+04 0.1899985011E+02 + 29 0.1662008581E+03 -0.1678453425E+04 0.1899972275E+02 + 29 0.1662995420E+03 -0.1678051650E+04 0.1900403812E+02 + 29 0.1663019411E+03 -0.1678164919E+04 0.1900126136E+02 + 29 0.1661539665E+03 -0.1678560449E+04 0.1899808044E+02 + 29 0.1662238084E+03 -0.1678811665E+04 0.1899804272E+02 + 29 0.1661930008E+03 -0.1678457350E+04 0.1900203781E+02 + 29 0.1662350120E+03 -0.1678403898E+04 0.1899960449E+02 + 29 0.1661935301E+03 -0.1678705149E+04 0.1899606677E+02 + 29 0.1662525211E+03 -0.1678213263E+04 0.1900556749E+02 + 29 0.1662573707E+03 -0.1678664983E+04 0.1899736145E+02 + 29 0.1662857389E+03 -0.1678359295E+04 0.1900130386E+02 + 29 0.1662566382E+03 -0.1678450845E+04 0.1899782354E+02 + 29 0.1662714333E+03 -0.1677880204E+04 0.1900631711E+02 + 29 0.1662258843E+03 -0.1678343072E+04 0.1899893573E+02 + 29 0.1662158283E+03 -0.1678624873E+04 0.1899838243E+02 + 29 0.1662831244E+03 -0.1677987264E+04 0.1900549962E+02 + 29 0.1662931655E+03 -0.1678577619E+04 0.1899853907E+02 + 29 0.1662234391E+03 -0.1678485522E+04 0.1899820439E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5300000000E+02, Etot,Ep,Ek (eV) = -0.3576738163E+06 -0.3576759170E+06 0.2100686154E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5300000000E+02 0.22572E+03 0.50000E+03 0.56445E+03 0.10000E+03 0.29916E+05 + TOTAL MOMENTUM + 0.13388E+01 -0.12630E+01 0.56288E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8428519578E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718086E+03 -0.304313E+01 0.552222E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.304313E+01 0.719344E+03 -0.292389E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.552244E+00 -0.292419E+00 0.718897E+03 + Pressure Internal(Hartree/bohr^3) + -0.4574849190E-02 0.1938744259E-04 -0.3518215762E-05 + 0.1938744259E-04 -0.4582865581E-02 0.1862876989E-05 + -0.3518215762E-05 0.1862876989E-05 -0.4580014077E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997256788725566 0.997912841255491 0.001905857705228 1 1 1 + 29 0.154010987793856 0.175427267128034 0.982422601359981 1 1 1 + 29 0.156671221009953 0.984514252666829 0.242629459390540 1 1 1 + 29 0.009845313063628 0.166694585391910 0.263533543468919 1 1 1 + 29 0.975863311301170 0.999040057462611 0.477237101342074 1 1 1 + 29 0.162456063409534 0.153233619768726 0.500556031646241 1 1 1 + 29 0.177120448178764 0.989968627719771 0.733879968421021 1 1 1 + 29 0.005043869854852 0.161900300376190 0.729068958432781 1 1 1 + 29 0.994270807016357 0.313610752800769 0.018180108098820 1 1 1 + 29 0.147158132369414 0.481140234935847 0.025307917272597 1 1 1 + 29 0.171384406203568 0.335908673618986 0.289689772191158 1 1 1 + 29 0.007749314831117 0.513927137952586 0.265579435108723 1 1 1 + 29 0.001349892871203 0.333613449121456 0.507521707449369 1 1 1 + 29 0.161210535246079 0.499206054056776 0.532515041485457 1 1 1 + 29 0.191254691290690 0.332695214641359 0.736156940334961 1 1 1 + 29 0.988762168826580 0.487212856209728 0.763314651644800 1 1 1 + 29 0.992794025876251 0.681817913794373 0.993183971828512 1 1 1 + 29 0.160756051281720 0.825905733881860 0.993922374807255 1 1 1 + 29 0.176466850359767 0.667788046960961 0.280819131633734 1 1 1 + 29 0.996145621223246 0.823999188891684 0.267682281785365 1 1 1 + 29 0.996986439065603 0.658036461689562 0.523714841297088 1 1 1 + 29 0.184573634626719 0.830104044559492 0.503963108816034 1 1 1 + 29 0.151248229182023 0.651273967284673 0.772779547527860 1 1 1 + 29 0.998955252491164 0.852142602127858 0.723486604628688 1 1 1 + 29 0.337282956089909 0.015502810150572 0.019764771508446 1 1 1 + 29 0.508945101888594 0.157447510048760 0.965788481795904 1 1 1 + 29 0.508809351929031 0.998182849636480 0.235920264900069 1 1 1 + 29 0.322107985573199 0.165099636798534 0.276503455011610 1 1 1 + 29 0.345722219550368 0.010527761703033 0.494719871443543 1 1 1 + 29 0.514017443038388 0.177395049749760 0.492321779308903 1 1 1 + 29 0.516653301764334 0.993407083547193 0.716339951714085 1 1 1 + 29 0.344252963035100 0.154261179164910 0.746144730801765 1 1 1 + 29 0.325672777895867 0.313246012422314 0.023063839767514 1 1 1 + 29 0.501629791323647 0.492401611926465 0.019340397184629 1 1 1 + 29 0.507081764912373 0.327991580542030 0.219518748223415 1 1 1 + 29 0.331251603633127 0.503923853030506 0.260300077248999 1 1 1 + 29 0.348430139485015 0.339681986627857 0.496822859342193 1 1 1 + 29 0.491518294274872 0.488706919359037 0.509759666128068 1 1 1 + 29 0.504931581781640 0.339053296813502 0.776728709725169 1 1 1 + 29 0.336095816138503 0.492983275424778 0.796924967686779 1 1 1 + 29 0.341217774105916 0.679289170307623 0.033966603818740 1 1 1 + 29 0.508577640187253 0.829046976010563 0.020363392544883 1 1 1 + 29 0.495639985703066 0.667555117526264 0.275943260481839 1 1 1 + 29 0.334270799883309 0.844264388718987 0.267724428862577 1 1 1 + 29 0.340843498990607 0.652218175749964 0.534356655940248 1 1 1 + 29 0.498608306656266 0.838533842142546 0.498138883628303 1 1 1 + 29 0.492177939112856 0.657792354384967 0.778636895049745 1 1 1 + 29 0.351964287029670 0.834748125793940 0.768587810840859 1 1 1 + 29 0.659970968890082 0.003148744052673 0.976589075718506 1 1 1 + 29 0.837646360369034 0.155916134578530 0.004668317193522 1 1 1 + 29 0.816976539220688 0.010112701697466 0.229137323091490 1 1 1 + 29 0.649577270274293 0.163875326452613 0.238358921122388 1 1 1 + 29 0.678518558891515 0.010041187874465 0.486914696168534 1 1 1 + 29 0.823739866884679 0.176160118166568 0.503451011857166 1 1 1 + 29 0.819325238203016 0.989499061020854 0.738648210978474 1 1 1 + 29 0.679327529237769 0.183923313067959 0.757046173715529 1 1 1 + 29 0.681774695363800 0.331076534276420 0.996128791476113 1 1 1 + 29 0.851112243244480 0.499165356499839 0.025088742401057 1 1 1 + 29 0.814609290885456 0.320906471150350 0.253097947351726 1 1 1 + 29 0.658048606592128 0.509324184727463 0.234591568634347 1 1 1 + 29 0.661105063994083 0.348852315530523 0.517810789982836 1 1 1 + 29 0.838115190155809 0.494205432395224 0.474578271799062 1 1 1 + 29 0.835146121447274 0.342318330250819 0.758333128015026 1 1 1 + 29 0.667437437199915 0.514738563578544 0.735527412921629 1 1 1 + 29 0.677636949313732 0.664143649634057 0.984880480634699 1 1 1 + 29 0.830991190200781 0.843924787935955 0.020379588248459 1 1 1 + 29 0.827302715882155 0.675929096602254 0.238624064020335 1 1 1 + 29 0.663836901578051 0.840138367992538 0.270535412881451 1 1 1 + 29 0.677001172363174 0.658463334474130 0.491365409921799 1 1 1 + 29 0.836643995520212 0.818542618980830 0.496990126250064 1 1 1 + 29 0.832500142655481 0.674958549223106 0.767422576618281 1 1 1 + 29 0.664645781443580 0.833078143821343 0.759300188069939 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002743211274436 -0.002087158744509 0.001905857705228 1 1 1 + 29 0.154010987793856 0.175427267128034 -0.017577398640018 1 1 1 + 29 0.156671221009954 -0.015485747333171 0.242629459390540 1 1 1 + 29 0.009845313063628 0.166694585391910 0.263533543468919 1 1 1 + 29 -0.024136688698830 -0.000959942537390 0.477237101342074 1 1 1 + 29 0.162456063409534 0.153233619768726 0.500556031646242 1 1 1 + 29 0.177120448178764 -0.010031372280230 0.733879968421022 1 1 1 + 29 0.005043869854852 0.161900300376191 0.729068958432781 1 1 1 + 29 -0.005729192983643 0.313610752800769 0.018180108098820 1 1 1 + 29 0.147158132369413 0.481140234935847 0.025307917272597 1 1 1 + 29 0.171384406203568 0.335908673618986 0.289689772191159 1 1 1 + 29 0.007749314831118 0.513927137952586 0.265579435108723 1 1 1 + 29 0.001349892871202 0.333613449121456 0.507521707449368 1 1 1 + 29 0.161210535246079 0.499206054056775 0.532515041485457 1 1 1 + 29 0.191254691290691 0.332695214641359 0.736156940334960 1 1 1 + 29 -0.011237831173420 0.487212856209726 0.763314651644801 1 1 1 + 29 -0.007205974123749 0.681817913794372 -0.006816028171488 1 1 1 + 29 0.160756051281720 0.825905733881859 -0.006077625192745 1 1 1 + 29 0.176466850359767 0.667788046960961 0.280819131633735 1 1 1 + 29 -0.003854378776754 0.823999188891684 0.267682281785364 1 1 1 + 29 -0.003013560934397 0.658036461689562 0.523714841297088 1 1 1 + 29 0.184573634626719 0.830104044559491 0.503963108816034 1 1 1 + 29 0.151248229182022 0.651273967284673 0.772779547527859 1 1 1 + 29 -0.001044747508835 0.852142602127857 0.723486604628687 1 1 1 + 29 0.337282956089908 0.015502810150573 0.019764771508446 1 1 1 + 29 0.508945101888594 0.157447510048760 -0.034211518204096 1 1 1 + 29 0.508809351929031 -0.001817150363521 0.235920264900069 1 1 1 + 29 0.322107985573199 0.165099636798534 0.276503455011610 1 1 1 + 29 0.345722219550367 0.010527761703033 0.494719871443543 1 1 1 + 29 0.514017443038388 0.177395049749760 0.492321779308903 1 1 1 + 29 0.516653301764334 -0.006592916452808 0.716339951714086 1 1 1 + 29 0.344252963035100 0.154261179164909 0.746144730801765 1 1 1 + 29 0.325672777895867 0.313246012422314 0.023063839767515 1 1 1 + 29 0.501629791323646 0.492401611926464 0.019340397184629 1 1 1 + 29 0.507081764912373 0.327991580542030 0.219518748223415 1 1 1 + 29 0.331251603633127 0.503923853030506 0.260300077248998 1 1 1 + 29 0.348430139485015 0.339681986627856 0.496822859342193 1 1 1 + 29 0.491518294274872 0.488706919359036 0.509759666128068 1 1 1 + 29 0.504931581781640 0.339053296813502 0.776728709725169 1 1 1 + 29 0.336095816138504 0.492983275424778 0.796924967686779 1 1 1 + 29 0.341217774105915 0.679289170307623 0.033966603818741 1 1 1 + 29 0.508577640187253 0.829046976010563 0.020363392544883 1 1 1 + 29 0.495639985703067 0.667555117526263 0.275943260481839 1 1 1 + 29 0.334270799883310 0.844264388718988 0.267724428862577 1 1 1 + 29 0.340843498990607 0.652218175749964 0.534356655940248 1 1 1 + 29 0.498608306656267 0.838533842142546 0.498138883628303 1 1 1 + 29 0.492177939112855 0.657792354384967 0.778636895049744 1 1 1 + 29 0.351964287029670 0.834748125793940 0.768587810840858 1 1 1 + 29 0.659970968890082 0.003148744052672 -0.023410924281494 1 1 1 + 29 0.837646360369034 0.155916134578530 0.004668317193522 1 1 1 + 29 0.816976539220688 0.010112701697465 0.229137323091490 1 1 1 + 29 0.649577270274293 0.163875326452613 0.238358921122388 1 1 1 + 29 0.678518558891514 0.010041187874465 0.486914696168534 1 1 1 + 29 0.823739866884679 0.176160118166568 0.503451011857167 1 1 1 + 29 0.819325238203017 -0.010500938979145 0.738648210978474 1 1 1 + 29 0.679327529237769 0.183923313067959 0.757046173715530 1 1 1 + 29 0.681774695363801 0.331076534276421 -0.003871208523887 1 1 1 + 29 0.851112243244480 0.499165356499839 0.025088742401056 1 1 1 + 29 0.814609290885456 0.320906471150351 0.253097947351725 1 1 1 + 29 0.658048606592128 0.509324184727463 0.234591568634346 1 1 1 + 29 0.661105063994082 0.348852315530523 0.517810789982836 1 1 1 + 29 0.838115190155808 0.494205432395223 0.474578271799061 1 1 1 + 29 0.835146121447274 0.342318330250819 0.758333128015026 1 1 1 + 29 0.667437437199915 0.514738563578544 0.735527412921629 1 1 1 + 29 0.677636949313732 0.664143649634057 -0.015119519365301 1 1 1 + 29 0.830991190200781 0.843924787935954 0.020379588248459 1 1 1 + 29 0.827302715882155 0.675929096602254 0.238624064020335 1 1 1 + 29 0.663836901578050 0.840138367992538 0.270535412881450 1 1 1 + 29 0.677001172363173 0.658463334474130 0.491365409921799 1 1 1 + 29 0.836643995520211 0.818542618980831 0.496990126250065 1 1 1 + 29 0.832500142655481 0.674958549223106 0.767422576618282 1 1 1 + 29 0.664645781443581 0.833078143821344 0.759300188069938 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.332997652007820 0.006600220640126 0.322892728694480 + 29 -0.785526782393294 1.160332776997773 -0.381004112101267 + 29 -0.370058671294173 -0.717168623468731 -0.400834655970075 + 29 0.730636361797071 0.102953677732626 0.400572078685972 + 29 -0.542980741106685 -0.318224085807184 -0.296140479349324 + 29 -0.271983209828487 -0.118707271239588 -0.410423307784598 + 29 0.120675718537384 -0.472720819417825 -0.880545544308638 + 29 0.739931292907305 0.214829715824714 -0.681929667483869 + 29 0.299576445808782 -1.071977473216915 0.374697844746235 + 29 -0.944849091981523 -0.475073506156172 0.787427196376444 + 29 0.326784193600478 -0.007409596580344 0.789783094506494 + 29 0.125797008405455 0.422979762257316 -0.019567045092956 + 29 0.252100536479478 0.088843004173075 0.133098120319819 + 29 -0.631760653120634 -0.224920803324829 0.742041226303455 + 29 1.041363176989593 0.709187779215333 -0.509169087519156 + 29 -0.680396608248823 -0.610373281220603 0.006150756356943 + 29 -0.126573647822822 0.586926889676611 -0.576838878519230 + 29 -0.470527661443584 -0.492467287695197 -0.104770923731500 + 29 0.340176501487334 -0.009933908329160 0.562284750510066 + 29 -0.641471702728086 0.011569058305872 0.461137560933018 + 29 -0.119824660167399 -0.496170938476249 0.231035250472737 + 29 0.571385232247891 0.019427636283069 -0.698357002393850 + 29 -1.077247171704208 -0.483586015162656 0.051304990544965 + 29 -0.356284731373628 0.935121620643998 -0.926471886575882 + 29 0.553297783420926 0.688660236204000 0.524873791469629 + 29 0.503411608140893 -0.460205250741806 -1.008521727768642 + 29 0.624837549183432 -0.451700212879950 -0.757724634621543 + 29 -0.660317295230170 -0.108282209160232 0.864655395402950 + 29 0.263852984816565 0.774695742984588 -0.173230166603286 + 29 0.545844057486588 0.202502414973309 -0.614365641853727 + 29 0.493220767299495 -0.957512129733187 -0.892069823904282 + 29 0.429814404502076 -0.687577956259496 0.132945290475287 + 29 -0.217204843844077 -0.589886189695516 0.485571663987415 + 29 0.233842962890619 -0.965877342829456 0.505448459245766 + 29 0.405280742355224 0.124293640847321 -1.133380295212762 + 29 0.048958907157456 0.403696055314140 0.351096457161306 + 29 0.421669585931959 0.850405323339387 -0.412255003220269 + 29 -0.880064545667136 -1.061688034552610 0.079839827140623 + 29 0.346855388200208 0.173146436066744 0.649192569691212 + 29 0.500491966307965 -0.503431756055506 0.370206794053071 + 29 0.762477799766002 0.677160076981461 0.694217011995224 + 29 0.092736838295874 -0.053233271377179 0.381322804002017 + 29 -0.289908692643461 -0.002288347580118 0.278853344370700 + 29 -0.283297502586957 0.366844416220428 0.836940105873538 + 29 0.664787798621086 -0.612818311748675 0.145314549927408 + 29 -0.292294592675775 0.777559965584890 -0.170027439779297 + 29 -0.712069058718916 -0.315954333623267 0.399130799794819 + 29 0.817137005512680 -0.135810936890290 0.124477689189622 + 29 -0.447566123405570 0.265310817668517 -0.597791595345476 + 29 0.120985325611213 -0.585205055191238 0.798613220124277 + 29 -0.781701626440153 0.265089384259730 -0.955172479237487 + 29 -1.142784875995722 -0.229660115183165 0.321732258256864 + 29 0.617861442962978 0.432900872832266 -0.370924008660066 + 29 -0.546017591155010 0.026995917733022 0.133327901849715 + 29 -0.854284642288905 -0.820149412577671 -0.361896329273074 + 29 0.422401025919507 1.031266160609725 0.672004216411216 + 29 0.573687395548516 -0.744191229565098 -0.213611955050316 + 29 0.771002806170111 0.160995392448685 0.226364075074986 + 29 -0.839809715871550 -0.455929964229621 -0.108714390302453 + 29 -0.851837129863673 0.653441804356612 -0.738244858952117 + 29 -0.375387486204868 0.466872847040294 0.773810613218612 + 29 0.453566425276648 -0.199327765340957 -0.643521497598371 + 29 -0.003122716664120 0.415474482292104 0.340723652312027 + 29 -0.256681503813763 0.775944445176415 -0.825650573378206 + 29 0.816823425115024 -0.068313549322308 -0.991256396210878 + 29 0.249851669511291 0.231374151902773 0.920268098922453 + 29 -0.263970287009545 0.804024538824369 -0.356033821087292 + 29 -0.314695063647190 0.671090695310261 0.564631776602028 + 29 0.684874473935867 -0.490348322310854 -0.390447091548422 + 29 0.776599829734027 -0.663456296931623 -0.314654873977764 + 29 -0.508343230457167 0.283553229664234 0.757944769887829 + 29 0.116534574702696 0.871636539772026 0.773112418723244 + Velocity (bohr/fs) + 29 0.000698636431466 -0.000249212610606 -0.002774507648163 + 29 -0.003894487621316 -0.001636407876324 -0.002718769177074 + 29 -0.000372179129150 -0.004593302713855 -0.002352915745818 + 29 0.000509823175836 0.002887478633122 0.000588113165827 + 29 -0.008127791062727 -0.001334311080574 -0.002426023967131 + 29 0.001129004715005 -0.004298472047748 0.002622617633877 + 29 0.001908829834093 -0.002600104028774 -0.000430159526940 + 29 -0.000831027896307 -0.003905270582529 -0.002175672583899 + 29 -0.001923279068515 -0.005614545387948 0.005058928249895 + 29 -0.004058725069404 -0.005037025808073 0.003394662695139 + 29 -0.002620651116474 0.001042161703404 0.008181673429218 + 29 0.001482001490528 0.003070553006054 0.004103441636886 + 29 -0.000451511711771 -0.001032139924307 -0.001606385352031 + 29 0.000286105528887 0.002099974531140 0.007117335583966 + 29 0.006965959616695 -0.002249819040461 -0.001607749103011 + 29 -0.000692069435492 -0.001023104199099 0.004602143466848 + 29 -0.002909895104079 0.002849116509774 0.000796309683499 + 29 0.000161002982533 0.000076676854499 -0.000351472731344 + 29 0.002682204087829 0.001279473209164 0.005869650233278 + 29 0.001637514134067 -0.004068750087742 0.003056648168804 + 29 0.000506418457123 -0.002287603668076 0.005602548459435 + 29 0.003868856424341 -0.002679793068496 0.003895780754735 + 29 -0.001613388256097 -0.005614264568536 0.004402187401190 + 29 0.001302007823151 0.005891221836186 -0.004017677136243 + 29 -0.000875559014806 0.002436745796028 0.004300238305012 + 29 0.000058811730200 -0.000621741558675 -0.005367314875791 + 29 0.000116648892523 0.004237813148385 -0.000252201425486 + 29 -0.000840667568764 -0.002875048060521 0.005165225318266 + 29 0.004611822243488 0.004498344875988 -0.002128486903671 + 29 0.001883694143070 0.002786897599350 0.000320743577715 + 29 0.004291885494954 0.000787645772371 -0.006408367055333 + 29 0.003860393062723 -0.001353813924128 -0.003164263413676 + 29 -0.000130714041935 -0.004483332488367 0.002999994738205 + 29 -0.000298338887603 -0.000403260790047 0.003182539221711 + 29 0.000688696860936 -0.002431223441797 -0.004299137672391 + 29 -0.000457304493099 0.000622196021750 0.000273632859351 + 29 0.005100143174430 -0.001946694801507 0.002051470573363 + 29 0.000081874752824 0.000674395664554 -0.000262029904924 + 29 -0.000823916767286 -0.000417592592060 0.007791562916136 + 29 -0.002651812277461 -0.001777693036758 0.012836452062859 + 29 -0.000990487335172 0.002346881265618 0.006599047086984 + 29 0.002177685382302 -0.002324829381464 0.001834427878137 + 29 0.001218721598098 -0.000598252600234 0.006806341139996 + 29 -0.000535815750405 0.003196736787690 0.000288049426314 + 29 -0.000132010754116 -0.003315049970838 0.009257692280739 + 29 0.002420818884920 -0.001651100758976 0.002031225063225 + 29 0.000892152951421 -0.000755139701291 0.005845515469433 + 29 0.004515725044925 0.000171768635840 0.005324645518673 + 29 0.000734105095444 0.000300024267077 -0.003023372970740 + 29 0.002404422490852 -0.003660120867451 -0.002598070302853 + 29 -0.005561317347369 0.002659437918532 -0.001603893566337 + 29 -0.002693102990380 -0.001428207777430 -0.003238909716743 + 29 0.003011011602199 0.002279514683814 -0.002308111790243 + 29 -0.003340367624168 0.005133948810791 0.000662238993357 + 29 -0.001117724259309 -0.000024452183798 -0.001639011017729 + 29 0.005710400337708 0.003524869123472 -0.002369205003099 + 29 0.003734121367780 0.003361749478344 -0.002110008265719 + 29 0.003744289175565 0.000470871350290 0.006270216387410 + 29 -0.003656375075538 -0.002694289133787 0.004121058393198 + 29 -0.000145183107054 0.001696252626981 -0.001146362463634 + 29 0.001785968168854 0.004370441374674 0.000389190045049 + 29 -0.000362683349425 -0.002351858788320 -0.006084620733058 + 29 -0.002179625960829 0.000139019082502 0.001217455786077 + 29 0.002461072721238 0.003618373997214 0.000575122422004 + 29 0.000730731904371 -0.000746161475068 -0.000272788624059 + 29 -0.002601307638155 0.004382915699608 0.002155960295383 + 29 -0.001757488802316 -0.000216122137839 -0.002649550431641 + 29 0.002677522843363 -0.001025902374999 0.003776373927917 + 29 0.000038063785659 -0.000497002682533 -0.001215800112225 + 29 -0.003344782691251 -0.002203573202783 -0.000182611352761 + 29 0.001661528411575 0.001519247222561 0.002106349164201 + 29 -0.002005786872745 -0.005021197471525 -0.001640373870450 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459096E+06 + 29 0.1661607891E+03 -0.1678836515E+04 0.1899646754E+02 + 29 0.1662760267E+03 -0.1678786579E+04 0.1899961686E+02 + 29 0.1661877648E+03 -0.1678672203E+04 0.1899918907E+02 + 29 0.1662182335E+03 -0.1678379557E+04 0.1900170941E+02 + 29 0.1662442969E+03 -0.1678470689E+04 0.1900066205E+02 + 29 0.1663090863E+03 -0.1678111685E+04 0.1900497369E+02 + 29 0.1661839497E+03 -0.1678695701E+04 0.1900320303E+02 + 29 0.1662089337E+03 -0.1679127677E+04 0.1899200769E+02 + 29 0.1663143191E+03 -0.1678573144E+04 0.1900021002E+02 + 29 0.1662111887E+03 -0.1679271667E+04 0.1899284071E+02 + 29 0.1662354944E+03 -0.1678243515E+04 0.1900243878E+02 + 29 0.1663072101E+03 -0.1678502731E+04 0.1900263328E+02 + 29 0.1661884122E+03 -0.1678380985E+04 0.1899975503E+02 + 29 0.1662931951E+03 -0.1678159361E+04 0.1900362593E+02 + 29 0.1662784168E+03 -0.1678805589E+04 0.1899700077E+02 + 29 0.1662855204E+03 -0.1678327490E+04 0.1900275678E+02 + 29 0.1663013893E+03 -0.1678455149E+04 0.1900134655E+02 + 29 0.1661362028E+03 -0.1678764937E+04 0.1900231107E+02 + 29 0.1662013763E+03 -0.1678769123E+04 0.1899646790E+02 + 29 0.1662468352E+03 -0.1678552819E+04 0.1899601960E+02 + 29 0.1662255041E+03 -0.1678423410E+04 0.1899897921E+02 + 29 0.1662816575E+03 -0.1678901471E+04 0.1899606049E+02 + 29 0.1662318543E+03 -0.1678915382E+04 0.1899884776E+02 + 29 0.1662091653E+03 -0.1678564297E+04 0.1899984436E+02 + 29 0.1661865327E+03 -0.1679265152E+04 0.1899090731E+02 + 29 0.1663263624E+03 -0.1678028080E+04 0.1900579291E+02 + 29 0.1662857193E+03 -0.1678157283E+04 0.1899995176E+02 + 29 0.1663196044E+03 -0.1678614720E+04 0.1899936961E+02 + 29 0.1663144472E+03 -0.1677919500E+04 0.1900745122E+02 + 29 0.1661559793E+03 -0.1678756389E+04 0.1899452664E+02 + 29 0.1663252986E+03 -0.1678190115E+04 0.1900272310E+02 + 29 0.1661642026E+03 -0.1678569957E+04 0.1900051416E+02 + 29 0.1661637717E+03 -0.1678612158E+04 0.1900071289E+02 + 29 0.1663621422E+03 -0.1678108040E+04 0.1900902350E+02 + 29 0.1662708394E+03 -0.1678518033E+04 0.1899636612E+02 + 29 0.1661913902E+03 -0.1678621654E+04 0.1899606951E+02 + 29 0.1663581988E+03 -0.1678563542E+04 0.1899834555E+02 + 29 0.1663666672E+03 -0.1678415807E+04 0.1900270624E+02 + 29 0.1662111252E+03 -0.1678500307E+04 0.1899557662E+02 + 29 0.1662084632E+03 -0.1678512098E+04 0.1899999055E+02 + 29 0.1662257224E+03 -0.1678509049E+04 0.1900378084E+02 + 29 0.1662202112E+03 -0.1678488283E+04 0.1899808311E+02 + 29 0.1662044253E+03 -0.1678491877E+04 0.1899762869E+02 + 29 0.1662993760E+03 -0.1678224187E+04 0.1900301202E+02 + 29 0.1662083812E+03 -0.1678745629E+04 0.1899736823E+02 + 29 0.1662717323E+03 -0.1678434783E+04 0.1900066993E+02 + 29 0.1662302819E+03 -0.1678379392E+04 0.1900148358E+02 + 29 0.1661566350E+03 -0.1679012486E+04 0.1899421838E+02 + 29 0.1663030823E+03 -0.1677899451E+04 0.1900335903E+02 + 29 0.1662850156E+03 -0.1678446780E+04 0.1899937309E+02 + 29 0.1663889027E+03 -0.1678289815E+04 0.1900039728E+02 + 29 0.1663605541E+03 -0.1677954590E+04 0.1900493580E+02 + 29 0.1663133216E+03 -0.1678222075E+04 0.1900008288E+02 + 29 0.1661889977E+03 -0.1678468605E+04 0.1899988841E+02 + 29 0.1662013200E+03 -0.1678456392E+04 0.1899974289E+02 + 29 0.1663020157E+03 -0.1678037230E+04 0.1900403055E+02 + 29 0.1663020385E+03 -0.1678161073E+04 0.1900119283E+02 + 29 0.1661548381E+03 -0.1678556552E+04 0.1899802008E+02 + 29 0.1662259448E+03 -0.1678798748E+04 0.1899800124E+02 + 29 0.1661948249E+03 -0.1678458086E+04 0.1900208695E+02 + 29 0.1662355864E+03 -0.1678402848E+04 0.1899960516E+02 + 29 0.1661951027E+03 -0.1678687937E+04 0.1899589389E+02 + 29 0.1662546348E+03 -0.1678205773E+04 0.1900565094E+02 + 29 0.1662579984E+03 -0.1678667865E+04 0.1899730476E+02 + 29 0.1662885406E+03 -0.1678348630E+04 0.1900134215E+02 + 29 0.1662568455E+03 -0.1678448296E+04 0.1899767345E+02 + 29 0.1662737555E+03 -0.1677886123E+04 0.1900648333E+02 + 29 0.1662267616E+03 -0.1678347914E+04 0.1899897773E+02 + 29 0.1662178190E+03 -0.1678610282E+04 0.1899843846E+02 + 29 0.1662832685E+03 -0.1677982718E+04 0.1900553814E+02 + 29 0.1662947235E+03 -0.1678574790E+04 0.1899854149E+02 + 29 0.1662223618E+03 -0.1678486558E+04 0.1899815388E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5400000000E+02, Etot,Ep,Ek (eV) = -0.3576741364E+06 -0.3576758333E+06 0.1696884665E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5400000000E+02 0.18233E+03 0.50000E+03 0.55738E+03 0.10000E+03 0.30098E+05 + TOTAL MOMENTUM + 0.12307E+01 -0.11606E+01 0.51727E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7644697912E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717879E+03 -0.304783E+01 0.555194E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.304785E+01 0.719104E+03 -0.285639E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.555180E+00 -0.285654E+00 0.718661E+03 + Pressure Internal(Hartree/bohr^3) + -0.4573530598E-02 0.1941746723E-04 -0.3537039355E-05 + 0.1941746723E-04 -0.4581336473E-02 0.1819824110E-05 + -0.3537039355E-05 0.1819824110E-05 -0.4578511654E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997291712339949 0.997901167512871 0.001708295989289 1 1 1 + 29 0.153834770394426 0.175342807973037 0.982236318963761 1 1 1 + 29 0.156656442112648 0.984304952656156 0.242468989532325 1 1 1 + 29 0.009863994309083 0.166828588261880 0.263570504356738 1 1 1 + 29 0.975487883906331 0.998980025735912 0.477070417494506 1 1 1 + 29 0.162510640523192 0.153033893664119 0.500743880680669 1 1 1 + 29 0.177208665969111 0.989850616995784 0.733859093284762 1 1 1 + 29 0.004999925484224 0.161716589235816 0.728923839638364 1 1 1 + 29 0.994178978279072 0.313356283689507 0.018530235302312 1 1 1 + 29 0.146975365440461 0.480908540151399 0.025537242633266 1 1 1 + 29 0.171259849748804 0.335957349982495 0.290254097266589 1 1 1 + 29 0.007817582120632 0.514067446213341 0.265866824261078 1 1 1 + 29 0.001327064781255 0.333564671279964 0.507407887573750 1 1 1 + 29 0.161228299028769 0.499305605245393 0.533005378102632 1 1 1 + 29 0.191572427850551 0.332585287965822 0.736049757399710 1 1 1 + 29 0.988734633356813 0.487169386176335 0.763636673434343 1 1 1 + 29 0.992659142171174 0.681946744711637 0.993245749020678 1 1 1 + 29 0.160766851381980 0.825912752859188 0.993898874818528 1 1 1 + 29 0.176589617900152 0.667847813309112 0.281224031813945 1 1 1 + 29 0.996226506117246 0.823809270632975 0.267891371052279 1 1 1 + 29 0.997010904600113 0.657933195301335 0.524104520283838 1 1 1 + 29 0.184750152592518 0.829978876545407 0.504243079807953 1 1 1 + 29 0.151180480595192 0.651015399511219 0.773087101847465 1 1 1 + 29 0.999018490596018 0.852410936618926 0.723215134387862 1 1 1 + 29 0.337238238233770 0.015611689983812 0.020060226753415 1 1 1 + 29 0.508944327979599 0.157421717167797 0.965423415681704 1 1 1 + 29 0.508810428011231 0.998383731642779 0.235910556929262 1 1 1 + 29 0.322073376579654 0.164966251143652 0.276855885695544 1 1 1 + 29 0.345935551469819 0.010732229217444 0.494572722694419 1 1 1 + 29 0.514101516924282 0.177523664106477 0.492350666828041 1 1 1 + 29 0.516850103402922 0.993450524305833 0.715900805700824 1 1 1 + 29 0.344430075439613 0.154202818583902 0.745921882653940 1 1 1 + 29 0.325668196973749 0.313040953871436 0.023268707955866 1 1 1 + 29 0.501614237470208 0.492389546505761 0.019557832604127 1 1 1 + 29 0.507111065575899 0.327877277328508 0.219229748504498 1 1 1 + 29 0.331229924849954 0.503950062009967 0.260315547487828 1 1 1 + 29 0.348665152357720 0.339585216100942 0.496970755197950 1 1 1 + 29 0.491528264358392 0.488745804155247 0.509740490767741 1 1 1 + 29 0.504890716069202 0.339032603045085 0.777267206171440 1 1 1 + 29 0.335968591889121 0.492903850894533 0.797819460847230 1 1 1 + 29 0.341166232209825 0.679393937657820 0.034421168727690 1 1 1 + 29 0.508678597326794 0.828938877453910 0.020487779965371 1 1 1 + 29 0.495698874041561 0.667527220590212 0.276416687033644 1 1 1 + 29 0.334247779822622 0.844410976672300 0.267735815342903 1 1 1 + 29 0.340832694075244 0.652067786508993 0.535003042882024 1 1 1 + 29 0.498723298434849 0.838451372327139 0.498282823497121 1 1 1 + 29 0.492224540715996 0.657759329443583 0.779041816346025 1 1 1 + 29 0.352169268872381 0.834757089143068 0.768959157432565 1 1 1 + 29 0.660008348002113 0.003160888382860 0.976383747691505 1 1 1 + 29 0.837757699074281 0.155749452251774 0.004478117041299 1 1 1 + 29 0.816722525103326 0.010234931746577 0.229035085094565 1 1 1 + 29 0.649459602962411 0.163810294849764 0.238128869861945 1 1 1 + 29 0.678654727242198 0.010144518991854 0.486757048436400 1 1 1 + 29 0.823587829574047 0.176399466359906 0.503495961836995 1 1 1 + 29 0.819279057928843 0.989503651467427 0.738537296397480 1 1 1 + 29 0.679591010028451 0.184080567756831 0.756873318105532 1 1 1 + 29 0.681944910850609 0.331238585374976 0.995983359266213 1 1 1 + 29 0.851281554266452 0.499186201086694 0.025525197854050 1 1 1 + 29 0.814444562541861 0.320783948654728 0.253387503894668 1 1 1 + 29 0.658047785482741 0.509398761165803 0.234519077591521 1 1 1 + 29 0.661191015936515 0.349052966507450 0.517829916641820 1 1 1 + 29 0.838095098696010 0.494097093645406 0.474159178204256 1 1 1 + 29 0.835044447528904 0.342321913127891 0.758414761508586 1 1 1 + 29 0.667554058249540 0.514901965189317 0.735576318168949 1 1 1 + 29 0.677665335304536 0.664109313044041 0.984871779775829 1 1 1 + 29 0.830868073878547 0.844127666631693 0.020520829140785 1 1 1 + 29 0.827222560638178 0.675913394259645 0.238442364233015 1 1 1 + 29 0.663964027040705 0.840085812348079 0.270793788128270 1 1 1 + 29 0.676998162319741 0.658443572232383 0.491284413514327 1 1 1 + 29 0.836482509572316 0.818444442252199 0.496980644266689 1 1 1 + 29 0.832581217672900 0.675027451879403 0.767562046927276 1 1 1 + 29 0.664551382227432 0.832837776542027 0.759177280700514 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002708287660053 -0.002098832487130 0.001708295989289 1 1 1 + 29 0.153834770394426 0.175342807973037 -0.017763681036238 1 1 1 + 29 0.156656442112648 -0.015695047343845 0.242468989532324 1 1 1 + 29 0.009863994309083 0.166828588261880 0.263570504356739 1 1 1 + 29 -0.024512116093669 -0.001019974264088 0.477070417494505 1 1 1 + 29 0.162510640523192 0.153033893664119 0.500743880680670 1 1 1 + 29 0.177208665969110 -0.010149383004217 0.733859093284763 1 1 1 + 29 0.004999925484225 0.161716589235816 0.728923839638364 1 1 1 + 29 -0.005821021720928 0.313356283689508 0.018530235302312 1 1 1 + 29 0.146975365440461 0.480908540151400 0.025537242633266 1 1 1 + 29 0.171259849748804 0.335957349982495 0.290254097266589 1 1 1 + 29 0.007817582120633 0.514067446213341 0.265866824261079 1 1 1 + 29 0.001327064781254 0.333564671279964 0.507407887573750 1 1 1 + 29 0.161228299028769 0.499305605245393 0.533005378102631 1 1 1 + 29 0.191572427850552 0.332585287965822 0.736049757399710 1 1 1 + 29 -0.011265366643187 0.487169386176334 0.763636673434344 1 1 1 + 29 -0.007340857828826 0.681946744711636 -0.006754250979322 1 1 1 + 29 0.160766851381981 0.825912752859187 -0.006101125181471 1 1 1 + 29 0.176589617900152 0.667847813309113 0.281224031813945 1 1 1 + 29 -0.003773493882753 0.823809270632975 0.267891371052278 1 1 1 + 29 -0.002989095399887 0.657933195301334 0.524104520283838 1 1 1 + 29 0.184750152592519 0.829978876545406 0.504243079807953 1 1 1 + 29 0.151180480595191 0.651015399511220 0.773087101847465 1 1 1 + 29 -0.000981509403982 0.852410936618925 0.723215134387862 1 1 1 + 29 0.337238238233770 0.015611689983813 0.020060226753415 1 1 1 + 29 0.508944327979599 0.157421717167797 -0.034576584318296 1 1 1 + 29 0.508810428011231 -0.001616268357221 0.235910556929263 1 1 1 + 29 0.322073376579654 0.164966251143652 0.276855885695543 1 1 1 + 29 0.345935551469818 0.010732229217445 0.494572722694419 1 1 1 + 29 0.514101516924283 0.177523664106478 0.492350666828041 1 1 1 + 29 0.516850103402922 -0.006549475694168 0.715900805700825 1 1 1 + 29 0.344430075439613 0.154202818583901 0.745921882653941 1 1 1 + 29 0.325668196973749 0.313040953871436 0.023268707955866 1 1 1 + 29 0.501614237470208 0.492389546505761 0.019557832604127 1 1 1 + 29 0.507111065575898 0.327877277328508 0.219229748504498 1 1 1 + 29 0.331229924849954 0.503950062009967 0.260315547487827 1 1 1 + 29 0.348665152357719 0.339585216100941 0.496970755197950 1 1 1 + 29 0.491528264358392 0.488745804155246 0.509740490767741 1 1 1 + 29 0.504890716069203 0.339032603045084 0.777267206171440 1 1 1 + 29 0.335968591889121 0.492903850894533 0.797819460847230 1 1 1 + 29 0.341166232209825 0.679393937657820 0.034421168727691 1 1 1 + 29 0.508678597326794 0.828938877453909 0.020487779965371 1 1 1 + 29 0.495698874041562 0.667527220590211 0.276416687033645 1 1 1 + 29 0.334247779822623 0.844410976672301 0.267735815342902 1 1 1 + 29 0.340832694075244 0.652067786508993 0.535003042882024 1 1 1 + 29 0.498723298434850 0.838451372327139 0.498282823497121 1 1 1 + 29 0.492224540715996 0.657759329443583 0.779041816346024 1 1 1 + 29 0.352169268872381 0.834757089143068 0.768959157432565 1 1 1 + 29 0.660008348002112 0.003160888382859 -0.023616252308495 1 1 1 + 29 0.837757699074281 0.155749452251773 0.004478117041299 1 1 1 + 29 0.816722525103326 0.010234931746577 0.229035085094565 1 1 1 + 29 0.649459602962411 0.163810294849763 0.238128869861945 1 1 1 + 29 0.678654727242197 0.010144518991854 0.486757048436400 1 1 1 + 29 0.823587829574047 0.176399466359906 0.503495961836996 1 1 1 + 29 0.819279057928845 -0.010496348532572 0.738537296397480 1 1 1 + 29 0.679591010028451 0.184080567756831 0.756873318105532 1 1 1 + 29 0.681944910850610 0.331238585374977 -0.004016640733787 1 1 1 + 29 0.851281554266453 0.499186201086694 0.025525197854049 1 1 1 + 29 0.814444562541861 0.320783948654728 0.253387503894667 1 1 1 + 29 0.658047785482741 0.509398761165803 0.234519077591520 1 1 1 + 29 0.661191015936515 0.349052966507450 0.517829916641819 1 1 1 + 29 0.838095098696009 0.494097093645405 0.474159178204256 1 1 1 + 29 0.835044447528904 0.342321913127891 0.758414761508586 1 1 1 + 29 0.667554058249541 0.514901965189317 0.735576318168949 1 1 1 + 29 0.677665335304536 0.664109313044040 -0.015128220224170 1 1 1 + 29 0.830868073878547 0.844127666631693 0.020520829140785 1 1 1 + 29 0.827222560638179 0.675913394259645 0.238442364233015 1 1 1 + 29 0.663964027040704 0.840085812348079 0.270793788128269 1 1 1 + 29 0.676998162319740 0.658443572232383 0.491284413514327 1 1 1 + 29 0.836482509572316 0.818444442252200 0.496980644266689 1 1 1 + 29 0.832581217672901 0.675027451879402 0.767562046927276 1 1 1 + 29 0.664551382227433 0.832837776542027 0.759177280700513 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.329888806238711 0.011878110921451 0.310150921057778 + 29 -0.800442224120562 1.155791677264754 -0.381133788588840 + 29 -0.355357835587407 -0.730461235011518 -0.418029655816200 + 29 0.723689518857324 0.129290352077569 0.387646071676034 + 29 -0.551626164874220 -0.332948882009403 -0.277718503132298 + 29 -0.259586612393387 -0.120635779894643 -0.400893550070536 + 29 0.109758980328178 -0.480373193123925 -0.882373819760687 + 29 0.744321708944678 0.209248766279095 -0.678523034208906 + 29 0.307299818524428 -1.094349715309396 0.387783317639207 + 29 -0.947525732978283 -0.473067076308945 0.785540541824764 + 29 0.302254451105486 -0.003979167285000 0.796785150622322 + 29 0.116316490421430 0.420562028808896 -0.018131152438573 + 29 0.255044432438345 0.079649070588627 0.109444563510794 + 29 -0.628979623405480 -0.207953354540658 0.752901507148421 + 29 1.052562985620724 0.713535477171032 -0.508396729285055 + 29 -0.672908072905362 -0.598398091003137 0.014375525779392 + 29 -0.135853026463385 0.582638565198575 -0.576329729967830 + 29 -0.467602531632706 -0.485433992446313 -0.098858009752727 + 29 0.343119474151306 -0.003524943192251 0.562086264614701 + 29 -0.634841305114421 0.011465371777651 0.457811107303154 + 29 -0.112946913209343 -0.504116751253643 0.236477848650124 + 29 0.565760070822447 0.009599923158884 -0.696478355909428 + 29 -1.082020459440894 -0.499450224245498 0.036474429267660 + 29 -0.350891190960476 0.949704668871845 -0.926819770680629 + 29 0.551159502484858 0.683375419533369 0.540518851380663 + 29 0.490885122625867 -0.448483849953637 -1.016463663956772 + 29 0.617942879325563 -0.425474994030093 -0.753488671698252 + 29 -0.655218537308312 -0.132516820124386 0.882707796811831 + 29 0.269878894999909 0.805360584837182 -0.187145505472344 + 29 0.531763623217532 0.200335795646643 -0.612833661032166 + 29 0.493702660970129 -0.960313601760527 -0.909956491570117 + 29 0.437968311357889 -0.684331595450324 0.120917071972550 + 29 -0.203304353885631 -0.583163181731995 0.479446557057006 + 29 0.232953683160767 -0.975464619638657 0.501871390384989 + 29 0.401396046866501 0.124668930476834 -1.137712887337899 + 29 0.052260708682265 0.411151587395825 0.340283348425158 + 29 0.428010172166704 0.843150510450659 -0.401158969048302 + 29 -0.883276189944547 -1.053818539629376 0.066246310975942 + 29 0.339467244305704 0.158210420554081 0.673513189509202 + 29 0.494814695099088 -0.515973411829647 0.382091452328793 + 29 0.755824443185173 0.678274517358001 0.700208596388538 + 29 0.085281780449910 -0.063976840395428 0.365922507980739 + 29 -0.274959988872098 -0.006903327802694 0.294474857216751 + 29 -0.295350771408977 0.370778100767040 0.828763371354042 + 29 0.662503770702893 -0.611601008075055 0.152387102857142 + 29 -0.277501963917582 0.773534490589105 -0.158216349437040 + 29 -0.702598534169275 -0.306926802529544 0.401571274128317 + 29 0.819709646370097 -0.141233034264260 0.129882073583851 + 29 -0.432030378449867 0.267002723976549 -0.591163036794880 + 29 0.131361358875393 -0.598848958692448 0.796694262970375 + 29 -0.794140000273310 0.265070276617185 -0.951280114192211 + 29 -1.146938619559025 -0.242605457364207 0.326687947129594 + 29 0.622129879705354 0.432135338919246 -0.374401379152258 + 29 -0.560234142615678 0.043228373918014 0.135040975743989 + 29 -0.847170493178626 -0.811092363103144 -0.364377182890484 + 29 0.450977050082999 1.041523209123885 0.654314971300325 + 29 0.575985830735201 -0.736829697600879 -0.227017399580513 + 29 0.771766581788322 0.172995444679373 0.234965190279887 + 29 -0.842378614016568 -0.453629604713113 -0.081414211254543 + 29 -0.850483964767080 0.662079076366808 -0.740276708598105 + 29 -0.353458114935515 0.468263398576916 0.763018508601051 + 29 0.448804960650028 -0.212056369131484 -0.659513572320513 + 29 -0.029333026603988 0.397869853433262 0.343548529285844 + 29 -0.250640837620535 0.784628135414255 -0.821206077333229 + 29 0.812758830894008 -0.069848443448442 -0.997207863607206 + 29 0.241302384036009 0.242228472608251 0.921692311863593 + 29 -0.269901041778339 0.795390460767685 -0.368118801142197 + 29 -0.291995207563048 0.661178222226103 0.576562331840193 + 29 0.679406809830642 -0.483353194755005 -0.399911566189266 + 29 0.758134875387632 -0.659856507052602 -0.321242537968328 + 29 -0.505430753574573 0.282282701047307 0.760482125049432 + 29 0.111122086728970 0.858341166637156 0.765658787249568 + Velocity (bohr/fs) + 29 0.000733387354406 -0.000231600851514 -0.002637260448043 + 29 -0.003361185758103 -0.001822903238396 -0.002393966127130 + 29 -0.000242216006110 -0.004022526972512 -0.002049892679613 + 29 0.000268384549273 0.002621977267185 0.000432040566981 + 29 -0.007319755013787 -0.001136754300694 -0.002150816118872 + 29 0.001110871472224 -0.003917876732000 0.002522196304561 + 29 0.001722727562916 -0.002258610796697 -0.000152682177689 + 29 -0.000968142565057 -0.003647804243634 -0.001812428119268 + 29 -0.001851274281881 -0.004862237294669 0.004544813284690 + 29 -0.003469959693364 -0.004499123953602 0.002903574873978 + 29 -0.002495296007887 0.000959442765045 0.007301555050828 + 29 0.001328812015586 0.002706092552200 0.003776757879254 + 29 -0.000484809579643 -0.000971858707569 -0.001509854953967 + 29 0.000436522534671 0.001989725656897 0.006335910854827 + 29 0.006114320303284 -0.002263716048940 -0.001337639065094 + 29 -0.000449798111530 -0.000773956608274 0.004227110971589 + 29 -0.002638425754809 0.002457683995061 0.000890654436127 + 29 0.000277126663485 0.000205095542326 -0.000295014716249 + 29 0.002371211861684 0.001177846239999 0.005240148075842 + 29 0.001680777264876 -0.003742853425932 0.002682931615455 + 29 0.000497504788173 -0.001964887689600 0.005085073172643 + 29 0.003399413602329 -0.002467055883014 0.003772718477716 + 29 -0.001185652925603 -0.005024873655724 0.004034068503035 + 29 0.001294056963429 0.005155289068234 -0.003437611863105 + 29 -0.000956788623073 0.002050792020824 0.003805784312554 + 29 -0.000082821879911 -0.000446364902364 -0.004654459430737 + 29 -0.000063869223774 0.004015826123725 -0.000023767181151 + 29 -0.000591577441834 -0.002609374339674 0.004506932327760 + 29 0.004165357933292 0.003917018901262 -0.001906731499836 + 29 0.001583001046686 0.002506046534116 0.000463741842543 + 29 0.003808909298269 0.000987955638090 -0.005642007647327 + 29 0.003428715784573 -0.001055461611877 -0.002943295059597 + 29 -0.000062254070684 -0.003959250152566 0.002624518097769 + 29 -0.000338470448795 -0.000103396873063 0.002786475624606 + 29 0.000521948313741 -0.002268866524999 -0.003638793272762 + 29 -0.000434253270553 0.000459701034109 0.000156325414934 + 29 0.004570690923557 -0.002022390955367 0.001997530504524 + 29 0.000317998396649 0.000911078025929 -0.000260948298612 + 29 -0.000851761689046 -0.000429434347775 0.006979319339414 + 29 -0.002574358224076 -0.001493585262047 0.011694717384165 + 29 -0.001119392723466 0.001970480788387 0.005873377302926 + 29 0.001977054639481 -0.002120669132147 0.001583197701169 + 29 0.001197916332862 -0.000548602476400 0.006176940167450 + 29 -0.000412822657186 0.002836652072128 0.000035448447938 + 29 -0.000304052056954 -0.002878382926823 0.008467977149345 + 29 0.002303470177059 -0.001731092073002 0.001912132778723 + 29 0.001014744736675 -0.000608319186544 0.005262522242980 + 29 0.003925175534579 0.000196015022465 0.004858989305624 + 29 0.000795820212551 0.000202479785439 -0.002615177987500 + 29 0.002175221800983 -0.003201102359147 -0.002607560180368 + 29 -0.004894601727756 0.002371368034434 -0.001211729217725 + 29 -0.002160084903626 -0.001247685720493 -0.003066219917685 + 29 0.002596790542793 0.001976071936619 -0.002018835858331 + 29 -0.002917920181660 0.004709064043323 0.000571734941355 + 29 -0.000793100152757 0.000202085809053 -0.001406472562787 + 29 0.005128330055194 0.002954444058879 -0.002360175253777 + 29 0.003273850868991 0.003293742458631 -0.001878699454889 + 29 0.003229081843136 0.000386810842565 0.005699593511570 + 29 -0.003129085235141 -0.002351171556946 0.003813933757124 + 29 0.000100904158281 0.001377967546080 -0.000850111721436 + 29 0.001741859223985 0.003888240965961 0.000146150264383 + 29 -0.000457573123388 -0.002105015834655 -0.005413137149924 + 29 -0.001998876779941 0.000015808865431 0.001024793381141 + 29 0.002331868070801 0.003110899458823 0.000755318296399 + 29 0.000447300695702 -0.000666794608185 0.000023010077430 + 29 -0.002458535468832 0.003963242153642 0.001728024674138 + 29 -0.001541854752320 -0.000418821895867 -0.002335574712879 + 29 0.002544491602565 -0.001126333744833 0.003313853430014 + 29 -0.000152824694319 -0.000322764757728 -0.001008667512263 + 29 -0.003285542249951 -0.001843184985454 -0.000080303269723 + 29 0.001666707636593 0.001318481079368 0.001726964278960 + 29 -0.001874904900457 -0.004853251493899 -0.001719536295196 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459098E+06 + 29 0.1661617925E+03 -0.1678839414E+04 0.1899646033E+02 + 29 0.1662768108E+03 -0.1678782521E+04 0.1899953011E+02 + 29 0.1661883000E+03 -0.1678672855E+04 0.1899912355E+02 + 29 0.1662186360E+03 -0.1678383960E+04 0.1900173002E+02 + 29 0.1662445086E+03 -0.1678471283E+04 0.1900062767E+02 + 29 0.1663095472E+03 -0.1678110057E+04 0.1900497742E+02 + 29 0.1661849873E+03 -0.1678690774E+04 0.1900325228E+02 + 29 0.1662097559E+03 -0.1679131228E+04 0.1899190510E+02 + 29 0.1663182183E+03 -0.1678577336E+04 0.1900027055E+02 + 29 0.1662123941E+03 -0.1679277482E+04 0.1899283445E+02 + 29 0.1662347863E+03 -0.1678237182E+04 0.1900237650E+02 + 29 0.1663100485E+03 -0.1678512519E+04 0.1900274817E+02 + 29 0.1661882665E+03 -0.1678375992E+04 0.1899967776E+02 + 29 0.1662961266E+03 -0.1678179844E+04 0.1900381601E+02 + 29 0.1662803383E+03 -0.1678797870E+04 0.1899686179E+02 + 29 0.1662847063E+03 -0.1678329561E+04 0.1900272612E+02 + 29 0.1663026326E+03 -0.1678460727E+04 0.1900136802E+02 + 29 0.1661366130E+03 -0.1678765408E+04 0.1900232701E+02 + 29 0.1662030518E+03 -0.1678767919E+04 0.1899645529E+02 + 29 0.1662465378E+03 -0.1678569413E+04 0.1899596998E+02 + 29 0.1662258652E+03 -0.1678427602E+04 0.1899898563E+02 + 29 0.1662832256E+03 -0.1678905144E+04 0.1899602216E+02 + 29 0.1662345895E+03 -0.1678916211E+04 0.1899896073E+02 + 29 0.1662110571E+03 -0.1678563998E+04 0.1899976935E+02 + 29 0.1661873480E+03 -0.1679264825E+04 0.1899085886E+02 + 29 0.1663281147E+03 -0.1678029316E+04 0.1900588482E+02 + 29 0.1662845844E+03 -0.1678160116E+04 0.1899986418E+02 + 29 0.1663239733E+03 -0.1678616137E+04 0.1899947559E+02 + 29 0.1663192364E+03 -0.1677921192E+04 0.1900758502E+02 + 29 0.1661565729E+03 -0.1678760150E+04 0.1899452279E+02 + 29 0.1663266871E+03 -0.1678185123E+04 0.1900274049E+02 + 29 0.1661655872E+03 -0.1678563282E+04 0.1900056868E+02 + 29 0.1661635607E+03 -0.1678616422E+04 0.1900069998E+02 + 29 0.1663663300E+03 -0.1678107039E+04 0.1900917195E+02 + 29 0.1662726623E+03 -0.1678525428E+04 0.1899631392E+02 + 29 0.1661907162E+03 -0.1678629598E+04 0.1899599510E+02 + 29 0.1663589497E+03 -0.1678562701E+04 0.1899834042E+02 + 29 0.1663663089E+03 -0.1678419354E+04 0.1900266707E+02 + 29 0.1662115778E+03 -0.1678493120E+04 0.1899538355E+02 + 29 0.1662097719E+03 -0.1678513690E+04 0.1899999675E+02 + 29 0.1662265409E+03 -0.1678503440E+04 0.1900379174E+02 + 29 0.1662195037E+03 -0.1678490588E+04 0.1899801465E+02 + 29 0.1662048866E+03 -0.1678486185E+04 0.1899758829E+02 + 29 0.1663000123E+03 -0.1678225068E+04 0.1900303575E+02 + 29 0.1662084607E+03 -0.1678733105E+04 0.1899723042E+02 + 29 0.1662721513E+03 -0.1678440399E+04 0.1900068192E+02 + 29 0.1662313561E+03 -0.1678374444E+04 0.1900151686E+02 + 29 0.1661571694E+03 -0.1679020549E+04 0.1899414784E+02 + 29 0.1663019090E+03 -0.1677897505E+04 0.1900337380E+02 + 29 0.1662866077E+03 -0.1678441255E+04 0.1899935225E+02 + 29 0.1663933464E+03 -0.1678283999E+04 0.1900047438E+02 + 29 0.1663632945E+03 -0.1677954960E+04 0.1900502369E+02 + 29 0.1663167849E+03 -0.1678231892E+04 0.1900016598E+02 + 29 0.1661932844E+03 -0.1678465919E+04 0.1900000673E+02 + 29 0.1662014021E+03 -0.1678449019E+04 0.1899969480E+02 + 29 0.1663046508E+03 -0.1678049285E+04 0.1900418222E+02 + 29 0.1663018526E+03 -0.1678159848E+04 0.1900112853E+02 + 29 0.1661557434E+03 -0.1678555797E+04 0.1899799084E+02 + 29 0.1662278607E+03 -0.1678786987E+04 0.1899797456E+02 + 29 0.1661963122E+03 -0.1678455496E+04 0.1900210535E+02 + 29 0.1662357710E+03 -0.1678391258E+04 0.1899954254E+02 + 29 0.1661969724E+03 -0.1678693155E+04 0.1899587359E+02 + 29 0.1662566252E+03 -0.1678204778E+04 0.1900575152E+02 + 29 0.1662584556E+03 -0.1678675206E+04 0.1899727759E+02 + 29 0.1662908583E+03 -0.1678339178E+04 0.1900136051E+02 + 29 0.1662568241E+03 -0.1678445309E+04 0.1899754892E+02 + 29 0.1662755750E+03 -0.1677884668E+04 0.1900657028E+02 + 29 0.1662273263E+03 -0.1678344940E+04 0.1899896503E+02 + 29 0.1662197022E+03 -0.1678602411E+04 0.1899852000E+02 + 29 0.1662831903E+03 -0.1677975227E+04 0.1900553771E+02 + 29 0.1662960900E+03 -0.1678577710E+04 0.1899856726E+02 + 29 0.1662212413E+03 -0.1678488917E+04 0.1899811637E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5500000000E+02, Etot,Ep,Ek (eV) = -0.3576743723E+06 -0.3576757639E+06 0.1391530782E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5500000000E+02 0.14952E+03 0.50000E+03 0.54996E+03 0.10000E+03 0.30248E+05 + TOTAL MOMENTUM + 0.11402E+01 -0.10749E+01 0.47911E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.6779920685E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717695E+03 -0.305337E+01 0.553860E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.305338E+01 0.718887E+03 -0.279453E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.553856E+00 -0.279426E+00 0.718447E+03 + Pressure Internal(Hartree/bohr^3) + -0.4572358797E-02 0.1945270269E-04 -0.3528569029E-05 + 0.1945270269E-04 -0.4579952076E-02 0.1780279479E-05 + -0.3528569029E-05 0.1780279479E-05 -0.4577147215E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997328375621993 0.997890234394233 0.001519718055946 1 1 1 + 29 0.153682898067067 0.175249331164809 0.982072084124792 1 1 1 + 29 0.156647577989606 0.984121608561328 0.242329320342477 1 1 1 + 29 0.009871510429612 0.166950520013543 0.263596801533982 1 1 1 + 29 0.975148820465058 0.998929097392331 0.476922185391158 1 1 1 + 29 0.162564497023160 0.152851190709726 0.500925323953789 1 1 1 + 29 0.177288605863619 0.989748161773364 0.733857613161195 1 1 1 + 29 0.004949368196056 0.161544233445111 0.728803588223009 1 1 1 + 29 0.994090101718564 0.313136143475252 0.018845545829516 1 1 1 + 29 0.146819425076899 0.480701069577262 0.025733049869695 1 1 1 + 29 0.171140837104921 0.336002326078954 0.290758843662135 1 1 1 + 29 0.007879021905502 0.514191283176924 0.266132416504246 1 1 1 + 29 0.001302569975660 0.333518584725141 0.507300639081691 1 1 1 + 29 0.161253144780168 0.499400273773904 0.533442726271834 1 1 1 + 29 0.191851518072123 0.332474250364620 0.735961087293656 1 1 1 + 29 0.988718263446115 0.487137309295505 0.763933572369620 1 1 1 + 29 0.992536485696283 0.682057811535380 0.993314378740674 1 1 1 + 29 0.160783101976877 0.825925753525310 0.993879179650269 1 1 1 + 29 0.176698307443025 0.667903018069043 0.281586378168558 1 1 1 + 29 0.996309684084781 0.823633844085922 0.268075108467996 1 1 1 + 29 0.997035001157012 0.657844666438824 0.524459382236499 1 1 1 + 29 0.184905455823254 0.829863232016275 0.504515498774676 1 1 1 + 29 0.151132496053174 0.650783482811780 0.773370203561888 1 1 1 + 29 0.999081567079567 0.852645816619302 0.722983279960784 1 1 1 + 29 0.337189562704202 0.015702990635150 0.020322002866002 1 1 1 + 29 0.508937017536848 0.157403939788320 0.965106990010171 1 1 1 + 29 0.508803117570776 0.998574839663389 0.235916784981731 1 1 1 + 29 0.322050240927340 0.164844932365097 0.277163346327869 1 1 1 + 29 0.346128805572285 0.010910107028055 0.494440693619765 1 1 1 + 29 0.514171961835708 0.177639668221297 0.492389678978262 1 1 1 + 29 0.517025094369970 0.993503519185895 0.715513866123714 1 1 1 + 29 0.344587644455871 0.154158154180039 0.745713782495962 1 1 1 + 29 0.325666701194812 0.312859544849758 0.023448113720645 1 1 1 + 29 0.501596752781578 0.492391519222795 0.019748384465982 1 1 1 + 29 0.507132712968201 0.327770113520604 0.218985967185730 1 1 1 + 29 0.331209215604869 0.503968725048163 0.260322965940535 1 1 1 + 29 0.348876290588902 0.339484578408330 0.497115331679925 1 1 1 + 29 0.491549334513224 0.488795850873723 0.509721458872284 1 1 1 + 29 0.504848440211980 0.339011379166584 0.777750600423885 1 1 1 + 29 0.335844529673792 0.492837484618846 0.798637272617648 1 1 1 + 29 0.341108508721840 0.679481511508030 0.034826565849996 1 1 1 + 29 0.508770623069841 0.828839974729989 0.020595199534415 1 1 1 + 29 0.495756915879096 0.667501567722846 0.276847669263938 1 1 1 + 29 0.334230503725180 0.844541278028391 0.267729619116450 1 1 1 + 29 0.340813820072667 0.651937213037392 0.535596511385318 1 1 1 + 29 0.498833151385313 0.838364867986950 0.498418852290899 1 1 1 + 29 0.492276989670420 0.657732975555566 0.779407417542033 1 1 1 + 29 0.352347428534311 0.834767259076000 0.769299249268462 1 1 1 + 29 0.660048649939242 0.003168508368681 0.976206169315898 1 1 1 + 29 0.837858686606782 0.155603670801155 0.004286526167051 1 1 1 + 29 0.816498770760635 0.010344174024949 0.228959905386878 1 1 1 + 29 0.649366421568843 0.163753538221729 0.237909974532940 1 1 1 + 29 0.678772035004122 0.010234074834145 0.486619104365733 1 1 1 + 29 0.823455044889083 0.176619776051194 0.503534723547417 1 1 1 + 29 0.819247822662441 0.989518786880314 0.738442279545907 1 1 1 + 29 0.679828112224781 0.184211700206859 0.756700604037186 1 1 1 + 29 0.682094260218127 0.331398040774762 0.995853718019051 1 1 1 + 29 0.851427438135788 0.499203113610807 0.025923259538429 1 1 1 + 29 0.814303856793507 0.320676970227382 0.253656371926156 1 1 1 + 29 0.658058455978655 0.509458689937307 0.234467097863093 1 1 1 + 29 0.661275089145333 0.349231851803737 0.517832188859793 1 1 1 + 29 0.838070525846294 0.493999959053439 0.473785696730439 1 1 1 + 29 0.834951008477086 0.342319873374797 0.758483175143315 1 1 1 + 29 0.667665053884417 0.515042222533141 0.735638004328058 1 1 1 + 29 0.677680610918180 0.664078562942465 0.984883849700213 1 1 1 + 29 0.830751209346309 0.844311645172944 0.020632600362646 1 1 1 + 29 0.827152213428306 0.675888214850611 0.238282096278328 1 1 1 + 29 0.664085272722874 0.840028425086311 0.271020617216194 1 1 1 + 29 0.676986254945389 0.658431828985055 0.491217723894157 1 1 1 + 29 0.836323289454937 0.818362703289815 0.496978368489685 1 1 1 + 29 0.832662832162245 0.675087247881329 0.767675433472633 1 1 1 + 29 0.664462769530280 0.832604411611562 0.759048418798365 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002671624378009 -0.002109765605768 0.001519718055946 1 1 1 + 29 0.153682898067067 0.175249331164809 -0.017927915875207 1 1 1 + 29 0.156647577989607 -0.015878391438672 0.242329320342476 1 1 1 + 29 0.009871510429612 0.166950520013543 0.263596801533982 1 1 1 + 29 -0.024851179534942 -0.001070902607669 0.476922185391157 1 1 1 + 29 0.162564497023160 0.152851190709726 0.500925323953790 1 1 1 + 29 0.177288605863618 -0.010251838226637 0.733857613161196 1 1 1 + 29 0.004949368196056 0.161544233445112 0.728803588223009 1 1 1 + 29 -0.005909898281435 0.313136143475252 0.018845545829516 1 1 1 + 29 0.146819425076899 0.480701069577263 0.025733049869696 1 1 1 + 29 0.171140837104921 0.336002326078953 0.290758843662135 1 1 1 + 29 0.007879021905503 0.514191283176924 0.266132416504246 1 1 1 + 29 0.001302569975659 0.333518584725141 0.507300639081690 1 1 1 + 29 0.161253144780167 0.499400273773904 0.533442726271834 1 1 1 + 29 0.191851518072123 0.332474250364620 0.735961087293656 1 1 1 + 29 -0.011281736553884 0.487137309295503 0.763933572369622 1 1 1 + 29 -0.007463514303717 0.682057811535379 -0.006685621259326 1 1 1 + 29 0.160783101976878 0.825925753525310 -0.006120820349731 1 1 1 + 29 0.176698307443025 0.667903018069044 0.281586378168559 1 1 1 + 29 -0.003690315915219 0.823633844085922 0.268075108467995 1 1 1 + 29 -0.002964998842988 0.657844666438824 0.524459382236499 1 1 1 + 29 0.184905455823254 0.829863232016275 0.504515498774676 1 1 1 + 29 0.151132496053174 0.650783482811781 0.773370203561888 1 1 1 + 29 -0.000918432920432 0.852645816619302 0.722983279960784 1 1 1 + 29 0.337189562704202 0.015702990635151 0.020322002866002 1 1 1 + 29 0.508937017536848 0.157403939788321 -0.034893009989829 1 1 1 + 29 0.508803117570775 -0.001425160336612 0.235916784981732 1 1 1 + 29 0.322050240927340 0.164844932365097 0.277163346327869 1 1 1 + 29 0.346128805572285 0.010910107028055 0.494440693619765 1 1 1 + 29 0.514171961835709 0.177639668221297 0.492389678978262 1 1 1 + 29 0.517025094369971 -0.006496480814105 0.715513866123715 1 1 1 + 29 0.344587644455871 0.154158154180039 0.745713782495963 1 1 1 + 29 0.325666701194812 0.312859544849758 0.023448113720646 1 1 1 + 29 0.501596752781577 0.492391519222795 0.019748384465982 1 1 1 + 29 0.507132712968201 0.327770113520604 0.218985967185730 1 1 1 + 29 0.331209215604870 0.503968725048163 0.260322965940535 1 1 1 + 29 0.348876290588902 0.339484578408329 0.497115331679925 1 1 1 + 29 0.491549334513224 0.488795850873722 0.509721458872284 1 1 1 + 29 0.504848440211980 0.339011379166584 0.777750600423885 1 1 1 + 29 0.335844529673792 0.492837484618846 0.798637272617648 1 1 1 + 29 0.341108508721839 0.679481511508030 0.034826565849997 1 1 1 + 29 0.508770623069841 0.828839974729988 0.020595199534415 1 1 1 + 29 0.495756915879097 0.667501567722845 0.276847669263938 1 1 1 + 29 0.334230503725181 0.844541278028392 0.267729619116450 1 1 1 + 29 0.340813820072667 0.651937213037392 0.535596511385318 1 1 1 + 29 0.498833151385314 0.838364867986950 0.498418852290899 1 1 1 + 29 0.492276989670419 0.657732975555566 0.779407417542033 1 1 1 + 29 0.352347428534311 0.834767259076000 0.769299249268462 1 1 1 + 29 0.660048649939241 0.003168508368680 -0.023793830684102 1 1 1 + 29 0.837858686606782 0.155603670801155 0.004286526167051 1 1 1 + 29 0.816498770760635 0.010344174024949 0.228959905386878 1 1 1 + 29 0.649366421568844 0.163753538221728 0.237909974532940 1 1 1 + 29 0.678772035004121 0.010234074834145 0.486619104365733 1 1 1 + 29 0.823455044889083 0.176619776051194 0.503534723547417 1 1 1 + 29 0.819247822662443 -0.010481213119686 0.738442279545907 1 1 1 + 29 0.679828112224781 0.184211700206859 0.756700604037187 1 1 1 + 29 0.682094260218128 0.331398040774763 -0.004146281980949 1 1 1 + 29 0.851427438135789 0.499203113610808 0.025923259538429 1 1 1 + 29 0.814303856793507 0.320676970227383 0.253656371926155 1 1 1 + 29 0.658058455978655 0.509458689937307 0.234467097863092 1 1 1 + 29 0.661275089145333 0.349231851803737 0.517832188859793 1 1 1 + 29 0.838070525846293 0.493999959053438 0.473785696730438 1 1 1 + 29 0.834951008477086 0.342319873374797 0.758483175143316 1 1 1 + 29 0.667665053884418 0.515042222533141 0.735638004328058 1 1 1 + 29 0.677680610918179 0.664078562942464 -0.015116150299786 1 1 1 + 29 0.830751209346309 0.844311645172943 0.020632600362646 1 1 1 + 29 0.827152213428306 0.675888214850611 0.238282096278328 1 1 1 + 29 0.664085272722873 0.840028425086311 0.271020617216193 1 1 1 + 29 0.676986254945388 0.658431828985055 0.491217723894158 1 1 1 + 29 0.836323289454936 0.818362703289816 0.496978368489685 1 1 1 + 29 0.832662832162245 0.675087247881329 0.767675433472634 1 1 1 + 29 0.664462769530281 0.832604411611562 0.759048418798364 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.326898209659828 0.015413422834254 0.298797658544547 + 29 -0.812696405898593 1.152466146153250 -0.382311219715654 + 29 -0.340209751716708 -0.741738830631902 -0.432454086103462 + 29 0.717889368699917 0.152617746100417 0.375154487385916 + 29 -0.559036679882857 -0.344467784248280 -0.263126465171368 + 29 -0.246583512763707 -0.122338702322335 -0.392008627147671 + 29 0.099570337783957 -0.486766197883197 -0.883774548697842 + 29 0.746958698339655 0.204664747478827 -0.675624541580677 + 29 0.311955918465033 -1.113412811850488 0.402959386172379 + 29 -0.948711304067730 -0.469226041356985 0.784106723055204 + 29 0.277583225763704 -0.002882534295821 0.801496125693627 + 29 0.108463771423059 0.417738870017936 -0.018452764614340 + 29 0.257762344889312 0.071958983280478 0.087755279555206 + 29 -0.627283758626338 -0.192898406900702 0.764658915670492 + 29 1.063312957145607 0.715446279039266 -0.506674854445182 + 29 -0.663615364300115 -0.587007165555767 0.020890527361216 + 29 -0.145125016723011 0.578405126770777 -0.576249134439044 + 29 -0.464322854834226 -0.478835102452646 -0.094171318480476 + 29 0.344605359667477 0.002786750119311 0.563518602236775 + 29 -0.629269953680570 0.011142069008829 0.454336936379595 + 29 -0.106648337654007 -0.511203300767120 0.238516383106784 + 29 0.561130136853668 0.001397986051056 -0.693860587851761 + 29 -1.083873861248394 -0.513396597776790 0.024532252983501 + 29 -0.344659770855480 0.961798996620777 -0.927364551009539 + 29 0.548435227777633 0.676909874445743 0.552874294136702 + 29 0.479906868853110 -0.436394438027300 -1.022597525906260 + 29 0.611389542637781 -0.400501460557327 -0.748746028704820 + 29 -0.648766591975251 -0.155019602897591 0.898322876541971 + 29 0.274309944416741 0.836097673453711 -0.200481653677844 + 29 0.517370067229478 0.197990184368470 -0.607622622216470 + 29 0.490410991838176 -0.960090123391467 -0.921648713481567 + 29 0.445880443822927 -0.679461457942751 0.111208746670280 + 29 -0.189827870140184 -0.574708767287506 0.472532815917638 + 29 0.228658421595907 -0.982180664035462 0.497687910508031 + 29 0.397263513991710 0.123790821164474 -1.141631723595983 + 29 0.053089909664650 0.417654252384982 0.329273094211606 + 29 0.433314289838268 0.833424646474720 -0.389857883731213 + 29 -0.884595183988352 -1.045566300560788 0.054492211826039 + 29 0.332048362384673 0.143141928286425 0.696545932006546 + 29 0.488640967792757 -0.525856310413892 0.394470005563725 + 29 0.747499096636518 0.681498644957917 0.705343906022666 + 29 0.081801907844580 -0.072288862631129 0.349046949702194 + 29 -0.258628801400849 -0.011994265332961 0.306755587765759 + 29 -0.307104774127113 0.373068804681624 0.818816771254237 + 29 0.660189849744002 -0.611053053414038 0.156178081336598 + 29 -0.264121186477176 0.770194164913602 -0.148817580325464 + 29 -0.693642918044313 -0.298666056559493 0.404970169720499 + 29 0.821211032419395 -0.144964387883772 0.136859068913704 + 29 -0.417971545096839 0.268260659333003 -0.585848672834317 + 29 0.140607449908587 -0.609846575444935 0.794764543697857 + 29 -0.808059969916721 0.264436143432950 -0.948236961714582 + 29 -1.149251602507863 -0.253574145336475 0.330103105574663 + 29 0.626911734264681 0.433311483506986 -0.378302373322966 + 29 -0.572691576950697 0.057478784587484 0.137494918495371 + 29 -0.840052364696890 -0.803873151338287 -0.366901649838348 + 29 0.477592443979847 1.048362014892505 0.638906479410826 + 29 0.577838956820926 -0.726709798787999 -0.238696536931348 + 29 0.772464465808873 0.182990238181619 0.243335892770212 + 29 -0.844712012090622 -0.452727358015143 -0.055463481072008 + 29 -0.847531585673705 0.668474728310044 -0.742502515865823 + 29 -0.332530415030374 0.469486026748056 0.753402013158444 + 29 0.443788412669708 -0.224109289970888 -0.673828433551787 + 29 -0.055590095687027 0.381815664549420 0.346553553408933 + 29 -0.246820886418951 0.793179338429619 -0.815929412080185 + 29 0.807308981248560 -0.071640944336210 -0.998608926606478 + 29 0.233668750513097 0.254120841761055 0.923092881968280 + 29 -0.275733477963150 0.786879100864130 -0.378175354620171 + 29 -0.271087501920683 0.650751757639412 0.586257504971295 + 29 0.673382714553778 -0.475704076761668 -0.408433223357798 + 29 0.742084651916133 -0.656085980956900 -0.325899509415683 + 29 -0.500639375665536 0.280338913227036 0.761040288408477 + 29 0.106158338614911 0.842675499713456 0.758350771357090 + Velocity (bohr/fs) + 29 0.000770142282156 -0.000218318699889 -0.002527218057192 + 29 -0.002890786760280 -0.002007637738940 -0.002112198178469 + 29 -0.000128266202961 -0.003522906930933 -0.001781432539390 + 29 0.000049422648283 0.002389959965717 0.000294823130706 + 29 -0.006627309758837 -0.000959445545255 -0.001917711202082 + 29 0.001099018780119 -0.003595819048328 0.002446045426612 + 29 0.001566953327098 -0.001958662525391 0.000102609890351 + 29 -0.001102923746926 -0.003436402686627 -0.001491855870823 + 29 -0.001800530270713 -0.004199145889755 0.004100901060663 + 29 -0.002952432330310 -0.004037634427837 0.002472880622838 + 29 -0.002391684212811 0.000889744769529 0.006543069873552 + 29 0.001199907721332 0.002390998230572 0.003503721032654 + 29 -0.000519972447686 -0.000921247818180 -0.001425930021249 + 29 0.000577973128255 0.001898607654832 0.005659682621850 + 29 0.005371731971525 -0.002294492386565 -0.001098880873759 + 29 -0.000231995037991 -0.000553166732047 0.003910985142258 + 29 -0.002405325827011 0.002116283408206 0.000984338846294 + 29 0.000385496338203 0.000323238362133 -0.000246618893367 + 29 0.002101582522165 0.001091220495223 0.004698764738081 + 29 0.001731694720743 -0.003470381752855 0.002359338354033 + 29 0.000491216356881 -0.001679909287341 0.004645010985666 + 29 0.002993390513648 -0.002286920130918 0.003687043474992 + 29 -0.000799063004259 -0.004514922627675 0.003728599982558 + 29 0.001294884867527 0.004511557138025 -0.002928277274495 + 29 -0.001038281961292 0.001711820323718 0.003374467824215 + 29 -0.000210869359858 -0.000291223799718 -0.004029978694694 + 29 -0.000229037837321 0.003834265831123 0.000185564468466 + 29 -0.000367831007905 -0.002377507290620 0.003928969520920 + 29 0.003783455227196 0.003401779266502 -0.001712771065638 + 29 0.001321469476177 0.002266478659404 0.000598240318579 + 29 0.003392463155045 0.001180575000281 -0.004973477936314 + 29 0.003054119027767 -0.000789293860842 -0.002758648501750 + 29 -0.000003346399308 -0.003507723790338 0.002299722001108 + 29 -0.000377334455175 0.000174727598834 0.002443179508397 + 29 0.000373155682108 -0.002136136871992 -0.003055895748873 + 29 -0.000416835667967 0.000311326155123 0.000052294218583 + 29 0.004115120144646 -0.002105149581388 0.001959751557372 + 29 0.000538871170862 0.001134090024711 -0.000258417901918 + 29 -0.000881835644310 -0.000439455461784 0.006276097345519 + 29 -0.002520697572804 -0.001239646874317 0.010726299520203 + 29 -0.001244701122468 0.001637493374492 0.005246684031228 + 29 0.001808391248620 -0.001945689535908 0.001367827091930 + 29 0.001183443073713 -0.000505596205964 0.005639037539487 + 29 -0.000299177058617 0.002524996158397 -0.000194827428664 + 29 -0.000464436236598 -0.002497491794130 0.007801820802760 + 29 0.002208702440203 -0.001816942781493 0.001813764209142 + 29 0.001132961823334 -0.000479845172151 0.004763580222782 + 29 0.003409409590355 0.000221129246013 0.004464351039465 + 29 0.000854676852497 0.000113606995148 -0.002259974235386 + 29 0.001977473645906 -0.002798377407107 -0.002635469803004 + 29 -0.004312805020798 0.002123590113163 -0.000860027742190 + 29 -0.001683740598480 -0.001087252486470 -0.002931203136441 + 29 0.002232987476497 0.001710979774830 -0.001766173931769 + 29 -0.002546516653352 0.004348408035122 0.000491977153041 + 29 -0.000501558590872 0.000410364696629 -0.001201861005179 + 29 0.004622406874502 0.002448116724581 -0.002365089446067 + 29 0.002873351405979 0.003253450641980 -0.001676012912332 + 29 0.002777931764493 0.000309138227266 0.005213825715901 + 29 -0.002665557550655 -0.002052806836651 0.003552018340400 + 29 0.000328109312578 0.001092645942394 -0.000582622661201 + 29 0.001708392978500 0.003472360130681 -0.000074152979642 + 29 -0.000547221104765 -0.001889748090356 -0.004830310688046 + 29 -0.001839959671927 -0.000093093590224 0.000853975692146 + 29 0.002228907017509 0.002663811789576 0.000925924788020 + 29 0.000190500818724 -0.000598145592490 0.000297101501484 + 29 -0.002343139787909 0.003602832290800 0.001345870033645 + 29 -0.001352927347114 -0.000606623977850 -0.002060476206377 + 29 0.002434942180564 -0.001224683937503 0.002909165526085 + 29 -0.000328502829540 -0.000166474450011 -0.000822698211764 + 29 -0.003250922750648 -0.001525627283215 0.000015032963655 + 29 0.001683004466178 0.001143653924926 0.001389556776260 + 29 -0.001766875204346 -0.004730944187655 -0.001803513062511 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459095E+06 + 29 0.1661627496E+03 -0.1678842587E+04 0.1899644322E+02 + 29 0.1662774872E+03 -0.1678790203E+04 0.1899952266E+02 + 29 0.1661888622E+03 -0.1678676374E+04 0.1899908426E+02 + 29 0.1662188217E+03 -0.1678383421E+04 0.1900172088E+02 + 29 0.1662446083E+03 -0.1678471897E+04 0.1900061788E+02 + 29 0.1663095650E+03 -0.1678104628E+04 0.1900494946E+02 + 29 0.1661859520E+03 -0.1678686265E+04 0.1900329767E+02 + 29 0.1662102170E+03 -0.1679126413E+04 0.1899176437E+02 + 29 0.1663214658E+03 -0.1678575696E+04 0.1900029532E+02 + 29 0.1662137364E+03 -0.1679299304E+04 0.1899295742E+02 + 29 0.1662343837E+03 -0.1678246033E+04 0.1900240683E+02 + 29 0.1663121767E+03 -0.1678506908E+04 0.1900274458E+02 + 29 0.1661884673E+03 -0.1678384134E+04 0.1899968379E+02 + 29 0.1662979414E+03 -0.1678169891E+04 0.1900380570E+02 + 29 0.1662821057E+03 -0.1678808814E+04 0.1899683862E+02 + 29 0.1662837757E+03 -0.1678331387E+04 0.1900267859E+02 + 29 0.1663033710E+03 -0.1678453826E+04 0.1900130321E+02 + 29 0.1661369395E+03 -0.1678761616E+04 0.1900230252E+02 + 29 0.1662047725E+03 -0.1678775386E+04 0.1899650755E+02 + 29 0.1662459432E+03 -0.1678575244E+04 0.1899585489E+02 + 29 0.1662260441E+03 -0.1678425901E+04 0.1899893975E+02 + 29 0.1662845733E+03 -0.1678916778E+04 0.1899603022E+02 + 29 0.1662370898E+03 -0.1678916892E+04 0.1899906968E+02 + 29 0.1662128562E+03 -0.1678569298E+04 0.1899974191E+02 + 29 0.1661882032E+03 -0.1679268919E+04 0.1899084450E+02 + 29 0.1663294487E+03 -0.1678028858E+04 0.1900595978E+02 + 29 0.1662833182E+03 -0.1678163045E+04 0.1899978617E+02 + 29 0.1663277131E+03 -0.1678612007E+04 0.1899952677E+02 + 29 0.1663234873E+03 -0.1677916711E+04 0.1900765505E+02 + 29 0.1661569298E+03 -0.1678753847E+04 0.1899445573E+02 + 29 0.1663276899E+03 -0.1678180823E+04 0.1900276042E+02 + 29 0.1661669021E+03 -0.1678556096E+04 0.1900060080E+02 + 29 0.1661633040E+03 -0.1678620524E+04 0.1900069703E+02 + 29 0.1663695690E+03 -0.1678098516E+04 0.1900924498E+02 + 29 0.1662740147E+03 -0.1678527192E+04 0.1899624099E+02 + 29 0.1661899853E+03 -0.1678635470E+04 0.1899590477E+02 + 29 0.1663595172E+03 -0.1678569679E+04 0.1899838323E+02 + 29 0.1663656991E+03 -0.1678430554E+04 0.1900267282E+02 + 29 0.1662125222E+03 -0.1678510580E+04 0.1899534902E+02 + 29 0.1662111975E+03 -0.1678526798E+04 0.1900008715E+02 + 29 0.1662271775E+03 -0.1678501347E+04 0.1900383064E+02 + 29 0.1662190923E+03 -0.1678508083E+04 0.1899804332E+02 + 29 0.1662052656E+03 -0.1678483017E+04 0.1899756232E+02 + 29 0.1663003107E+03 -0.1678225555E+04 0.1900304040E+02 + 29 0.1662085105E+03 -0.1678728007E+04 0.1899715240E+02 + 29 0.1662726145E+03 -0.1678452925E+04 0.1900071869E+02 + 29 0.1662323697E+03 -0.1678376207E+04 0.1900157363E+02 + 29 0.1661574797E+03 -0.1679022557E+04 0.1899404571E+02 + 29 0.1663006114E+03 -0.1677895219E+04 0.1900337515E+02 + 29 0.1662879688E+03 -0.1678438229E+04 0.1899934140E+02 + 29 0.1663973346E+03 -0.1678285374E+04 0.1900058976E+02 + 29 0.1663655806E+03 -0.1677951089E+04 0.1900506076E+02 + 29 0.1663194151E+03 -0.1678225913E+04 0.1900013540E+02 + 29 0.1661972697E+03 -0.1678456543E+04 0.1900006539E+02 + 29 0.1662014506E+03 -0.1678445901E+04 0.1899968484E+02 + 29 0.1663064574E+03 -0.1678045978E+04 0.1900420926E+02 + 29 0.1663015986E+03 -0.1678164969E+04 0.1900110380E+02 + 29 0.1661567021E+03 -0.1678557073E+04 0.1899798955E+02 + 29 0.1662300463E+03 -0.1678793724E+04 0.1899806257E+02 + 29 0.1661974589E+03 -0.1678445788E+04 0.1900208388E+02 + 29 0.1662359901E+03 -0.1678386724E+04 0.1899953701E+02 + 29 0.1661988729E+03 -0.1678704860E+04 0.1899588222E+02 + 29 0.1662583084E+03 -0.1678199441E+04 0.1900580688E+02 + 29 0.1662585910E+03 -0.1678679573E+04 0.1899723047E+02 + 29 0.1662929582E+03 -0.1678337076E+04 0.1900140694E+02 + 29 0.1662569100E+03 -0.1678453790E+04 0.1899751084E+02 + 29 0.1662768119E+03 -0.1677868866E+04 0.1900654145E+02 + 29 0.1662276285E+03 -0.1678332867E+04 0.1899888743E+02 + 29 0.1662213575E+03 -0.1678592597E+04 0.1899857347E+02 + 29 0.1662830922E+03 -0.1677973164E+04 0.1900556873E+02 + 29 0.1662970672E+03 -0.1678578157E+04 0.1899856340E+02 + 29 0.1662199575E+03 -0.1678488984E+04 0.1899804817E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5600000000E+02, Etot,Ep,Ek (eV) = -0.3576745450E+06 -0.3576757073E+06 0.1162277164E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5600000000E+02 0.12489E+03 0.50000E+03 0.54237E+03 0.10000E+03 0.30373E+05 + TOTAL MOMENTUM + 0.10656E+01 -0.10040E+01 0.44763E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5854363633E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717592E+03 -0.305746E+01 0.554734E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.305747E+01 0.718751E+03 -0.279067E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.554754E+00 -0.279087E+00 0.718324E+03 + Pressure Internal(Hartree/bohr^3) + -0.4571705765E-02 0.1947876744E-04 -0.3534213515E-05 + 0.1947876744E-04 -0.4579088837E-02 0.1777970471E-05 + -0.3534213515E-05 0.1777970471E-05 -0.4576367194E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997366902117571 0.997879852835212 0.001338193668990 1 1 1 + 29 0.153552539930398 0.175146800250002 0.981926994865447 1 1 1 + 29 0.156643919352243 0.983961007654226 0.242208104914787 1 1 1 + 29 0.009868819492715 0.167061922494415 0.263613680181809 1 1 1 + 29 0.974840852885506 0.998886354087361 0.476789575339419 1 1 1 + 29 0.162617938849223 0.152682830177696 0.501102095550719 1 1 1 + 29 0.177361649222906 0.989659390772871 0.733874120147362 1 1 1 + 29 0.004892245912296 0.161381089731612 0.728705362519711 1 1 1 + 29 0.994003190669698 0.312946316787324 0.019130798041071 1 1 1 + 29 0.146687116456467 0.480514341778209 0.025899387424742 1 1 1 + 29 0.171026347176265 0.336044216673121 0.291212307158763 1 1 1 + 29 0.007934730337040 0.514300881812734 0.266379932055705 1 1 1 + 29 0.001276299340093 0.333474728914521 0.507199065067142 1 1 1 + 29 0.161284727135617 0.499490968249954 0.533834218995305 1 1 1 + 29 0.192096875529566 0.332361274330550 0.735888830106574 1 1 1 + 29 0.988711983444296 0.487115379943286 0.764209423645464 1 1 1 + 29 0.992424307753907 0.682153359622331 0.993389902031115 1 1 1 + 29 0.160804487783221 0.825944310950635 0.993862758336848 1 1 1 + 29 0.176794797548326 0.667954350280623 0.281912149614922 1 1 1 + 29 0.996395573241569 0.823470453717830 0.268236887972243 1 1 1 + 29 0.997058862554758 0.657769184041769 0.524784766034187 1 1 1 + 29 0.185042400365786 0.829755602197187 0.504783034538514 1 1 1 + 29 0.151102467257931 0.650574603003581 0.773633142384444 1 1 1 + 29 0.999144911528217 0.852851404550372 0.722786298336028 1 1 1 + 29 0.337136869705398 0.015778816750453 0.020554405863904 1 1 1 + 29 0.508923740588616 0.157393284690778 0.964833239277488 1 1 1 + 29 0.508788066813237 0.998758074932153 0.235937732202147 1 1 1 + 29 0.322037464862653 0.164734132678506 0.277431269656552 1 1 1 + 29 0.346304934068034 0.011064348401777 0.494321893311600 1 1 1 + 29 0.514230533338977 0.177744942732954 0.492438277048050 1 1 1 + 29 0.517181313045777 0.993565785048938 0.715172457104647 1 1 1 + 29 0.344728252199741 0.154125759018091 0.745517888147617 1 1 1 + 29 0.325667870261367 0.312698491215030 0.023605494267688 1 1 1 + 29 0.501577397921944 0.492406605339700 0.019915627770394 1 1 1 + 29 0.507147497146280 0.327668724103866 0.218782223169661 1 1 1 + 29 0.331189228757939 0.503980457100477 0.260323205794788 1 1 1 + 29 0.349066915740585 0.339379688197131 0.497257754017276 1 1 1 + 29 0.491580874901201 0.488856526522708 0.509702646362176 1 1 1 + 29 0.504804621554550 0.338989698559495 0.778186318862721 1 1 1 + 29 0.335722493610472 0.492782822904030 0.799390290214073 1 1 1 + 29 0.341044710767913 0.679553807808491 0.035189527409011 1 1 1 + 29 0.508855152411469 0.828748917797211 0.020688093499477 1 1 1 + 29 0.495814414797605 0.667477858716213 0.277242504525602 1 1 1 + 29 0.334218570860813 0.844657494626250 0.267707283541620 1 1 1 + 29 0.340787350691094 0.651823953834219 0.536145592482539 1 1 1 + 29 0.498938936310033 0.838273982347574 0.498548442975570 1 1 1 + 29 0.492335152936004 0.657712481669317 0.779739426149962 1 1 1 + 29 0.352502133013025 0.834778678217216 0.769612946160307 1 1 1 + 29 0.660091790976181 0.003171979949834 0.976052782302130 1 1 1 + 29 0.837950761846103 0.155476243807282 0.004092161628234 1 1 1 + 29 0.816301461544088 0.010442260018339 0.228909137014224 1 1 1 + 29 0.649295217648025 0.163704145279001 0.237699605327776 1 1 1 + 29 0.678872736090280 0.010311563694848 0.486498398389033 1 1 1 + 29 0.823339210552193 0.176824005877797 0.503568010184924 1 1 1 + 29 0.819230090251329 0.989543715791902 0.738361288021223 1 1 1 + 29 0.680042300332890 0.184319579893134 0.756526958958084 1 1 1 + 29 0.682225439083188 0.331556223084195 0.995737912987472 1 1 1 + 29 0.851552766581972 0.499216382567573 0.026288744549041 1 1 1 + 29 0.814184321435615 0.320583531026549 0.253907684662523 1 1 1 + 29 0.658079819130055 0.509505437305176 0.234433754523274 1 1 1 + 29 0.661357808087942 0.349391976573644 0.517819057195107 1 1 1 + 29 0.838041672940625 0.493912595609174 0.473451795955097 1 1 1 + 29 0.834864810386817 0.342312824305593 0.758539823287186 1 1 1 + 29 0.667771668718244 0.515162035855125 0.735711916643126 1 1 1 + 29 0.677683934094044 0.664050915478906 0.984915289260398 1 1 1 + 29 0.830639310747793 0.844479414828142 0.020717927139850 1 1 1 + 29 0.827090472959413 0.675854168941088 0.238140614638147 1 1 1 + 29 0.664201752932820 0.839966245204380 0.271219825330828 1 1 1 + 29 0.676966090252963 0.658427319161793 0.491163932214261 1 1 1 + 29 0.836165118663709 0.818295493702278 0.496982845792083 1 1 1 + 29 0.832745531117938 0.675139107980210 0.767765542698295 1 1 1 + 29 0.664378880396563 0.832375889628846 0.758913162466939 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002633097882430 -0.002120147164789 0.001338193668990 1 1 1 + 29 0.153552539930398 0.175146800250002 -0.018073005134552 1 1 1 + 29 0.156643919352243 -0.016038992345774 0.242208104914787 1 1 1 + 29 0.009868819492715 0.167061922494415 0.263613680181810 1 1 1 + 29 -0.025159147114494 -0.001113645912640 0.476789575339419 1 1 1 + 29 0.162617938849222 0.152682830177697 0.501102095550720 1 1 1 + 29 0.177361649222905 -0.010340609227129 0.733874120147363 1 1 1 + 29 0.004892245912297 0.161381089731613 0.728705362519711 1 1 1 + 29 -0.005996809330302 0.312946316787324 0.019130798041071 1 1 1 + 29 0.146687116456467 0.480514341778210 0.025899387424742 1 1 1 + 29 0.171026347176265 0.336044216673120 0.291212307158763 1 1 1 + 29 0.007934730337040 0.514300881812734 0.266379932055706 1 1 1 + 29 0.001276299340092 0.333474728914521 0.507199065067141 1 1 1 + 29 0.161284727135617 0.499490968249954 0.533834218995305 1 1 1 + 29 0.192096875529566 0.332361274330549 0.735888830106573 1 1 1 + 29 -0.011288016555703 0.487115379943285 0.764209423645465 1 1 1 + 29 -0.007575692246093 0.682153359622330 -0.006610097968885 1 1 1 + 29 0.160804487783222 0.825944310950635 -0.006137241663152 1 1 1 + 29 0.176794797548326 0.667954350280623 0.281912149614922 1 1 1 + 29 -0.003604426758431 0.823470453717829 0.268236887972243 1 1 1 + 29 -0.002941137445242 0.657769184041768 0.524784766034187 1 1 1 + 29 0.185042400365786 0.829755602197187 0.504783034538514 1 1 1 + 29 0.151102467257930 0.650574603003582 0.773633142384444 1 1 1 + 29 -0.000855088471782 0.852851404550371 0.722786298336027 1 1 1 + 29 0.337136869705398 0.015778816750454 0.020554405863905 1 1 1 + 29 0.508923740588616 0.157393284690778 -0.035166760722512 1 1 1 + 29 0.508788066813236 -0.001241925067847 0.235937732202148 1 1 1 + 29 0.322037464862653 0.164734132678506 0.277431269656551 1 1 1 + 29 0.346304934068034 0.011064348401777 0.494321893311600 1 1 1 + 29 0.514230533338978 0.177744942732955 0.492438277048051 1 1 1 + 29 0.517181313045778 -0.006434214951062 0.715172457104648 1 1 1 + 29 0.344728252199741 0.154125759018090 0.745517888147617 1 1 1 + 29 0.325667870261367 0.312698491215030 0.023605494267689 1 1 1 + 29 0.501577397921943 0.492406605339700 0.019915627770394 1 1 1 + 29 0.507147497146280 0.327668724103866 0.218782223169661 1 1 1 + 29 0.331189228757939 0.503980457100477 0.260323205794787 1 1 1 + 29 0.349066915740585 0.339379688197131 0.497257754017276 1 1 1 + 29 0.491580874901201 0.488856526522707 0.509702646362176 1 1 1 + 29 0.504804621554550 0.338989698559495 0.778186318862721 1 1 1 + 29 0.335722493610472 0.492782822904030 0.799390290214073 1 1 1 + 29 0.341044710767912 0.679553807808491 0.035189527409012 1 1 1 + 29 0.508855152411469 0.828748917797210 0.020688093499477 1 1 1 + 29 0.495814414797605 0.667477858716212 0.277242504525602 1 1 1 + 29 0.334218570860814 0.844657494626252 0.267707283541619 1 1 1 + 29 0.340787350691094 0.651823953834218 0.536145592482539 1 1 1 + 29 0.498938936310034 0.838273982347574 0.498548442975571 1 1 1 + 29 0.492335152936004 0.657712481669317 0.779739426149961 1 1 1 + 29 0.352502133013026 0.834778678217215 0.769612946160307 1 1 1 + 29 0.660091790976180 0.003171979949833 -0.023947217697870 1 1 1 + 29 0.837950761846103 0.155476243807282 0.004092161628234 1 1 1 + 29 0.816301461544088 0.010442260018339 0.228909137014224 1 1 1 + 29 0.649295217648026 0.163704145279000 0.237699605327776 1 1 1 + 29 0.678872736090279 0.010311563694848 0.486498398389033 1 1 1 + 29 0.823339210552193 0.176824005877797 0.503568010184924 1 1 1 + 29 0.819230090251331 -0.010456284208098 0.738361288021223 1 1 1 + 29 0.680042300332890 0.184319579893134 0.756526958958084 1 1 1 + 29 0.682225439083189 0.331556223084196 -0.004262087012529 1 1 1 + 29 0.851552766581972 0.499216382567573 0.026288744549041 1 1 1 + 29 0.814184321435616 0.320583531026549 0.253907684662522 1 1 1 + 29 0.658079819130055 0.509505437305176 0.234433754523273 1 1 1 + 29 0.661357808087942 0.349391976573643 0.517819057195107 1 1 1 + 29 0.838041672940624 0.493912595609173 0.473451795955096 1 1 1 + 29 0.834864810386817 0.342312824305593 0.758539823287186 1 1 1 + 29 0.667771668718244 0.515162035855125 0.735711916643127 1 1 1 + 29 0.677683934094044 0.664050915478905 -0.015084710739601 1 1 1 + 29 0.830639310747794 0.844479414828141 0.020717927139850 1 1 1 + 29 0.827090472959413 0.675854168941088 0.238140614638147 1 1 1 + 29 0.664201752932819 0.839966245204381 0.271219825330827 1 1 1 + 29 0.676966090252962 0.658427319161793 0.491163932214261 1 1 1 + 29 0.836165118663709 0.818295493702279 0.496982845792084 1 1 1 + 29 0.832745531117938 0.675139107980210 0.767765542698295 1 1 1 + 29 0.664378880396564 0.832375889628846 0.758913162466938 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.322107938924532 0.020199643165416 0.287863875719001 + 29 -0.822483733850756 1.146943806729799 -0.381629411179522 + 29 -0.327497175949244 -0.752675045902331 -0.446894961749979 + 29 0.711561736631462 0.173856354630829 0.364350320361282 + 29 -0.566249581376973 -0.353320272651591 -0.249898534761324 + 29 -0.236539895193917 -0.124746331113542 -0.381714171698301 + 29 0.090332008247877 -0.493199284720909 -0.885057810270584 + 29 0.750338789355737 0.199234183516414 -0.673118639395637 + 29 0.313440936166689 -1.128549336683699 0.413930615366127 + 29 -0.948502091922882 -0.467503295250841 0.780341753757612 + 29 0.254295732262554 0.000987756546946 0.808655716987762 + 29 0.100084594519013 0.414632039671001 -0.016223628176884 + 29 0.259314452588269 0.064222259969245 0.068050823859604 + 29 -0.624756143308530 -0.178177804881018 0.771600751592130 + 29 1.074448964540544 0.716317049435673 -0.506075582786795 + 29 -0.653645150607066 -0.575382397695078 0.027101735081594 + 29 -0.154359892165742 0.574869986173267 -0.574412194125632 + 29 -0.460026756018800 -0.471604220745769 -0.089569933172974 + 29 0.346714679275591 0.007950541466687 0.564047817878949 + 29 -0.620038486499855 0.009375308185286 0.451788025539865 + 29 -0.099765034450710 -0.518791256182432 0.241892300598680 + 29 0.556425953785762 -0.007475009139416 -0.690398419412589 + 29 -1.086365802671194 -0.527167547860312 0.015016377822991 + 29 -0.339130304544656 0.973329619892290 -0.928447188174005 + 29 0.544029567717358 0.670652793622237 0.564496116053299 + 29 0.470233850774355 -0.424734859236365 -1.028916468730817 + 29 0.603801547437072 -0.377142874659598 -0.743369996996950 + 29 -0.642356729153862 -0.175906001823066 0.912540805766558 + 29 0.277926873847193 0.860808842361216 -0.213083227500751 + 29 0.503680014280741 0.195902919785606 -0.602633174784851 + 29 0.489752155144346 -0.958353619736960 -0.935935268727847 + 29 0.452382080016302 -0.674326805909792 0.100449505742862 + 29 -0.176820843780376 -0.569126844702897 0.467661206805909 + 29 0.223819034333246 -0.985906239067124 0.493456044756772 + 29 0.392878947283650 0.122553907452516 -1.141658080074316 + 29 0.054407886170010 0.422395648451962 0.318339825528999 + 29 0.437078862414756 0.822512809714088 -0.379180819734622 + 29 -0.884779864951320 -1.035594689959457 0.043632324571494 + 29 0.324573250685584 0.130343680585113 0.717282941953856 + 29 0.483077191953738 -0.536164842220802 0.407268645701929 + 29 0.739624380396892 0.682935754688983 0.711609696191760 + 29 0.076924356729002 -0.081653653188960 0.334763201753727 + 29 -0.244314454931530 -0.016028059578832 0.320298752966627 + 29 -0.315978345815921 0.375207711893449 0.809290676008041 + 29 0.655165649721771 -0.611210311354241 0.162829786975407 + 29 -0.249063184769566 0.765348382696564 -0.139543434480083 + 29 -0.684853655914915 -0.292752209411599 0.409112721739067 + 29 0.822097068063418 -0.148959026930919 0.144000850994394 + 29 -0.405081775830795 0.268881498532815 -0.579663137405260 + 29 0.148080861882469 -0.618526512919608 0.790940694362892 + 29 -0.820373899797757 0.264320468547250 -0.943537976310685 + 29 -1.150108073831228 -0.264420431553735 0.331806286998019 + 29 0.629808953756316 0.433023352665827 -0.380743132929827 + 29 -0.584022438875381 0.073142917592378 0.140455875531271 + 29 -0.833707131316219 -0.795747015769821 -0.368598737068567 + 29 0.501238760217486 1.053518097551774 0.621521582244224 + 29 0.578993762922267 -0.717643508988193 -0.250000802003056 + 29 0.772634257647198 0.192432720411595 0.250995833154167 + 29 -0.846481138556654 -0.449149655862907 -0.031498949912816 + 29 -0.844247442512086 0.674773588088349 -0.743264480239528 + 29 -0.312443312414054 0.471823733738319 0.744445578969789 + 29 0.438635066524804 -0.236894097826577 -0.687315702797537 + 29 -0.078341290602150 0.366427252536742 0.348556620160235 + 29 -0.242740112085256 0.801402741278143 -0.810838279985637 + 29 0.800906605748319 -0.072277729744979 -1.000034728566926 + 29 0.224454652782923 0.264651841687276 0.922956400087143 + 29 -0.280159729518651 0.776799657349222 -0.388287929403722 + 29 -0.251610224858619 0.640347339124798 0.596020855365321 + 29 0.668177147337913 -0.468420374407136 -0.416964093146819 + 29 0.723592574868169 -0.652215075181330 -0.329078420861694 + 29 -0.496356414346407 0.280007161285823 0.760261858348756 + 29 0.099694104697749 0.824303435633031 0.751265884805175 + Velocity (bohr/fs) + 29 0.000809695222591 -0.000208943850111 -0.002442897721342 + 29 -0.002474322728814 -0.002195050084031 -0.001867684021995 + 29 -0.000027204132487 -0.003084523555372 -0.001542594691011 + 29 -0.000152168609111 0.002187934002336 0.000172876232486 + 29 -0.006036571506878 -0.000799703841656 -0.001720767757884 + 29 0.001093987398561 -0.003325733437749 0.002393004661619 + 29 0.001437847676790 -0.001694241094622 0.000341323896648 + 29 -0.001238362855479 -0.003267101381004 -0.001206874337495 + 29 -0.001769238262439 -0.003612687706210 0.003718628084334 + 29 -0.002495566142020 -0.003642881358172 0.002093635997037 + 29 -0.002308650053675 0.000831661607782 0.005890575916119 + 29 0.001092284209509 0.002118706056399 0.003278772010903 + 29 -0.000557624088602 -0.000879732365417 -0.001354042568662 + 29 0.000713804616981 0.001825594630285 0.005075371104567 + 29 0.004722838848545 -0.002342699447147 -0.000886291423467 + 29 -0.000033998917742 -0.000355599250433 0.003647858204268 + 29 -0.002206037242920 0.001817477394344 0.001079455147931 + 29 0.000488479493620 0.000433924361528 -0.000204950669579 + 29 0.001867841316793 0.001018172498009 0.004234176745181 + 29 0.001791490514934 -0.003245654292613 0.002078888218853 + 29 0.000487646127206 -0.001426825411676 0.004273747418832 + 29 0.002642023512449 -0.002136109353422 0.003637340638600 + 29 -0.000445521530489 -0.004074462717395 0.003478604806611 + 29 0.001304853793118 0.003947188362699 -0.002478739967384 + 29 -0.001121785540850 0.001412578165204 0.002998136986180 + 29 -0.000328882657222 -0.000152636345640 -0.003481040395122 + 29 -0.000382638043670 0.003690734999168 0.000380441533765 + 29 -0.000164554071990 -0.002175680236674 0.003420047601312 + 29 0.003458722357320 0.002943241150608 -0.001543067880046 + 29 0.001093131854507 0.002063195085351 0.000726944809156 + 29 0.003033991100016 0.001369360192673 -0.004389578226175 + 29 0.002729198806497 -0.000549683619626 -0.002607116467365 + 29 0.000047749136400 -0.003118982227120 0.002018453864718 + 29 -0.000415375963734 0.000436360914781 0.002145434172895 + 29 0.000239045563651 -0.002030239872038 -0.002538672948894 + 29 -0.000404417538496 0.000174345437192 -0.000040997657936 + 29 0.003724490649889 -0.002196879374182 0.001937950132251 + 29 0.000749052123850 0.001348502133119 -0.000255087576174 + 29 -0.000915120878633 -0.000448586443112 0.005668352162063 + 29 -0.002490235194691 -0.001010989731481 0.009911660489403 + 29 -0.001369431266143 0.001340784177233 0.004706010274250 + 29 0.001667779002881 -0.001796737582148 0.001183244849437 + 29 0.001175625665440 -0.000468552756817 0.005182240971092 + 29 -0.000193099293083 0.002255585828077 -0.000407967202741 + 29 -0.000616498701013 -0.002164114789011 0.007245941585171 + 29 0.002135073473746 -0.001910866111011 0.001734837353546 + 29 0.001249946361413 -0.000366313686211 0.004338240779344 + 29 0.002957808410654 0.000247413176133 0.004132623806093 + 29 0.000912837082834 0.000031623357363 -0.001950047561835 + 29 0.001807740115218 -0.002444421683103 -0.002682677804550 + 29 -0.003804026546812 0.001910962997497 -0.000541128134170 + 29 -0.001254268666789 -0.000944077791475 -0.002830832369948 + 29 0.001912174369047 0.001478567800040 -0.001545029976766 + 29 -0.002219020396920 0.004045130924033 0.000421146772503 + 29 -0.000236417800294 0.000605417467314 -0.001020989662701 + 29 0.004183464604602 0.001995922130463 -0.002384892577401 + 29 0.002524406097216 0.003240519847161 -0.001498294824113 + 29 0.002381368011457 0.000236772513406 0.004803329482585 + 29 -0.002256090842253 -0.001793047317761 0.003331157363435 + 29 0.000541344021205 0.000834605545198 -0.000338251793185 + 29 0.001685859466085 0.003114040022634 -0.000277131297824 + 29 -0.000633781304171 -0.001701856867740 -0.004324685221263 + 29 -0.001700717820589 -0.000190814882142 0.000701521883173 + 29 0.002150675137865 0.002267865291624 0.001090936071548 + 29 -0.000045147127473 -0.000538951355428 0.000554950049873 + 29 -0.002253054683794 0.003294587462350 0.001001455616055 + 29 -0.001187071899107 -0.000783819589054 -0.001819003737503 + 29 0.002347797342751 -0.001323526433992 0.002554340832171 + 29 -0.000493115401528 -0.000024551195655 -0.000654216846980 + 29 -0.003241116627453 -0.001244042888982 0.000104931746603 + 29 0.001710982336683 0.000990903953831 0.001087339386219 + 29 -0.001679574281011 -0.004652016462140 -0.001894719591204 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459091E+06 + 29 0.1661635173E+03 -0.1678839487E+04 0.1899638674E+02 + 29 0.1662779488E+03 -0.1678798961E+04 0.1899952160E+02 + 29 0.1661894753E+03 -0.1678684752E+04 0.1899908594E+02 + 29 0.1662188737E+03 -0.1678380401E+04 0.1900169613E+02 + 29 0.1662449040E+03 -0.1678482022E+04 0.1900068820E+02 + 29 0.1663094626E+03 -0.1678107014E+04 0.1900496803E+02 + 29 0.1661869065E+03 -0.1678684544E+04 0.1900336320E+02 + 29 0.1662108120E+03 -0.1679133221E+04 0.1899171894E+02 + 29 0.1663241555E+03 -0.1678572112E+04 0.1900031034E+02 + 29 0.1662145659E+03 -0.1679295786E+04 0.1899291935E+02 + 29 0.1662339460E+03 -0.1678250983E+04 0.1900242081E+02 + 29 0.1663138182E+03 -0.1678494276E+04 0.1900271382E+02 + 29 0.1661886213E+03 -0.1678389075E+04 0.1899966151E+02 + 29 0.1662995663E+03 -0.1678164298E+04 0.1900382142E+02 + 29 0.1662837530E+03 -0.1678819462E+04 0.1899684554E+02 + 29 0.1662827497E+03 -0.1678331041E+04 0.1900262008E+02 + 29 0.1663040238E+03 -0.1678453487E+04 0.1900129255E+02 + 29 0.1661373564E+03 -0.1678764025E+04 0.1900231740E+02 + 29 0.1662061402E+03 -0.1678771670E+04 0.1899651007E+02 + 29 0.1662450098E+03 -0.1678574894E+04 0.1899572034E+02 + 29 0.1662264697E+03 -0.1678432596E+04 0.1899895620E+02 + 29 0.1662855384E+03 -0.1678920061E+04 0.1899598908E+02 + 29 0.1662391562E+03 -0.1678906465E+04 0.1899910282E+02 + 29 0.1662143847E+03 -0.1678572735E+04 0.1899971567E+02 + 29 0.1661889338E+03 -0.1679271191E+04 0.1899083142E+02 + 29 0.1663304149E+03 -0.1678023815E+04 0.1900600798E+02 + 29 0.1662820997E+03 -0.1678167345E+04 0.1899971670E+02 + 29 0.1663311086E+03 -0.1678611280E+04 0.1899959873E+02 + 29 0.1663273806E+03 -0.1677914569E+04 0.1900772710E+02 + 29 0.1661571648E+03 -0.1678745205E+04 0.1899439592E+02 + 29 0.1663286600E+03 -0.1678189205E+04 0.1900286388E+02 + 29 0.1661682058E+03 -0.1678550569E+04 0.1900064782E+02 + 29 0.1661628895E+03 -0.1678614496E+04 0.1900064304E+02 + 29 0.1663723521E+03 -0.1678093761E+04 0.1900933350E+02 + 29 0.1662750250E+03 -0.1678529651E+04 0.1899618952E+02 + 29 0.1661892428E+03 -0.1678640312E+04 0.1899581950E+02 + 29 0.1663594989E+03 -0.1678567518E+04 0.1899836170E+02 + 29 0.1663646663E+03 -0.1678437417E+04 0.1900263554E+02 + 29 0.1662133143E+03 -0.1678525030E+04 0.1899530652E+02 + 29 0.1662122231E+03 -0.1678525125E+04 0.1900007090E+02 + 29 0.1662278261E+03 -0.1678504215E+04 0.1900390591E+02 + 29 0.1662183648E+03 -0.1678511803E+04 0.1899797933E+02 + 29 0.1662057226E+03 -0.1678487428E+04 0.1899759610E+02 + 29 0.1663004861E+03 -0.1678227470E+04 0.1900305327E+02 + 29 0.1662092534E+03 -0.1678754167E+04 0.1899728370E+02 + 29 0.1662724370E+03 -0.1678449645E+04 0.1900065426E+02 + 29 0.1662331859E+03 -0.1678375322E+04 0.1900160511E+02 + 29 0.1661577688E+03 -0.1679027381E+04 0.1899398195E+02 + 29 0.1662993747E+03 -0.1677900233E+04 0.1900342111E+02 + 29 0.1662892744E+03 -0.1678444570E+04 0.1899937705E+02 + 29 0.1664006419E+03 -0.1678282765E+04 0.1900067883E+02 + 29 0.1663673942E+03 -0.1677944461E+04 0.1900508440E+02 + 29 0.1663217609E+03 -0.1678224596E+04 0.1900013616E+02 + 29 0.1662009721E+03 -0.1678441629E+04 0.1900008854E+02 + 29 0.1662014626E+03 -0.1678446622E+04 0.1899970729E+02 + 29 0.1663079217E+03 -0.1678035363E+04 0.1900417035E+02 + 29 0.1663010745E+03 -0.1678167165E+04 0.1900106117E+02 + 29 0.1661577068E+03 -0.1678557891E+04 0.1899798927E+02 + 29 0.1662319176E+03 -0.1678787513E+04 0.1899806743E+02 + 29 0.1661985339E+03 -0.1678442030E+04 0.1900211136E+02 + 29 0.1662363176E+03 -0.1678387597E+04 0.1899957118E+02 + 29 0.1662003857E+03 -0.1678699198E+04 0.1899579118E+02 + 29 0.1662596968E+03 -0.1678191290E+04 0.1900583176E+02 + 29 0.1662585635E+03 -0.1678681455E+04 0.1899717278E+02 + 29 0.1662946186E+03 -0.1678332643E+04 0.1900143616E+02 + 29 0.1662568276E+03 -0.1678463972E+04 0.1899747866E+02 + 29 0.1662781867E+03 -0.1677869318E+04 0.1900661222E+02 + 29 0.1662280174E+03 -0.1678327957E+04 0.1899887085E+02 + 29 0.1662227924E+03 -0.1678580713E+04 0.1899861398E+02 + 29 0.1662827601E+03 -0.1677970536E+04 0.1900559087E+02 + 29 0.1662978036E+03 -0.1678580234E+04 0.1899857227E+02 + 29 0.1662184177E+03 -0.1678486648E+04 0.1899796781E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5700000000E+02, Etot,Ep,Ek (eV) = -0.3576746705E+06 -0.3576756626E+06 0.9920531230E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5700000000E+02 0.10660E+03 0.50000E+03 0.53472E+03 0.10000E+03 0.30479E+05 + TOTAL MOMENTUM + 0.10052E+01 -0.94642E+00 0.42212E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4883676704E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717520E+03 -0.304806E+01 0.554330E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.304806E+01 0.718644E+03 -0.276377E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.554323E+00 -0.276390E+00 0.718222E+03 + Pressure Internal(Hartree/bohr^3) + -0.4571245634E-02 0.1941887025E-04 -0.3531553962E-05 + 0.1941887025E-04 -0.4578405664E-02 0.1760811113E-05 + -0.3531553962E-05 0.1760811113E-05 -0.4575714824E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997407438979498 0.997869831899740 0.001161909913139 1 1 1 + 29 0.153441290784435 0.175034993689803 0.981798526805784 1 1 1 + 29 0.156644921619663 0.983820417715951 0.242103378447049 1 1 1 + 29 0.009856651800331 0.167164162632886 0.263622122497336 1 1 1 + 29 0.974559374463852 0.998851009651455 0.476670146711735 1 1 1 + 29 0.162671320324552 0.152526446726536 0.501275824323175 1 1 1 + 29 0.177429005685349 0.989582726204984 0.733907606441097 1 1 1 + 29 0.004828447234153 0.161225214637437 0.728626818863601 1 1 1 + 29 0.993917342989907 0.312783379605959 0.019390208586791 1 1 1 + 29 0.146575743463672 0.480345357423932 0.026039702089013 1 1 1 + 29 0.170915407067230 0.336083534362249 0.291621628874221 1 1 1 + 29 0.007985678897595 0.514398165976416 0.266612654098174 1 1 1 + 29 0.001248120311836 0.333432682533088 0.507102314177401 1 1 1 + 29 0.161322844820438 0.499578535466558 0.534186109465129 1 1 1 + 29 0.192312683564893 0.332245495545834 0.735831273308631 1 1 1 + 29 0.988714943593764 0.487102586513548 0.764467869551975 1 1 1 + 29 0.992321075371089 0.682235280613839 0.993472485172372 1 1 1 + 29 0.160830799959723 0.825968124427309 0.993849160784638 1 1 1 + 29 0.176880694348210 0.668002438361970 0.282206552686826 1 1 1 + 29 0.996484615652977 0.823316919496874 0.268379600598875 1 1 1 + 29 0.997082617765107 0.657705342895258 0.525085352621341 1 1 1 + 29 0.185163438387153 0.829654649857499 0.505048255462476 1 1 1 + 29 0.151088992736051 0.650385628540843 0.773879710412928 1 1 1 + 29 0.999208980603889 0.853031243080953 0.722620222049484 1 1 1 + 29 0.337080025030290 0.015840922994590 0.020761136202422 1 1 1 + 29 0.508904903518659 0.157389035486520 0.964597126421559 1 1 1 + 29 0.508765754563564 0.998935224524943 0.235972507772520 1 1 1 + 29 0.322034172909326 0.164632486274805 0.277664276379032 1 1 1 + 29 0.346466535368160 0.011197502236549 0.494214682416937 1 1 1 + 29 0.514278701596795 0.177841130606258 0.492496153666013 1 1 1 + 29 0.517321350932087 0.993637231490779 0.714870930146864 1 1 1 + 29 0.344854139323223 0.154104479869854 0.745331921440904 1 1 1 + 29 0.325671363698599 0.312554989258970 0.023743754108029 1 1 1 + 29 0.501556193053172 0.492434128044045 0.020062623498673 1 1 1 + 29 0.507156054769328 0.327571869074614 0.218614130966349 1 1 1 + 29 0.331169725920930 0.503985749152104 0.260316961065375 1 1 1 + 29 0.349239971548798 0.339270062310778 0.497399180787325 1 1 1 + 29 0.491622476325359 0.488927526476187 0.509684096517288 1 1 1 + 29 0.504759082479380 0.338967576573542 0.778580836803479 1 1 1 + 29 0.335601368605311 0.492738765693078 0.800089021006811 1 1 1 + 29 0.340974789476928 0.679612433484329 0.035515849229137 1 1 1 + 29 0.508933474725458 0.828664530807589 0.020768507912561 1 1 1 + 29 0.495871710816358 0.667455815502642 0.277606705551559 1 1 1 + 29 0.334211648385520 0.844761526566029 0.267669864675704 1 1 1 + 29 0.340753621548779 0.651725896264771 0.536657815294535 1 1 1 + 29 0.499041632394765 0.838178279890264 0.498672951726222 1 1 1 + 29 0.492399041713308 0.657697206553695 0.780042834187907 1 1 1 + 29 0.352636246174922 0.834791417939546 0.769904549456047 1 1 1 + 29 0.660137784668718 0.003171596257480 0.975920548313270 1 1 1 + 29 0.838035204880593 0.155364983230781 0.003893597738403 1 1 1 + 29 0.816127323452516 0.010530771582196 0.228880647032745 1 1 1 + 29 0.649243947470883 0.163661352967503 0.237495346092281 1 1 1 + 29 0.678958750846741 0.010378450805879 0.486392805777078 1 1 1 + 29 0.823238366813114 0.177014766194988 0.503596408383095 1 1 1 + 29 0.819224737451434 0.989577903368002 0.738292736479963 1 1 1 + 29 0.680236610074853 0.184406593668682 0.756351291834526 1 1 1 + 29 0.682340757932555 0.331714464006651 0.995634264669158 1 1 1 + 29 0.851659968778414 0.499226233458069 0.026626797139058 1 1 1 + 29 0.814083558943344 0.320501886643891 0.254144282336484 1 1 1 + 29 0.658111315961878 0.509540185683798 0.234417554550304 1 1 1 + 29 0.661439706282684 0.349535924808893 0.517791597788738 1 1 1 + 29 0.838008639748373 0.493833779836615 0.473152265550030 1 1 1 + 29 0.834784940483460 0.342301241098327 0.758585926167218 1 1 1 + 29 0.667875058331223 0.515263670109120 0.735797792356133 1 1 1 + 29 0.677676202489699 0.664025936593064 0.984965132532876 1 1 1 + 29 0.830531207964341 0.844633347881690 0.020779282301457 1 1 1 + 29 0.827036300814122 0.675811678140675 0.238015669099085 1 1 1 + 29 0.664314525329879 0.839899188256577 0.271394748290643 1 1 1 + 29 0.676938104285493 0.658429431663316 0.491121901579139 1 1 1 + 29 0.836006807949944 0.818241227696359 0.496993737710036 1 1 1 + 29 0.832829902443006 0.675184005514781 0.767834694698753 1 1 1 + 29 0.664298766115007 0.832150161629097 0.758770901613693 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002592561020504 -0.002130168100261 0.001161909913139 1 1 1 + 29 0.153441290784435 0.175034993689802 -0.018201473194215 1 1 1 + 29 0.156644921619663 -0.016179582284049 0.242103378447049 1 1 1 + 29 0.009856651800331 0.167164162632885 0.263622122497337 1 1 1 + 29 -0.025440625536148 -0.001148990348546 0.476670146711735 1 1 1 + 29 0.162671320324552 0.152526446726536 0.501275824323176 1 1 1 + 29 0.177429005685348 -0.010417273795016 0.733907606441098 1 1 1 + 29 0.004828447234154 0.161225214637437 0.728626818863601 1 1 1 + 29 -0.006082657010092 0.312783379605959 0.019390208586791 1 1 1 + 29 0.146575743463672 0.480345357423933 0.026039702089013 1 1 1 + 29 0.170915407067230 0.336083534362249 0.291621628874221 1 1 1 + 29 0.007985678897595 0.514398165976416 0.266612654098174 1 1 1 + 29 0.001248120311835 0.333432682533088 0.507102314177400 1 1 1 + 29 0.161322844820437 0.499578535466558 0.534186109465128 1 1 1 + 29 0.192312683564894 0.332245495545833 0.735831273308631 1 1 1 + 29 -0.011285056406235 0.487102586513547 0.764467869551976 1 1 1 + 29 -0.007678924628910 0.682235280613838 -0.006527514827627 1 1 1 + 29 0.160830799959724 0.825968124427309 -0.006150839215362 1 1 1 + 29 0.176880694348210 0.668002438361971 0.282206552686826 1 1 1 + 29 -0.003515384347023 0.823316919496874 0.268379600598874 1 1 1 + 29 -0.002917382234892 0.657705342895257 0.525085352621341 1 1 1 + 29 0.185163438387153 0.829654649857498 0.505048255462476 1 1 1 + 29 0.151088992736051 0.650385628540843 0.773879710412928 1 1 1 + 29 -0.000791019396110 0.853031243080952 0.722620222049483 1 1 1 + 29 0.337080025030290 0.015840922994590 0.020761136202423 1 1 1 + 29 0.508904903518660 0.157389035486521 -0.035402873578441 1 1 1 + 29 0.508765754563563 -0.001064775475057 0.235972507772520 1 1 1 + 29 0.322034172909326 0.164632486274805 0.277664276379032 1 1 1 + 29 0.346466535368160 0.011197502236550 0.494214682416937 1 1 1 + 29 0.514278701596796 0.177841130606259 0.492496153666013 1 1 1 + 29 0.517321350932087 -0.006362768509221 0.714870930146865 1 1 1 + 29 0.344854139323223 0.154104479869853 0.745331921440905 1 1 1 + 29 0.325671363698599 0.312554989258970 0.023743754108030 1 1 1 + 29 0.501556193053172 0.492434128044045 0.020062623498673 1 1 1 + 29 0.507156054769328 0.327571869074614 0.218614130966349 1 1 1 + 29 0.331169725920930 0.503985749152104 0.260316961065375 1 1 1 + 29 0.349239971548798 0.339270062310778 0.497399180787325 1 1 1 + 29 0.491622476325359 0.488927526476186 0.509684096517288 1 1 1 + 29 0.504759082479380 0.338967576573542 0.778580836803478 1 1 1 + 29 0.335601368605311 0.492738765693078 0.800089021006812 1 1 1 + 29 0.340974789476927 0.679612433484329 0.035515849229137 1 1 1 + 29 0.508933474725458 0.828664530807589 0.020768507912561 1 1 1 + 29 0.495871710816358 0.667455815502641 0.277606705551560 1 1 1 + 29 0.334211648385521 0.844761526566030 0.267669864675704 1 1 1 + 29 0.340753621548778 0.651725896264771 0.536657815294535 1 1 1 + 29 0.499041632394765 0.838178279890264 0.498672951726222 1 1 1 + 29 0.492399041713308 0.657697206553695 0.780042834187906 1 1 1 + 29 0.352636246174922 0.834791417939546 0.769904549456047 1 1 1 + 29 0.660137784668717 0.003171596257479 -0.024079451686730 1 1 1 + 29 0.838035204880593 0.155364983230781 0.003893597738403 1 1 1 + 29 0.816127323452516 0.010530771582196 0.228880647032745 1 1 1 + 29 0.649243947470884 0.163661352967502 0.237495346092281 1 1 1 + 29 0.678958750846741 0.010378450805879 0.486392805777078 1 1 1 + 29 0.823238366813114 0.177014766194988 0.503596408383095 1 1 1 + 29 0.819224737451436 -0.010422096631997 0.738292736479963 1 1 1 + 29 0.680236610074853 0.184406593668682 0.756351291834527 1 1 1 + 29 0.682340757932556 0.331714464006652 -0.004365735330842 1 1 1 + 29 0.851659968778415 0.499226233458069 0.026626797139058 1 1 1 + 29 0.814083558943344 0.320501886643891 0.254144282336483 1 1 1 + 29 0.658111315961878 0.509540185683798 0.234417554550303 1 1 1 + 29 0.661439706282684 0.349535924808893 0.517791597788738 1 1 1 + 29 0.838008639748372 0.493833779836614 0.473152265550030 1 1 1 + 29 0.834784940483461 0.342301241098327 0.758585926167218 1 1 1 + 29 0.667875058331224 0.515263670109120 0.735797792356133 1 1 1 + 29 0.677676202489699 0.664025936593064 -0.015034867467123 1 1 1 + 29 0.830531207964341 0.844633347881689 0.020779282301458 1 1 1 + 29 0.827036300814122 0.675811678140675 0.238015669099086 1 1 1 + 29 0.664314525329878 0.839899188256578 0.271394748290643 1 1 1 + 29 0.676938104285493 0.658429431663316 0.491121901579139 1 1 1 + 29 0.836006807949944 0.818241227696360 0.496993737710036 1 1 1 + 29 0.832829902443007 0.675184005514780 0.767834694698753 1 1 1 + 29 0.664298766115008 0.832150161629097 0.758770901613692 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.318846717747288 0.023751995150866 0.277455368502748 + 29 -0.831033838298663 1.139828805705213 -0.382620339001726 + 29 -0.315984247049797 -0.761425438464584 -0.458870329428548 + 29 0.704281793940676 0.194141081111786 0.353687081365671 + 29 -0.573201841357157 -0.360251098563481 -0.238648393072494 + 29 -0.226032463516440 -0.127779621054812 -0.372225910658820 + 29 0.082808674474584 -0.498612118648333 -0.885179738854069 + 29 0.751311686372888 0.194051419898601 -0.670628140165797 + 29 0.313666741997321 -1.142918359856744 0.425478771779577 + 29 -0.949078887357607 -0.465601340929180 0.776548459183575 + 29 0.233027149536301 0.003850555244831 0.812318413666342 + 29 0.093217798866628 0.412444037925615 -0.015860999325683 + 29 0.259469764818145 0.057643882946638 0.049897577949873 + 29 -0.619922636588777 -0.163627901891067 0.779124973949166 + 29 1.082810624106359 0.715907470657763 -0.504468197347655 + 29 -0.645915121356919 -0.563314969411499 0.034077484080101 + 29 -0.162944186131527 0.570877281403598 -0.571831621764660 + 29 -0.457499676465016 -0.464813632351937 -0.086595811783106 + 29 0.347693347017594 0.012683249114963 0.563741341525407 + 29 -0.611047456247293 0.006149386742892 0.447377071340617 + 29 -0.094620025738862 -0.525508657470044 0.245919702332337 + 29 0.551396210398888 -0.014660235847316 -0.685157623564435 + 29 -1.087035351396451 -0.538920824934597 0.004487272363076 + 29 -0.333425763737716 0.983012810619319 -0.926655532427150 + 29 0.540764100964867 0.666200216240959 0.576740321629732 + 29 0.460308981367577 -0.413555374110861 -1.034634470303644 + 29 0.596504997441773 -0.355418306978696 -0.738398924148248 + 29 -0.635594740743895 -0.194307107359945 0.924813315098666 + 29 0.281378783586236 0.884737286382709 -0.224081438925419 + 29 0.489595052875142 0.194947226684218 -0.597444368029648 + 29 0.489151625865939 -0.953017355613912 -0.946741918504664 + 29 0.458389523224016 -0.670815588250216 0.090544130914280 + 29 -0.165523581016484 -0.561887091973151 0.460407283905717 + 29 0.219484573301744 -0.988458872951503 0.487329819945288 + 29 0.389569477208634 0.120117717938323 -1.142049533887473 + 29 0.055132220222609 0.427038886797367 0.307575514924786 + 29 0.438939710518992 0.809930475437522 -0.369303887114123 + 29 -0.882383466767525 -1.024661618913190 0.032673900356648 + 29 0.317365402750014 0.116058152373649 0.735313022816870 + 29 0.477769255342987 -0.544279857273278 0.418876137554096 + 29 0.730727055080144 0.683718965652551 0.717141346161041 + 29 0.072974384788992 -0.090601408885314 0.321002186740110 + 29 -0.229334456622068 -0.019563840180955 0.334101529736885 + 29 -0.322604858112972 0.378814436558339 0.798274689722796 + 29 0.650065415736868 -0.609946978967701 0.167845382199677 + 29 -0.237949309521477 0.758555218768160 -0.132016962201269 + 29 -0.673303429018726 -0.286273593379218 0.412181069781105 + 29 0.822742667917154 -0.152599431189364 0.148612052263437 + 29 -0.391100659315194 0.270559145362201 -0.574306477901814 + 29 0.155616111758804 -0.625305078014546 0.786038530912302 + 29 -0.832411543541903 0.263291362280258 -0.937583928303078 + 29 -1.149660344598454 -0.273123110202907 0.333067838953443 + 29 0.633265055476630 0.433379105088164 -0.383956821818481 + 29 -0.593261705927856 0.086998168900975 0.141853585891836 + 29 -0.824769062392323 -0.786423499513556 -0.370198363256834 + 29 0.523571741292232 1.057629703236537 0.604390405884108 + 29 0.581487273546502 -0.708609346509248 -0.258324770436688 + 29 0.771316335141206 0.200768207998350 0.258676050510277 + 29 -0.848152727947122 -0.448104772437529 -0.008156644228707 + 29 -0.839680238516924 0.680613312080790 -0.744248288228852 + 29 -0.292862588252571 0.473684938008160 0.733238114323758 + 29 0.434386298675595 -0.247292766561079 -0.699005755279815 + 29 -0.098965122675149 0.351936179589522 0.350173199873368 + 29 -0.238522441346000 0.807394800714714 -0.805957868780556 + 29 0.793294476569411 -0.073204514295158 -1.000500642531593 + 29 0.216400205349738 0.274523894121913 0.922390104183685 + 29 -0.284698938759092 0.766295599008246 -0.396827598085793 + 29 -0.232755359787636 0.628920674834687 0.604640791595852 + 29 0.662138973606586 -0.460569839103437 -0.425437757392040 + 29 0.705491776635972 -0.649774970360754 -0.332721435271881 + 29 -0.489431829263833 0.279816304870597 0.758466822801498 + 29 0.095702524939513 0.808662227894600 0.743316326559389 + Velocity (bohr/fs) + 29 0.000852979421470 -0.000203185537060 -0.002382745155250 + 29 -0.002103113155115 -0.002388937237044 -0.001654928668273 + 29 0.000064033998277 -0.002698039019681 -0.001328605039810 + 29 -0.000340858909318 0.002012194345605 0.000062960577869 + 29 -0.005534398297467 -0.000654757543223 -0.001554797277507 + 29 0.001096237852489 -0.003101372073502 0.002361980610168 + 29 0.001331931797527 -0.001459632572140 0.000568652026263 + 29 -0.001377231931996 -0.003136090509200 -0.000950932558966 + 29 -0.001756014864275 -0.003090597270384 0.003390117425301 + 29 -0.002089129820013 -0.003305619487321 0.001757547662182 + 29 -0.002245261901147 0.000783683400454 0.005329590348243 + 29 0.001003213315799 0.001882915933910 0.003096751815254 + 29 -0.000598217201414 -0.000846680486709 -0.001293466476165 + 29 0.000846692225565 0.001769399322846 0.004570544801093 + 29 0.004153523210067 -0.002409078457362 -0.000695027035519 + 29 0.000149072362106 -0.000176657424096 0.003431845411930 + 29 -0.002036333723164 0.001554403208129 0.001177824806559 + 29 0.000588583609605 0.000539764657482 -0.000168738717125 + 29 0.001664811811377 0.000957384163283 0.003836146924012 + 29 0.001861186138207 -0.003063209605517 0.001835314851660 + 29 0.000487003553524 -0.001200111103255 0.003962669227202 + 29 0.002337336359944 -0.002011524952679 0.003622183489538 + 29 -0.000117244242512 -0.003694117302871 0.003278027819706 + 29 0.001324378739786 0.003449995279169 -0.002079181471331 + 29 -0.001209182355667 0.001145897100541 0.002668537160829 + 29 -0.000439878706168 -0.000027110629666 -0.002995418084793 + 29 -0.000528177209815 0.003582917872128 0.000565336890405 + 29 0.000022931100568 -0.002000328729453 0.002969422621586 + 29 0.003184036679238 0.002532532832744 -0.001394366584169 + 29 0.000892509629470 0.001891365120813 0.000852868337155 + 29 0.002724978459177 0.001557886654205 -0.003877490316322 + 29 0.002447018865352 -0.000330927464673 -0.002485448480695 + 29 0.000092750446477 -0.002783933731937 0.001774289263844 + 29 -0.000453539200474 0.000686735509588 0.001886699157504 + 29 0.000116388439891 -0.001948586939611 -0.002075965024841 + 29 -0.000396682898096 0.000046031602876 -0.000125908135104 + 29 0.003390543813517 -0.002299459663720 0.001932048597724 + 29 0.000952760708907 0.001558967156389 -0.000251214368937 + 29 -0.000952545756998 -0.000457415821350 0.005143475555854 + 29 -0.002482520163765 -0.000802889620776 0.009232747107081 + 29 -0.001496482767942 0.001074032789360 0.004239194009904 + 29 0.001552024476991 -0.001670531954986 0.001024540448943 + 29 0.001174776531870 -0.000436941158930 0.004796269169126 + 29 -0.000093107994014 0.002022192686951 -0.000608830904028 + 29 -0.000763360942095 -0.001870813395754 0.006787711179238 + 29 0.002081514867369 -0.002014585803035 0.001674013153089 + 29 0.001368155949391 -0.000264771507249 0.003977012377715 + 29 0.002560308351580 0.000275372959209 0.003856780105935 + 29 0.000971890923197 -0.000045364548660 -0.001678286896776 + 29 0.001662587823766 -0.002132016372932 -0.002749895730430 + 29 -0.003357287203929 0.001728729451253 -0.000248151818726 + 29 -0.000862377366599 -0.000815455094353 -0.002762490911549 + 29 0.001627360512074 0.001273706450501 -0.001350564012445 + 29 -0.001928711243971 0.003792728111239 0.000357843168581 + 29 0.000008193815597 0.000791510828336 -0.000859940861441 + 29 0.003802672765875 0.001588137182046 -0.002420115101884 + 29 0.002219069083329 0.003254999653519 -0.001342221493704 + 29 0.002030717427132 0.000168499418043 0.004459082444879 + 29 -0.001891563073600 -0.001565998523563 0.003147212826405 + 29 0.000745265082226 0.000598215486623 -0.000111677500588 + 29 0.001674339733407 0.002805129036179 -0.000467333391709 + 29 -0.000719417563878 -0.001537569735685 -0.003885472218455 + 29 -0.001579269596205 -0.000280089704613 0.000564228715978 + 29 0.002095427681420 0.001914631988661 0.001254240016158 + 29 -0.000264784797914 -0.000488018658947 0.000802227156075 + 29 -0.002186351840106 0.003032043344792 0.000687282981038 + 29 -0.001040820732322 -0.000954319217899 -0.001606108906375 + 29 0.002281770344667 -0.001425161199611 0.002241700649155 + 29 -0.000650491970311 0.000106331299433 -0.000499588795131 + 29 -0.003255957154002 -0.000991807218180 0.000191207451432 + 29 0.001751066669099 0.000856512388385 0.000813806981847 + 29 -0.001611277387386 -0.004615024572638 -0.001995270753540 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459081E+06 + 29 0.1661643002E+03 -0.1678837813E+04 0.1899635293E+02 + 29 0.1662778511E+03 -0.1678797714E+04 0.1899945474E+02 + 29 0.1661900098E+03 -0.1678691535E+04 0.1899906950E+02 + 29 0.1662189714E+03 -0.1678383738E+04 0.1900171602E+02 + 29 0.1662450325E+03 -0.1678487317E+04 0.1900072688E+02 + 29 0.1663091813E+03 -0.1678111104E+04 0.1900498115E+02 + 29 0.1661878469E+03 -0.1678682233E+04 0.1900342069E+02 + 29 0.1662112039E+03 -0.1679136297E+04 0.1899165900E+02 + 29 0.1663267018E+03 -0.1678581197E+04 0.1900039282E+02 + 29 0.1662152724E+03 -0.1679294357E+04 0.1899289864E+02 + 29 0.1662333219E+03 -0.1678249667E+04 0.1900238714E+02 + 29 0.1663155409E+03 -0.1678500150E+04 0.1900280802E+02 + 29 0.1661885155E+03 -0.1678387208E+04 0.1899959760E+02 + 29 0.1663012458E+03 -0.1678173236E+04 0.1900392640E+02 + 29 0.1662850140E+03 -0.1678821266E+04 0.1899678877E+02 + 29 0.1662816489E+03 -0.1678333432E+04 0.1900259448E+02 + 29 0.1663046752E+03 -0.1678462104E+04 0.1900134276E+02 + 29 0.1661376103E+03 -0.1678759133E+04 0.1900229300E+02 + 29 0.1662074382E+03 -0.1678768998E+04 0.1899651099E+02 + 29 0.1662442716E+03 -0.1678586863E+04 0.1899567338E+02 + 29 0.1662265712E+03 -0.1678432173E+04 0.1899893123E+02 + 29 0.1662862581E+03 -0.1678921053E+04 0.1899593879E+02 + 29 0.1662410722E+03 -0.1678903277E+04 0.1899917413E+02 + 29 0.1662156997E+03 -0.1678577343E+04 0.1899969465E+02 + 29 0.1661895279E+03 -0.1679269016E+04 0.1899080288E+02 + 29 0.1663312839E+03 -0.1678023822E+04 0.1900608046E+02 + 29 0.1662807965E+03 -0.1678175808E+04 0.1899967112E+02 + 29 0.1663340810E+03 -0.1678610728E+04 0.1899966370E+02 + 29 0.1663309202E+03 -0.1677914442E+04 0.1900779843E+02 + 29 0.1661574941E+03 -0.1678744483E+04 0.1899439615E+02 + 29 0.1663290655E+03 -0.1678185898E+04 0.1900288775E+02 + 29 0.1661693904E+03 -0.1678543324E+04 0.1900069201E+02 + 29 0.1661629082E+03 -0.1678621364E+04 0.1900068678E+02 + 29 0.1663746606E+03 -0.1678091862E+04 0.1900943032E+02 + 29 0.1662757483E+03 -0.1678534997E+04 0.1899615185E+02 + 29 0.1661884953E+03 -0.1678644087E+04 0.1899574905E+02 + 29 0.1663591601E+03 -0.1678568872E+04 0.1899835899E+02 + 29 0.1663632954E+03 -0.1678439871E+04 0.1900257639E+02 + 29 0.1662135522E+03 -0.1678518965E+04 0.1899513461E+02 + 29 0.1662130968E+03 -0.1678520156E+04 0.1900001776E+02 + 29 0.1662283380E+03 -0.1678503490E+04 0.1900393745E+02 + 29 0.1662175328E+03 -0.1678510268E+04 0.1899789546E+02 + 29 0.1662060437E+03 -0.1678482006E+04 0.1899757117E+02 + 29 0.1663003992E+03 -0.1678227192E+04 0.1900304728E+02 + 29 0.1662093413E+03 -0.1678751047E+04 0.1899722045E+02 + 29 0.1662722387E+03 -0.1678449761E+04 0.1900061888E+02 + 29 0.1662338803E+03 -0.1678367950E+04 0.1900160448E+02 + 29 0.1661580542E+03 -0.1679033108E+04 0.1899393206E+02 + 29 0.1662979953E+03 -0.1677902939E+04 0.1900345641E+02 + 29 0.1662899368E+03 -0.1678436883E+04 0.1899932241E+02 + 29 0.1664032951E+03 -0.1678275017E+04 0.1900073329E+02 + 29 0.1663689465E+03 -0.1677945216E+04 0.1900515090E+02 + 29 0.1663238141E+03 -0.1678227862E+04 0.1900016112E+02 + 29 0.1662046742E+03 -0.1678437474E+04 0.1900016943E+02 + 29 0.1662013135E+03 -0.1678445151E+04 0.1899970559E+02 + 29 0.1663091840E+03 -0.1678032799E+04 0.1900418918E+02 + 29 0.1663003709E+03 -0.1678171920E+04 0.1900103455E+02 + 29 0.1661585421E+03 -0.1678555183E+04 0.1899796573E+02 + 29 0.1662335943E+03 -0.1678777118E+04 0.1899804436E+02 + 29 0.1661995641E+03 -0.1678443138E+04 0.1900216696E+02 + 29 0.1662366765E+03 -0.1678392584E+04 0.1899961790E+02 + 29 0.1662018859E+03 -0.1678699044E+04 0.1899574796E+02 + 29 0.1662609792E+03 -0.1678189056E+04 0.1900588603E+02 + 29 0.1662585569E+03 -0.1678687116E+04 0.1899714791E+02 + 29 0.1662959477E+03 -0.1678328584E+04 0.1900147187E+02 + 29 0.1662564303E+03 -0.1678464287E+04 0.1899738298E+02 + 29 0.1662792619E+03 -0.1677866157E+04 0.1900665731E+02 + 29 0.1662285295E+03 -0.1678329418E+04 0.1899889738E+02 + 29 0.1662241431E+03 -0.1678572651E+04 0.1899869107E+02 + 29 0.1662822655E+03 -0.1677970224E+04 0.1900561592E+02 + 29 0.1662982552E+03 -0.1678581867E+04 0.1899858592E+02 + 29 0.1662167922E+03 -0.1678484422E+04 0.1899790358E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5800000000E+02, Etot,Ep,Ek (eV) = -0.3576747615E+06 -0.3576756296E+06 0.8681661782E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5800000000E+02 0.93284E+02 0.50000E+03 0.52711E+03 0.10000E+03 0.30573E+05 + TOTAL MOMENTUM + 0.95730E+00 -0.90076E+00 0.40197E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3880144813E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717437E+03 -0.303001E+01 0.549267E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.303002E+01 0.718533E+03 -0.273819E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.549282E+00 -0.273832E+00 0.718111E+03 + Pressure Internal(Hartree/bohr^3) + -0.4570712713E-02 0.1930391260E-04 -0.3499367970E-05 + 0.1930391260E-04 -0.4577699899E-02 0.1744513250E-05 + -0.3499367970E-05 0.1744513250E-05 -0.4575011427E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997450201371819 0.997860010382645 0.000989156711886 1 1 1 + 29 0.153347156596393 0.174913504246275 0.981684572269256 1 1 1 + 29 0.156650172708618 0.983697525754647 0.242013483908312 1 1 1 + 29 0.009835532296992 0.167258426986987 0.263622902976143 1 1 1 + 29 0.974300381170380 0.998822412550566 0.476561820512404 1 1 1 + 29 0.162724993947261 0.152379960056372 0.501448090808792 1 1 1 + 29 0.177491721441122 0.989516847703631 0.733957419266640 1 1 1 + 29 0.004757749827193 0.161074829118408 0.728566064951080 1 1 1 + 29 0.993831703849547 0.312644498898963 0.019627400150510 1 1 1 + 29 0.146483098690442 0.480191525504815 0.026156842187213 1 1 1 + 29 0.170807082048351 0.336120748698608 0.291993013393193 1 1 1 + 29 0.008032700955034 0.514484761387268 0.266833560438128 1 1 1 + 29 0.001217879353043 0.333392044794185 0.507009591341023 1 1 1 + 29 0.161367412402332 0.499663762153710 0.534503736272957 1 1 1 + 29 0.192502495380632 0.332126011399380 0.735787018915793 1 1 1 + 29 0.988726541376504 0.487098128141761 0.764712138288359 1 1 1 + 29 0.992225445886586 0.682305157690114 0.993562435961391 1 1 1 + 29 0.160861966984370 0.825997022648369 0.993838040608122 1 1 1 + 29 0.176957377768740 0.668047845369511 0.282474088455260 1 1 1 + 29 0.996577330753446 0.823171310421612 0.268505734478862 1 1 1 + 29 0.997106421771081 0.657651985012813 0.525365238522412 1 1 1 + 29 0.185270657192163 0.829559163075397 0.505313630897287 1 1 1 + 29 0.151091017558536 0.650213847270574 0.774113325022932 1 1 1 + 29 0.999274246138864 0.853188320103877 0.722481728973072 1 1 1 + 29 0.337018784806816 0.015890721412532 0.020945307126880 1 1 1 + 29 0.508880783434831 0.157390637153010 0.964394454789240 1 1 1 + 29 0.508736486708746 0.999107971282836 0.236020545703008 1 1 1 + 29 0.322039704240918 0.164538786944225 0.277866246193556 1 1 1 + 29 0.346615876951534 0.011311667494144 0.494117639210588 1 1 1 + 29 0.514317692987467 0.177929647428177 0.492563209657211 1 1 1 + 29 0.517447425765237 0.993717923298972 0.714604462068238 1 1 1 + 29 0.344967220270346 0.154093441695628 0.745153806670909 1 1 1 + 29 0.325676927974634 0.312426621111358 0.023865401427424 1 1 1 + 29 0.501533106727782 0.492473669742867 0.020192001318549 1 1 1 + 29 0.507158863270717 0.327478431308025 0.218478124968589 1 1 1 + 29 0.331150489969226 0.503984952400240 0.260304762113451 1 1 1 + 29 0.349398025453260 0.339155130288301 0.497540770588327 1 1 1 + 29 0.491673918478257 0.489008770291145 0.509665847169144 1 1 1 + 29 0.504711598969013 0.338945028786883 0.778939762030153 1 1 1 + 29 0.335480058596107 0.492704415260223 0.800742751239486 1 1 1 + 29 0.340898569025889 0.679658694430770 0.035810506691890 1 1 1 + 29 0.509006718179944 0.828585778965786 0.020838173536337 1 1 1 + 29 0.495929139732989 0.667435188433938 0.277945087087801 1 1 1 + 29 0.334209478230592 0.844854975525002 0.267618098810443 1 1 1 + 29 0.340712803292179 0.651641256155024 0.537139891873090 1 1 1 + 29 0.499142210424031 0.838077244312883 0.498793661166790 1 1 1 + 29 0.492468762689546 0.657686624927003 0.780321999697798 1 1 1 + 29 0.352752164574119 0.834805570263571 0.770177907456914 1 1 1 + 29 0.660186702749050 0.003167549792461 0.975806938070611 1 1 1 + 29 0.838113124878968 0.155268037877058 0.003689342536990 1 1 1 + 29 0.815973599566010 0.010611082231937 0.228872786439545 1 1 1 + 29 0.649211000620381 0.163624510531055 0.237294941228608 1 1 1 + 29 0.679031658936055 0.010435949811074 0.486300560717539 1 1 1 + 29 0.823150858753500 0.177194391628354 0.503620428921525 1 1 1 + 29 0.819230890433270 0.989621012219072 0.738235319391759 1 1 1 + 29 0.680413657246753 0.184474672313394 0.756172447855987 1 1 1 + 29 0.682442146303917 0.331874095985804 0.995541297371702 1 1 1 + 29 0.851751079979705 0.499232837684204 0.026941934238508 1 1 1 + 29 0.813999597408954 0.320430600597182 0.254368704837453 1 1 1 + 29 0.658152599344916 0.509563857124765 0.234417395419617 1 1 1 + 29 0.661521318774882 0.349665916543239 0.517750599758677 1 1 1 + 29 0.837971416912103 0.493762441444709 0.472882631687968 1 1 1 + 29 0.834710583946754 0.342285471636901 0.758622474456868 1 1 1 + 29 0.667976301513360 0.515349012718576 0.735895644272476 1 1 1 + 29 0.677658076053806 0.664003257130620 0.985032803684820 1 1 1 + 29 0.830425798588860 0.844775514526577 0.020818603941078 1 1 1 + 29 0.826988829720871 0.675760973165007 0.237905343415698 1 1 1 + 29 0.664424583359078 0.839827068499618 0.271548201351904 1 1 1 + 29 0.676902565278436 0.658437703137916 0.491090749837845 1 1 1 + 29 0.835847152255653 0.818198636967459 0.497010854858380 1 1 1 + 29 0.832916534713104 0.675222752252757 0.767884753396085 1 1 1 + 29 0.664221528177533 0.831925201024221 0.758620884784250 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002549798628182 -0.002139989617355 0.000989156711886 1 1 1 + 29 0.153347156596393 0.174913504246275 -0.018315427730743 1 1 1 + 29 0.156650172708618 -0.016302474245354 0.242013483908311 1 1 1 + 29 0.009835532296992 0.167258426986987 0.263622902976143 1 1 1 + 29 -0.025699618829621 -0.001177587449435 0.476561820512404 1 1 1 + 29 0.162724993947261 0.152379960056372 0.501448090808793 1 1 1 + 29 0.177491721441121 -0.010483152296370 0.733957419266641 1 1 1 + 29 0.004757749827193 0.161074829118409 0.728566064951080 1 1 1 + 29 -0.006168296150453 0.312644498898964 0.019627400150510 1 1 1 + 29 0.146483098690442 0.480191525504816 0.026156842187213 1 1 1 + 29 0.170807082048351 0.336120748698608 0.291993013393194 1 1 1 + 29 0.008032700955034 0.514484761387268 0.266833560438129 1 1 1 + 29 0.001217879353042 0.333392044794185 0.507009591341022 1 1 1 + 29 0.161367412402332 0.499663762153710 0.534503736272957 1 1 1 + 29 0.192502495380633 0.332126011399379 0.735787018915793 1 1 1 + 29 -0.011273458623495 0.487098128141760 0.764712138288360 1 1 1 + 29 -0.007774554113413 0.682305157690113 -0.006437564038608 1 1 1 + 29 0.160861966984371 0.825997022648368 -0.006161959391878 1 1 1 + 29 0.176957377768740 0.668047845369512 0.282474088455260 1 1 1 + 29 -0.003422669246554 0.823171310421612 0.268505734478861 1 1 1 + 29 -0.002893578228919 0.657651985012812 0.525365238522412 1 1 1 + 29 0.185270657192163 0.829559163075396 0.505313630897287 1 1 1 + 29 0.151091017558535 0.650213847270574 0.774113325022932 1 1 1 + 29 -0.000725753861135 0.853188320103877 0.722481728973071 1 1 1 + 29 0.337018784806816 0.015890721412533 0.020945307126880 1 1 1 + 29 0.508880783434831 0.157390637153010 -0.035605545210759 1 1 1 + 29 0.508736486708745 -0.000892028717165 0.236020545703009 1 1 1 + 29 0.322039704240917 0.164538786944225 0.277866246193556 1 1 1 + 29 0.346615876951534 0.011311667494144 0.494117639210588 1 1 1 + 29 0.514317692987467 0.177929647428178 0.492563209657212 1 1 1 + 29 0.517447425765238 -0.006282076701028 0.714604462068239 1 1 1 + 29 0.344967220270345 0.154093441695628 0.745153806670910 1 1 1 + 29 0.325676927974634 0.312426621111357 0.023865401427424 1 1 1 + 29 0.501533106727782 0.492473669742867 0.020192001318549 1 1 1 + 29 0.507158863270716 0.327478431308025 0.218478124968589 1 1 1 + 29 0.331150489969226 0.503984952400240 0.260304762113450 1 1 1 + 29 0.349398025453259 0.339155130288300 0.497540770588327 1 1 1 + 29 0.491673918478257 0.489008770291144 0.509665847169144 1 1 1 + 29 0.504711598969013 0.338945028786883 0.778939762030153 1 1 1 + 29 0.335480058596107 0.492704415260222 0.800742751239486 1 1 1 + 29 0.340898569025888 0.679658694430770 0.035810506691891 1 1 1 + 29 0.509006718179944 0.828585778965786 0.020838173536337 1 1 1 + 29 0.495929139732990 0.667435188433937 0.277945087087801 1 1 1 + 29 0.334209478230593 0.844854975525003 0.267618098810443 1 1 1 + 29 0.340712803292179 0.651641256155024 0.537139891873090 1 1 1 + 29 0.499142210424032 0.838077244312884 0.498793661166790 1 1 1 + 29 0.492468762689546 0.657686624927003 0.780321999697797 1 1 1 + 29 0.352752164574119 0.834805570263571 0.770177907456914 1 1 1 + 29 0.660186702749049 0.003167549792460 -0.024193061929389 1 1 1 + 29 0.838113124878968 0.155268037877058 0.003689342536990 1 1 1 + 29 0.815973599566010 0.010611082231937 0.228872786439545 1 1 1 + 29 0.649211000620381 0.163624510531054 0.237294941228608 1 1 1 + 29 0.679031658936055 0.010435949811074 0.486300560717539 1 1 1 + 29 0.823150858753500 0.177194391628354 0.503620428921525 1 1 1 + 29 0.819230890433271 -0.010378987780927 0.738235319391760 1 1 1 + 29 0.680413657246753 0.184474672313394 0.756172447855987 1 1 1 + 29 0.682442146303918 0.331874095985804 -0.004458702628299 1 1 1 + 29 0.851751079979706 0.499232837684204 0.026941934238508 1 1 1 + 29 0.813999597408954 0.320430600597183 0.254368704837452 1 1 1 + 29 0.658152599344916 0.509563857124765 0.234417395419617 1 1 1 + 29 0.661521318774882 0.349665916543238 0.517750599758676 1 1 1 + 29 0.837971416912102 0.493762441444708 0.472882631687968 1 1 1 + 29 0.834710583946754 0.342285471636900 0.758622474456868 1 1 1 + 29 0.667976301513361 0.515349012718576 0.735895644272476 1 1 1 + 29 0.677658076053806 0.664003257130619 -0.014967196315179 1 1 1 + 29 0.830425798588860 0.844775514526576 0.020818603941078 1 1 1 + 29 0.826988829720871 0.675760973165007 0.237905343415699 1 1 1 + 29 0.664424583359077 0.839827068499618 0.271548201351903 1 1 1 + 29 0.676902565278435 0.658437703137915 0.491090749837845 1 1 1 + 29 0.835847152255652 0.818198636967459 0.497010854858381 1 1 1 + 29 0.832916534713104 0.675222752252757 0.767884753396086 1 1 1 + 29 0.664221528177533 0.831925201024221 0.758620884784249 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.313347136125048 0.027213175798495 0.266808453401954 + 29 -0.836814392011168 1.131938809407251 -0.383199359663642 + 29 -0.303138131672033 -0.769067149201695 -0.471543675456827 + 29 0.696827008818921 0.213786238194173 0.343039862395881 + 29 -0.581424675464367 -0.366927030803875 -0.227939710021860 + 29 -0.215501751613352 -0.130598465536084 -0.362330051161670 + 29 0.075363369993604 -0.503485386606192 -0.885178592818008 + 29 0.751396933279346 0.187600962454932 -0.667400914062251 + 29 0.312367194987034 -1.153352487146344 0.435532500262089 + 29 -0.947468249741114 -0.463149970609096 0.772031168161732 + 29 0.213362610087852 0.007625454479848 0.817032802241556 + 29 0.086355806526633 0.409698439622840 -0.013552158727652 + 29 0.260709329438177 0.050068660417330 0.031633791181123 + 29 -0.616215288133084 -0.147791340272613 0.784338774824469 + 29 1.090395682271137 0.713664613846081 -0.502966266608745 + 29 -0.636884564493780 -0.552411322615805 0.039978433035079 + 29 -0.170985344847448 0.567275586007766 -0.569496921372099 + 29 -0.453162630897640 -0.458351444056496 -0.083209692371836 + 29 0.348648712184726 0.017319002171503 0.563946896156392 + 29 -0.602434010982725 0.004899139341400 0.442981268761896 + 29 -0.090660288786614 -0.529182064099327 0.249515794440640 + 29 0.546086355453001 -0.021274186322071 -0.680708769025896 + 29 -1.086740646427109 -0.549929856776938 -0.004480524137618 + 29 -0.324944388863749 0.991754728681413 -0.925146958473857 + 29 0.536791826443591 0.660833204365910 0.587816492856513 + 29 0.450157191886430 -0.402961523903146 -1.038875916322794 + 29 0.587459844663265 -0.334252855355398 -0.731516284840603 + 29 -0.628534251884263 -0.211898971017126 0.935091172311872 + 29 0.286318910014108 0.906055152021068 -0.235126092485841 + 29 0.475647180166324 0.193051515890704 -0.591534217045633 + 29 0.487668069290115 -0.948511890590949 -0.956348816570208 + 29 0.463111939005076 -0.665087311933095 0.080304226950941 + 29 -0.154381897124646 -0.556787583197042 0.455676667839091 + 29 0.214175451483177 -0.989871270707288 0.480719564300388 + 29 0.385326228191360 0.116729713149451 -1.142593231272671 + 29 0.056444062145490 0.431242436333222 0.296456284264956 + 29 0.440779371999007 0.795200034170695 -0.358600510181005 + 29 -0.877922048542459 -1.012962113287305 0.023978709913251 + 29 0.310943994267418 0.104191393465354 0.752762940132334 + 29 0.472653510913362 -0.551431249149539 0.431219999830577 + 29 0.721540819547817 0.684433021766249 0.720106089599500 + 29 0.069970722529327 -0.098493127640151 0.307408993619260 + 29 -0.215158831633760 -0.021377265911403 0.345476665090372 + 29 -0.329787374038778 0.381482955735780 0.787375745018340 + 29 0.645469783399972 -0.607896745232578 0.173598082777735 + 29 -0.224553690786823 0.751232691860612 -0.124802483787323 + 29 -0.663099080143130 -0.280129350914794 0.416180793323640 + 29 0.820848802893677 -0.156313548978220 0.154067200285060 + 29 -0.378005577254386 0.271402283637889 -0.568965298715362 + 29 0.162959293534480 -0.632339246643880 0.778898209480419 + 29 -0.842377034133787 0.262426607639901 -0.929701448869090 + 29 -1.148893440324302 -0.282005055476460 0.332684596317472 + 29 0.634675318186133 0.432431647749260 -0.386749596516212 + 29 -0.602127772663985 0.102312568644541 0.144595940467120 + 29 -0.817197374189040 -0.777234010137953 -0.370818686272617 + 29 0.545778786782000 1.060011977398488 0.587071748283873 + 29 0.581386109383046 -0.698859560094757 -0.265471948448904 + 29 0.769789397607059 0.207058076769787 0.267738618063098 + 29 -0.850103137624368 -0.446101942707296 0.013754592100423 + 29 -0.831859968523440 0.685783196595676 -0.743305197669404 + 29 -0.274229893319348 0.473903973783353 0.722739334018741 + 29 0.427318985999547 -0.258973987073957 -0.711736070507626 + 29 -0.119281064607115 0.337363291633633 0.351281342042702 + 29 -0.234182558900513 0.813722137271451 -0.800574278935825 + 29 0.785303151259784 -0.074593815977409 -0.999186252513296 + 29 0.207735834107214 0.285022513906864 0.920356241232142 + 29 -0.290036654099731 0.755464179303012 -0.405760788990503 + 29 -0.214164527480280 0.617822176895419 0.612774200576520 + 29 0.656501252981679 -0.452537545469366 -0.433268451483748 + 29 0.688020128404966 -0.647149425292931 -0.335098092696226 + 29 -0.481489845709164 0.279621043615776 0.754895099053334 + 29 0.089984372061232 0.790816402134350 0.734844202470908 + Velocity (bohr/fs) + 29 0.000900850579652 -0.000200636506110 -0.002345374209760 + 29 -0.001769279943585 -0.002593197680194 -0.001468785316021 + 29 0.000147685715075 -0.002355079936218 -0.001134967959719 + 29 -0.000520826166575 0.001859139870771 -0.000037613365906 + 29 -0.005108860170219 -0.000521706547124 -0.001415333053329 + 29 0.001105811487060 -0.002917337056552 0.002352248843044 + 29 0.001246283993215 -0.001249710212971 0.000789470965451 + 29 -0.001522020959694 -0.003040032813480 -0.000718216085653 + 29 -0.001759973245633 -0.002621681215581 0.003107921968399 + 29 -0.001723935316436 -0.003017965685670 0.001456891337924 + 29 -0.002200738472993 0.000744715968003 0.004847333607372 + 29 0.000930239240898 0.001678016149741 0.002953240502202 + 29 -0.000642546559084 -0.000821401459018 -0.001243221447186 + 29 0.000979441868840 0.001728659723525 0.004133700939661 + 29 0.003651169083337 -0.002494434263962 -0.000520808060209 + 29 0.000321614112799 -0.000011984892695 0.003257869064379 + 29 -0.001892491407578 0.001320909138679 0.001281510985889 + 29 0.000688057066648 0.000643316382759 -0.000136914244702 + 29 0.001487927231404 0.000907541461006 0.003495341531506 + 29 0.001942399239070 -0.002918725482457 0.001623131114669 + 29 0.000489734190976 -0.000995195461712 0.003704375395447 + 29 0.002072213403646 -0.001910597771615 0.003640785729963 + 29 0.000192769441283 -0.003365521810263 0.003121754512142 + 29 0.001353442864568 0.003008970375831 -0.001720727452453 + 29 -0.001302442662983 0.000905426018320 0.002378231627970 + 29 -0.000546413856680 0.000088530118262 -0.002562235747734 + 29 -0.000668804788253 0.003508694908967 0.000744238607272 + 29 0.000198871623920 -0.001848080969815 0.002567393787420 + 29 0.002952742456909 0.002161010433921 -0.001263584125622 + 29 0.000714784899958 0.001746861776692 0.000978719164987 + 29 0.002458273680060 0.001749915832808 -0.003426123488072 + 29 0.002201312152171 -0.000128066049328 -0.002390886788702 + 29 0.000133129634658 -0.002494552454975 0.001561412061849 + 29 -0.000492649267203 0.000931050302296 0.001661185626672 + 29 0.000002320378999 -0.001888861650394 -0.001657047649052 + 29 -0.000393397553801 -0.000076360016633 -0.000204496800667 + 29 0.003105708112498 -0.002414627199903 0.001941881328844 + 29 0.001153860321959 0.001770004043951 -0.000247172166869 + 29 -0.000995126326427 -0.000466454217061 0.004689876160267 + 29 -0.002497272809224 -0.000611165931054 0.008673546449997 + 29 -0.001628522864137 0.000831229261722 0.003835822368124 + 29 0.001458016706933 -0.001564411664422 0.000887692632624 + 29 0.001181020417827 -0.000410377446827 0.004472447311992 + 29 0.000002694346411 0.001819314241646 -0.000801867171489 + 29 -0.000908401444051 -0.001611074977309 0.006416305697785 + 29 0.002047054261776 -0.002129981877688 0.001630174492723 + 29 0.001490087476639 -0.000172827793396 0.003671410421713 + 29 0.002208076435170 0.000305506609625 0.003630528652080 + 29 0.001033267012662 -0.000119100358251 -0.001438170087571 + 29 0.001538713229382 -0.001854251873014 -0.002837960876189 + 29 -0.002962692203490 0.001572692630223 0.000025180400038 + 29 -0.000499366808471 -0.000698837784904 -0.002724030223375 + 29 0.001372212408043 0.001091733832489 -0.001178246182336 + 29 -0.001669357262989 0.003585406770435 0.000300668282480 + 29 0.000237750780647 0.000972758276993 -0.000715170169159 + 29 0.003471633023682 0.001215863369397 -0.002471598889419 + 29 0.001950426651626 0.003296932713927 -0.001204879601542 + 29 0.001718085043085 0.000103352965862 0.004172784818114 + 29 -0.001563556613258 -0.001366114875055 0.002996392805712 + 29 0.000943825516421 0.000378341288030 0.000101969440151 + 29 0.001673937388359 0.002538696860978 -0.000648955297666 + 29 -0.000805797677602 -0.001393370036682 -0.003502675393768 + 29 -0.001473417512161 -0.000363269349827 0.000439095906133 + 29 0.002061732543851 0.001596328617160 0.001419432262374 + 29 -0.000473234960920 -0.000444055230057 0.001044027038179 + 29 -0.002141520311774 0.002809136590479 0.000396452748809 + 29 -0.000910713736541 -0.001121937627863 -0.001417143687816 + 29 0.002235580702474 -0.001531818834790 0.001964341083712 + 29 -0.000804148959345 0.000229137433699 -0.000355515387238 + 29 -0.003295889973143 -0.000762898602197 0.000275616213944 + 29 0.001803560410642 0.000737334292508 0.000563073331696 + 29 -0.001560467820575 -0.004619011418134 -0.002107158402544 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459080E+06 + 29 0.1661650834E+03 -0.1678838286E+04 0.1899634934E+02 + 29 0.1662776099E+03 -0.1678801660E+04 0.1899942593E+02 + 29 0.1661904333E+03 -0.1678693271E+04 0.1899902372E+02 + 29 0.1662189793E+03 -0.1678386564E+04 0.1900173636E+02 + 29 0.1662449669E+03 -0.1678484612E+04 0.1900070230E+02 + 29 0.1663085599E+03 -0.1678112332E+04 0.1900498161E+02 + 29 0.1661887119E+03 -0.1678677348E+04 0.1900345971E+02 + 29 0.1662114173E+03 -0.1679135196E+04 0.1899158938E+02 + 29 0.1663287345E+03 -0.1678587789E+04 0.1900044434E+02 + 29 0.1662158993E+03 -0.1679296564E+04 0.1899290011E+02 + 29 0.1662328883E+03 -0.1678257006E+04 0.1900239885E+02 + 29 0.1663170772E+03 -0.1678511594E+04 0.1900290837E+02 + 29 0.1661884357E+03 -0.1678387526E+04 0.1899955796E+02 + 29 0.1663023703E+03 -0.1678171429E+04 0.1900395453E+02 + 29 0.1662860955E+03 -0.1678829391E+04 0.1899676165E+02 + 29 0.1662804575E+03 -0.1678338485E+04 0.1900258812E+02 + 29 0.1663049075E+03 -0.1678460891E+04 0.1900131934E+02 + 29 0.1661378600E+03 -0.1678756084E+04 0.1900229623E+02 + 29 0.1662088091E+03 -0.1678773279E+04 0.1899655057E+02 + 29 0.1662433732E+03 -0.1678595397E+04 0.1899560611E+02 + 29 0.1662266358E+03 -0.1678432283E+04 0.1899891667E+02 + 29 0.1662868419E+03 -0.1678927227E+04 0.1899591893E+02 + 29 0.1662428432E+03 -0.1678901911E+04 0.1899924500E+02 + 29 0.1662168889E+03 -0.1678582123E+04 0.1899966431E+02 + 29 0.1661901343E+03 -0.1679268370E+04 0.1899079135E+02 + 29 0.1663319725E+03 -0.1678024591E+04 0.1900612428E+02 + 29 0.1662790678E+03 -0.1678172317E+04 0.1899955441E+02 + 29 0.1663366065E+03 -0.1678606093E+04 0.1899969007E+02 + 29 0.1663341440E+03 -0.1677914658E+04 0.1900786672E+02 + 29 0.1661577928E+03 -0.1678742486E+04 0.1899438799E+02 + 29 0.1663291349E+03 -0.1678183021E+04 0.1900289349E+02 + 29 0.1661705200E+03 -0.1678536208E+04 0.1900073782E+02 + 29 0.1661629060E+03 -0.1678626959E+04 0.1900070512E+02 + 29 0.1663764112E+03 -0.1678091423E+04 0.1900951647E+02 + 29 0.1662760916E+03 -0.1678536776E+04 0.1899608996E+02 + 29 0.1661878117E+03 -0.1678653028E+04 0.1899571852E+02 + 29 0.1663585937E+03 -0.1678573308E+04 0.1899837691E+02 + 29 0.1663615907E+03 -0.1678442565E+04 0.1900252435E+02 + 29 0.1662140454E+03 -0.1678525573E+04 0.1899504288E+02 + 29 0.1662141487E+03 -0.1678527894E+04 0.1900004798E+02 + 29 0.1662285095E+03 -0.1678496034E+04 0.1900391183E+02 + 29 0.1662168968E+03 -0.1678516901E+04 0.1899787123E+02 + 29 0.1662065899E+03 -0.1678486819E+04 0.1899759959E+02 + 29 0.1663000369E+03 -0.1678222823E+04 0.1900301750E+02 + 29 0.1662090778E+03 -0.1678734580E+04 0.1899708900E+02 + 29 0.1662720386E+03 -0.1678455117E+04 0.1900061113E+02 + 29 0.1662345914E+03 -0.1678363506E+04 0.1900162806E+02 + 29 0.1661582958E+03 -0.1679035761E+04 0.1899387322E+02 + 29 0.1662963732E+03 -0.1677901735E+04 0.1900345758E+02 + 29 0.1662904626E+03 -0.1678433955E+04 0.1899931116E+02 + 29 0.1664057070E+03 -0.1678276843E+04 0.1900083557E+02 + 29 0.1663702129E+03 -0.1677947448E+04 0.1900521319E+02 + 29 0.1663255026E+03 -0.1678226036E+04 0.1900015699E+02 + 29 0.1662081833E+03 -0.1678429422E+04 0.1900021955E+02 + 29 0.1662010796E+03 -0.1678443074E+04 0.1899969841E+02 + 29 0.1663102218E+03 -0.1678032843E+04 0.1900423575E+02 + 29 0.1662993839E+03 -0.1678175633E+04 0.1900099663E+02 + 29 0.1661593666E+03 -0.1678552897E+04 0.1899795155E+02 + 29 0.1662355399E+03 -0.1678778773E+04 0.1899810711E+02 + 29 0.1662002829E+03 -0.1678436752E+04 0.1900216798E+02 + 29 0.1662367139E+03 -0.1678385592E+04 0.1899957766E+02 + 29 0.1662034592E+03 -0.1678705037E+04 0.1899575661E+02 + 29 0.1662620964E+03 -0.1678188550E+04 0.1900594903E+02 + 29 0.1662584652E+03 -0.1678693311E+04 0.1899712880E+02 + 29 0.1662969636E+03 -0.1678323247E+04 0.1900149386E+02 + 29 0.1662559959E+03 -0.1678468393E+04 0.1899732390E+02 + 29 0.1662800298E+03 -0.1677857984E+04 0.1900667635E+02 + 29 0.1662288609E+03 -0.1678328101E+04 0.1899890125E+02 + 29 0.1662253823E+03 -0.1678564115E+04 0.1899875826E+02 + 29 0.1662815897E+03 -0.1677966314E+04 0.1900561513E+02 + 29 0.1662984019E+03 -0.1678579839E+04 0.1899857713E+02 + 29 0.1662152305E+03 -0.1678488750E+04 0.1899788693E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5900000000E+02, Etot,Ep,Ek (eV) = -0.3576748257E+06 -0.3576756071E+06 0.7814033385E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5900000000E+02 0.83961E+02 0.50000E+03 0.51960E+03 0.10000E+03 0.30657E+05 + TOTAL MOMENTUM + 0.92087E+00 -0.86587E+00 0.38665E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2853610317E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717378E+03 -0.301078E+01 0.541415E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.301077E+01 0.718455E+03 -0.267324E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.541453E+00 -0.267303E+00 0.718030E+03 + Pressure Internal(Hartree/bohr^3) + -0.4570336207E-02 0.1918133047E-04 -0.3449419806E-05 + 0.1918133047E-04 -0.4577198895E-02 0.1703026272E-05 + -0.3449419806E-05 0.1703026272E-05 -0.4574494017E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997495420384908 0.997850236772442 0.000818319104881 1 1 1 + 29 0.153268494385657 0.174781729517514 0.981583353836034 1 1 1 + 29 0.156659345317737 0.983590409269131 0.241937108792934 1 1 1 + 29 0.009805785409006 0.167345735184850 0.263616612243689 1 1 1 + 29 0.974060418579297 0.998800057277926 0.476462804350024 1 1 1 + 29 0.162779319199114 0.152241525541947 0.501620422246118 1 1 1 + 29 0.177550723781269 0.989460673487945 0.734023261745051 1 1 1 + 29 0.004679799338350 0.160928310394418 0.728521602201651 1 1 1 + 29 0.993745455528065 0.312527333594450 0.019845510523975 1 1 1 + 29 0.146407375639526 0.480050608362874 0.026253132624003 1 1 1 + 29 0.170700472350898 0.336156266909662 0.292331749785896 1 1 1 + 29 0.008076530541176 0.514562049113632 0.267045295630135 1 1 1 + 29 0.001185366120867 0.333352460511364 0.506920185688009 1 1 1 + 29 0.161418501829585 0.499747364699050 0.534791685172854 1 1 1 + 29 0.192669274318787 0.332001877084343 0.735754976374176 1 1 1 + 29 0.988746353976665 0.487101416011217 0.764945138322294 1 1 1 + 29 0.992136245547446 0.682364286960802 0.993660222972848 1 1 1 + 29 0.160897998926005 0.826030953802965 0.993829103228021 1 1 1 + 29 0.177026012486339 0.668091073231072 0.282718610514081 1 1 1 + 29 0.996674319715762 0.823031862711926 0.268617384799485 1 1 1 + 29 0.997130447564381 0.657608147314373 0.525628033329144 1 1 1 + 29 0.185365820726335 0.829468051679158 0.505581620460883 1 1 1 + 29 0.151107819527916 0.650056935475095 0.774337038779356 1 1 1 + 29 0.999341164351180 0.853325113616738 0.722368140256429 1 1 1 + 29 0.336952822208264 0.015929351259372 0.021109540531198 1 1 1 + 29 0.508851538110308 0.157397681764162 0.964221766000246 1 1 1 + 29 0.508700435867495 0.999277900564922 0.236081536661618 1 1 1 + 29 0.322053595669730 0.164451993788360 0.278040392438835 1 1 1 + 29 0.346754914414633 0.011408556921286 0.494029570851705 1 1 1 + 29 0.514348510931978 0.178011737538909 0.492639533305627 1 1 1 + 29 0.517561437776832 0.993808136697257 0.714369012570743 1 1 1 + 29 0.345069130067826 0.154091972322809 0.744981663166226 1 1 1 + 29 0.325684365779769 0.312311359254376 0.023972496638804 1 1 1 + 29 0.501508078553518 0.492525058899788 0.020305982579608 1 1 1 + 29 0.507156281388714 0.327387393750535 0.218371378087644 1 1 1 + 29 0.331131304821527 0.503978291465188 0.260287002851997 1 1 1 + 29 0.349543289957760 0.339034238191453 0.497683661009092 1 1 1 + 29 0.491735167880503 0.489100393594093 0.509647886481277 1 1 1 + 29 0.504661893650580 0.338922020408620 0.779267890636437 1 1 1 + 29 0.335357472917822 0.492679076285348 0.801359671473939 1 1 1 + 29 0.340815740092306 0.679693615336588 0.036077786553387 1 1 1 + 29 0.509075871657741 0.828511742831441 0.020898552417979 1 1 1 + 29 0.495987054957246 0.667415736065123 0.278261906662080 1 1 1 + 29 0.334211911528365 0.844939209555283 0.267552393361992 1 1 1 + 29 0.340664902689592 0.651568550924792 0.537597786260175 1 1 1 + 29 0.499241557571005 0.837970255603738 0.498911767762156 1 1 1 + 29 0.492544570831389 0.657680327359187 0.780580685618606 1 1 1 + 29 0.352851897551974 0.834821255186126 0.770436411821030 1 1 1 + 29 0.660238698500591 0.003159964342998 0.975709860389465 1 1 1 + 29 0.838185483023831 0.155183888064215 0.003477844351503 1 1 1 + 29 0.815837972665882 0.010684368317338 0.228884335891421 1 1 1 + 29 0.649195176903802 0.163593101104365 0.237096283229615 1 1 1 + 29 0.679092767718028 0.010485074788908 0.486220195983540 1 1 1 + 29 0.823075329344473 0.177364934284743 0.503640455451475 1 1 1 + 29 0.819247957337496 0.989672907625387 0.738187966036321 1 1 1 + 29 0.680575666472654 0.184525340739998 0.755989209461244 1 1 1 + 29 0.682531245991103 0.332036458330979 0.995457753153672 1 1 1 + 29 0.851827765236695 0.499236327406384 0.027238098526435 1 1 1 + 29 0.813930854475610 0.320368465287037 0.254583245561069 1 1 1 + 29 0.658203494506548 0.509577136315787 0.234432492790101 1 1 1 + 29 0.661603191068423 0.349783866168743 0.517696527639880 1 1 1 + 29 0.837929941667078 0.493697696609437 0.472639133332322 1 1 1 + 29 0.834641039434380 0.342265762464398 0.758650252498029 1 1 1 + 29 0.668076417059170 0.515419575248560 0.736005735240584 1 1 1 + 29 0.677629984084681 0.663982568021069 0.985118079594542 1 1 1 + 29 0.830322056778783 0.844907701687752 0.020837361528147 1 1 1 + 29 0.826947356125316 0.675702104309551 0.237808061484450 1 1 1 + 29 0.664532862906116 0.839749583453113 0.271682518804124 1 1 1 + 29 0.676859567225962 0.658451810328441 0.491069819562231 1 1 1 + 29 0.835684915464702 0.818166719345337 0.497034114719949 1 1 1 + 29 0.833006046837266 0.675256017132220 0.767917183378103 1 1 1 + 29 0.664146363313640 0.831699046732405 0.758462208759629 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002504579615093 -0.002149763227558 0.000818319104881 1 1 1 + 29 0.153268494385657 0.174781729517514 -0.018416646163965 1 1 1 + 29 0.156659345317738 -0.016409590730869 0.241937108792934 1 1 1 + 29 0.009805785409006 0.167345735184849 0.263616612243690 1 1 1 + 29 -0.025939581420703 -0.001199942722075 0.476462804350023 1 1 1 + 29 0.162779319199113 0.152241525541947 0.501620422246118 1 1 1 + 29 0.177550723781268 -0.010539326512056 0.734023261745052 1 1 1 + 29 0.004679799338350 0.160928310394419 0.728521602201651 1 1 1 + 29 -0.006254544471935 0.312527333594451 0.019845510523975 1 1 1 + 29 0.146407375639526 0.480050608362875 0.026253132624003 1 1 1 + 29 0.170700472350898 0.336156266909662 0.292331749785896 1 1 1 + 29 0.008076530541176 0.514562049113632 0.267045295630135 1 1 1 + 29 0.001185366120866 0.333352460511364 0.506920185688008 1 1 1 + 29 0.161418501829585 0.499747364699050 0.534791685172854 1 1 1 + 29 0.192669274318787 0.332001877084343 0.735754976374176 1 1 1 + 29 -0.011253646023334 0.487101416011216 0.764945138322295 1 1 1 + 29 -0.007863754452554 0.682364286960801 -0.006339777027151 1 1 1 + 29 0.160897998926005 0.826030953802965 -0.006170896771979 1 1 1 + 29 0.177026012486339 0.668091073231073 0.282718610514081 1 1 1 + 29 -0.003325680284238 0.823031862711926 0.268617384799484 1 1 1 + 29 -0.002869552435620 0.657608147314372 0.525628033329144 1 1 1 + 29 0.185365820726335 0.829468051679157 0.505581620460883 1 1 1 + 29 0.151107819527916 0.650056935475095 0.774337038779355 1 1 1 + 29 -0.000658835648819 0.853325113616737 0.722368140256429 1 1 1 + 29 0.336952822208263 0.015929351259373 0.021109540531198 1 1 1 + 29 0.508851538110309 0.157397681764163 -0.035778233999754 1 1 1 + 29 0.508700435867494 -0.000722099435078 0.236081536661618 1 1 1 + 29 0.322053595669730 0.164451993788360 0.278040392438834 1 1 1 + 29 0.346754914414632 0.011408556921286 0.494029570851705 1 1 1 + 29 0.514348510931979 0.178011737538910 0.492639533305627 1 1 1 + 29 0.517561437776832 -0.006191863302744 0.714369012570744 1 1 1 + 29 0.345069130067826 0.154091972322808 0.744981663166227 1 1 1 + 29 0.325684365779770 0.312311359254376 0.023972496638805 1 1 1 + 29 0.501508078553518 0.492525058899788 0.020305982579608 1 1 1 + 29 0.507156281388714 0.327387393750535 0.218371378087644 1 1 1 + 29 0.331131304821527 0.503978291465188 0.260287002851996 1 1 1 + 29 0.349543289957760 0.339034238191452 0.497683661009092 1 1 1 + 29 0.491735167880503 0.489100393594093 0.509647886481278 1 1 1 + 29 0.504661893650580 0.338922020408620 0.779267890636437 1 1 1 + 29 0.335357472917822 0.492679076285347 0.801359671473939 1 1 1 + 29 0.340815740092305 0.679693615336588 0.036077786553388 1 1 1 + 29 0.509075871657741 0.828511742831441 0.020898552417979 1 1 1 + 29 0.495987054957247 0.667415736065123 0.278261906662080 1 1 1 + 29 0.334211911528366 0.844939209555284 0.267552393361991 1 1 1 + 29 0.340664902689592 0.651568550924792 0.537597786260175 1 1 1 + 29 0.499241557571005 0.837970255603739 0.498911767762157 1 1 1 + 29 0.492544570831388 0.657680327359187 0.780580685618605 1 1 1 + 29 0.352851897551974 0.834821255186126 0.770436411821030 1 1 1 + 29 0.660238698500591 0.003159964342997 -0.024290139610535 1 1 1 + 29 0.838185483023831 0.155183888064215 0.003477844351503 1 1 1 + 29 0.815837972665882 0.010684368317338 0.228884335891421 1 1 1 + 29 0.649195176903803 0.163593101104365 0.237096283229615 1 1 1 + 29 0.679092767718027 0.010485074788908 0.486220195983540 1 1 1 + 29 0.823075329344473 0.177364934284743 0.503640455451476 1 1 1 + 29 0.819247957337498 -0.010327092374612 0.738187966036321 1 1 1 + 29 0.680575666472654 0.184525340739998 0.755989209461244 1 1 1 + 29 0.682531245991104 0.332036458330980 -0.004542246846329 1 1 1 + 29 0.851827765236695 0.499236327406384 0.027238098526434 1 1 1 + 29 0.813930854475610 0.320368465287038 0.254583245561068 1 1 1 + 29 0.658203494506547 0.509577136315787 0.234432492790100 1 1 1 + 29 0.661603191068423 0.349783866168743 0.517696527639880 1 1 1 + 29 0.837929941667077 0.493697696609436 0.472639133332321 1 1 1 + 29 0.834641039434380 0.342265762464398 0.758650252498028 1 1 1 + 29 0.668076417059171 0.515419575248560 0.736005735240585 1 1 1 + 29 0.677629984084681 0.663982568021069 -0.014881920405457 1 1 1 + 29 0.830322056778783 0.844907701687751 0.020837361528147 1 1 1 + 29 0.826947356125316 0.675702104309551 0.237808061484451 1 1 1 + 29 0.664532862906114 0.839749583453114 0.271682518804124 1 1 1 + 29 0.676859567225962 0.658451810328440 0.491069819562231 1 1 1 + 29 0.835684915464702 0.818166719345338 0.497034114719949 1 1 1 + 29 0.833006046837266 0.675256017132220 0.767917183378103 1 1 1 + 29 0.664146363313641 0.831699046732405 0.758462208759628 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.309251031388366 0.030716728640807 0.256024956834081 + 29 -0.840763161793220 1.124570876180909 -0.383817930079097 + 29 -0.292561888460766 -0.775715267562272 -0.481446520559321 + 29 0.689114488271715 0.229313327495532 0.333227265010061 + 29 -0.587458306931883 -0.371585936608628 -0.218407940787750 + 29 -0.205280034269080 -0.134531962389759 -0.351360400590904 + 29 0.069047301077856 -0.508286439936316 -0.885004874351579 + 29 0.751792366816850 0.183390044744026 -0.663526208645016 + 29 0.309157581521678 -1.163380138327136 0.446017831097685 + 29 -0.946284214427146 -0.460552418241641 0.766768552835984 + 29 0.192948558440868 0.011277730801035 0.820185234116535 + 29 0.080648730998774 0.408102899447167 -0.011898013520309 + 29 0.260880480919264 0.043757764465755 0.014989175724609 + 29 -0.610959030868265 -0.133880412126439 0.789643339398445 + 29 1.098959827566521 0.709519259260717 -0.500993675294837 + 29 -0.627281160595084 -0.541861634589085 0.046188250649630 + 29 -0.179734491415037 0.563877402668796 -0.566172762535177 + 29 -0.448849668107899 -0.451639400370960 -0.080299255199544 + 29 0.349084435636372 0.021746750584115 0.563931398005736 + 29 -0.591317494386707 0.001559960858313 0.438971124810966 + 29 -0.085754186893159 -0.534375678088096 0.252649409750151 + 29 0.541240786509042 -0.028527661063486 -0.675044814105358 + 29 -1.085041407701498 -0.560871178164968 -0.012605280009220 + 29 -0.318968014637434 0.997638623390131 -0.922398287236180 + 29 0.532207269621521 0.655724243884257 0.597200575386018 + 29 0.440509412532792 -0.391581591575896 -1.041581053609262 + 29 0.578993405631310 -0.313868117460714 -0.725031808472372 + 29 -0.622096046171218 -0.227230849297980 0.944443556010729 + 29 0.289864419910886 0.925718503856906 -0.244672519511677 + 29 0.462168279947442 0.192313281362610 -0.583164093240952 + 29 0.486213335950056 -0.941128930013279 -0.964997230428892 + 29 0.467846244994328 -0.660297626444098 0.071072618707070 + 29 -0.143331545534850 -0.549312634001657 0.449530968279314 + 29 0.207857150418861 -0.988106562366589 0.472617723248505 + 29 0.381794360280909 0.112319385123236 -1.139707985615994 + 29 0.055606330461621 0.435445085163493 0.285828387303723 + 29 0.440578535758066 0.780014600295636 -0.349533682356475 + 29 -0.872558312760936 -0.999456403283700 0.015280320076881 + 29 0.304023597437726 0.092159812793268 0.767810722744241 + 29 0.467737169767287 -0.557147902765877 0.441289723709556 + 29 0.711815022266831 0.685243840665115 0.724926966769756 + 29 0.068012908361286 -0.106223453916096 0.294551360715705 + 29 -0.200797017613646 -0.024406331113235 0.357835304061499 + 29 -0.335487638567701 0.383795660877561 0.776476007675143 + 29 0.639540841150195 -0.606186702740236 0.178654614605505 + 29 -0.212788824084627 0.743614482753796 -0.119408842416503 + 29 -0.651647061963776 -0.274605822884282 0.420671656386604 + 29 0.819037204081730 -0.158651704907088 0.159196059857643 + 29 -0.364781952320460 0.272160157109148 -0.563266538080908 + 29 0.169058499210822 -0.635996696855516 0.772732715200457 + 29 -0.852100928871981 0.261503962245878 -0.921396507444471 + 29 -1.146863524116270 -0.289340004284700 0.331545603682120 + 29 0.636156139782387 0.432223529690343 -0.388094959779951 + 29 -0.610168893737458 0.116204990689840 0.147487274467134 + 29 -0.808913692825676 -0.767410321469682 -0.371579489659597 + 29 0.565217902860082 1.060660313125133 0.570776484310633 + 29 0.582850623949012 -0.688655372160407 -0.271552481633601 + 29 0.768088033662046 0.213134397930035 0.275057810020768 + 29 -0.851056339292432 -0.444296869038199 0.034998457469387 + 29 -0.825567826413346 0.690378351604576 -0.743215229676906 + 29 -0.255492216942333 0.474438590362768 0.713199968416353 + 29 0.421761288037952 -0.269332194015914 -0.721721880974713 + 29 -0.138125174372148 0.323646691392278 0.351156550321437 + 29 -0.232180370488611 0.817816379611359 -0.794960278753674 + 29 0.774972084092413 -0.075332915460863 -0.996425917373654 + 29 0.199215453198084 0.295222171651127 0.918194623041773 + 29 -0.293954329314950 0.743974897944142 -0.413815648033402 + 29 -0.197198299754565 0.606019403006937 0.620413273949044 + 29 0.650896259397857 -0.444451265404909 -0.441072960411149 + 29 0.669290902999540 -0.643825717976078 -0.336416818289970 + 29 -0.473647971494723 0.279516551287309 0.749458329111962 + 29 0.084955651387359 0.770852056616604 0.725462701253459 + Velocity (bohr/fs) + 29 0.000954181827179 -0.000201152348233 -0.002329682328826 + 29 -0.001465844745999 -0.002812058953472 -0.001304934035273 + 29 0.000225899209424 -0.002048036138071 -0.000957650179591 + 29 -0.000696050141647 0.001726016549518 -0.000131355022279 + 29 -0.004749900823611 -0.000397915432622 -0.001298645236379 + 29 0.001122939013761 -0.002768981769288 0.002363155242514 + 29 0.001178523291018 -0.001059752463248 0.001008545171091 + 29 -0.001675637134281 -0.002976530854178 -0.000503572804160 + 29 -0.001780452646596 -0.002195850639570 0.002865561614003 + 29 -0.001391803053429 -0.002773097137139 0.001184877255732 + 29 -0.002174153297221 0.000713709536841 0.004432418387940 + 29 0.000871328439236 0.001499053907052 0.002844413001529 + 29 -0.000691494388320 -0.000803340963071 -0.001202462117245 + 29 0.001114865719380 0.001702502358689 0.003754848122060 + 29 0.003204079319617 -0.002599778041278 -0.000359693904603 + 29 0.000487282784418 0.000142471980095 0.003121738273918 + 29 -0.001771099535016 0.001111440434278 0.001392559426879 + 29 0.000788810758232 0.000746895886295 -0.000108691717161 + 29 0.001333097940898 0.000867499857833 0.003203568269127 + 29 0.002036466340462 -0.002808539049861 0.001437229768601 + 29 0.000495920838233 -0.000807637301510 0.003492704372589 + 29 0.001840315564145 -0.001830865911206 0.003693006243111 + 29 0.000491074207921 -0.003081093215512 0.003005335717490 + 29 0.001392546716371 0.002614465963499 -0.001395220186710 + 29 -0.001403311606849 0.000685679257790 0.002120937587347 + 29 -0.000650962196006 0.000196979105614 -0.002171919707434 + 29 -0.000807506938481 0.003466355691688 0.000920895537323 + 29 0.000367307356797 -0.001715937259030 0.002205157875484 + 29 0.002759264019081 0.001820964266327 -0.001147964662256 + 29 0.000555596138279 0.001626137303345 0.001106785399649 + 29 0.002227646826698 0.001949244259741 -0.003025317502248 + 29 0.001986506753468 0.000063334382148 -0.002321186238294 + 29 0.000169960529742 -0.002243937127196 0.001374587139955 + 29 -0.000533291618016 0.001173979169714 0.001463789576978 + 29 -0.000105727386775 -0.001849200757820 -0.001272779566185 + 29 -0.000394192889719 -0.000195425358009 -0.000278659907900 + 29 0.002863459104513 -0.002544404470713 0.001967625595413 + 29 0.001356291892142 0.001985846768981 -0.000243289107626 + 29 -0.001043795279911 -0.000476332732678 0.004297369996058 + 29 -0.002534563442864 -0.000431889072748 0.008220614054840 + 29 -0.001768257360842 0.000606830979463 0.003486455134152 + 29 0.001383101321646 -0.001476055016777 0.000769188496122 + 29 0.001194606096919 -0.000388313972045 0.004203233112262 + 29 0.000096218168300 0.001642365468247 -0.000991431788334 + 29 -0.001054668802814 -0.001378890610251 0.006122508164472 + 29 0.002030685913010 -0.002259283221618 0.001602493840046 + 29 0.001618398899679 -0.000088179713673 0.003413892489549 + 29 0.001893243784830 0.000338204225260 0.003448253259854 + 29 0.001098472744474 -0.000191064401129 -0.001224086249957 + 29 0.001433419216162 -0.001605176329083 -0.002948305783630 + 29 -0.002611453705875 0.001439096732358 0.000284733162830 + 29 -0.000157269857243 -0.000591830622933 -0.002713824802167 + 29 0.001141133529400 0.000928493355379 -0.001024352134777 + 29 -0.001435205957130 0.003418182731563 0.000248118098742 + 29 0.000457549320235 0.001153115141377 -0.000583468470737 + 29 0.003183137982844 0.000871134662255 -0.002540470277751 + 29 0.001712340637141 0.003366711184726 -0.001083441027676 + 29 0.001436258942229 0.000040283950260 0.003937566560168 + 29 -0.001264633099582 -0.001188807645035 0.002875479931482 + 29 0.001141156042296 0.000170268668479 0.000307291167259 + 29 0.001684771875868 0.002308603026703 -0.000826338652135 + 29 -0.000894620507654 -0.001265983900014 -0.003167617735758 + 29 -0.001381109183137 -0.000442468374066 0.000323526166251 + 29 0.002048889635619 0.001305955693227 0.001589949327229 + 29 -0.000674804969826 -0.000406053466369 0.001285137411458 + 29 -0.002117279242834 0.002620552654358 0.000122617158361 + 29 -0.000793862237446 -0.001290254392269 -0.001247861217758 + 29 0.002208380263796 -0.001645748534244 0.001716021775884 + 29 -0.000957535061839 0.000346652010257 -0.000218934415470 + 29 -0.003361457437833 -0.000552177145789 0.000359629972988 + 29 0.001869331232026 0.000630579835372 0.000329928384801 + 29 -0.001525691630812 -0.004662976817378 -0.002232467508568 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459078E+06 + 29 0.1661658236E+03 -0.1678837798E+04 0.1899635128E+02 + 29 0.1662772149E+03 -0.1678806336E+04 0.1899940701E+02 + 29 0.1661908053E+03 -0.1678693838E+04 0.1899898929E+02 + 29 0.1662189050E+03 -0.1678387064E+04 0.1900173908E+02 + 29 0.1662449729E+03 -0.1678486737E+04 0.1900070667E+02 + 29 0.1663076850E+03 -0.1678111153E+04 0.1900496527E+02 + 29 0.1661895715E+03 -0.1678671190E+04 0.1900349959E+02 + 29 0.1662116535E+03 -0.1679137878E+04 0.1899155601E+02 + 29 0.1663300919E+03 -0.1678579840E+04 0.1900040753E+02 + 29 0.1662164161E+03 -0.1679292644E+04 0.1899287294E+02 + 29 0.1662324737E+03 -0.1678265799E+04 0.1900243023E+02 + 29 0.1663179385E+03 -0.1678501645E+04 0.1900285444E+02 + 29 0.1661884930E+03 -0.1678393727E+04 0.1899957198E+02 + 29 0.1663031876E+03 -0.1678165865E+04 0.1900395178E+02 + 29 0.1662868687E+03 -0.1678831605E+04 0.1899670865E+02 + 29 0.1662793061E+03 -0.1678346592E+04 0.1900259553E+02 + 29 0.1663050132E+03 -0.1678460189E+04 0.1900130422E+02 + 29 0.1661382428E+03 -0.1678756836E+04 0.1900233487E+02 + 29 0.1662098496E+03 -0.1678764330E+04 0.1899650853E+02 + 29 0.1662423559E+03 -0.1678602880E+04 0.1899554573E+02 + 29 0.1662268010E+03 -0.1678436041E+04 0.1899893600E+02 + 29 0.1662870850E+03 -0.1678929600E+04 0.1899588929E+02 + 29 0.1662442315E+03 -0.1678889335E+04 0.1899925175E+02 + 29 0.1662178451E+03 -0.1678582260E+04 0.1899960520E+02 + 29 0.1661905499E+03 -0.1679265334E+04 0.1899077556E+02 + 29 0.1663323156E+03 -0.1678022891E+04 0.1900613402E+02 + 29 0.1662774719E+03 -0.1678179428E+04 0.1899951930E+02 + 29 0.1663389412E+03 -0.1678605395E+04 0.1899974448E+02 + 29 0.1663368897E+03 -0.1677910543E+04 0.1900790358E+02 + 29 0.1661580219E+03 -0.1678736729E+04 0.1899436422E+02 + 29 0.1663290552E+03 -0.1678185912E+04 0.1900291973E+02 + 29 0.1661717458E+03 -0.1678530890E+04 0.1900079257E+02 + 29 0.1661627980E+03 -0.1678621773E+04 0.1900065171E+02 + 29 0.1663775960E+03 -0.1678085421E+04 0.1900955657E+02 + 29 0.1662762655E+03 -0.1678538118E+04 0.1899603023E+02 + 29 0.1661871185E+03 -0.1678660408E+04 0.1899568431E+02 + 29 0.1663576378E+03 -0.1678573092E+04 0.1899837754E+02 + 29 0.1663597638E+03 -0.1678455636E+04 0.1900254395E+02 + 29 0.1662144330E+03 -0.1678533674E+04 0.1899498476E+02 + 29 0.1662149125E+03 -0.1678526888E+04 0.1900002795E+02 + 29 0.1662286561E+03 -0.1678493972E+04 0.1900392655E+02 + 29 0.1662162359E+03 -0.1678525813E+04 0.1899786441E+02 + 29 0.1662068998E+03 -0.1678485117E+04 0.1899757896E+02 + 29 0.1662998171E+03 -0.1678230725E+04 0.1900307072E+02 + 29 0.1662095106E+03 -0.1678756138E+04 0.1899720508E+02 + 29 0.1662714833E+03 -0.1678455584E+04 0.1900058966E+02 + 29 0.1662352784E+03 -0.1678363398E+04 0.1900167439E+02 + 29 0.1661584354E+03 -0.1679035747E+04 0.1899380326E+02 + 29 0.1662947792E+03 -0.1677906583E+04 0.1900349938E+02 + 29 0.1662909055E+03 -0.1678435467E+04 0.1899933747E+02 + 29 0.1664077688E+03 -0.1678282740E+04 0.1900094057E+02 + 29 0.1663710336E+03 -0.1677947446E+04 0.1900525147E+02 + 29 0.1663269197E+03 -0.1678225412E+04 0.1900016344E+02 + 29 0.1662114983E+03 -0.1678415725E+04 0.1900024657E+02 + 29 0.1662007608E+03 -0.1678440911E+04 0.1899969879E+02 + 29 0.1663109972E+03 -0.1678032883E+04 0.1900427004E+02 + 29 0.1662981760E+03 -0.1678179372E+04 0.1900097094E+02 + 29 0.1661603324E+03 -0.1678551877E+04 0.1899795922E+02 + 29 0.1662373008E+03 -0.1678771951E+04 0.1899812145E+02 + 29 0.1662008710E+03 -0.1678428596E+04 0.1900215928E+02 + 29 0.1662368403E+03 -0.1678383335E+04 0.1899957656E+02 + 29 0.1662047966E+03 -0.1678701285E+04 0.1899570231E+02 + 29 0.1662629503E+03 -0.1678183178E+04 0.1900598329E+02 + 29 0.1662581283E+03 -0.1678695452E+04 0.1899708054E+02 + 29 0.1662976408E+03 -0.1678317931E+04 0.1900150630E+02 + 29 0.1662554671E+03 -0.1678476578E+04 0.1899730105E+02 + 29 0.1662808548E+03 -0.1677858351E+04 0.1900674889E+02 + 29 0.1662290453E+03 -0.1678322448E+04 0.1899888314E+02 + 29 0.1662264132E+03 -0.1678552444E+04 0.1899879946E+02 + 29 0.1662807462E+03 -0.1677963277E+04 0.1900561552E+02 + 29 0.1662983763E+03 -0.1678580246E+04 0.1899858535E+02 + 29 0.1662134406E+03 -0.1678490892E+04 0.1899786000E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6000000000E+02, Etot,Ep,Ek (eV) = -0.3576748693E+06 -0.3576755946E+06 0.7253063072E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6000000000E+02 0.77934E+02 0.50000E+03 0.51224E+03 0.10000E+03 0.30734E+05 + TOTAL MOMENTUM + 0.89495E+00 -0.84082E+00 0.37576E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1812203350E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717329E+03 -0.298931E+01 0.531093E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.298928E+01 0.718396E+03 -0.261137E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.531083E+00 -0.261159E+00 0.717962E+03 + Pressure Internal(Hartree/bohr^3) + -0.4570026187E-02 0.1904448687E-04 -0.3383504666E-05 + 0.1904448687E-04 -0.4576823264E-02 0.1663748167E-05 + -0.3383504666E-05 0.1663748167E-05 -0.4574062272E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997543396709285 0.997840363748805 0.000647845143211 1 1 1 + 29 0.153203986928008 0.174638849274152 0.981493392091132 1 1 1 + 29 0.156672236378723 0.983497493209912 0.241873182768970 1 1 1 + 29 0.009767548789031 0.167427007744054 0.263603658726336 1 1 1 + 29 0.973836456373681 0.998783547984117 0.476371561678701 1 1 1 + 29 0.162834671869603 0.152109512450815 0.501794306347651 1 1 1 + 29 0.177606828303032 0.989413341238060 0.734105176808587 1 1 1 + 29 0.004594089648648 0.160784110107070 0.728492288702017 1 1 1 + 29 0.993657806296150 0.312430029250149 0.020047221049484 1 1 1 + 29 0.146347160705085 0.479920675949562 0.026330433371658 1 1 1 + 29 0.170594731588023 0.336190457007071 0.292642387625162 1 1 1 + 29 0.008117803967505 0.514631174608280 0.267250282946386 1 1 1 + 29 0.001150340807412 0.333313582146898 0.506833423875428 1 1 1 + 29 0.161476301802641 0.499830046269940 0.535053842648758 1 1 1 + 29 0.192815439145599 0.331872089992586 0.735734321735021 1 1 1 + 29 0.988774134489516 0.487112043439544 0.765169490509338 1 1 1 + 29 0.992052461855503 0.682413712541396 0.993766453752392 1 1 1 + 29 0.160939010460484 0.826069972281440 0.993822116660025 1 1 1 + 29 0.177087582001244 0.668132574442839 0.282943429230937 1 1 1 + 29 0.996776233271218 0.822896999239945 0.268716296726255 1 1 1 + 29 0.997154858566417 0.657573102740357 0.525876939364015 1 1 1 + 29 0.185450401581711 0.829380341637397 0.505854677089880 1 1 1 + 29 0.151138980981464 0.649912915609746 0.774553623614479 1 1 1 + 29 0.999410256758091 0.853443676086167 0.722277321365785 1 1 1 + 29 0.336881722776242 0.015957691991937 0.021256036416467 1 1 1 + 29 0.508817203685347 0.157409876184501 0.964076256332220 1 1 1 + 29 0.508657617168901 0.999446531690572 0.236155462080465 1 1 1 + 29 0.322075579303820 0.164371190635669 0.278189314229204 1 1 1 + 29 0.346885375420371 0.011489521834355 0.493949455928769 1 1 1 + 29 0.514371958294274 0.178088472937566 0.492725359945371 1 1 1 + 29 0.517665000960924 0.993908306799702 0.714161236032802 1 1 1 + 29 0.345161243214395 0.154099627591177 0.744813739827299 1 1 1 + 29 0.325693528090539 0.312207454835219 0.024066786177273 1 1 1 + 29 0.501481019912782 0.492588332778552 0.020406454727303 1 1 1 + 29 0.507148536832705 0.327297819097900 0.218291655601097 1 1 1 + 29 0.331111988985097 0.503965865123926 0.260263936869118 1 1 1 + 29 0.349677700699596 0.338906617241265 0.497829038808516 1 1 1 + 29 0.491806388073664 0.489202728774234 0.509630203946058 1 1 1 + 29 0.504609651048202 0.338898505169996 0.779569350912888 1 1 1 + 29 0.335232506726370 0.492662232474158 0.801947117450198 1 1 1 + 29 0.340725862591144 0.679717963865908 0.036321291984902 1 1 1 + 29 0.509141806263524 0.828441612055991 0.020950863978708 1 1 1 + 29 0.496045817409267 0.667397261646153 0.278560884387417 1 1 1 + 29 0.334218875899264 0.845015386046033 0.267472848475355 1 1 1 + 29 0.340609793349846 0.651506579333384 0.538036873766281 1 1 1 + 29 0.499340548365040 0.837856579177295 0.499028435530475 1 1 1 + 29 0.492626832385818 0.657678012377550 0.780822154155115 1 1 1 + 29 0.352937078485082 0.834838602811464 0.770683095960405 1 1 1 + 29 0.660293991040655 0.003148888452627 0.975627602547910 1 1 1 + 29 0.838253127532315 0.155111259634777 0.003257399151622 1 1 1 + 29 0.815718537792180 0.010751639410661 0.228914501449895 1 1 1 + 29 0.649195640007758 0.163566706187002 0.236897350626286 1 1 1 + 29 0.679143113924336 0.010526636144774 0.486150487366477 1 1 1 + 29 0.823010681588416 0.177528246962962 0.503656779618979 1 1 1 + 29 0.819275579466420 0.989733637456398 0.738149837978025 1 1 1 + 29 0.680724555662613 0.184559756399587 0.755800254666837 1 1 1 + 29 0.682609391328911 0.332202924072940 0.995382567165378 1 1 1 + 29 0.851891359990283 0.499236772234446 0.027518809893522 1 1 1 + 29 0.813876080166087 0.320314489258121 0.254789978825741 1 1 1 + 29 0.658264056532041 0.509580487336709 0.234462415304534 1 1 1 + 29 0.661685871147452 0.349891398764782 0.517629536496906 1 1 1 + 29 0.837884038953583 0.493638792268600 0.472418557867698 1 1 1 + 29 0.834575690436174 0.342242255566059 0.758669872860481 1 1 1 + 29 0.668176417419557 0.515476565956417 0.736128580794454 1 1 1 + 29 0.677592167570648 0.663963597719017 0.985221083546173 1 1 1 + 29 0.830219003041171 0.845031464998504 0.020836568044659 1 1 1 + 29 0.826911292864673 0.675634953479786 0.237722524726449 1 1 1 + 29 0.664640276781522 0.839666327553118 0.271799608196932 1 1 1 + 29 0.676809042429140 0.658471560784498 0.491058674714187 1 1 1 + 29 0.835518837304169 0.818144705595075 0.497063542672811 1 1 1 + 29 0.833099113075049 0.675284341248568 0.767933089760736 1 1 1 + 29 0.664072513238919 0.831469766131505 0.758293815733703 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002456603290716 -0.002159636251196 0.000647845143211 1 1 1 + 29 0.153203986928007 0.174638849274152 -0.018506607908867 1 1 1 + 29 0.156672236378724 -0.016502506790089 0.241873182768970 1 1 1 + 29 0.009767548789031 0.167427007744053 0.263603658726336 1 1 1 + 29 -0.026163543626319 -0.001216452015884 0.476371561678700 1 1 1 + 29 0.162834671869603 0.152109512450815 0.501794306347652 1 1 1 + 29 0.177606828303031 -0.010586658761940 0.734105176808588 1 1 1 + 29 0.004594089648649 0.160784110107071 0.728492288702017 1 1 1 + 29 -0.006342193703850 0.312430029250149 0.020047221049484 1 1 1 + 29 0.146347160705085 0.479920675949562 0.026330433371658 1 1 1 + 29 0.170594731588023 0.336190457007071 0.292642387625162 1 1 1 + 29 0.008117803967506 0.514631174608280 0.267250282946387 1 1 1 + 29 0.001150340807411 0.333313582146898 0.506833423875428 1 1 1 + 29 0.161476301802641 0.499830046269940 0.535053842648758 1 1 1 + 29 0.192815439145600 0.331872089992586 0.735734321735021 1 1 1 + 29 -0.011225865510483 0.487112043439543 0.765169490509340 1 1 1 + 29 -0.007947538144497 0.682413712541395 -0.006233546247607 1 1 1 + 29 0.160939010460484 0.826069972281439 -0.006177883339975 1 1 1 + 29 0.177087582001244 0.668132574442839 0.282943429230938 1 1 1 + 29 -0.003223766728782 0.822896999239945 0.268716296726254 1 1 1 + 29 -0.002845141433584 0.657573102740356 0.525876939364015 1 1 1 + 29 0.185450401581712 0.829380341637396 0.505854677089881 1 1 1 + 29 0.151138980981464 0.649912915609746 0.774553623614478 1 1 1 + 29 -0.000589743241908 0.853443676086166 0.722277321365785 1 1 1 + 29 0.336881722776241 0.015957691991937 0.021256036416467 1 1 1 + 29 0.508817203685347 0.157409876184502 -0.035923743667780 1 1 1 + 29 0.508657617168900 -0.000553468309428 0.236155462080465 1 1 1 + 29 0.322075579303820 0.164371190635669 0.278189314229204 1 1 1 + 29 0.346885375420371 0.011489521834355 0.493949455928769 1 1 1 + 29 0.514371958294274 0.178088472937567 0.492725359945372 1 1 1 + 29 0.517665000960925 -0.006091693200299 0.714161236032802 1 1 1 + 29 0.345161243214395 0.154099627591177 0.744813739827299 1 1 1 + 29 0.325693528090539 0.312207454835219 0.024066786177273 1 1 1 + 29 0.501481019912782 0.492588332778552 0.020406454727303 1 1 1 + 29 0.507148536832705 0.327297819097900 0.218291655601097 1 1 1 + 29 0.331111988985098 0.503965865123926 0.260263936869117 1 1 1 + 29 0.349677700699596 0.338906617241264 0.497829038808516 1 1 1 + 29 0.491806388073664 0.489202728774234 0.509630203946059 1 1 1 + 29 0.504609651048202 0.338898505169996 0.779569350912888 1 1 1 + 29 0.335232506726371 0.492662232474158 0.801947117450199 1 1 1 + 29 0.340725862591143 0.679717963865908 0.036321291984903 1 1 1 + 29 0.509141806263524 0.828441612055991 0.020950863978708 1 1 1 + 29 0.496045817409268 0.667397261646152 0.278560884387417 1 1 1 + 29 0.334218875899265 0.845015386046034 0.267472848475355 1 1 1 + 29 0.340609793349846 0.651506579333384 0.538036873766281 1 1 1 + 29 0.499340548365041 0.837856579177296 0.499028435530475 1 1 1 + 29 0.492626832385818 0.657678012377550 0.780822154155115 1 1 1 + 29 0.352937078485082 0.834838602811464 0.770683095960406 1 1 1 + 29 0.660293991040654 0.003148888452626 -0.024372397452090 1 1 1 + 29 0.838253127532315 0.155111259634777 0.003257399151622 1 1 1 + 29 0.815718537792180 0.010751639410661 0.228914501449895 1 1 1 + 29 0.649195640007759 0.163566706187001 0.236897350626286 1 1 1 + 29 0.679143113924336 0.010526636144774 0.486150487366477 1 1 1 + 29 0.823010681588416 0.177528246962961 0.503656779618979 1 1 1 + 29 0.819275579466422 -0.010266362543601 0.738149837978025 1 1 1 + 29 0.680724555662614 0.184559756399587 0.755800254666837 1 1 1 + 29 0.682609391328912 0.332202924072941 -0.004617432834622 1 1 1 + 29 0.851891359990283 0.499236772234446 0.027518809893521 1 1 1 + 29 0.813876080166088 0.320314489258122 0.254789978825740 1 1 1 + 29 0.658264056532041 0.509580487336709 0.234462415304534 1 1 1 + 29 0.661685871147452 0.349891398764782 0.517629536496906 1 1 1 + 29 0.837884038953583 0.493638792268600 0.472418557867697 1 1 1 + 29 0.834575690436174 0.342242255566059 0.758669872860481 1 1 1 + 29 0.668176417419558 0.515476565956417 0.736128580794454 1 1 1 + 29 0.677592167570648 0.663963597719017 -0.014778916453826 1 1 1 + 29 0.830219003041171 0.845031464998503 0.020836568044659 1 1 1 + 29 0.826911292864673 0.675634953479786 0.237722524726450 1 1 1 + 29 0.664640276781521 0.839666327553118 0.271799608196931 1 1 1 + 29 0.676809042429140 0.658471560784497 0.491058674714187 1 1 1 + 29 0.835518837304168 0.818144705595076 0.497063542672811 1 1 1 + 29 0.833099113075050 0.675284341248568 0.767933089760736 1 1 1 + 29 0.664072513238920 0.831469766131505 0.758293815733702 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.304001423352735 0.035105903416070 0.245658239622050 + 29 -0.844540135787308 1.113705633669562 -0.384428283041347 + 29 -0.282911476421238 -0.782622939336179 -0.492541684606194 + 29 0.681446246038964 0.245080984090657 0.323873600787699 + 29 -0.595110349294972 -0.373166365263061 -0.210614625245611 + 29 -0.196052006641565 -0.137650874070434 -0.340405624717172 + 29 0.063002304901610 -0.512412507798811 -0.883889591215915 + 29 0.751334569296448 0.178055611010270 -0.659756310786705 + 29 0.304319976238802 -1.169858145830795 0.452931602463410 + 29 -0.943796718496314 -0.458598485037487 0.759963635692704 + 29 0.175185406624064 0.016395142596155 0.822444535137190 + 29 0.074055187613478 0.405966347213225 -0.008829210209214 + 29 0.260216876506601 0.036642917109786 -0.000976825715847 + 29 -0.606467035742550 -0.119497335922112 0.790992543394937 + 29 1.104978827541110 0.705788511689888 -0.498683643915465 + 29 -0.617888768065364 -0.530811057933350 0.052486043127776 + 29 -0.187848172869319 0.560219690714499 -0.562148882405324 + 29 -0.444655539421095 -0.444675290170557 -0.078664448683529 + 29 0.349005053856364 0.025059051449589 0.563773264995676 + 29 -0.579854993801279 -0.002225959886530 0.433004439231214 + 29 -0.081788821079276 -0.538228941305362 0.256216227442349 + 29 0.535828157774736 -0.035448868911836 -0.667821933834609 + 29 -1.082540086104068 -0.572216222987744 -0.020954687501006 + 29 -0.310740945062081 1.003505227697160 -0.918864572474003 + 29 0.526774648782584 0.650596235864540 0.607789411936012 + 29 0.430359866796644 -0.382296964837775 -1.045605485737656 + 29 0.569970903176859 -0.294007853248689 -0.717795986545522 + 29 -0.614644300540034 -0.242150141664307 0.952088438687293 + 29 0.294184900904964 0.943774724121272 -0.254583244637712 + 29 0.448021504532713 0.191694646028498 -0.575914849019084 + 29 0.483828722043338 -0.932894140867530 -0.973271055833973 + 29 0.471074722063989 -0.655456997296771 0.061376366269610 + 29 -0.133563747243910 -0.544218637070983 0.444624155597620 + 29 0.201493607953277 -0.985655586697974 0.464158674219358 + 29 0.377705475820939 0.107695249410626 -1.136788310847296 + 29 0.055674167053951 0.439327665305716 0.274760513410766 + 29 0.440343390065008 0.762391834953765 -0.340125358600495 + 29 -0.864639474163642 -0.985088363124435 0.007930358342803 + 29 0.296935734710426 0.081540368049383 0.783786981740078 + 29 0.462319995430091 -0.563180811605626 0.452853192008221 + 29 0.701955043487837 0.683825477888817 0.728971892658265 + 29 0.065270142676228 -0.114710473523170 0.282301768359668 + 29 -0.186514585414505 -0.025555343977259 0.371274622304311 + 29 -0.339327144809327 0.386076176068815 0.764041518260185 + 29 0.632824935385248 -0.604978285470896 0.186234110935237 + 29 -0.200693259096029 0.735014961404765 -0.114263798759830 + 29 -0.639708597468534 -0.269294648493279 0.425046142845462 + 29 0.817077249836639 -0.161659949835591 0.163737799345091 + 29 -0.351485438742412 0.272966501716481 -0.557381766028722 + 29 0.175479600316819 -0.639353594406836 0.763374122887306 + 29 -0.861293259183680 0.259624976639493 -0.911226982097988 + 29 -1.143418439538528 -0.296892783821112 0.329006614245351 + 29 0.636651924032160 0.430706605582149 -0.390501016867808 + 29 -0.615867413388087 0.131311509226087 0.148866627444984 + 29 -0.800445826765685 -0.756580087719513 -0.371780219359072 + 29 0.585440887892926 1.061075066498891 0.553135679354550 + 29 0.583956969751408 -0.677832003966847 -0.276692906366569 + 29 0.765316519274788 0.219135923130788 0.283691163849458 + 29 -0.851725956713957 -0.441433302149118 0.056453773587519 + 29 -0.816126880592214 0.693964357956175 -0.741363567495883 + 29 -0.237696484336335 0.475560749718774 0.702076160812783 + 29 0.415216507244294 -0.279632954134177 -0.731784738972953 + 29 -0.156191170758910 0.310648116523647 0.351021195793020 + 29 -0.228558207715424 0.821959879014914 -0.790367868074418 + 29 0.764614335228115 -0.076261556264984 -0.993088407419205 + 29 0.189543374932785 0.304484145449651 0.913983975650707 + 29 -0.298846173372068 0.730399517811701 -0.422340243424004 + 29 -0.180020654797923 0.592853903104929 0.628121153905113 + 29 0.644640943144869 -0.435882839883010 -0.448410870340921 + 29 0.648973834895664 -0.640806394857871 -0.337686862130507 + 29 -0.464849747156865 0.279356883845498 0.743378007990408 + 29 0.079185842742734 0.751838328639537 0.716262033930122 + Velocity (bohr/fs) + 29 0.001014078042928 -0.000204803308487 -0.002335098311632 + 29 -0.001186225077210 -0.003049536770685 -0.001159555153553 + 29 0.000300941737759 -0.001769995346298 -0.000792940733601 + 29 -0.000870326672303 0.001610354682688 -0.000220603365029 + 29 -0.004448994863442 -0.000281378334055 -0.001201424953194 + 29 0.001148112107548 -0.002652578321037 0.002394515840335 + 29 0.001126688094675 -0.000885563377293 0.001230372277109 + 29 -0.001841104197501 -0.002943911991309 -0.000302232562107 + 29 -0.001817133840235 -0.001804044990162 0.002657787595749 + 29 -0.001085301644534 -0.002565067169605 0.000935591689296 + 29 -0.002165055098464 0.000689715346179 0.004075371109846 + 29 0.000824931719531 0.001341732062789 0.002767318135811 + 29 -0.000745746304417 -0.000792111541457 -0.001170613219119 + 29 0.001255698796659 0.001690442153539 0.003425632821489 + 29 0.002802196336091 -0.002726823071857 -0.000208174154668 + 29 0.000649696949334 0.000290188324034 0.003019952141719 + 29 -0.001669277302000 0.000921171919500 0.001512976260354 + 29 0.000893000131848 0.000852661910045 -0.000083149007114 + 29 0.001196850031080 0.000836472559249 0.002953928140673 + 29 0.002144828121260 -0.002729427510635 0.001273456737269 + 29 0.000505666473961 -0.000633199569257 0.003322461501402 + 29 0.001636192304641 -0.001770305898143 0.003779047194083 + 29 0.000783852686001 -0.002834137518831 0.002925528477391 + 29 0.001442437376827 0.002257855977347 -0.001095527735635 + 29 -0.001513618137534 0.000481614714164 0.001890825259625 + 29 -0.000755828143640 0.000300898817224 -0.001815590264084 + 29 -0.000947303846581 0.003454812229724 0.001099067967578 + 29 0.000531904664912 -0.001601268081517 0.001874860518280 + 29 0.002599021859483 0.001505300584322 -0.001045049556987 + 29 0.000411222353339 0.001526070255889 0.001239592874752 + 29 0.002027764601158 0.002159475071800 -0.002666041808076 + 29 0.001797810864693 0.000247660086980 -0.002274614730751 + 29 0.000204344343997 -0.002026129583349 0.001209439339316 + 29 -0.000576188461993 0.001420129459813 0.001290103506448 + 29 -0.000210180630370 -0.001828294177771 -0.000914970122463 + 29 -0.000398842528278 -0.000313659815564 -0.000350112690293 + 29 0.002658294149892 -0.002690984955452 0.002009816268269 + 29 0.001563851903580 0.002210680580010 -0.000239727293852 + 29 -0.001099431443068 -0.000487500377933 0.003956998338489 + 29 -0.002594806740710 -0.000261272535790 0.007862857230767 + 29 -0.001918479454974 0.000396109264468 0.003182717367573 + 29 0.001325335923384 -0.001403276572599 0.000665954335978 + 29 0.001215779732401 -0.000370322029072 0.003981847177037 + 29 0.000188960629344 0.001487263125227 -0.001181437478815 + 29 -0.001204966476694 -0.001168782107711 0.005898641504399 + 29 0.002032038410802 -0.002404864530686 0.001590460143090 + 29 0.001755522243707 -0.000008766520893 0.003198220735890 + 29 0.001608556924071 0.000373995607527 0.003305560223381 + 29 0.001168880383245 -0.000262794589891 -0.001031136297428 + 29 0.001344357060012 -0.001379622627547 -0.003082631585932 + 29 -0.002295629369380 0.001324896857999 0.000535938670246 + 29 0.000171105002932 -0.000492259658364 -0.002730904372268 + 29 0.000928995108441 0.000780312893661 -0.000885403406277 + 29 -0.001221409559103 0.003287003167280 0.000199219444576 + 29 0.000672313012664 0.001336234236454 -0.000461907873553 + 29 0.002930825895339 0.000546515606219 -0.002627967309805 + 29 0.001499124780818 0.003465273373539 -0.000975411911142 + 29 0.001178957057397 -0.000021992126049 0.003747751860894 + 29 -0.000988202129280 -0.001030078362138 0.002781643726417 + 29 0.001341260348383 -0.000030330860008 0.000508632649973 + 29 0.001707130697131 0.002109278077354 -0.001003274350035 + 29 -0.000987837409006 -0.001152717192033 -0.002872905836647 + 29 -0.001300622395000 -0.000519737828694 0.000215103965788 + 29 0.002056414197090 0.001037274046865 0.001769454182159 + 29 -0.000873587152449 -0.000373186924682 0.001530388375112 + 29 -0.002112698471663 0.002461998482103 -0.000139986090608 + 29 -0.000687678205024 -0.001462497158934 -0.001094482541500 + 29 0.002199604131482 -0.001769021190589 0.001491142457347 + 29 -0.001113843056470 0.000461418383650 -0.000086961263472 + 29 -0.003453346562965 -0.000354936363191 0.000444860845883 + 29 0.001949484501167 0.000533788532173 0.000109490944317 + 29 -0.001505983869879 -0.004747163208278 -0.002373583263282 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459086E+06 + 29 0.1661666011E+03 -0.1678838404E+04 0.1899636779E+02 + 29 0.1662765284E+03 -0.1678809540E+04 0.1899938393E+02 + 29 0.1661912899E+03 -0.1678701030E+04 0.1899900795E+02 + 29 0.1662187209E+03 -0.1678386197E+04 0.1900173149E+02 + 29 0.1662448944E+03 -0.1678489025E+04 0.1900071777E+02 + 29 0.1663068044E+03 -0.1678117867E+04 0.1900497389E+02 + 29 0.1661904756E+03 -0.1678669256E+04 0.1900357812E+02 + 29 0.1662117294E+03 -0.1679139288E+04 0.1899152759E+02 + 29 0.1663313125E+03 -0.1678582284E+04 0.1900044161E+02 + 29 0.1662168984E+03 -0.1679290976E+04 0.1899288842E+02 + 29 0.1662318123E+03 -0.1678265629E+04 0.1900241061E+02 + 29 0.1663185493E+03 -0.1678491812E+04 0.1900279146E+02 + 29 0.1661884634E+03 -0.1678396936E+04 0.1899956615E+02 + 29 0.1663040690E+03 -0.1678169870E+04 0.1900400118E+02 + 29 0.1662874988E+03 -0.1678837054E+04 0.1899669126E+02 + 29 0.1662777944E+03 -0.1678345443E+04 0.1900253467E+02 + 29 0.1663050257E+03 -0.1678465175E+04 0.1900131790E+02 + 29 0.1661385124E+03 -0.1678753178E+04 0.1900234267E+02 + 29 0.1662110000E+03 -0.1678763333E+04 0.1899652862E+02 + 29 0.1662411473E+03 -0.1678606578E+04 0.1899546779E+02 + 29 0.1662267718E+03 -0.1678435234E+04 0.1899893308E+02 + 29 0.1662870991E+03 -0.1678929959E+04 0.1899585699E+02 + 29 0.1662455884E+03 -0.1678883955E+04 0.1899933083E+02 + 29 0.1662186087E+03 -0.1678581790E+04 0.1899954573E+02 + 29 0.1661909487E+03 -0.1679261773E+04 0.1899078148E+02 + 29 0.1663325066E+03 -0.1678021260E+04 0.1900613673E+02 + 29 0.1662758757E+03 -0.1678191398E+04 0.1899950103E+02 + 29 0.1663409347E+03 -0.1678604653E+04 0.1899979737E+02 + 29 0.1663395149E+03 -0.1677914974E+04 0.1900799532E+02 + 29 0.1661583107E+03 -0.1678734117E+04 0.1899437475E+02 + 29 0.1663286132E+03 -0.1678184057E+04 0.1900292030E+02 + 29 0.1661729513E+03 -0.1678523236E+04 0.1900083045E+02 + 29 0.1661627572E+03 -0.1678617389E+04 0.1900061971E+02 + 29 0.1663784619E+03 -0.1678081672E+04 0.1900959247E+02 + 29 0.1662762396E+03 -0.1678543238E+04 0.1899599291E+02 + 29 0.1661862740E+03 -0.1678659349E+04 0.1899559425E+02 + 29 0.1663563592E+03 -0.1678571643E+04 0.1899837852E+02 + 29 0.1663574986E+03 -0.1678460021E+04 0.1900249135E+02 + 29 0.1662146768E+03 -0.1678535128E+04 0.1899491568E+02 + 29 0.1662156866E+03 -0.1678526647E+04 0.1900004980E+02 + 29 0.1662288783E+03 -0.1678494725E+04 0.1900395713E+02 + 29 0.1662153868E+03 -0.1678526315E+04 0.1899779642E+02 + 29 0.1662070793E+03 -0.1678478970E+04 0.1899755839E+02 + 29 0.1662991840E+03 -0.1678229349E+04 0.1900305146E+02 + 29 0.1662096273E+03 -0.1678763730E+04 0.1899722259E+02 + 29 0.1662708353E+03 -0.1678457512E+04 0.1900057985E+02 + 29 0.1662358984E+03 -0.1678363354E+04 0.1900171182E+02 + 29 0.1661586251E+03 -0.1679037979E+04 0.1899375947E+02 + 29 0.1662930925E+03 -0.1677910941E+04 0.1900352399E+02 + 29 0.1662910736E+03 -0.1678435144E+04 0.1899934576E+02 + 29 0.1664091117E+03 -0.1678274529E+04 0.1900093519E+02 + 29 0.1663715241E+03 -0.1677944945E+04 0.1900524164E+02 + 29 0.1663282208E+03 -0.1678230516E+04 0.1900018364E+02 + 29 0.1662148529E+03 -0.1678409298E+04 0.1900032886E+02 + 29 0.1662003743E+03 -0.1678438800E+04 0.1899970266E+02 + 29 0.1663115124E+03 -0.1678032459E+04 0.1900427264E+02 + 29 0.1662967442E+03 -0.1678182727E+04 0.1900094091E+02 + 29 0.1661612951E+03 -0.1678550952E+04 0.1899796863E+02 + 29 0.1662390345E+03 -0.1678766104E+04 0.1899814576E+02 + 29 0.1662014067E+03 -0.1678424577E+04 0.1900216893E+02 + 29 0.1662370087E+03 -0.1678384333E+04 0.1899959326E+02 + 29 0.1662061809E+03 -0.1678702364E+04 0.1899568129E+02 + 29 0.1662637661E+03 -0.1678182077E+04 0.1900603852E+02 + 29 0.1662575899E+03 -0.1678694023E+04 0.1899700781E+02 + 29 0.1662981526E+03 -0.1678315846E+04 0.1900151588E+02 + 29 0.1662546885E+03 -0.1678479340E+04 0.1899723390E+02 + 29 0.1662816103E+03 -0.1677861417E+04 0.1900681411E+02 + 29 0.1662293159E+03 -0.1678318883E+04 0.1899887293E+02 + 29 0.1662274743E+03 -0.1678545349E+04 0.1899886671E+02 + 29 0.1662799400E+03 -0.1677965671E+04 0.1900563310E+02 + 29 0.1662982156E+03 -0.1678583936E+04 0.1899860937E+02 + 29 0.1662114404E+03 -0.1678487037E+04 0.1899778944E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6100000000E+02, Etot,Ep,Ek (eV) = -0.3576748954E+06 -0.3576755911E+06 0.6956353599E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6100000000E+02 0.74746E+02 0.50000E+03 0.50507E+03 0.10000E+03 0.30809E+05 + TOTAL MOMENTUM + 0.87886E+00 -0.82492E+00 0.36901E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7629300088E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717300E+03 -0.297078E+01 0.516610E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.297078E+01 0.718352E+03 -0.253690E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.516599E+00 -0.253686E+00 0.717913E+03 + Pressure Internal(Hartree/bohr^3) + -0.4569840012E-02 0.1892652060E-04 -0.3291232898E-05 + 0.1892652060E-04 -0.4576542722E-02 0.1616220509E-05 + -0.3291232898E-05 0.1616220509E-05 -0.4573748768E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997594469483974 0.997830232805950 0.000476201376944 1 1 1 + 29 0.153152630990323 0.174483868941781 0.981413466181808 1 1 1 + 29 0.156688739512991 0.983417526673334 0.241820934205844 1 1 1 + 29 0.009720777087028 0.167503025032124 0.263584291410925 1 1 1 + 29 0.973625867278195 0.998772573919343 0.476286782307087 1 1 1 + 29 0.162891459946734 0.151982437501601 0.501971245299144 1 1 1 + 29 0.177660771959005 0.989374176935437 0.734203524891088 1 1 1 + 29 0.004499971253795 0.160640766617583 0.728477321788727 1 1 1 + 29 0.993567968725138 0.312351125232385 0.020234905800853 1 1 1 + 29 0.146301369843566 0.479800067890210 0.026390207153766 1 1 1 + 29 0.170489002673168 0.336223634193795 0.292928836725513 1 1 1 + 29 0.008157104954733 0.514693101504455 0.267450738342497 1 1 1 + 29 0.001112526066692 0.333275091777184 0.506748677904879 1 1 1 + 29 0.161541151003754 0.499912477013136 0.535293578267373 1 1 1 + 29 0.192942976155082 0.331735537259254 0.735724476558191 1 1 1 + 29 0.988809812502315 0.487129759877111 0.765387594710556 1 1 1 + 29 0.991973200489911 0.682454261543477 0.993881890727921 1 1 1 + 29 0.160985221856372 0.826114236736253 0.993816920978883 1 1 1 + 29 0.177142913663840 0.668172774885067 0.283151393655990 1 1 1 + 29 0.996883813742917 0.822765268500780 0.268803960295433 1 1 1 + 29 0.997179838051654 0.657546300154481 0.526114810684235 1 1 1 + 29 0.185525634238523 0.829295138750508 0.506135292669613 1 1 1 + 29 0.151184381586320 0.649780113814447 0.774765661056505 1 1 1 + 29 0.999482053036849 0.853545647531200 0.722207633327046 1 1 1 + 29 0.336804981010145 0.015976392514104 0.021386567343528 1 1 1 + 29 0.508777713322169 0.157427071767194 0.963955761946833 1 1 1 + 29 0.508607908873937 0.999615346031948 0.236242562274134 1 1 1 + 29 0.322105548947110 0.164295591466128 0.278315080239993 1 1 1 + 29 0.347008771379025 0.011555585710382 0.493876459533763 1 1 1 + 29 0.514388676680461 0.178160794985731 0.492821147371195 1 1 1 + 29 0.517759497737072 0.994019061351241 0.713978407960471 1 1 1 + 29 0.345244729517672 0.154116162283987 0.744648406951814 1 1 1 + 29 0.325704324917346 0.312113458992930 0.024149692877945 1 1 1 + 29 0.501451799898783 0.492663768681084 0.020494997011347 1 1 1 + 29 0.507135752197471 0.327208816872356 0.218237324845488 1 1 1 + 29 0.331092348260569 0.503947655043898 0.260235707470759 1 1 1 + 29 0.349802936286202 0.338771398819970 0.497978121320183 1 1 1 + 29 0.491887915613484 0.489316319696921 0.509612763781437 1 1 1 + 29 0.504554507740117 0.338874404277332 0.779847634655894 1 1 1 + 29 0.335104027661108 0.492653556741304 0.802511667018400 1 1 1 + 29 0.340628354453778 0.679732304928627 0.036544089847357 1 1 1 + 29 0.509205322571393 0.828374679139721 0.020996122093397 1 1 1 + 29 0.496105805075146 0.667379565216538 0.278845291311202 1 1 1 + 29 0.334230368076385 0.845084476552882 0.267379299705105 1 1 1 + 29 0.340547208746060 0.651454391254754 0.538462002477258 1 1 1 + 29 0.499440034971498 0.837735362769995 0.499144787762992 1 1 1 + 29 0.492716039780788 0.657679471097677 0.781049260327496 1 1 1 + 29 0.353009011804903 0.834857784847959 0.770920712951970 1 1 1 + 29 0.660352867769598 0.003134296133781 0.975558787517924 1 1 1 + 29 0.838316791808738 0.155049134748864 0.003026204731453 1 1 1 + 29 0.815613749271625 0.010813776345700 0.228962856833886 1 1 1 + 29 0.649211889420659 0.163545020114931 0.236696175536334 1 1 1 + 29 0.679183506423169 0.010561291101495 0.486090474592302 1 1 1 + 29 0.822956029338657 0.177685989162735 0.503669643303396 1 1 1 + 29 0.819313624865414 0.989803423021303 0.738120291424323 1 1 1 + 29 0.680861932077631 0.184578721127039 0.755604183186058 1 1 1 + 29 0.682677671564523 0.332374925580182 0.995314844521012 1 1 1 + 29 0.851942918735173 0.499234179346590 0.027787185622739 1 1 1 + 29 0.813834332781562 0.320267853372156 0.254990787130890 1 1 1 + 29 0.658334500823119 0.509574173778162 0.234507013098602 1 1 1 + 29 0.661769933419979 0.349989887879497 0.517549536851775 1 1 1 + 29 0.837833455596732 0.493585106064612 0.472218220854028 1 1 1 + 29 0.834514002390882 0.342214997571063 0.758681767607983 1 1 1 + 29 0.668277275341182 0.515520889995036 0.736264979847748 1 1 1 + 29 0.677544657298435 0.663946117346557 0.985342298416998 1 1 1 + 29 0.830115700984299 0.845148175025337 0.020816852017681 1 1 1 + 29 0.826880187816989 0.675559256303927 0.237647707687568 1 1 1 + 29 0.664747707127470 0.839576796007040 0.271900987665583 1 1 1 + 29 0.676750773674999 0.658496878925983 0.491057078775374 1 1 1 + 29 0.835347613155270 0.818132051276893 0.497099291753859 1 1 1 + 29 0.833196460863908 0.675308154414525 0.767933225012373 1 1 1 + 29 0.663999267785283 0.831235372124539 0.758114452560647 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002405530516027 -0.002169767194050 0.000476201376944 1 1 1 + 29 0.153152630990323 0.174483868941781 -0.018586533818191 1 1 1 + 29 0.156688739512992 -0.016582473326666 0.241820934205844 1 1 1 + 29 0.009720777087028 0.167503025032124 0.263584291410925 1 1 1 + 29 -0.026374132721805 -0.001227426080658 0.476286782307086 1 1 1 + 29 0.162891459946734 0.151982437501601 0.501971245299145 1 1 1 + 29 0.177660771959004 -0.010625823064563 0.734203524891089 1 1 1 + 29 0.004499971253795 0.160640766617584 0.728477321788728 1 1 1 + 29 -0.006432031274862 0.312351125232386 0.020234905800853 1 1 1 + 29 0.146301369843566 0.479800067890211 0.026390207153766 1 1 1 + 29 0.170489002673168 0.336223634193795 0.292928836725513 1 1 1 + 29 0.008157104954734 0.514693101504455 0.267450738342498 1 1 1 + 29 0.001112526066691 0.333275091777184 0.506748677904879 1 1 1 + 29 0.161541151003753 0.499912477013136 0.535293578267373 1 1 1 + 29 0.192942976155082 0.331735537259254 0.735724476558191 1 1 1 + 29 -0.011190187497685 0.487129759877110 0.765387594710557 1 1 1 + 29 -0.008026799510089 0.682454261543475 -0.006118109272079 1 1 1 + 29 0.160985221856372 0.826114236736253 -0.006183079021117 1 1 1 + 29 0.177142913663840 0.668172774885067 0.283151393655990 1 1 1 + 29 -0.003116186257083 0.822765268500780 0.268803960295432 1 1 1 + 29 -0.002820161948346 0.657546300154480 0.526114810684236 1 1 1 + 29 0.185525634238524 0.829295138750507 0.506135292669613 1 1 1 + 29 0.151184381586320 0.649780113814448 0.774765661056504 1 1 1 + 29 -0.000517946963150 0.853545647531200 0.722207633327046 1 1 1 + 29 0.336804981010144 0.015976392514104 0.021386567343528 1 1 1 + 29 0.508777713322169 0.157427071767195 -0.036044238053167 1 1 1 + 29 0.508607908873936 -0.000384653968053 0.236242562274134 1 1 1 + 29 0.322105548947110 0.164295591466129 0.278315080239993 1 1 1 + 29 0.347008771379025 0.011555585710382 0.493876459533763 1 1 1 + 29 0.514388676680461 0.178160794985732 0.492821147371195 1 1 1 + 29 0.517759497737072 -0.005980938648760 0.713978407960472 1 1 1 + 29 0.345244729517672 0.154116162283987 0.744648406951815 1 1 1 + 29 0.325704324917346 0.312113458992931 0.024149692877945 1 1 1 + 29 0.501451799898782 0.492663768681084 0.020494997011348 1 1 1 + 29 0.507135752197470 0.327208816872356 0.218237324845488 1 1 1 + 29 0.331092348260569 0.503947655043898 0.260235707470758 1 1 1 + 29 0.349802936286201 0.338771398819969 0.497978121320183 1 1 1 + 29 0.491887915613484 0.489316319696921 0.509612763781438 1 1 1 + 29 0.504554507740117 0.338874404277331 0.779847634655894 1 1 1 + 29 0.335104027661108 0.492653556741303 0.802511667018400 1 1 1 + 29 0.340628354453777 0.679732304928628 0.036544089847358 1 1 1 + 29 0.509205322571393 0.828374679139721 0.020996122093397 1 1 1 + 29 0.496105805075147 0.667379565216538 0.278845291311202 1 1 1 + 29 0.334230368076386 0.845084476552883 0.267379299705104 1 1 1 + 29 0.340547208746060 0.651454391254754 0.538462002477259 1 1 1 + 29 0.499440034971499 0.837735362769995 0.499144787762992 1 1 1 + 29 0.492716039780788 0.657679471097677 0.781049260327495 1 1 1 + 29 0.353009011804902 0.834857784847959 0.770920712951970 1 1 1 + 29 0.660352867769597 0.003134296133780 -0.024441212482076 1 1 1 + 29 0.838316791808738 0.155049134748864 0.003026204731453 1 1 1 + 29 0.815613749271625 0.010813776345700 0.228962856833886 1 1 1 + 29 0.649211889420659 0.163545020114930 0.236696175536334 1 1 1 + 29 0.679183506423169 0.010561291101495 0.486090474592302 1 1 1 + 29 0.822956029338657 0.177685989162735 0.503669643303396 1 1 1 + 29 0.819313624865416 -0.010196576978696 0.738120291424323 1 1 1 + 29 0.680861932077631 0.184578721127039 0.755604183186058 1 1 1 + 29 0.682677671564524 0.332374925580182 -0.004685155478989 1 1 1 + 29 0.851942918735173 0.499234179346590 0.027787185622738 1 1 1 + 29 0.813834332781562 0.320267853372157 0.254990787130889 1 1 1 + 29 0.658334500823119 0.509574173778162 0.234507013098601 1 1 1 + 29 0.661769933419979 0.349989887879497 0.517549536851774 1 1 1 + 29 0.837833455596731 0.493585106064611 0.472218220854027 1 1 1 + 29 0.834514002390882 0.342214997571063 0.758681767607983 1 1 1 + 29 0.668277275341183 0.515520889995036 0.736264979847749 1 1 1 + 29 0.677544657298435 0.663946117346557 -0.014657701583000 1 1 1 + 29 0.830115700984299 0.845148175025336 0.020816852017681 1 1 1 + 29 0.826880187816989 0.675559256303927 0.237647707687568 1 1 1 + 29 0.664747707127469 0.839576796007040 0.271900987665583 1 1 1 + 29 0.676750773674998 0.658496878925982 0.491057078775374 1 1 1 + 29 0.835347613155269 0.818132051276894 0.497099291753860 1 1 1 + 29 0.833196460863909 0.675308154414525 0.767933225012373 1 1 1 + 29 0.663999267785284 0.831235372124539 0.758114452560646 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.298334789134596 0.037424759626039 0.235525810985421 + 29 -0.845587957692428 1.103467543314540 -0.386342468592689 + 29 -0.272435199849680 -0.787103514991283 -0.502204115334757 + 29 0.673488142649698 0.260230253160036 0.314861210097052 + 29 -0.602702784613094 -0.375653271051691 -0.202992627825060 + 29 -0.185809082190950 -0.141375210497572 -0.329666733202897 + 29 0.057855117962589 -0.516864336262548 -0.882735784662955 + 29 0.748143615802475 0.172415729840720 -0.656353550358604 + 29 0.298475860337462 -1.174866172521604 0.461941056061816 + 29 -0.940444385372591 -0.455750189258376 0.753839921010948 + 29 0.157536219757109 0.020739883897742 0.824216895867236 + 29 0.068413284188234 0.403618517708435 -0.006352250047042 + 29 0.259117794223965 0.030917103916922 -0.016657882192842 + 29 -0.600837118184187 -0.104979027115139 0.793232296526897 + 29 1.110784962921846 0.698379885469642 -0.495714063089872 + 29 -0.609121997159568 -0.520217865928416 0.057924774882276 + 29 -0.196001493417704 0.556703850836229 -0.557771143159824 + 29 -0.439856265253671 -0.437828881641644 -0.077746491912354 + 29 0.348141674844391 0.028616139289630 0.563445769561991 + 29 -0.568373982899419 -0.006502848797127 0.427164819490782 + 29 -0.079328956144668 -0.541050725309352 0.259673648089051 + 29 0.530125308736912 -0.041662753197725 -0.660674240908806 + 29 -1.078906258781962 -0.581145932107368 -0.027826260874668 + 29 -0.302684758297737 1.008530526520661 -0.914917250602421 + 29 0.521447592431008 0.645380795333890 0.617440942599039 + 29 0.420420971563787 -0.371352913194798 -1.047613256640166 + 29 0.559420704678064 -0.274798960969578 -0.710498666431427 + 29 -0.607709836979629 -0.255300075565885 0.958626652531392 + 29 0.298888304223384 0.959685732165948 -0.263631043893726 + 29 0.433406315140639 0.190964211702405 -0.567453015001849 + 29 0.481516174515064 -0.921996681155465 -0.979298095914404 + 29 0.474467856383503 -0.648896178708954 0.052126213214024 + 29 -0.124294036253627 -0.538883562974701 0.438717348209204 + 29 0.194181977780057 -0.980796646842230 0.454328041489268 + 29 0.373587942884850 0.100943817230351 -1.133874781036761 + 29 0.054690325779062 0.442407146036526 0.263229725988440 + 29 0.438489795664068 0.742719120896490 -0.330556719968643 + 29 -0.855949626130403 -0.969314842180327 0.000198974423743 + 29 0.290071577233380 0.069788817412447 0.797272076652999 + 29 0.456277022339905 -0.566373916308159 0.463129450171466 + 29 0.690268858160268 0.682771047636998 0.732102468113862 + 29 0.063576925397651 -0.122495074676106 0.270880522005227 + 29 -0.172149559791198 -0.027051840387362 0.383646544688663 + 29 -0.342043317770621 0.388666984668907 0.751673266442189 + 29 0.625835246739790 -0.601885230450153 0.191226877931310 + 29 -0.189605161407697 0.725230589342353 -0.109543354271887 + 29 -0.627179705474628 -0.264346293189537 0.430718259311302 + 29 0.812684498209050 -0.163496473619466 0.169165383867792 + 29 -0.338244377456609 0.274248862419545 -0.552809246367857 + 29 0.182232939524595 -0.641926504956898 0.754116458027606 + 29 -0.869651119909332 0.257883329962413 -0.900189143063335 + 29 -1.139077281786370 -0.302402085532943 0.326505937626949 + 29 0.636697328337290 0.429677641657067 -0.391185307271835 + 29 -0.621346524340238 0.145247071209006 0.150678381008530 + 29 -0.791916783282201 -0.745676242407780 -0.371847480901752 + 29 0.605171821105520 1.059189358548084 0.536275940763248 + 29 0.584432695677566 -0.666293538918585 -0.280330033241135 + 29 0.762380173412058 0.223101121102888 0.290890283097830 + 29 -0.852914475137758 -0.439605556670369 0.076154821600887 + 29 -0.805663769929230 0.697195441294245 -0.739603991995088 + 29 -0.219666969037659 0.475612981107934 0.691276153803650 + 29 0.408533702986926 -0.290043898562935 -0.741954469543719 + 29 -0.172035200774335 0.297691024033366 0.351112362913947 + 29 -0.225964226675983 0.825768549572767 -0.785129696931139 + 29 0.752847261180311 -0.077420077940787 -0.987838078480472 + 29 0.180350668642623 0.313865728522345 0.909774565423577 + 29 -0.302769839886557 0.717823541654718 -0.429881947280224 + 29 -0.162976573309404 0.580368913813633 0.635115656850924 + 29 0.639087813854050 -0.426593811099377 -0.455482557245327 + 29 0.630256402106592 -0.638653225306778 -0.338247101105824 + 29 -0.454723280515376 0.280136954516147 0.735451709156557 + 29 0.073958782873684 0.730400595985134 0.706504716476759 + Velocity (bohr/fs) + 29 0.001081503310090 -0.000211437260977 -0.002361574114971 + 29 -0.000924626631830 -0.003309996736783 -0.001029145696079 + 29 0.000374493679617 -0.001515030946628 -0.000637271669747 + 29 -0.001047334574534 0.001509590996947 -0.000307453871061 + 29 -0.004198794429060 -0.000169861230007 -0.001121043413070 + 29 0.001181784073275 -0.002565269210427 0.002446779820319 + 29 0.001089270606075 -0.000723321409586 0.001459446349199 + 29 -0.002021228185804 -0.002940869790539 -0.000109686205628 + 29 -0.001870202131491 -0.001438283437093 0.002479983177567 + 29 -0.000797917615309 -0.002389002443415 0.000703563459882 + 29 -0.002173477052287 0.000672048850712 0.003768065503627 + 29 0.000789861005469 0.001202532422037 0.002719777458743 + 29 -0.000806189843912 -0.000787491143770 -0.001147082598534 + 29 0.001404796293394 0.001691998009904 0.003138873011133 + 29 0.002436843696607 -0.002877489456713 -0.000063056581804 + 29 0.000812479613144 0.000434407220610 0.002950018199054 + 29 -0.001584724256688 0.000745829241283 0.001645029357916 + 29 0.001002718306869 0.000962819095410 -0.000059417917917 + 29 0.001076238309822 0.000813818801616 0.002740614809596 + 29 0.002269558436169 -0.002679167870334 0.001128291416493 + 29 0.000519492043429 -0.000468380707672 0.003189445546585 + 29 0.001455255049734 -0.001727549059304 0.003900057636228 + 29 0.001077079775569 -0.002619258634845 0.002879923473989 + 29 0.001503746261515 0.001931244430591 -0.000815134122285 + 29 -0.001635466044948 0.000288709172612 0.001682669715904 + 29 -0.000863214117846 0.000402645370564 -0.001485379276399 + 29 -0.001090862653133 0.003473636553538 0.001282397861623 + 29 0.000696140738169 -0.001501785228618 0.001569532611029 + 29 0.002468024804915 0.001207641147009 -0.000952603861110 + 29 0.000278519717145 0.001444258413151 0.001379889453872 + 29 0.001854099045877 0.002384412281125 -0.002340554216998 + 29 0.001631090521320 0.000428659242606 -0.002249901510146 + 29 0.000237335500042 -0.001835751197969 0.001062129202809 + 29 -0.000622095860182 0.001674206092057 0.001136347912442 + 29 -0.000313221388611 -0.001825122633494 -0.000575705421031 + 29 -0.000407370712018 -0.000433387719228 -0.000420313897397 + 29 0.002485604561470 -0.002856646518439 0.002069075872086 + 29 0.001780391686959 0.002448846388768 -0.000236577749803 + 29 -0.001163144429727 -0.000500260500713 0.003661145669617 + 29 -0.002678807733006 -0.000095985346977 0.007591415572533 + 29 -0.002081964914896 0.000194698985132 0.002917829120575 + 29 0.001283214926899 -0.001344349904067 0.000575345336114 + 29 0.001244938399522 -0.000356191854750 0.003803004740601 + 29 0.000282441158498 0.001350403481756 -0.001375717067566 + 29 -0.001362276655374 -0.000976205269384 0.005739040334742 + 29 0.002051035256538 -0.002569285859611 0.001593716461558 + 29 0.001904114660545 0.000067261543823 0.003019114255753 + 29 0.001347956303099 0.000413508157251 0.003198864013276 + 29 0.001245950730289 -0.000335875555268 -0.000854775935672 + 29 0.001269355412971 -0.001172679031361 -0.003243019526413 + 29 -0.002008303722633 0.001227525672660 0.000783852430070 + 29 0.000492546860115 -0.000398214018804 -0.002775057001846 + 29 0.000731272040327 0.000643973526981 -0.000758365597274 + 29 -0.001023572484465 0.003188651046454 0.000153053665143 + 29 0.000886633559081 0.001525820321775 -0.000347886750314 + 29 0.002708914442327 0.000235251084804 -0.002735658398902 + 29 0.001306085253805 0.003594141087052 -0.000878699222713 + 29 0.000940582892946 -0.000084472399523 0.003598753488527 + 29 -0.000728096740433 -0.000886316803452 0.002712833658761 + 29 0.001547751010235 -0.000227574865249 0.000710055143866 + 29 0.001741497658354 0.001936163388194 -0.001183356689201 + 29 -0.001087213567435 -0.001051021148786 -0.002611780959074 + 29 -0.001230598400414 -0.000596894570828 0.000111414715877 + 29 0.002084104346710 0.000784378848405 0.001961673042003 + 29 -0.001073643872468 -0.000344634996644 0.001784542716866 + 29 -0.002127345718024 0.002329868551051 -0.000396765671305 + 29 -0.000589792974781 -0.001642133447195 -0.000953661350423 + 29 0.002208866546693 -0.001904054246081 0.001284761354746 + 29 -0.001276353883470 0.000575754609273 0.000043111926452 + 29 -0.003573201956435 -0.000166654246471 0.000532972648699 + 29 0.002045213796326 0.000444655791176 -0.000102728670455 + 29 -0.001500710849021 -0.004872645400439 -0.002533237817880 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459089E+06 + 29 0.1661674532E+03 -0.1678840772E+04 0.1899639039E+02 + 29 0.1662754937E+03 -0.1678810158E+04 0.1899933918E+02 + 29 0.1661916153E+03 -0.1678702932E+04 0.1899897922E+02 + 29 0.1662185338E+03 -0.1678388898E+04 0.1900175535E+02 + 29 0.1662448830E+03 -0.1678494898E+04 0.1900076704E+02 + 29 0.1663055631E+03 -0.1678117297E+04 0.1900492904E+02 + 29 0.1661913284E+03 -0.1678664067E+04 0.1900362798E+02 + 29 0.1662116080E+03 -0.1679135303E+04 0.1899147915E+02 + 29 0.1663322652E+03 -0.1678588139E+04 0.1900048762E+02 + 29 0.1662173322E+03 -0.1679296256E+04 0.1899298024E+02 + 29 0.1662312560E+03 -0.1678273534E+04 0.1900243043E+02 + 29 0.1663192030E+03 -0.1678496213E+04 0.1900282109E+02 + 29 0.1661883580E+03 -0.1678399405E+04 0.1899954402E+02 + 29 0.1663047054E+03 -0.1678173408E+04 0.1900404263E+02 + 29 0.1662878728E+03 -0.1678840780E+04 0.1899666894E+02 + 29 0.1662762264E+03 -0.1678347706E+04 0.1900249946E+02 + 29 0.1663048121E+03 -0.1678465241E+04 0.1900129947E+02 + 29 0.1661387354E+03 -0.1678747561E+04 0.1900233038E+02 + 29 0.1662120963E+03 -0.1678764698E+04 0.1899656936E+02 + 29 0.1662398917E+03 -0.1678613720E+04 0.1899541169E+02 + 29 0.1662267399E+03 -0.1678438343E+04 0.1899894034E+02 + 29 0.1662870863E+03 -0.1678938945E+04 0.1899586872E+02 + 29 0.1662469124E+03 -0.1678885380E+04 0.1899945486E+02 + 29 0.1662192334E+03 -0.1678585610E+04 0.1899951598E+02 + 29 0.1661914844E+03 -0.1679264884E+04 0.1899083692E+02 + 29 0.1663326024E+03 -0.1678026396E+04 0.1900619073E+02 + 29 0.1662738835E+03 -0.1678191227E+04 0.1899938761E+02 + 29 0.1663425124E+03 -0.1678602220E+04 0.1899982839E+02 + 29 0.1663418596E+03 -0.1677917802E+04 0.1900805504E+02 + 29 0.1661585894E+03 -0.1678728441E+04 0.1899437236E+02 + 29 0.1663279322E+03 -0.1678184360E+04 0.1900293487E+02 + 29 0.1661741744E+03 -0.1678515600E+04 0.1900087118E+02 + 29 0.1661629360E+03 -0.1678620977E+04 0.1900065427E+02 + 29 0.1663789030E+03 -0.1678081003E+04 0.1900962775E+02 + 29 0.1662758096E+03 -0.1678541855E+04 0.1899591673E+02 + 29 0.1661855628E+03 -0.1678666673E+04 0.1899556240E+02 + 29 0.1663550527E+03 -0.1678580939E+04 0.1899843247E+02 + 29 0.1663549636E+03 -0.1678466199E+04 0.1900243594E+02 + 29 0.1662150231E+03 -0.1678548385E+04 0.1899489923E+02 + 29 0.1662164869E+03 -0.1678529874E+04 0.1900010409E+02 + 29 0.1662288471E+03 -0.1678490694E+04 0.1900395831E+02 + 29 0.1662146071E+03 -0.1678531247E+04 0.1899775784E+02 + 29 0.1662074094E+03 -0.1678479976E+04 0.1899759422E+02 + 29 0.1662983806E+03 -0.1678227487E+04 0.1900302813E+02 + 29 0.1662092352E+03 -0.1678750048E+04 0.1899712683E+02 + 29 0.1662701469E+03 -0.1678463889E+04 0.1900057351E+02 + 29 0.1662364969E+03 -0.1678362228E+04 0.1900174033E+02 + 29 0.1661588711E+03 -0.1679046731E+04 0.1899376624E+02 + 29 0.1662911247E+03 -0.1677909408E+04 0.1900350372E+02 + 29 0.1662909873E+03 -0.1678431485E+04 0.1899932107E+02 + 29 0.1664100372E+03 -0.1678265066E+04 0.1900093141E+02 + 29 0.1663716225E+03 -0.1677938248E+04 0.1900519226E+02 + 29 0.1663291650E+03 -0.1678230706E+04 0.1900016169E+02 + 29 0.1662182959E+03 -0.1678405344E+04 0.1900040611E+02 + 29 0.1661999808E+03 -0.1678439017E+04 0.1899971520E+02 + 29 0.1663116491E+03 -0.1678027120E+04 0.1900423075E+02 + 29 0.1662951356E+03 -0.1678185989E+04 0.1900088866E+02 + 29 0.1661623294E+03 -0.1678551933E+04 0.1899799287E+02 + 29 0.1662407661E+03 -0.1678761929E+04 0.1899817983E+02 + 29 0.1662018212E+03 -0.1678419614E+04 0.1900217713E+02 + 29 0.1662370589E+03 -0.1678381335E+04 0.1899957987E+02 + 29 0.1662075602E+03 -0.1678706288E+04 0.1899567675E+02 + 29 0.1662642866E+03 -0.1678176471E+04 0.1900604566E+02 + 29 0.1662569839E+03 -0.1678696057E+04 0.1899695815E+02 + 29 0.1662982214E+03 -0.1678307055E+04 0.1900147254E+02 + 29 0.1662537511E+03 -0.1678480711E+04 0.1899716074E+02 + 29 0.1662819313E+03 -0.1677854395E+04 0.1900679727E+02 + 29 0.1662296306E+03 -0.1678319109E+04 0.1899888948E+02 + 29 0.1662283579E+03 -0.1678535140E+04 0.1899890796E+02 + 29 0.1662788814E+03 -0.1677965119E+04 0.1900562714E+02 + 29 0.1662978291E+03 -0.1678583518E+04 0.1899860320E+02 + 29 0.1662094832E+03 -0.1678488555E+04 0.1899775161E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6200000000E+02, Etot,Ep,Ek (eV) = -0.3576749062E+06 -0.3576755962E+06 0.6899914038E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6200000000E+02 0.74139E+02 0.50000E+03 0.49812E+03 0.10000E+03 0.30883E+05 + TOTAL MOMENTUM + 0.87214E+00 -0.81785E+00 0.36622E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2878396610E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717335E+03 -0.294825E+01 0.506136E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.294824E+01 0.718370E+03 -0.251690E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.506134E+00 -0.251695E+00 0.717935E+03 + Pressure Internal(Hartree/bohr^3) + -0.4570065288E-02 0.1878294638E-04 -0.3224530853E-05 + 0.1878294638E-04 -0.4576657874E-02 0.1603507062E-05 + -0.3224530853E-05 0.1603507062E-05 -0.4573887368E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997649033578588 0.997819711412288 0.000301841630592 1 1 1 + 29 0.153113673138165 0.174315542179837 0.981342607907150 1 1 1 + 29 0.156708815406748 0.983349511114429 0.241779813589986 1 1 1 + 29 0.009665249383625 0.167574458487253 0.263558612450345 1 1 1 + 29 0.973426335115433 0.998766956626156 0.476207313198731 1 1 1 + 29 0.162950103758280 0.151858947329302 0.502152793683309 1 1 1 + 29 0.177713223850393 0.989342690128169 0.734319006033806 1 1 1 + 29 0.004396664254104 0.160496857839969 0.728476218144590 1 1 1 + 29 0.993475132515782 0.312289543540999 0.020410573139614 1 1 1 + 29 0.146269223339516 0.479687327852958 0.026433515221567 1 1 1 + 29 0.170382435139955 0.336256100020778 0.293194461723437 1 1 1 + 29 0.008194954396010 0.514748633111748 0.267648768239861 1 1 1 + 29 0.001071595444008 0.333236663196900 0.506665360291974 1 1 1 + 29 0.161613516623029 0.499995313792440 0.535513731280087 1 1 1 + 29 0.193053460182325 0.331591028460158 0.735725083067194 1 1 1 + 29 0.988853494212140 0.487154474579939 0.765601709279306 1 1 1 + 29 0.991897672399360 0.682486562125257 0.994007473474192 1 1 1 + 29 0.161036951929310 0.826164016556659 0.993813411107157 1 1 1 + 29 0.177192704606615 0.668212064971976 0.283344967486647 1 1 1 + 29 0.996997914560273 0.822635308957983 0.268881607139715 1 1 1 + 29 0.997205600448188 0.657527353207148 0.526344237576435 1 1 1 + 29 0.185592545009344 0.829211601632174 0.506426089874682 1 1 1 + 29 0.151244185777806 0.649657077019610 0.774975572530566 1 1 1 + 29 0.999557136611173 0.853632312231432 0.722157892859274 1 1 1 + 29 0.336721977067441 0.015985891936264 0.021502570975170 1 1 1 + 29 0.508732888421494 0.157449204955841 0.963858627571832 1 1 1 + 29 0.508551066116822 0.999785822460364 0.236343351235365 1 1 1 + 29 0.322143575515656 0.164224502328350 0.278419272625658 1 1 1 + 29 0.347126442101649 0.011607479337417 0.493809886190098 1 1 1 + 29 0.514399162973801 0.178229542258212 0.492927532976926 1 1 1 + 29 0.517846101857017 0.994141206547817 0.713818312228115 1 1 1 + 29 0.345320561539744 0.154141497292327 0.744484097907267 1 1 1 + 29 0.325716710062304 0.312028146082704 0.024222402904564 1 1 1 + 29 0.501420256105161 0.492751862458474 0.020572945529674 1 1 1 + 29 0.507117942634257 0.327119548500576 0.218207306735378 1 1 1 + 29 0.331072198661515 0.503923533564303 0.260202355026744 1 1 1 + 29 0.349920484500394 0.338627591562750 0.498132187253055 1 1 1 + 29 0.491980289533039 0.489441922185388 0.509595542009378 1 1 1 + 29 0.504496039804522 0.338849641747538 0.780105759765723 1 1 1 + 29 0.334970851621166 0.492652857013668 0.803059365605864 1 1 1 + 29 0.340522504678545 0.679736981275336 0.036748794606369 1 1 1 + 29 0.509267145507756 0.828310301394444 0.021035160086970 1 1 1 + 29 0.496167417957110 0.667362470266361 0.279118077570731 1 1 1 + 29 0.334246463609323 0.845147287996566 0.267271286756530 1 1 1 + 29 0.340476731675734 0.651411227550830 0.538877723139710 1 1 1 + 29 0.499540885193702 0.837605621725735 0.499261937197994 1 1 1 + 29 0.492812818604869 0.657684582213119 0.781264496460134 1 1 1 + 29 0.353068741405101 0.834878992615875 0.771151774109427 1 1 1 + 29 0.660415690468873 0.003116081486801 0.975502365963393 1 1 1 + 29 0.838377113035280 0.154996717089770 0.002782251604689 1 1 1 + 29 0.815522374806926 0.010871539153768 0.229029346752636 1 1 1 + 29 0.649243749993000 0.163527810252180 0.236490766109515 1 1 1 + 29 0.679214541619683 0.010589536874407 0.486039376239859 1 1 1 + 29 0.822910703167865 0.177839701501016 0.503679204113482 1 1 1 + 29 0.819362182246575 0.989882673414409 0.738098867721856 1 1 1 + 29 0.680989151469420 0.184582734774102 0.755399442594354 1 1 1 + 29 0.682736964454178 0.332553985238198 0.995253825485976 1 1 1 + 29 0.851983232323178 0.499228521312100 0.028046077422491 1 1 1 + 29 0.813804962621192 0.320227917417375 0.255187446755767 1 1 1 + 29 0.658415234591005 0.509558258744274 0.234566448276598 1 1 1 + 29 0.661855973595416 0.350080515373932 0.517456158253747 1 1 1 + 29 0.837777844329437 0.493536132773531 0.472035895566184 1 1 1 + 29 0.834455490561447 0.342183953318458 0.758686196668743 1 1 1 + 29 0.668379984303203 0.515553180909991 0.736415993227898 1 1 1 + 29 0.677487298379425 0.663929935166385 0.985482543918955 1 1 1 + 29 0.830011212515260 0.845259037135662 0.020778436345515 1 1 1 + 29 0.826853684272252 0.675474556526099 0.237582800050860 1 1 1 + 29 0.664856029932275 0.839480347235108 0.271987843636506 1 1 1 + 29 0.676684373343882 0.658527798166153 0.491064991212108 1 1 1 + 29 0.835169821388504 0.818128427482296 0.497141630591971 1 1 1 + 29 0.833298881287023 0.675327773427886 0.767918038579154 1 1 1 + 29 0.663925929872654 0.830993825835692 0.757922661096748 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002350966421413 -0.002180288587712 0.000301841630592 1 1 1 + 29 0.153113673138165 0.174315542179837 -0.018657392092849 1 1 1 + 29 0.156708815406748 -0.016650488885572 0.241779813589986 1 1 1 + 29 0.009665249383625 0.167574458487253 0.263558612450346 1 1 1 + 29 -0.026573664884567 -0.001233043373845 0.476207313198731 1 1 1 + 29 0.162950103758279 0.151858947329302 0.502152793683310 1 1 1 + 29 0.177713223850392 -0.010657309871831 0.734319006033807 1 1 1 + 29 0.004396664254104 0.160496857839970 0.728476218144590 1 1 1 + 29 -0.006524867484218 0.312289543541000 0.020410573139615 1 1 1 + 29 0.146269223339516 0.479687327852959 0.026433515221567 1 1 1 + 29 0.170382435139955 0.336256100020777 0.293194461723437 1 1 1 + 29 0.008194954396010 0.514748633111748 0.267648768239861 1 1 1 + 29 0.001071595444007 0.333236663196900 0.506665360291973 1 1 1 + 29 0.161613516623029 0.499995313792439 0.535513731280087 1 1 1 + 29 0.193053460182326 0.331591028460157 0.735725083067194 1 1 1 + 29 -0.011146505787859 0.487154474579938 0.765601709279308 1 1 1 + 29 -0.008102327600640 0.682486562125256 -0.005992526525807 1 1 1 + 29 0.161036951929311 0.826164016556658 -0.006186588892844 1 1 1 + 29 0.177192704606615 0.668212064971976 0.283344967486648 1 1 1 + 29 -0.003002085439727 0.822635308957983 0.268881607139714 1 1 1 + 29 -0.002794399551812 0.657527353207147 0.526344237576435 1 1 1 + 29 0.185592545009344 0.829211601632173 0.506426089874682 1 1 1 + 29 0.151244185777806 0.649657077019611 0.774975572530566 1 1 1 + 29 -0.000442863388827 0.853632312231431 0.722157892859274 1 1 1 + 29 0.336721977067441 0.015985891936264 0.021502570975170 1 1 1 + 29 0.508732888421495 0.157449204955841 -0.036141372428168 1 1 1 + 29 0.508551066116821 -0.000214177539636 0.236343351235365 1 1 1 + 29 0.322143575515656 0.164224502328350 0.278419272625658 1 1 1 + 29 0.347126442101648 0.011607479337418 0.493809886190098 1 1 1 + 29 0.514399162973802 0.178229542258212 0.492927532976927 1 1 1 + 29 0.517846101857017 -0.005858793452183 0.713818312228116 1 1 1 + 29 0.345320561539744 0.154141497292327 0.744484097907268 1 1 1 + 29 0.325716710062305 0.312028146082704 0.024222402904564 1 1 1 + 29 0.501420256105160 0.492751862458473 0.020572945529674 1 1 1 + 29 0.507117942634257 0.327119548500577 0.218207306735378 1 1 1 + 29 0.331072198661516 0.503923533564303 0.260202355026743 1 1 1 + 29 0.349920484500394 0.338627591562749 0.498132187253055 1 1 1 + 29 0.491980289533039 0.489441922185387 0.509595542009378 1 1 1 + 29 0.504496039804522 0.338849641747538 0.780105759765723 1 1 1 + 29 0.334970851621166 0.492652857013668 0.803059365605864 1 1 1 + 29 0.340522504678544 0.679736981275336 0.036748794606370 1 1 1 + 29 0.509267145507756 0.828310301394443 0.021035160086970 1 1 1 + 29 0.496167417957111 0.667362470266361 0.279118077570731 1 1 1 + 29 0.334246463609324 0.845147287996567 0.267271286756529 1 1 1 + 29 0.340476731675734 0.651411227550830 0.538877723139710 1 1 1 + 29 0.499540885193703 0.837605621725735 0.499261937197995 1 1 1 + 29 0.492812818604869 0.657684582213119 0.781264496460133 1 1 1 + 29 0.353068741405101 0.834878992615874 0.771151774109427 1 1 1 + 29 0.660415690468872 0.003116081486800 -0.024497634036607 1 1 1 + 29 0.838377113035280 0.154996717089770 0.002782251604689 1 1 1 + 29 0.815522374806927 0.010871539153768 0.229029346752636 1 1 1 + 29 0.649243749993001 0.163527810252179 0.236490766109515 1 1 1 + 29 0.679214541619683 0.010589536874406 0.486039376239860 1 1 1 + 29 0.822910703167865 0.177839701501015 0.503679204113482 1 1 1 + 29 0.819362182246577 -0.010117326585590 0.738098867721856 1 1 1 + 29 0.680989151469421 0.184582734774102 0.755399442594354 1 1 1 + 29 0.682736964454179 0.332553985238199 -0.004746174514024 1 1 1 + 29 0.851983232323178 0.499228521312100 0.028046077422490 1 1 1 + 29 0.813804962621193 0.320227917417376 0.255187446755767 1 1 1 + 29 0.658415234591005 0.509558258744274 0.234566448276598 1 1 1 + 29 0.661855973595416 0.350080515373932 0.517456158253746 1 1 1 + 29 0.837777844329436 0.493536132773530 0.472035895566183 1 1 1 + 29 0.834455490561447 0.342183953318458 0.758686196668743 1 1 1 + 29 0.668379984303204 0.515553180909992 0.736415993227898 1 1 1 + 29 0.677487298379425 0.663929935166385 -0.014517456081044 1 1 1 + 29 0.830011212515260 0.845259037135662 0.020778436345515 1 1 1 + 29 0.826853684272252 0.675474556526100 0.237582800050860 1 1 1 + 29 0.664856029932274 0.839480347235108 0.271987843636505 1 1 1 + 29 0.676684373343881 0.658527798166152 0.491064991212108 1 1 1 + 29 0.835169821388503 0.818128427482296 0.497141630591971 1 1 1 + 29 0.833298881287023 0.675327773427886 0.767918038579154 1 1 1 + 29 0.663925929872655 0.830993825835692 0.757922661096747 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.291693236383603 0.040888822618370 0.223873873172082 + 29 -0.844810185075534 1.091697847331969 -0.387044983827736 + 29 -0.261984978290827 -0.792443882693053 -0.511922016402187 + 29 0.664186259834521 0.274195838703272 0.305733943629051 + 29 -0.610792141346502 -0.374867697920328 -0.196112352044353 + 29 -0.176134177174864 -0.145332770569830 -0.317658213869529 + 29 0.052692846928972 -0.519881048442914 -0.881347161311764 + 29 0.746314819977314 0.166173076633119 -0.651171936315780 + 29 0.290491588910479 -1.177954893810418 0.469603879828290 + 29 -0.936463376967084 -0.453212566501443 0.744895039649901 + 29 0.139168495829248 0.025888565375888 0.826376827350678 + 29 0.062050981097348 0.402253017861472 -0.001966053496414 + 29 0.257300421289519 0.024084923135258 -0.031468444536787 + 29 -0.594602638184794 -0.089135632829437 0.795444082783759 + 29 1.117387453997349 0.690544167223308 -0.493238503125163 + 29 -0.599243703952697 -0.508969990065310 0.064414945350208 + 29 -0.205232829164653 0.553183104151922 -0.551796764204930 + 29 -0.433931588934616 -0.431497116638753 -0.076148137366910 + 29 0.348200727491446 0.032482086480794 0.561991950824841 + 29 -0.555248598617259 -0.010317865884693 0.421221134376424 + 29 -0.076046688724963 -0.543317537182415 0.263790767095275 + 29 0.524246974366219 -0.047973316761633 -0.651763669353241 + 29 -1.074450857566452 -0.590279828287138 -0.035198440056302 + 29 -0.294063974060445 1.012550494574458 -0.910343020874631 + 29 0.515196172945703 0.640008199291665 0.626017049364960 + 29 0.410982625944298 -0.361046548510709 -1.049488338088081 + 29 0.549046766722389 -0.255753420095232 -0.702054425297974 + 29 -0.599839633898114 -0.267141838275726 0.963490963130945 + 29 0.303211599360638 0.974766809507290 -0.272508097415241 + 29 0.418761818587749 0.190625513726172 -0.557667689711465 + 29 0.479752225631201 -0.910864712565666 -0.985405547244973 + 29 0.477853984117106 -0.642462535675269 0.043174276410743 + 29 -0.114574766976157 -0.533580605791109 0.433423782937156 + 29 0.185789268912989 -0.975255608445576 0.443747478808140 + 29 0.368665130640158 0.094606133803027 -1.128865596281140 + 29 0.053944622752933 0.444436778733789 0.251002305187154 + 29 0.435646146018248 0.722757140017587 -0.322104585826935 + 29 -0.845745555638690 -0.952317978365644 -0.006679060661932 + 29 0.283547573032616 0.059602706695793 0.810340548101037 + 29 0.451050931921213 -0.569325505831071 0.472314906442803 + 29 0.678486125938531 0.682232468579984 0.736369428935600 + 29 0.062708298614541 -0.130982913263478 0.259375114252559 + 29 -0.158127199441814 -0.028128365448384 0.395824054631921 + 29 -0.344744893891333 0.390130605357373 0.738051922976512 + 29 0.617544590958596 -0.597857878871486 0.198830336306590 + 29 -0.176661298511137 0.713826076649764 -0.105642134806035 + 29 -0.614166682501444 -0.258910207206438 0.435950964702950 + 29 0.807742300390217 -0.165108732689372 0.174117674447711 + 29 -0.324603083797084 0.274388254012975 -0.547227098843716 + 29 0.187598700792554 -0.643192648289598 0.743285557055204 + 29 -0.877832819806693 0.256798756136069 -0.886644876562772 + 29 -1.133733839484800 -0.308855913586157 0.322281569250132 + 29 0.635892397989302 0.428670502641789 -0.392363069465501 + 29 -0.626321150750235 0.160509479413319 0.154071173562767 + 29 -0.782699325894202 -0.733272155295476 -0.370894401035460 + 29 0.624274429923838 1.056498856474646 0.517529688754264 + 29 0.584706137168058 -0.653778127492530 -0.282781890292294 + 29 0.759443213921228 0.228106408876334 0.300867535214163 + 29 -0.853074692888447 -0.436043691832321 0.097015749494462 + 29 -0.794293855031116 0.700545655173418 -0.736845095202482 + 29 -0.201634509648489 0.475682791342314 0.680192503262979 + 29 0.399928121944134 -0.300446539301576 -0.751940019429333 + 29 -0.188716870670696 0.284451200322818 0.350012844548146 + 29 -0.222441655764444 0.828240053067547 -0.778696583393842 + 29 0.739875409993916 -0.078853293590861 -0.982201855402318 + 29 0.170913902557673 0.323422172536743 0.904706151463577 + 29 -0.306610453508273 0.702863633393329 -0.438332167074962 + 29 -0.146133336770861 0.566396832581343 0.642083483402060 + 29 0.632575460956344 -0.417613092044612 -0.462548004937838 + 29 0.608575994188471 -0.635434371430386 -0.336836173790260 + 29 -0.443588446481017 0.280610590194533 0.726193507697051 + 29 0.067664883896760 0.707104421870308 0.694385645124014 + Velocity (bohr/fs) + 29 0.001157609465649 -0.000221022731535 -0.002409282133641 + 29 -0.000676010038142 -0.003598569462328 -0.000910792506814 + 29 0.000448025936351 -0.001277769719448 -0.000487490835532 + 29 -0.001230552912841 0.001421738271994 -0.000393811648184 + 29 -0.003993451439790 -0.000061306910222 -0.001055483657999 + 29 0.001224530534247 -0.002504796504228 0.002520698243878 + 29 0.001065192466429 -0.000569653861444 0.001700474175623 + 29 -0.002219451970122 -0.002966908875911 0.000078017009012 + 29 -0.001940162357466 -0.001091090410961 0.002327999548778 + 29 -0.000523608376268 -0.002240937707233 0.000484019226510 + 29 -0.002199362547554 0.000660277005267 0.003503526687405 + 29 0.000765212063337 0.001078218864274 0.002700295152888 + 29 -0.000873868263736 -0.000789366775415 -0.001131486276116 + 29 0.001564969852109 0.001706880878335 0.002887965384558 + 29 0.002099875901892 -0.003054122577531 0.000078762273204 + 29 0.000979002317292 0.000578195564497 0.002910112545536 + 29 -0.001515336062148 0.000581537344053 0.001791104396619 + 29 0.001119977778389 0.001079744131509 -0.000036971935718 + 29 0.000968538364284 0.000798901462359 0.002558939436622 + 29 0.002412895534569 -0.002656401379363 0.000998466016819 + 29 0.000537749796373 -0.000309844597585 0.003090392036632 + 29 0.001293505371134 -0.001701608503502 0.004057987640527 + 29 0.001376648181455 -0.002431933064975 0.002867042564766 + 29 0.001577603754033 0.001627716535002 -0.000548075413806 + 29 -0.001771191559651 0.000102809042336 0.001492167772257 + 29 -0.000975476370225 0.000504258565676 -0.001174375347669 + 29 -0.001240992256596 0.003523061591501 0.001474531195708 + 29 0.000863430999158 -0.001415704590509 0.001282897536806 + 29 0.002363215849374 0.000921993670244 -0.000868739583268 + 29 0.000154612300328 0.001378745378351 0.001530202419680 + 29 0.001702624296422 0.002628239793738 -0.002041972810758 + 29 0.001482589334022 0.000609960335605 -0.002246421768550 + 29 0.000269670445461 -0.001668523966665 0.000929411602288 + 29 -0.000671672656412 0.001941037641834 0.000999359723212 + 29 -0.000416922496794 -0.001839198843472 -0.000247942449011 + 29 -0.000419800511911 -0.000556840232194 -0.000490612646940 + 29 0.002341783015092 -0.003044378777860 0.002146627626145 + 29 0.002010063865163 0.002704871260455 -0.000233853562011 + 29 -0.001236284956023 -0.000514950808041 0.003403562270630 + 29 -0.002788121909759 0.000067056615560 0.007400026186080 + 29 -0.002261761734125 -0.000001865025864 0.002685780938426 + 29 0.001255413605482 -0.001297905740499 0.000495189200744 + 29 0.001282679139866 -0.000345598415506 0.003662699975271 + 29 0.000378449251695 0.001228835425822 -0.001578170466511 + 29 -0.001529624900361 -0.000797320337757 0.005639675475672 + 29 0.002087793006444 -0.002755426299861 0.001612357711029 + 29 0.002067054152477 0.000141533363341 0.002872305003605 + 29 0.001106122472424 0.000457329127347 0.003125490167191 + 29 0.001331214278536 -0.000411733184951 -0.000691063844312 + 29 0.001206852142515 -0.000980099023592 -0.003432378012653 + 29 -0.001743292233949 0.001144638514381 0.001033266527125 + 29 0.000813630081730 -0.000307827400692 -0.002846689444692 + 29 0.000543837548209 0.000516405311037 -0.000640618236104 + 29 -0.000837478240950 0.003120718053803 0.000108336064616 + 29 0.001104936625028 0.001725592687041 -0.000239091157176 + 29 0.002512615259943 -0.000068907856834 -0.002865474860999 + 29 0.001129067049757 0.003755487156104 -0.000791541733598 + 29 0.000715937475948 -0.000148316281320 0.003486828722398 + 29 -0.000478745588608 -0.000754434056412 0.002667466012346 + 29 0.001764651151333 -0.000425608270575 0.000915670377714 + 29 0.001788473510888 0.001785490197369 -0.001370371041372 + 29 -0.001194494551649 -0.000958641064156 -0.002378425478684 + 29 -0.001169687333431 -0.000675556875080 0.000010364175130 + 29 0.002132350003442 0.000542028919066 0.002170263411197 + 29 -0.001278821516166 -0.000319681310675 0.002052534772235 + 29 -0.002161379437697 0.002221080610134 -0.000653072970959 + 29 -0.000498218656542 -0.001832695191074 -0.000822329382245 + 29 0.002236256002560 -0.002053476874881 0.001092461403129 + 29 -0.001448397394022 0.000692031471417 0.000173987802551 + 29 -0.003723096575659 0.000016703050126 0.000625403773647 + 29 0.002158054896306 0.000361135079088 -0.000310844025532 + 29 -0.001509545625325 -0.005041057840517 -0.002714197563814 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459089E+06 + 29 0.1661681479E+03 -0.1678838003E+04 0.1899636930E+02 + 29 0.1662742255E+03 -0.1678812995E+04 0.1899930031E+02 + 29 0.1661918352E+03 -0.1678704160E+04 0.1899895073E+02 + 29 0.1662182998E+03 -0.1678390967E+04 0.1900177174E+02 + 29 0.1662448002E+03 -0.1678500220E+04 0.1900081381E+02 + 29 0.1663040318E+03 -0.1678116144E+04 0.1900487718E+02 + 29 0.1661921728E+03 -0.1678659181E+04 0.1900367494E+02 + 29 0.1662115433E+03 -0.1679139192E+04 0.1899148981E+02 + 29 0.1663327449E+03 -0.1678586821E+04 0.1900047503E+02 + 29 0.1662176953E+03 -0.1679298722E+04 0.1899305618E+02 + 29 0.1662306562E+03 -0.1678277687E+04 0.1900242126E+02 + 29 0.1663197515E+03 -0.1678501416E+04 0.1900285465E+02 + 29 0.1661882305E+03 -0.1678401087E+04 0.1899951657E+02 + 29 0.1663049479E+03 -0.1678169085E+04 0.1900403528E+02 + 29 0.1662881172E+03 -0.1678843793E+04 0.1899664112E+02 + 29 0.1662746152E+03 -0.1678352609E+04 0.1900247945E+02 + 29 0.1663043514E+03 -0.1678464013E+04 0.1900127534E+02 + 29 0.1661390685E+03 -0.1678747023E+04 0.1900234618E+02 + 29 0.1662130874E+03 -0.1678762760E+04 0.1899658788E+02 + 29 0.1662386403E+03 -0.1678626645E+04 0.1899538730E+02 + 29 0.1662266800E+03 -0.1678440793E+04 0.1899894134E+02 + 29 0.1662867616E+03 -0.1678939838E+04 0.1899582195E+02 + 29 0.1662479941E+03 -0.1678881731E+04 0.1899953143E+02 + 29 0.1662198148E+03 -0.1678592487E+04 0.1899951281E+02 + 29 0.1661919879E+03 -0.1679267457E+04 0.1899089132E+02 + 29 0.1663324625E+03 -0.1678027989E+04 0.1900622393E+02 + 29 0.1662717950E+03 -0.1678192585E+04 0.1899929040E+02 + 29 0.1663439395E+03 -0.1678602759E+04 0.1899987806E+02 + 29 0.1663437363E+03 -0.1677914203E+04 0.1900806183E+02 + 29 0.1661588952E+03 -0.1678723042E+04 0.1899438758E+02 + 29 0.1663272472E+03 -0.1678191996E+04 0.1900298959E+02 + 29 0.1661754248E+03 -0.1678508365E+04 0.1900092130E+02 + 29 0.1661630933E+03 -0.1678620785E+04 0.1900066555E+02 + 29 0.1663788906E+03 -0.1678076328E+04 0.1900963370E+02 + 29 0.1662752442E+03 -0.1678545787E+04 0.1899589686E+02 + 29 0.1661848305E+03 -0.1678674031E+04 0.1899553325E+02 + 29 0.1663532467E+03 -0.1678579509E+04 0.1899839476E+02 + 29 0.1663520016E+03 -0.1678466704E+04 0.1900235073E+02 + 29 0.1662152163E+03 -0.1678556246E+04 0.1899483726E+02 + 29 0.1662171926E+03 -0.1678529058E+04 0.1900010444E+02 + 29 0.1662287250E+03 -0.1678486861E+04 0.1900396792E+02 + 29 0.1662137942E+03 -0.1678537332E+04 0.1899774083E+02 + 29 0.1662078189E+03 -0.1678485266E+04 0.1899764376E+02 + 29 0.1662975915E+03 -0.1678231764E+04 0.1900303597E+02 + 29 0.1662091759E+03 -0.1678753977E+04 0.1899715595E+02 + 29 0.1662691070E+03 -0.1678463026E+04 0.1900052684E+02 + 29 0.1662369252E+03 -0.1678355760E+04 0.1900174584E+02 + 29 0.1661588597E+03 -0.1679046421E+04 0.1899372416E+02 + 29 0.1662891476E+03 -0.1677913483E+04 0.1900352832E+02 + 29 0.1662907179E+03 -0.1678430231E+04 0.1899931598E+02 + 29 0.1664109311E+03 -0.1678271237E+04 0.1900103757E+02 + 29 0.1663715927E+03 -0.1677937886E+04 0.1900520507E+02 + 29 0.1663296976E+03 -0.1678225835E+04 0.1900011726E+02 + 29 0.1662215703E+03 -0.1678394772E+04 0.1900044067E+02 + 29 0.1661994824E+03 -0.1678437582E+04 0.1899971939E+02 + 29 0.1663116440E+03 -0.1678024651E+04 0.1900421312E+02 + 29 0.1662934042E+03 -0.1678191856E+04 0.1900085306E+02 + 29 0.1661632449E+03 -0.1678547352E+04 0.1899799243E+02 + 29 0.1662424412E+03 -0.1678751956E+04 0.1899818707E+02 + 29 0.1662021347E+03 -0.1678413960E+04 0.1900220398E+02 + 29 0.1662371281E+03 -0.1678377764E+04 0.1899957681E+02 + 29 0.1662087661E+03 -0.1678703030E+04 0.1899563734E+02 + 29 0.1662647379E+03 -0.1678174075E+04 0.1900607354E+02 + 29 0.1662563001E+03 -0.1678701579E+04 0.1899694495E+02 + 29 0.1662981000E+03 -0.1678300920E+04 0.1900146220E+02 + 29 0.1662528545E+03 -0.1678490475E+04 0.1899714162E+02 + 29 0.1662821506E+03 -0.1677849253E+04 0.1900679170E+02 + 29 0.1662298493E+03 -0.1678315461E+04 0.1899888784E+02 + 29 0.1662291498E+03 -0.1678522275E+04 0.1899895141E+02 + 29 0.1662775945E+03 -0.1677960316E+04 0.1900560220E+02 + 29 0.1662972455E+03 -0.1678584364E+04 0.1899860464E+02 + 29 0.1662073757E+03 -0.1678492692E+04 0.1899773906E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6300000000E+02, Etot,Ep,Ek (eV) = -0.3576749023E+06 -0.3576756099E+06 0.7075729711E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6300000000E+02 0.76028E+02 0.50000E+03 0.49142E+03 0.10000E+03 0.30959E+05 + TOTAL MOMENTUM + 0.87463E+00 -0.81932E+00 0.36728E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1333948098E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717403E+03 -0.290901E+01 0.489745E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.290898E+01 0.718426E+03 -0.255398E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.489720E+00 -0.255411E+00 0.717995E+03 + Pressure Internal(Hartree/bohr^3) + -0.4570500813E-02 0.1853290316E-04 -0.3120035924E-05 + 0.1853290316E-04 -0.4577018455E-02 0.1627153552E-05 + -0.3120035924E-05 0.1627153552E-05 -0.4574268174E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997707540516619 0.997808644118889 0.000123206657825 1 1 1 + 29 0.153086600817489 0.174132373919301 0.981280021891233 1 1 1 + 29 0.156732501037735 0.983292718829283 0.241749509739544 1 1 1 + 29 0.009600581206890 0.167641895194589 0.263526592302051 1 1 1 + 29 0.973235801637308 0.998766585685960 0.476132138667727 1 1 1 + 29 0.163011067583093 0.151737778196625 0.502340564091724 1 1 1 + 29 0.177764816039257 0.989318535242556 0.734452668980778 1 1 1 + 29 0.004283183352854 0.160350969876698 0.728488752410239 1 1 1 + 29 0.993378460805785 0.312244551536214 0.020575991444313 1 1 1 + 29 0.146250225704231 0.479581181341534 0.026461122979075 1 1 1 + 29 0.170274177033095 0.336288127621875 0.293442154116482 1 1 1 + 29 0.008231848053128 0.514798417955312 0.267846370682821 1 1 1 + 29 0.001027169830492 0.333197989335402 0.506582898781443 1 1 1 + 29 0.161694011499877 0.500079198856074 0.535716707014112 1 1 1 + 29 0.193148084305714 0.331437221804938 0.735736016371698 1 1 1 + 29 0.988905437845976 0.487186235892113 0.765813968337070 1 1 1 + 29 0.991825188039740 0.682511063971208 0.994144313457318 1 1 1 + 29 0.161094617164289 0.826219702169601 0.993811504054945 1 1 1 + 29 0.177237516927078 0.668250808639983 0.283526315337042 1 1 1 + 29 0.997119496499368 0.822505800989501 0.268950250024741 1 1 1 + 29 0.997232363472865 0.657516035674405 0.526567597866653 1 1 1 + 29 0.185651979083125 0.829128931893741 0.506729846618840 1 1 1 + 29 0.151318847514671 0.649542571542083 0.775185724307180 1 1 1 + 29 0.999636147566020 0.853704636892403 0.722127332342761 1 1 1 + 29 0.336631977536516 0.015986434523026 0.021605191528837 1 1 1 + 29 0.508682432380042 0.157476325888237 0.963783698953378 1 1 1 + 29 0.508486693317117 0.999959465723471 0.236458602445600 1 1 1 + 29 0.322189885709714 0.164157310651467 0.278503043305564 1 1 1 + 29 0.347239601606646 0.011645642659189 0.493749176605416 1 1 1 + 29 0.514403778640989 0.178295465760558 0.493045344183095 1 1 1 + 29 0.517925803812753 0.994275778142469 0.713679229375814 1 1 1 + 29 0.345389543387946 0.154175740964938 0.744319273634408 1 1 1 + 29 0.325730665334081 0.311950483711972 0.024285865135612 1 1 1 + 29 0.501386193385434 0.492853362094993 0.020641417681583 1 1 1 + 29 0.507095028742243 0.327029170697509 0.218200997686487 1 1 1 + 29 0.331051343691416 0.503893264939168 0.260163825613883 1 1 1 + 29 0.350031673033442 0.338474035104149 0.498292633350702 1 1 1 + 29 0.492084251254873 0.489580521567818 0.509578500848390 1 1 1 + 29 0.504433751975095 0.338824105777402 0.780346305812314 1 1 1 + 29 0.334831694173147 0.492660106584746 0.803595878007456 1 1 1 + 29 0.340407433890787 0.679732122759764 0.036937595645096 1 1 1 + 29 0.509327946752501 0.828247904483234 0.021068674481673 1 1 1 + 29 0.496231092453317 0.667345808435101 0.279381929893681 1 1 1 + 29 0.334267333606611 0.845204504675208 0.267148074879764 1 1 1 + 29 0.340397800614755 0.651376511938271 0.539288296597262 1 1 1 + 29 0.499643962909367 0.837466222868890 0.499381021514688 1 1 1 + 29 0.492917942023720 0.657693295555770 0.781470094601662 1 1 1 + 29 0.353117053777520 0.834902455074164 0.771378642518737 1 1 1 + 29 0.660482895881507 0.003094079551438 0.975457536658089 1 1 1 + 29 0.838434672684848 0.154953402282967 0.002523311651573 1 1 1 + 29 0.815443470901463 0.010925580423558 0.229114245341867 1 1 1 + 29 0.649291361812914 0.163514952667225 0.236279094312464 1 1 1 + 29 0.679236626473577 0.010611731671925 0.485996614744524 1 1 1 + 29 0.822874227545969 0.177990809418105 0.503685516105574 1 1 1 + 29 0.819421551008821 0.989971972564857 0.738085261107744 1 1 1 + 29 0.681107355089892 0.184571990461162 0.755184349626684 1 1 1 + 29 0.682787954679018 0.332741747745538 0.995198872195471 1 1 1 + 29 0.852012848873200 0.499219692358029 0.028298056520046 1 1 1 + 29 0.813787570674232 0.320194163029815 0.255381609526757 1 1 1 + 29 0.658506865453731 0.509532601928514 0.234641172067895 1 1 1 + 29 0.661944624931007 0.350164287991439 0.517348757651164 1 1 1 + 29 0.837716781764622 0.493491469533228 0.471869747081666 1 1 1 + 29 0.834399751636558 0.342149011661529 0.758683286109713 1 1 1 + 29 0.668485555442550 0.515573833385204 0.736582954863025 1 1 1 + 29 0.677419746718751 0.663914892052545 0.985643024481950 1 1 1 + 29 0.829904585394620 0.845365122005841 0.020721167370902 1 1 1 + 29 0.826831523652044 0.675380245381913 0.237527224525693 1 1 1 + 29 0.664966136384462 0.839376219942620 0.272061049080044 1 1 1 + 29 0.676609299547599 0.658564474013461 0.491082570507801 1 1 1 + 29 0.834983954782615 0.818133682769363 0.497190922462580 1 1 1 + 29 0.833407251724618 0.675343428760087 0.767887681861594 1 1 1 + 29 0.663851820923673 0.830742980145581 0.757716783315815 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002292459483382 -0.002191355881111 0.000123206657825 1 1 1 + 29 0.153086600817489 0.174132373919301 -0.018719978108766 1 1 1 + 29 0.156732501037736 -0.016707281170717 0.241749509739544 1 1 1 + 29 0.009600581206890 0.167641895194589 0.263526592302052 1 1 1 + 29 -0.026764198362692 -0.001233414314041 0.476132138667726 1 1 1 + 29 0.163011067583093 0.151737778196625 0.502340564091725 1 1 1 + 29 0.177764816039256 -0.010681464757444 0.734452668980780 1 1 1 + 29 0.004283183352854 0.160350969876699 0.728488752410239 1 1 1 + 29 -0.006621539194214 0.312244551536215 0.020575991444313 1 1 1 + 29 0.146250225704231 0.479581181341535 0.026461122979076 1 1 1 + 29 0.170274177033094 0.336288127621875 0.293442154116482 1 1 1 + 29 0.008231848053129 0.514798417955312 0.267846370682822 1 1 1 + 29 0.001027169830492 0.333197989335402 0.506582898781443 1 1 1 + 29 0.161694011499877 0.500079198856074 0.535716707014112 1 1 1 + 29 0.193148084305715 0.331437221804937 0.735736016371698 1 1 1 + 29 -0.011094562154023 0.487186235892112 0.765813968337071 1 1 1 + 29 -0.008174811960260 0.682511063971207 -0.005855686542682 1 1 1 + 29 0.161094617164289 0.826219702169601 -0.006188495945055 1 1 1 + 29 0.177237516927078 0.668250808639983 0.283526315337042 1 1 1 + 29 -0.002880503500632 0.822505800989501 0.268950250024740 1 1 1 + 29 -0.002767636527135 0.657516035674405 0.526567597866653 1 1 1 + 29 0.185651979083125 0.829128931893740 0.506729846618840 1 1 1 + 29 0.151318847514670 0.649542571542084 0.775185724307180 1 1 1 + 29 -0.000363852433979 0.853704636892403 0.722127332342761 1 1 1 + 29 0.336631977536516 0.015986434523026 0.021605191528837 1 1 1 + 29 0.508682432380042 0.157476325888237 -0.036216301046621 1 1 1 + 29 0.508486693317116 -0.000040534276529 0.236458602445600 1 1 1 + 29 0.322189885709714 0.164157310651467 0.278503043305563 1 1 1 + 29 0.347239601606646 0.011645642659190 0.493749176605416 1 1 1 + 29 0.514403778640990 0.178295465760558 0.493045344183095 1 1 1 + 29 0.517925803812753 -0.005724221857531 0.713679229375815 1 1 1 + 29 0.345389543387946 0.154175740964937 0.744319273634409 1 1 1 + 29 0.325730665334082 0.311950483711972 0.024285865135612 1 1 1 + 29 0.501386193385434 0.492853362094992 0.020641417681583 1 1 1 + 29 0.507095028742243 0.327029170697509 0.218200997686487 1 1 1 + 29 0.331051343691416 0.503893264939168 0.260163825613882 1 1 1 + 29 0.350031673033442 0.338474035104148 0.498292633350702 1 1 1 + 29 0.492084251254873 0.489580521567817 0.509578500848390 1 1 1 + 29 0.504433751975095 0.338824105777402 0.780346305812314 1 1 1 + 29 0.334831694173147 0.492660106584745 0.803595878007456 1 1 1 + 29 0.340407433890786 0.679732122759765 0.036937595645096 1 1 1 + 29 0.509327946752501 0.828247904483233 0.021068674481673 1 1 1 + 29 0.496231092453318 0.667345808435100 0.279381929893681 1 1 1 + 29 0.334267333606612 0.845204504675209 0.267148074879763 1 1 1 + 29 0.340397800614755 0.651376511938271 0.539288296597263 1 1 1 + 29 0.499643962909368 0.837466222868890 0.499381021514688 1 1 1 + 29 0.492917942023720 0.657693295555770 0.781470094601661 1 1 1 + 29 0.353117053777519 0.834902455074164 0.771378642518737 1 1 1 + 29 0.660482895881506 0.003094079551437 -0.024542463341911 1 1 1 + 29 0.838434672684848 0.154953402282967 0.002523311651573 1 1 1 + 29 0.815443470901463 0.010925580423558 0.229114245341867 1 1 1 + 29 0.649291361812915 0.163514952667224 0.236279094312463 1 1 1 + 29 0.679236626473576 0.010611731671924 0.485996614744525 1 1 1 + 29 0.822874227545969 0.177990809418105 0.503685516105574 1 1 1 + 29 0.819421551008823 -0.010028027435143 0.738085261107744 1 1 1 + 29 0.681107355089892 0.184571990461162 0.755184349626684 1 1 1 + 29 0.682787954679019 0.332741747745539 -0.004801127804530 1 1 1 + 29 0.852012848873201 0.499219692358029 0.028298056520046 1 1 1 + 29 0.813787570674233 0.320194163029816 0.255381609526756 1 1 1 + 29 0.658506865453731 0.509532601928514 0.234641172067895 1 1 1 + 29 0.661944624931007 0.350164287991439 0.517348757651164 1 1 1 + 29 0.837716781764621 0.493491469533227 0.471869747081665 1 1 1 + 29 0.834399751636558 0.342149011661529 0.758683286109713 1 1 1 + 29 0.668485555442551 0.515573833385205 0.736582954863025 1 1 1 + 29 0.677419746718751 0.663914892052545 -0.014356975518049 1 1 1 + 29 0.829904585394620 0.845365122005841 0.020721167370902 1 1 1 + 29 0.826831523652044 0.675380245381913 0.237527224525694 1 1 1 + 29 0.664966136384460 0.839376219942620 0.272061049080044 1 1 1 + 29 0.676609299547598 0.658564474013460 0.491082570507801 1 1 1 + 29 0.834983954782615 0.818133682769363 0.497190922462581 1 1 1 + 29 0.833407251724619 0.675343428760087 0.767887681861594 1 1 1 + 29 0.663851820923673 0.830742980145582 0.757716783315814 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.285059440363060 0.044317454892071 0.212857568447796 + 29 -0.843466499978649 1.078389676357868 -0.388456038060691 + 29 -0.252834697150407 -0.794952248880766 -0.520451874112038 + 29 0.655299930965565 0.286927419771956 0.297729023739287 + 29 -0.617535691583636 -0.374275682305930 -0.191525076181619 + 29 -0.166695066104762 -0.149416876314288 -0.305230388641273 + 29 0.048410795515615 -0.523812544087328 -0.879081925878424 + 29 0.743016586432542 0.160074077615286 -0.647277304257259 + 29 0.280300210716208 -1.180121326316485 0.476277455943047 + 29 -0.932162889918586 -0.450834099817794 0.735928511958355 + 29 0.122706932553596 0.030597978385977 0.827560497724193 + 29 0.056622198336508 0.400862155414292 0.001625715675124 + 29 0.255069710842611 0.017181646286405 -0.047083295341171 + 29 -0.588123831584889 -0.073698493936894 0.795951244546918 + 29 1.122376010193767 0.681568818450908 -0.490166537912080 + 29 -0.589683133414207 -0.497962074618860 0.070246085960966 + 29 -0.213569863210081 0.549763957740748 -0.545778516056343 + 29 -0.428639207044911 -0.423722670285686 -0.075426378310683 + 29 0.346687203290044 0.035263294835251 0.560045581504454 + 29 -0.541240689264595 -0.016419316997370 0.414940316762781 + 29 -0.073043546466862 -0.545326868213613 0.267501521020405 + 29 0.517840276317411 -0.054554668207987 -0.641632271146419 + 29 -1.068390104571228 -0.599524060359080 -0.040507547626525 + 29 -0.285218033596824 1.015278347763378 -0.904912547450601 + 29 0.508208173774011 0.634669770841194 0.634955914943935 + 29 0.400614209329357 -0.350845797498664 -1.051053864643885 + 29 0.537431109484897 -0.237340120739930 -0.692549230033205 + 29 -0.591752027953795 -0.278396024029762 0.967037081374048 + 29 0.307264124791771 0.988269699288773 -0.280107672503106 + 29 0.404248197062026 0.190526776310173 -0.546254311027986 + 29 0.476964979042474 -0.896223732247006 -0.989799205645923 + 29 0.479310956230768 -0.636201015050925 0.033369425674567 + 29 -0.105695311389367 -0.528372170444264 0.428314458501349 + 29 0.177122287389701 -0.967479188098593 0.432438442148380 + 29 0.364217207899333 0.086496481183899 -1.123841090358724 + 29 0.052466423596055 0.446798408199655 0.238559943647578 + 29 0.433649499743240 0.699222566108380 -0.312307787554182 + 29 -0.834040239690248 -0.933487789237759 -0.013499434705514 + 29 0.275758124296814 0.048845115509327 0.823014360354284 + 29 0.443738191367125 -0.571042807449522 0.483423778287624 + 29 0.664983750702056 0.680493744143243 0.740193025236086 + 29 0.062050026276252 -0.139299913449400 0.248018599779058 + 29 -0.143045625508732 -0.028709657273366 0.409596541486067 + 29 -0.345507330472505 0.393261980557749 0.723504577693911 + 29 0.607481229693924 -0.595773236287788 0.206308561952107 + 29 -0.165256092738459 0.701390618783852 -0.102619577383407 + 29 -0.600088587835370 -0.254052260006570 0.441557967777696 + 29 0.802643080674024 -0.167025653909264 0.178310526503485 + 29 -0.311083465520167 0.274576746384265 -0.541066685185108 + 29 0.193347751327625 -0.643163733344535 0.730703138074790 + 29 -0.886163505870763 0.253890430727357 -0.872822524343220 + 29 -1.127833224165186 -0.314020052629387 0.316710868875093 + 29 0.635313572936026 0.426600388908417 -0.392983264821694 + 29 -0.629495644088448 0.175380215161772 0.155764112398737 + 29 -0.773110681560270 -0.720016489783859 -0.369924977640291 + 29 0.641279264068600 1.051710238573899 0.499430299469750 + 29 0.585999807917563 -0.640883511753512 -0.283698948352908 + 29 0.755268051793252 0.231148615582458 0.308844620641833 + 29 -0.852755656781868 -0.433239895700247 0.116694400845639 + 29 -0.780620016164032 0.702519495314793 -0.733738830092873 + 29 -0.182499668567020 0.475537851963471 0.667363039984390 + 29 0.391899301533775 -0.310441461445714 -0.761056727148387 + 29 -0.203866325457296 0.271253197186173 0.348213001708011 + 29 -0.220136610592896 0.830518494197265 -0.772575590278612 + 29 0.725010981061814 -0.079458102834929 -0.975204358690529 + 29 0.160696943913375 0.333251748225684 0.898032649647558 + 29 -0.310834339624020 0.687188680461775 -0.445532215569387 + 29 -0.129772303522935 0.551692724694892 0.648917286118100 + 29 0.624890436869686 -0.406732062833788 -0.469841847121404 + 29 0.586669111382492 -0.632929182105773 -0.336065679712304 + 29 -0.431538551689939 0.281020128262003 0.716169398164145 + 29 0.062847650453508 0.683193909508977 0.682910259460151 + Velocity (bohr/fs) + 29 0.001243808639440 -0.000233901463126 -0.002478972397633 + 29 -0.000435403209373 -0.003920719935907 -0.000802001332454 + 29 0.000523281761874 -0.001053391043888 -0.000340574436310 + 29 -0.001423671201963 0.001345219669989 -0.000481646619541 + 29 -0.003828488340758 0.000046146130698 -0.001002834096510 + 29 0.001277314727867 -0.002469669881114 0.002617454951501 + 29 0.001053737326784 -0.000421347994259 0.001958297495006 + 29 -0.002439822542705 -0.003022333197727 0.000264790673391 + 29 -0.002027760873459 -0.000755449674590 0.002198814922653 + 29 -0.000256651338618 -0.002117512526884 0.000272663859015 + 29 -0.002243326068080 0.000654064836824 0.003276003854122 + 29 0.000750367993480 0.000965942966605 0.002708127772109 + 29 -0.000949999672030 -0.000797570947082 -0.001123462273191 + 29 0.001739403783539 0.001735195490588 0.002667653604502 + 29 0.001784141081248 -0.003260058303473 0.000220275546318 + 29 0.001152637980393 0.000724528614525 0.002899154266440 + 29 -0.001459534518695 0.000424752759387 0.001953956462019 + 29 0.001247132092778 0.001205726347871 -0.000015301731269 + 29 0.000871495363428 0.000791471323002 0.002405112066462 + 29 0.002577383916002 -0.002660217233421 0.000881212454605 + 29 0.000560719744496 -0.000154331715292 0.003022969233176 + 29 0.001147516822462 -0.001691783225907 0.004255507740148 + 29 0.001688479341037 -0.002268003570821 0.002886183657191 + 29 0.001665376970420 0.001341069434539 -0.000288856695370 + 29 -0.001923330054564 -0.000080028153843 0.001315304469618 + 29 -0.001094890701294 0.000607990002058 -0.000875974710102 + 29 -0.001400664229957 0.003604059942813 0.001679144922610 + 29 0.001037116379228 -0.001341407756908 0.001009235728678 + 29 0.002282320608430 0.000642621034974 -0.000791849212212 + 29 0.000036815764218 0.001327959356043 0.001693214259487 + 29 0.001570080203808 0.002895441009969 -0.001764080348932 + 29 0.001349346654309 0.000795424731834 -0.002263894248299 + 29 0.000302094082306 -0.001520762337187 0.000808284358828 + 29 -0.000725748447026 0.002225746338188 0.000876358403862 + 29 -0.000523417824526 -0.001870519510020 0.000074990211948 + 29 -0.000436298727952 -0.000686489502902 -0.000562362484926 + 29 0.002223641220396 -0.003257450790649 0.002243961683576 + 29 0.002257193533391 0.002983602722939 -0.000231628602109 + 29 -0.001320204300217 -0.000532015923597 0.003178708370302 + 29 -0.002924713546285 0.000231087129351 0.007284045696127 + 29 -0.002461298276003 -0.000197653879737 0.002481384442261 + 29 0.001241108308169 -0.001262815359128 0.000423719126614 + 29 0.001329646153418 -0.000338428674678 0.003557542740011 + 29 0.000478708991197 0.001119827240046 -0.001792702083202 + 29 -0.001710034114826 -0.000628129139264 0.005597725610198 + 29 0.002142934586944 -0.002966693749343 0.001646926457278 + 29 0.002247465121305 0.000215638884252 0.002754512455965 + 29 0.000877946140276 0.000506365293471 0.003083866018215 + 29 0.001426380931586 -0.000491790068922 -0.000536700217642 + 29 0.001155600203016 -0.000798112812860 -0.003654040605218 + 29 -0.001494883220047 0.001074567045190 0.001289028424433 + 29 0.001140895747740 -0.000219225861451 -0.002946699481861 + 29 0.000362770460280 0.000395016725308 -0.000529633791819 + 29 -0.000659468555317 0.003081456243522 0.000064134175610 + 29 0.001331645566815 0.001939361408471 -0.000133346500362 + 29 0.002338035327814 -0.000371993820200 -0.003019841813115 + 29 0.000964125795472 0.003952317127915 -0.000712436835696 + 29 0.000500381960404 -0.000214725182238 0.003409282048503 + 29 -0.000235048193393 -0.000631718389062 0.002644451271757 + 29 0.001996006410592 -0.000628414096524 0.001129589282067 + 29 0.001848817593884 0.001653974662860 -0.001567925098848 + 29 -0.001311699932379 -0.000873637840996 -0.002167908485616 + 29 -0.001116656408532 -0.000757342494917 -0.000089920365893 + 29 0.002202082013958 0.000305276767585 0.002399391252973 + 29 -0.001492968652813 -0.000297858138130 0.002339672713153 + 29 -0.002215252388561 0.002133138342599 -0.000913955764381 + 29 -0.000410946227734 -0.002037687448626 -0.000697714596953 + 29 0.002282341596889 -0.002220032536054 0.000910131820769 + 29 -0.001633233146770 0.000812460316481 0.000308446192785 + 29 -0.003905549962784 0.000198977550283 0.000723882635255 + 29 0.002290005469995 0.000281486333477 -0.000518964964261 + 29 -0.001532647752317 -0.005255333693757 -0.002919898072804 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459089E+06 + 29 0.1661687381E+03 -0.1678830516E+04 0.1899633482E+02 + 29 0.1662727714E+03 -0.1678815217E+04 0.1899925267E+02 + 29 0.1661921576E+03 -0.1678709202E+04 0.1899895320E+02 + 29 0.1662179055E+03 -0.1678391035E+04 0.1900177205E+02 + 29 0.1662444356E+03 -0.1678495905E+04 0.1900078387E+02 + 29 0.1663024511E+03 -0.1678122954E+04 0.1900486312E+02 + 29 0.1661931156E+03 -0.1678655827E+04 0.1900373206E+02 + 29 0.1662114484E+03 -0.1679141095E+04 0.1899148482E+02 + 29 0.1663328967E+03 -0.1678586690E+04 0.1900047622E+02 + 29 0.1662179479E+03 -0.1679295269E+04 0.1899306975E+02 + 29 0.1662298283E+03 -0.1678277160E+04 0.1900238729E+02 + 29 0.1663198949E+03 -0.1678498413E+04 0.1900283413E+02 + 29 0.1661880827E+03 -0.1678404232E+04 0.1899951259E+02 + 29 0.1663051053E+03 -0.1678169046E+04 0.1900406333E+02 + 29 0.1662882439E+03 -0.1678846831E+04 0.1899659680E+02 + 29 0.1662729090E+03 -0.1678356835E+04 0.1900246671E+02 + 29 0.1663039456E+03 -0.1678469716E+04 0.1900129512E+02 + 29 0.1661393337E+03 -0.1678742477E+04 0.1900234464E+02 + 29 0.1662139939E+03 -0.1678758557E+04 0.1899658511E+02 + 29 0.1662371766E+03 -0.1678634730E+04 0.1899533259E+02 + 29 0.1662265444E+03 -0.1678438437E+04 0.1899893359E+02 + 29 0.1662861533E+03 -0.1678935807E+04 0.1899574967E+02 + 29 0.1662486962E+03 -0.1678864272E+04 0.1899950976E+02 + 29 0.1662202230E+03 -0.1678594212E+04 0.1899946837E+02 + 29 0.1661922772E+03 -0.1679260555E+04 0.1899089166E+02 + 29 0.1663320071E+03 -0.1678022714E+04 0.1900619192E+02 + 29 0.1662696779E+03 -0.1678200074E+04 0.1899925426E+02 + 29 0.1663451105E+03 -0.1678602256E+04 0.1899991894E+02 + 29 0.1663453659E+03 -0.1677911363E+04 0.1900807980E+02 + 29 0.1661592173E+03 -0.1678717543E+04 0.1899441438E+02 + 29 0.1663260012E+03 -0.1678185607E+04 0.1900295142E+02 + 29 0.1661767949E+03 -0.1678501819E+04 0.1900098036E+02 + 29 0.1661633050E+03 -0.1678618116E+04 0.1900066160E+02 + 29 0.1663785155E+03 -0.1678073854E+04 0.1900965832E+02 + 29 0.1662744856E+03 -0.1678551349E+04 0.1899588076E+02 + 29 0.1661840302E+03 -0.1678681314E+04 0.1899551337E+02 + 29 0.1663510984E+03 -0.1678574544E+04 0.1899835502E+02 + 29 0.1663488461E+03 -0.1678474335E+04 0.1900232041E+02 + 29 0.1662149716E+03 -0.1678549805E+04 0.1899469992E+02 + 29 0.1662178552E+03 -0.1678529381E+04 0.1900007908E+02 + 29 0.1662286920E+03 -0.1678490539E+04 0.1900400566E+02 + 29 0.1662128316E+03 -0.1678540139E+04 0.1899771029E+02 + 29 0.1662080190E+03 -0.1678480958E+04 0.1899761804E+02 + 29 0.1662966307E+03 -0.1678235595E+04 0.1900303173E+02 + 29 0.1662094554E+03 -0.1678771754E+04 0.1899724853E+02 + 29 0.1662680022E+03 -0.1678463393E+04 0.1900050537E+02 + 29 0.1662372927E+03 -0.1678350834E+04 0.1900176065E+02 + 29 0.1661587918E+03 -0.1679044799E+04 0.1899366915E+02 + 29 0.1662871572E+03 -0.1677921052E+04 0.1900358767E+02 + 29 0.1662902608E+03 -0.1678427792E+04 0.1899931693E+02 + 29 0.1664113815E+03 -0.1678272956E+04 0.1900110662E+02 + 29 0.1663714194E+03 -0.1677944441E+04 0.1900527316E+02 + 29 0.1663302060E+03 -0.1678227688E+04 0.1900013272E+02 + 29 0.1662247768E+03 -0.1678381648E+04 0.1900047230E+02 + 29 0.1661989017E+03 -0.1678434371E+04 0.1899971413E+02 + 29 0.1663115512E+03 -0.1678026428E+04 0.1900423491E+02 + 29 0.1662913128E+03 -0.1678193501E+04 0.1900081936E+02 + 29 0.1661642030E+03 -0.1678542077E+04 0.1899799535E+02 + 29 0.1662442660E+03 -0.1678747324E+04 0.1899823191E+02 + 29 0.1662024794E+03 -0.1678412407E+04 0.1900225883E+02 + 29 0.1662373140E+03 -0.1678380295E+04 0.1899961496E+02 + 29 0.1662100185E+03 -0.1678699785E+04 0.1899560920E+02 + 29 0.1662650679E+03 -0.1678172205E+04 0.1900612035E+02 + 29 0.1662554740E+03 -0.1678707887E+04 0.1899694019E+02 + 29 0.1662980273E+03 -0.1678304675E+04 0.1900152475E+02 + 29 0.1662517376E+03 -0.1678495759E+04 0.1899708942E+02 + 29 0.1662823549E+03 -0.1677849157E+04 0.1900683809E+02 + 29 0.1662300228E+03 -0.1678313302E+04 0.1899889480E+02 + 29 0.1662299674E+03 -0.1678514198E+04 0.1899904240E+02 + 29 0.1662763754E+03 -0.1677965036E+04 0.1900563492E+02 + 29 0.1662964752E+03 -0.1678585888E+04 0.1899861446E+02 + 29 0.1662049795E+03 -0.1678488295E+04 0.1899768993E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6400000000E+02, Etot,Ep,Ek (eV) = -0.3576748831E+06 -0.3576756322E+06 0.7491110052E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6400000000E+02 0.80491E+02 0.50000E+03 0.48500E+03 0.10000E+03 0.31040E+05 + TOTAL MOMENTUM + 0.88633E+00 -0.82933E+00 0.37223E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2369043952E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717436E+03 -0.286093E+01 0.469569E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.286091E+01 0.718460E+03 -0.261034E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.469538E+00 -0.261014E+00 0.718029E+03 + Pressure Internal(Hartree/bohr^3) + -0.4570708771E-02 0.1822661260E-04 -0.2991476953E-05 + 0.1822661260E-04 -0.4577233457E-02 0.1662956087E-05 + -0.2991476953E-05 0.1662956087E-05 -0.4574484187E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997770522817288 0.997796865043655 0.999938640500052 1 1 1 + 29 0.153071145049232 0.173932585135590 0.981225104464627 1 1 1 + 29 0.156759927049536 0.983246620949561 0.241729915083484 1 1 1 + 29 0.009526192035894 0.167705853067102 0.263488045066495 1 1 1 + 29 0.973052386809285 0.998771463957999 0.476060385190197 1 1 1 + 29 0.163074865710358 0.151617721867296 0.502536284277408 1 1 1 + 29 0.177816147838506 0.989301534884969 0.734605921638352 1 1 1 + 29 0.004158354136392 0.160201650886386 0.728515013361521 1 1 1 + 29 0.993277070597758 0.312215754854434 0.020732727620446 1 1 1 + 29 0.146244154872590 0.479480499425601 0.026473463960789 1 1 1 + 29 0.170163317851713 0.336319985924579 0.293674438146170 1 1 1 + 29 0.008268246728433 0.514842981769507 0.268045543560722 1 1 1 + 29 0.000978804050493 0.333158760307261 0.506500758714267 1 1 1 + 29 0.161783413209009 0.500164799332629 0.535904576618248 1 1 1 + 29 0.193227726492127 0.331272601662942 0.735757356249231 1 1 1 + 29 0.988966078339870 0.487225243046248 0.766026472422368 1 1 1 + 29 0.991755112095540 0.682528049929520 0.994293753061939 1 1 1 + 29 0.161158765786929 0.826281786100493 0.993811169208013 1 1 1 + 29 0.177277828077281 0.668289372079706 0.283697347134944 1 1 1 + 29 0.997249661010542 0.822375471748129 0.269010716023729 1 1 1 + 29 0.997260368852846 0.657512278828337 0.526787141194130 1 1 1 + 29 0.185704628927027 0.829046356392960 0.507049576132020 1 1 1 + 29 0.151409108309455 0.649435549351727 0.775398435313645 1 1 1 + 29 0.999719802614503 0.853763301436266 0.722115571662628 1 1 1 + 29 0.336534115448951 0.015978075171549 0.021695279885857 1 1 1 + 29 0.508625944769921 0.157508590491642 0.963730286084312 1 1 1 + 29 0.508414255979333 0.000137849681271 0.236589367421272 1 1 1 + 29 0.322244876049646 0.164093480077816 0.278567138555100 1 1 1 + 29 0.347349368188826 0.011670247465758 0.493693870162906 1 1 1 + 29 0.514402758960374 0.178359250933706 0.493175610500451 1 1 1 + 29 0.517999459731058 0.994424019283513 0.713559851917017 1 1 1 + 29 0.345452359223549 0.154219190549995 0.744152408473698 1 1 1 + 29 0.325746217157617 0.311879605340398 0.024340826890730 1 1 1 + 29 0.501349368491487 0.492969262643351 0.020701343233233 1 1 1 + 29 0.507066817701524 0.326936845161783 0.218218293759592 1 1 1 + 29 0.331029583102639 0.503856480575251 0.260119961737293 1 1 1 + 29 0.350137679067502 0.338309419454831 0.498460956311210 1 1 1 + 29 0.492200761328519 0.489733346132689 0.509561605459607 1 1 1 + 29 0.504367088605538 0.338797676993889 0.780571481156914 1 1 1 + 29 0.334685179685077 0.492675428491730 0.804126571369939 1 1 1 + 29 0.340282096914615 0.679717675396108 0.037112349132267 1 1 1 + 29 0.509388370991100 0.828186955670886 0.021097240352956 1 1 1 + 29 0.496297291390850 0.667329414183024 0.279639303037521 1 1 1 + 29 0.334293221598498 0.845256667329170 0.267008632995656 1 1 1 + 29 0.340309703777572 0.651349874921081 0.539697861464775 1 1 1 + 29 0.499750196725474 0.837315849365554 0.499503232967068 1 1 1 + 29 0.493032340175900 0.657705644780986 0.781668067729845 1 1 1 + 29 0.353154494956588 0.834928451939485 0.771603599884220 1 1 1 + 29 0.660555012489946 0.003068045800942 0.975423732523991 1 1 1 + 29 0.838489986498652 0.154918761273291 0.002246887967675 1 1 1 + 29 0.815376361812170 0.010976497688476 0.229218205886969 1 1 1 + 29 0.649355187195986 0.163506397325652 0.236059036984900 1 1 1 + 29 0.679249975291427 0.010628120206046 0.485961778122129 1 1 1 + 29 0.822846289454862 0.178140683309022 0.503688600589663 1 1 1 + 29 0.819492250973388 0.990072100898355 0.738079330755760 1 1 1 + 29 0.681217519502109 0.184546400208973 0.754956997183657 1 1 1 + 29 0.682831135619411 0.332940028544014 0.995149444386610 1 1 1 + 29 0.852032107223625 0.499207547990246 0.028545580803621 1 1 1 + 29 0.813782004245468 0.320166214206989 0.255574892655721 1 1 1 + 29 0.658610194886001 0.509496878281272 0.234731947539391 1 1 1 + 29 0.662036557195540 0.350242067654764 0.517226437193098 1 1 1 + 29 0.837649723796154 0.493450800035973 0.471718269273275 1 1 1 + 29 0.834346420940398 0.342109979750318 0.758673022186211 1 1 1 + 29 0.668595073070838 0.515582998874677 0.736767534703922 1 1 1 + 29 0.677341472390377 0.663900841817702 0.985825335865862 1 1 1 + 29 0.829794837328852 0.845467391817457 0.020644530148252 1 1 1 + 29 0.826813545023519 0.675275525028012 0.237480575947578 1 1 1 + 29 0.665078958069504 0.839263505146910 0.272121189577171 1 1 1 + 29 0.676524846994467 0.658607155377699 0.491110182520424 1 1 1 + 29 0.834788346074185 0.818147862651288 0.497247688647217 1 1 1 + 29 0.833522557994473 0.675355267657525 0.767842003580979 1 1 1 + 29 0.663776228220229 0.830480510146024 0.757494858721007 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002229477182713 -0.002203134956346 -0.000061359499948 1 1 1 + 29 0.153071145049232 0.173932585135590 -0.018774895535372 1 1 1 + 29 0.156759927049536 -0.016753379050439 0.241729915083484 1 1 1 + 29 0.009526192035894 0.167705853067102 0.263488045066495 1 1 1 + 29 -0.026947613190715 -0.001228536042002 0.476060385190196 1 1 1 + 29 0.163074865710358 0.151617721867296 0.502536284277409 1 1 1 + 29 0.177816147838505 -0.010698465115031 0.734605921638354 1 1 1 + 29 0.004158354136392 0.160201650886386 0.728515013361521 1 1 1 + 29 -0.006722929402242 0.312215754854435 0.020732727620446 1 1 1 + 29 0.146244154872590 0.479480499425601 0.026473463960789 1 1 1 + 29 0.170163317851712 0.336319985924579 0.293674438146171 1 1 1 + 29 0.008268246728433 0.514842981769507 0.268045543560723 1 1 1 + 29 0.000978804050492 0.333158760307261 0.506500758714266 1 1 1 + 29 0.161783413209009 0.500164799332628 0.535904576618248 1 1 1 + 29 0.193227726492128 0.331272601662941 0.735757356249230 1 1 1 + 29 -0.011033921660129 0.487225243046247 0.766026472422369 1 1 1 + 29 -0.008244887904460 0.682528049929519 -0.005706246938060 1 1 1 + 29 0.161158765786930 0.826281786100492 -0.006188830791987 1 1 1 + 29 0.177277828077281 0.668289372079706 0.283697347134944 1 1 1 + 29 -0.002750338989458 0.822375471748128 0.269010716023728 1 1 1 + 29 -0.002739631147154 0.657512278828337 0.526787141194130 1 1 1 + 29 0.185704628927027 0.829046356392959 0.507049576132020 1 1 1 + 29 0.151409108309455 0.649435549351728 0.775398435313644 1 1 1 + 29 -0.000280197385497 0.853763301436265 0.722115571662627 1 1 1 + 29 0.336534115448950 0.015978075171549 0.021695279885857 1 1 1 + 29 0.508625944769922 0.157508590491643 -0.036269713915688 1 1 1 + 29 0.508414255979332 0.000137849681270 0.236589367421272 1 1 1 + 29 0.322244876049646 0.164093480077816 0.278567138555100 1 1 1 + 29 0.347349368188825 0.011670247465758 0.493693870162906 1 1 1 + 29 0.514402758960375 0.178359250933707 0.493175610500452 1 1 1 + 29 0.517999459731059 -0.005575980716487 0.713559851917018 1 1 1 + 29 0.345452359223549 0.154219190549995 0.744152408473698 1 1 1 + 29 0.325746217157618 0.311879605340398 0.024340826890731 1 1 1 + 29 0.501349368491486 0.492969262643350 0.020701343233233 1 1 1 + 29 0.507066817701524 0.326936845161783 0.218218293759592 1 1 1 + 29 0.331029583102640 0.503856480575251 0.260119961737293 1 1 1 + 29 0.350137679067501 0.338309419454830 0.498460956311210 1 1 1 + 29 0.492200761328518 0.489733346132689 0.509561605459608 1 1 1 + 29 0.504367088605538 0.338797676993889 0.780571481156914 1 1 1 + 29 0.334685179685077 0.492675428491730 0.804126571369940 1 1 1 + 29 0.340282096914614 0.679717675396109 0.037112349132267 1 1 1 + 29 0.509388370991100 0.828186955670885 0.021097240352956 1 1 1 + 29 0.496297291390850 0.667329414183023 0.279639303037522 1 1 1 + 29 0.334293221598499 0.845256667329171 0.267008632995656 1 1 1 + 29 0.340309703777572 0.651349874921081 0.539697861464775 1 1 1 + 29 0.499750196725475 0.837315849365554 0.499503232967069 1 1 1 + 29 0.493032340175900 0.657705644780986 0.781668067729844 1 1 1 + 29 0.353154494956588 0.834928451939485 0.771603599884220 1 1 1 + 29 0.660555012489945 0.003068045800941 -0.024576267476010 1 1 1 + 29 0.838489986498652 0.154918761273291 0.002246887967674 1 1 1 + 29 0.815376361812170 0.010976497688476 0.229218205886969 1 1 1 + 29 0.649355187195987 0.163506397325651 0.236059036984900 1 1 1 + 29 0.679249975291427 0.010628120206046 0.485961778122130 1 1 1 + 29 0.822846289454862 0.178140683309022 0.503688600589663 1 1 1 + 29 0.819492250973390 -0.009927899101644 0.738079330755760 1 1 1 + 29 0.681217519502109 0.184546400208973 0.754956997183657 1 1 1 + 29 0.682831135619412 0.332940028544014 -0.004850555613391 1 1 1 + 29 0.852032107223626 0.499207547990246 0.028545580803620 1 1 1 + 29 0.813782004245469 0.320166214206989 0.255574892655720 1 1 1 + 29 0.658610194886000 0.509496878281272 0.234731947539391 1 1 1 + 29 0.662036557195540 0.350242067654764 0.517226437193098 1 1 1 + 29 0.837649723796153 0.493450800035972 0.471718269273275 1 1 1 + 29 0.834346420940398 0.342109979750318 0.758673022186211 1 1 1 + 29 0.668595073070839 0.515582998874678 0.736767534703923 1 1 1 + 29 0.677341472390376 0.663900841817702 -0.014174664134137 1 1 1 + 29 0.829794837328853 0.845467391817456 0.020644530148252 1 1 1 + 29 0.826813545023520 0.675275525028012 0.237480575947579 1 1 1 + 29 0.665078958069502 0.839263505146911 0.272121189577170 1 1 1 + 29 0.676524846994466 0.658607155377698 0.491110182520425 1 1 1 + 29 0.834788346074184 0.818147862651289 0.497247688647218 1 1 1 + 29 0.833522557994474 0.675355267657524 0.767842003580979 1 1 1 + 29 0.663776228220230 0.830480510146024 0.757494858721005 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.277425623456013 0.047828353254053 0.200843424019398 + 29 -0.840792531438822 1.064010005927373 -0.389497725873056 + 29 -0.242679786081989 -0.798845137984463 -0.529455277206348 + 29 0.644917257322941 0.299542577780932 0.289164787096405 + 29 -0.627031936294543 -0.372136380149456 -0.186766150621235 + 29 -0.156963993707502 -0.154106456856785 -0.290872133824701 + 29 0.044273621184107 -0.526428688904916 -0.876172958208271 + 29 0.738174672043721 0.153109691571075 -0.641862231281264 + 29 0.269440755913305 -1.179124919938263 0.482847879226270 + 29 -0.926248262624642 -0.448233558057288 0.725840084893272 + 29 0.105637312784597 0.037039681397742 0.828831870720829 + 29 0.051662872456794 0.398787920587742 0.005251465213025 + 29 0.252394845437244 0.010577730834981 -0.061790473581494 + 29 -0.580813370811407 -0.057778422900589 0.794404333057811 + 29 1.127462452065468 0.671215409580052 -0.485644620570393 + 29 -0.578812093393393 -0.486698806719284 0.076659762375431 + 29 -0.222276705359728 0.545758089978668 -0.539622888512177 + 29 -0.421582358396450 -0.415808728589930 -0.076006816428954 + 29 0.345070673135512 0.038254651060320 0.558765477277447 + 29 -0.526456168171877 -0.020639814457862 0.407569325307413 + 29 -0.071187668522867 -0.546354368870035 0.271542903602147 + 29 0.511021056104774 -0.061044172024880 -0.630786908360628 + 29 -1.061664327465591 -0.609350550968803 -0.047416861172757 + 29 -0.274452228977116 1.018073137673087 -0.898889524725652 + 29 0.500092881633019 0.628583346948912 0.644067205047228 + 29 0.389383890600132 -0.340254056720001 -1.052729541058826 + 29 0.524482756487801 -0.218385815397286 -0.682544716792671 + 29 -0.583133375861551 -0.288792460267284 0.969938347188134 + 29 0.312918499284663 1.000496882936967 -0.289075332904418 + 29 0.388413807352071 0.189807461735467 -0.535108883790975 + 29 0.473603568319902 -0.880876060386282 -0.994620560269474 + 29 0.480767976480774 -0.627606242638608 0.022930059643846 + 29 -0.095806565380121 -0.523641878751289 0.423628856870390 + 29 0.167768899288764 -0.958606812173719 0.419347366721809 + 29 0.359275308947440 0.078141808175601 -1.116776505150931 + 29 0.050906950379986 0.449425497143637 0.225416885539007 + 29 0.429913439277077 0.672910000932498 -0.301498819212821 + 29 -0.818812196539217 -0.913025835893229 -0.019925007933142 + 29 0.269444901467391 0.036519477098183 0.835283657995328 + 29 0.436991985059196 -0.573194990090882 0.493837774515672 + 29 0.652304358016403 0.678303998814036 0.742509783653768 + 29 0.061071550978140 -0.147283279469370 0.236861067202674 + 29 -0.127927541108400 -0.027681785101536 0.422844255081927 + 29 -0.345418160770057 0.395331960337958 0.708692483300007 + 29 0.597782552550807 -0.590690238510183 0.213741802433680 + 29 -0.153110035933868 0.688018107765758 -0.099708040406771 + 29 -0.585159428383853 -0.249290242236799 0.448211310617757 + 29 0.795680095884978 -0.168721685239942 0.183167967477473 + 29 -0.296812233907502 0.275027795210589 -0.535680486568766 + 29 0.200602874350738 -0.641962244494435 0.716843141339091 + 29 -0.892312364990067 0.251617524024587 -0.856154809322155 + 29 -1.120150989660633 -0.318283224714314 0.310692253504626 + 29 0.633462141810103 0.424479298534085 -0.393474560640514 + 29 -0.632292967230858 0.191050601314079 0.158252251460608 + 29 -0.761872376335884 -0.705870851213554 -0.369183152657198 + 29 0.660676256852235 1.047338972126963 0.479523822318110 + 29 0.586468366923385 -0.626965308258361 -0.285349621149623 + 29 0.751231351314642 0.233750531274853 0.318398424733359 + 29 -0.852868410536627 -0.430476476045264 0.137305643502922 + 29 -0.765379531962419 0.704320987423749 -0.730018344440732 + 29 -0.163907044626593 0.476918325801016 0.654714966539554 + 29 0.382392507697232 -0.320352921392562 -0.770496362594502 + 29 -0.219012396668670 0.258559348106543 0.346881236229451 + 29 -0.217095129230074 0.832120788599470 -0.766109015185507 + 29 0.710271549552607 -0.081220851625606 -0.967213821894962 + 29 0.149516809240296 0.342570770791090 0.890669102036278 + 29 -0.316541297051491 0.670084959226035 -0.454123657671018 + 29 -0.112291726096482 0.535930172010541 0.655367622527391 + 29 0.618559238359259 -0.396285155248716 -0.476773623956609 + 29 0.563227962453687 -0.630875599515143 -0.335383286717501 + 29 -0.418262103600469 0.282037664631656 0.704130277720934 + 29 0.055097992573945 0.657449876886185 0.669921175880202 + Velocity (bohr/fs) + 29 0.001341749816138 -0.000250350876572 -0.002572012217779 + 29 -0.000197997844541 -0.004282791755603 -0.000700413948755 + 29 0.000601874590115 -0.000837349768668 -0.000193513126415 + 29 -0.001630576171749 0.001278582610845 -0.000572877966126 + 29 -0.003700152177120 0.000154567856316 -0.000961665752154 + 29 0.001341212945151 -0.002458998246523 0.002738698159617 + 29 0.001054501888468 -0.000275323146050 0.002238101699840 + 29 -0.002686510994141 -0.003108152439581 0.000454533067745 + 29 -0.002134389192071 -0.000424855876336 0.002089819357725 + 29 0.000008306755758 -0.002016099095987 0.000065206677082 + 29 -0.002306430870093 0.000653079603978 0.003080769752739 + 29 0.000744805438361 0.000863423630735 0.002743502102993 + 29 -0.001036048828855 -0.000812290769130 -0.001122824995647 + 29 0.001931588372114 0.001777486328029 0.002473787430770 + 29 0.001483163064474 -0.003499216303967 0.000364167079073 + 29 0.001336879028906 0.000876469925160 0.002916869986421 + 29 -0.001416186683615 0.000272233863406 0.002136957467540 + 29 0.001386674809225 0.001343169076244 0.000006363817367 + 29 0.000783290228707 0.000791482056764 0.002275823952023 + 29 0.002766199945541 -0.002690589083878 0.000774253730826 + 29 0.000589080553840 0.000001263961595 0.002985712286991 + 29 0.001014331565309 -0.001697806676806 0.004496426800304 + 29 0.002018791304850 -0.002123866614315 0.002937641014963 + 29 0.001768572875803 0.001065407943284 -0.000032218111919 + 29 -0.002094784407312 -0.000263550666536 0.001148242333930 + 29 -0.001223691068401 0.000715968182470 -0.000583895170579 + 29 -0.001572842812987 0.003718278153978 0.001900294884371 + 29 0.001220728996325 -0.001277504277788 0.000743037327396 + 29 0.002223398911696 0.000364019307906 -0.000720277621703 + 29 -0.000077171600659 0.001290862068902 0.001872130518759 + 29 0.001453877160247 0.003190985155008 -0.001501166551700 + 29 0.001228805812972 0.000988634373150 -0.002302427359313 + 29 0.000335253222616 -0.001389245535878 0.000696095264028 + 29 -0.000785306145151 0.002533814745921 0.000765106226951 + 29 -0.000634938654872 -0.001919417016689 0.000399602852646 + 29 -0.000457087707465 -0.000825147300617 -0.000636925242543 + 29 0.002128780835649 -0.003499368196557 0.002362746179321 + 29 0.002526221953348 0.003290356024947 -0.000229911763291 + 29 -0.001416675405744 -0.000551489340453 0.002981892455847 + 29 -0.003091190852709 0.000399449199271 0.007240720586885 + 29 -0.002684603092055 -0.000396555214093 0.002300564813166 + 29 0.001239993137344 -0.001238383428723 0.000359379574153 + 29 0.001386637868473 -0.000334829005284 0.003485090260968 + 29 0.000584925867832 0.001020971227674 -0.002023624238993 + 29 -0.001907070834258 -0.000465207000627 0.005612231144885 + 29 0.002217692813982 -0.003207201707865 0.001698264677053 + 29 0.002448828211903 0.000291230938146 0.002662996265192 + 29 0.000658895160746 0.000561656266297 0.003073072165961 + 29 0.001533332400753 -0.000577772056499 -0.000388396267899 + 29 0.001114221722814 -0.000623223867720 -0.003912175608688 + 29 -0.001258098212521 0.001015988480538 0.001556049795167 + 29 0.001480886424682 -0.000130848214614 -0.003076884781560 + 29 0.000184396700080 0.000277402570263 -0.000423160555226 + 29 -0.000486088294573 0.003069914781390 0.000019643007005 + 29 0.001571221241260 0.002171341765871 -0.000028390074863 + 29 0.002181395438182 -0.000680148645177 -0.003201782787793 + 29 0.000807737071140 0.004188504543268 -0.000639818228641 + 29 0.000289522481593 -0.000284752708936 0.003364474657249 + 29 0.000008133436055 -0.000515457834387 0.002643279283246 + 29 0.002246094897751 -0.000840038798023 0.001356164594728 + 29 0.001923675925786 0.001538625617397 -0.001779924552895 + 29 -0.001441143429471 -0.000794266249913 -0.001975823874779 + 29 -0.001070576953095 -0.000844032101193 -0.000191518260354 + 29 0.002294801933870 0.000069246402981 0.002653840340098 + 29 -0.001720311298611 -0.000278651716406 0.002651629850980 + 29 -0.002289804352085 0.002064177368848 -0.001184566082172 + 29 -0.000325854887313 -0.002261078562796 -0.000577149675570 + 29 0.002347951847130 -0.002406927533638 0.000733980118222 + 29 -0.001834753574754 0.000939348223730 0.000449305129044 + 29 -0.004124073927151 0.000384177115410 0.000830579025513 + 29 0.002443492193613 0.000203945700572 -0.000731063738356 + 29 -0.001570264285430 -0.005519532938627 -0.003154494862815 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459087E+06 + 29 0.1661694775E+03 -0.1678829820E+04 0.1899636597E+02 + 29 0.1662710782E+03 -0.1678818595E+04 0.1899921729E+02 + 29 0.1661924014E+03 -0.1678712627E+04 0.1899894217E+02 + 29 0.1662174080E+03 -0.1678391671E+04 0.1900178037E+02 + 29 0.1662441345E+03 -0.1678494653E+04 0.1900077320E+02 + 29 0.1663005421E+03 -0.1678129401E+04 0.1900484880E+02 + 29 0.1661939873E+03 -0.1678648164E+04 0.1900376916E+02 + 29 0.1662110615E+03 -0.1679136556E+04 0.1899144668E+02 + 29 0.1663328689E+03 -0.1678592831E+04 0.1900051466E+02 + 29 0.1662179144E+03 -0.1679279598E+04 0.1899300596E+02 + 29 0.1662291990E+03 -0.1678287437E+04 0.1900241808E+02 + 29 0.1663199110E+03 -0.1678501096E+04 0.1900282963E+02 + 29 0.1661878354E+03 -0.1678406748E+04 0.1899950042E+02 + 29 0.1663051842E+03 -0.1678175982E+04 0.1900412717E+02 + 29 0.1662881696E+03 -0.1678850181E+04 0.1899655131E+02 + 29 0.1662709182E+03 -0.1678357405E+04 0.1900242691E+02 + 29 0.1663033809E+03 -0.1678473142E+04 0.1900129346E+02 + 29 0.1661396685E+03 -0.1678741443E+04 0.1900237374E+02 + 29 0.1662149372E+03 -0.1678757867E+04 0.1899660622E+02 + 29 0.1662354796E+03 -0.1678637435E+04 0.1899524433E+02 + 29 0.1662264345E+03 -0.1678442048E+04 0.1899896378E+02 + 29 0.1662856917E+03 -0.1678946762E+04 0.1899576512E+02 + 29 0.1662493431E+03 -0.1678851786E+04 0.1899953243E+02 + 29 0.1662204397E+03 -0.1678594502E+04 0.1899940514E+02 + 29 0.1661924623E+03 -0.1679248524E+04 0.1899087255E+02 + 29 0.1663314884E+03 -0.1678023406E+04 0.1900617463E+02 + 29 0.1662673226E+03 -0.1678206130E+04 0.1899920876E+02 + 29 0.1663458808E+03 -0.1678597810E+04 0.1899992960E+02 + 29 0.1663469162E+03 -0.1677916092E+04 0.1900814033E+02 + 29 0.1661595980E+03 -0.1678714817E+04 0.1899446304E+02 + 29 0.1663243453E+03 -0.1678179231E+04 0.1900289957E+02 + 29 0.1661782135E+03 -0.1678496471E+04 0.1900104837E+02 + 29 0.1661636368E+03 -0.1678618180E+04 0.1900067687E+02 + 29 0.1663778980E+03 -0.1678077949E+04 0.1900970606E+02 + 29 0.1662734060E+03 -0.1678555544E+04 0.1899584232E+02 + 29 0.1661832055E+03 -0.1678686860E+04 0.1899548526E+02 + 29 0.1663487815E+03 -0.1678576794E+04 0.1899837439E+02 + 29 0.1663453403E+03 -0.1678480388E+04 0.1900226545E+02 + 29 0.1662149059E+03 -0.1678556349E+04 0.1899464053E+02 + 29 0.1662183641E+03 -0.1678522909E+04 0.1900002549E+02 + 29 0.1662283717E+03 -0.1678484176E+04 0.1900396425E+02 + 29 0.1662119696E+03 -0.1678548771E+04 0.1899770247E+02 + 29 0.1662082123E+03 -0.1678474532E+04 0.1899758253E+02 + 29 0.1662952987E+03 -0.1678233028E+04 0.1900298295E+02 + 29 0.1662090307E+03 -0.1678760555E+04 0.1899715631E+02 + 29 0.1662669033E+03 -0.1678471498E+04 0.1900051757E+02 + 29 0.1662378584E+03 -0.1678350965E+04 0.1900180634E+02 + 29 0.1661588184E+03 -0.1679049094E+04 0.1899364394E+02 + 29 0.1662848524E+03 -0.1677924003E+04 0.1900360895E+02 + 29 0.1662897520E+03 -0.1678429346E+04 0.1899934517E+02 + 29 0.1664112499E+03 -0.1678266887E+04 0.1900111388E+02 + 29 0.1663709333E+03 -0.1677949754E+04 0.1900531269E+02 + 29 0.1663306438E+03 -0.1678236753E+04 0.1900018232E+02 + 29 0.1662281392E+03 -0.1678374906E+04 0.1900054710E+02 + 29 0.1661981978E+03 -0.1678429694E+04 0.1899970585E+02 + 29 0.1663110994E+03 -0.1678026210E+04 0.1900424840E+02 + 29 0.1662890103E+03 -0.1678199562E+04 0.1900080427E+02 + 29 0.1661652839E+03 -0.1678540134E+04 0.1899801548E+02 + 29 0.1662462003E+03 -0.1678744435E+04 0.1899828088E+02 + 29 0.1662026816E+03 -0.1678409999E+04 0.1900228675E+02 + 29 0.1662372934E+03 -0.1678378017E+04 0.1899960888E+02 + 29 0.1662113787E+03 -0.1678704728E+04 0.1899562976E+02 + 29 0.1662653381E+03 -0.1678172430E+04 0.1900616993E+02 + 29 0.1662544903E+03 -0.1678713163E+04 0.1899690578E+02 + 29 0.1662974997E+03 -0.1678301233E+04 0.1900152077E+02 + 29 0.1662503647E+03 -0.1678497260E+04 0.1899702099E+02 + 29 0.1662824828E+03 -0.1677850581E+04 0.1900689633E+02 + 29 0.1662301609E+03 -0.1678312035E+04 0.1899890837E+02 + 29 0.1662307168E+03 -0.1678506449E+04 0.1899912839E+02 + 29 0.1662749961E+03 -0.1677968248E+04 0.1900563821E+02 + 29 0.1662954202E+03 -0.1678585124E+04 0.1899861000E+02 + 29 0.1662025819E+03 -0.1678488442E+04 0.1899766375E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6500000000E+02, Etot,Ep,Ek (eV) = -0.3576748460E+06 -0.3576756629E+06 0.8168986935E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6500000000E+02 0.87775E+02 0.50000E+03 0.47889E+03 0.10000E+03 0.31128E+05 + TOTAL MOMENTUM + 0.90751E+00 -0.84828E+00 0.38118E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.3386167903E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717500E+03 -0.281752E+01 0.454561E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.281752E+01 0.718527E+03 -0.257368E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.454583E+00 -0.257378E+00 0.718098E+03 + Pressure Internal(Hartree/bohr^3) + -0.4571115290E-02 0.1795014255E-04 -0.2896029796E-05 + 0.1795014255E-04 -0.4577657156E-02 0.1639694931E-05 + -0.2896029796E-05 0.1639694931E-05 -0.4574924458E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997838592579110 0.997784191722230 0.999746384352537 1 1 1 + 29 0.153067261872490 0.173714062930143 0.981177405116319 1 1 1 + 29 0.156791287635242 0.983210932781773 0.241721158372512 1 1 1 + 29 0.009441318751411 0.167766777558053 0.263442660665042 1 1 1 + 29 0.972874398513932 0.998781682715318 0.475991246216619 1 1 1 + 29 0.163142067208051 0.151497601683841 0.502741807346660 1 1 1 + 29 0.177867811877767 0.989291643741840 0.734780570472138 1 1 1 + 29 0.004020785100622 0.160047388849264 0.728555345483644 1 1 1 + 29 0.993169989671737 0.312203054799501 0.020882168274490 1 1 1 + 29 0.146251037045855 0.479384263897211 0.026470676328087 1 1 1 + 29 0.170048902157792 0.336351915541234 0.293893513854303 1 1 1 + 29 0.008304595064291 0.514882750702185 0.268248317757515 1 1 1 + 29 0.000925976348496 0.333118650863090 0.506418395090376 1 1 1 + 29 0.161882674570298 0.500252810394183 0.536079138528244 1 1 1 + 29 0.193292948554080 0.331095444591167 0.735789370036699 1 1 1 + 29 0.989036014166488 0.487271842903213 0.766241315324348 1 1 1 + 29 0.991686865542112 0.682537653733957 0.994457396433229 1 1 1 + 29 0.161230057163287 0.826350892854779 0.993812436409898 1 1 1 + 29 0.177314022844028 0.668328114673281 0.283859743468567 1 1 1 + 29 0.997389678170918 0.822243004420039 0.269063684974121 1 1 1 + 29 0.997289900444829 0.657516159128698 0.527005030853609 1 1 1 + 29 0.185751051385639 0.828963102866578 0.507388612506785 1 1 1 + 29 0.151516027913772 0.649335128174539 0.775616114431970 1 1 1 + 29 0.999808888504944 0.853808697952582 0.722122612107328 1 1 1 + 29 0.336427374700913 0.015960692869846 0.021773419082466 1 1 1 + 29 0.508562911410904 0.157546256292446 0.963698153199473 1 1 1 + 29 0.508333069823276 0.000322639256370 0.236737012281333 1 1 1 + 29 0.322309117365859 0.164032533611492 0.278611904778573 1 1 1 + 29 0.347456766542772 0.011681197336010 0.493643649628530 1 1 1 + 29 0.514396241097618 0.178421547489421 0.493319627692716 1 1 1 + 29 0.518067807633560 0.994587449648522 0.713459295334784 1 1 1 + 29 0.345509563926987 0.154272303358383 0.743981947870830 1 1 1 + 29 0.325763410355360 0.311814792623669 0.024387849185407 1 1 1 + 29 0.501309490568880 0.493100846122513 0.020753512441568 1 1 1 + 29 0.507033012694784 0.326841696433833 0.218259543002521 1 1 1 + 29 0.331006698791090 0.503812670737251 0.260070510490210 1 1 1 + 29 0.350239596385283 0.338132243054649 0.498638796349442 1 1 1 + 29 0.492330993675341 0.489901898875430 0.509544816762421 1 1 1 + 29 0.504295381742753 0.338770240433327 0.780783179160569 1 1 1 + 29 0.334529769826351 0.492699121787726 0.804656706958671 1 1 1 + 29 0.340145221988127 0.679693390219559 0.037274648529359 1 1 1 + 29 0.509449059985511 0.828126948474493 0.021121326735293 1 1 1 + 29 0.496366528844220 0.667313104848191 0.279892526125378 1 1 1 + 29 0.334324464779995 0.845304225490163 0.266851596213953 1 1 1 + 29 0.340211532233616 0.651331074006263 0.540110537589435 1 1 1 + 29 0.499860570516648 0.837152967451535 0.499629832156478 1 1 1 + 29 0.493157125203770 0.657721740810352 0.781860246866370 1 1 1 + 29 0.353181409716863 0.834957313447330 0.771828874492711 1 1 1 + 29 0.660632660294504 0.003037647108710 0.975400633204823 1 1 1 + 29 0.838543501509038 0.154892530448087 0.001950143677732 1 1 1 + 29 0.815320589300450 0.011024814561129 0.229342220258512 1 1 1 + 29 0.649436003696174 0.163502172394634 0.235828303756929 1 1 1 + 29 0.679254636960757 0.010638826275208 0.485934618018838 1 1 1 + 29 0.822826750085723 0.178290655677768 0.503688393978055 1 1 1 + 29 0.819575016119694 0.990184052949268 0.738081101713249 1 1 1 + 29 0.681320417441639 0.184505558640804 0.754715260419880 1 1 1 + 29 0.682866848380251 0.333150849466698 0.995105133224009 1 1 1 + 29 0.852041127258555 0.499191879848307 0.028790981509930 1 1 1 + 29 0.813788365087287 0.320143816973113 0.255768873081008 1 1 1 + 29 0.658726247163615 0.509450553236777 0.234839862052882 1 1 1 + 29 0.662132515172992 0.350314569406153 0.517087983122713 1 1 1 + 29 0.837576021679169 0.493413891560818 0.471580271587657 1 1 1 + 29 0.834295185706255 0.342066572933877 0.758655227008021 1 1 1 + 29 0.668709694490549 0.515580596854684 0.736971765704556 1 1 1 + 29 0.677251719608855 0.663887675442032 0.986031511467475 1 1 1 + 29 0.829680934472942 0.845566735375399 0.020547618070178 1 1 1 + 29 0.826799696589695 0.675159400179965 0.237442667045857 1 1 1 + 29 0.665195466717505 0.839141129306679 0.272168583592623 1 1 1 + 29 0.676430094574181 0.658656222505346 0.491148397642421 1 1 1 + 29 0.834581146160980 0.818171206309691 0.497312609560703 1 1 1 + 29 0.833645913722408 0.675363348647069 0.767780574624196 1 1 1 + 29 0.663698449281071 0.830203873549931 0.757254622203978 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002161407420891 -0.002215808277770 -0.000253615647464 1 1 1 + 29 0.153067261872490 0.173714062930144 -0.018822594883680 1 1 1 + 29 0.156791287635242 -0.016789067218228 0.241721158372511 1 1 1 + 29 0.009441318751411 0.167766777558052 0.263442660665043 1 1 1 + 29 -0.027125601486068 -0.001218317284683 0.475991246216618 1 1 1 + 29 0.163142067208051 0.151497601683841 0.502741807346661 1 1 1 + 29 0.177867811877767 -0.010708356258160 0.734780570472139 1 1 1 + 29 0.004020785100622 0.160047388849264 0.728555345483644 1 1 1 + 29 -0.006830010328262 0.312203054799502 0.020882168274490 1 1 1 + 29 0.146251037045855 0.479384263897212 0.026470676328087 1 1 1 + 29 0.170048902157791 0.336351915541234 0.293893513854303 1 1 1 + 29 0.008304595064291 0.514882750702185 0.268248317757516 1 1 1 + 29 0.000925976348495 0.333118650863090 0.506418395090375 1 1 1 + 29 0.161882674570298 0.500252810394183 0.536079138528244 1 1 1 + 29 0.193292948554080 0.331095444591167 0.735789370036699 1 1 1 + 29 -0.010963985833511 0.487271842903212 0.766241315324349 1 1 1 + 29 -0.008313134457888 0.682537653733955 -0.005542603566770 1 1 1 + 29 0.161230057163287 0.826350892854778 -0.006187563590102 1 1 1 + 29 0.177314022844028 0.668328114673281 0.283859743468567 1 1 1 + 29 -0.002610321829082 0.822243004420039 0.269063684974120 1 1 1 + 29 -0.002710099555171 0.657516159128697 0.527005030853609 1 1 1 + 29 0.185751051385640 0.828963102866577 0.507388612506785 1 1 1 + 29 0.151516027913771 0.649335128174539 0.775616114431969 1 1 1 + 29 -0.000191111495056 0.853808697952581 0.722122612107327 1 1 1 + 29 0.336427374700913 0.015960692869847 0.021773419082466 1 1 1 + 29 0.508562911410904 0.157546256292447 -0.036301846800527 1 1 1 + 29 0.508333069823275 0.000322639256370 0.236737012281333 1 1 1 + 29 0.322309117365859 0.164032533611492 0.278611904778572 1 1 1 + 29 0.347456766542771 0.011681197336011 0.493643649628530 1 1 1 + 29 0.514396241097619 0.178421547489421 0.493319627692716 1 1 1 + 29 0.518067807633561 -0.005412550351478 0.713459295334785 1 1 1 + 29 0.345509563926987 0.154272303358382 0.743981947870830 1 1 1 + 29 0.325763410355361 0.311814792623669 0.024387849185407 1 1 1 + 29 0.501309490568880 0.493100846122513 0.020753512441568 1 1 1 + 29 0.507033012694783 0.326841696433833 0.218259543002522 1 1 1 + 29 0.331006698791091 0.503812670737250 0.260070510490209 1 1 1 + 29 0.350239596385282 0.338132243054648 0.498638796349442 1 1 1 + 29 0.492330993675341 0.489901898875429 0.509544816762422 1 1 1 + 29 0.504295381742754 0.338770240433327 0.780783179160570 1 1 1 + 29 0.334529769826351 0.492699121787725 0.804656706958672 1 1 1 + 29 0.340145221988126 0.679693390219560 0.037274648529360 1 1 1 + 29 0.509449059985512 0.828126948474492 0.021121326735294 1 1 1 + 29 0.496366528844220 0.667313104848190 0.279892526125378 1 1 1 + 29 0.334324464779996 0.845304225490164 0.266851596213953 1 1 1 + 29 0.340211532233615 0.651331074006263 0.540110537589435 1 1 1 + 29 0.499860570516649 0.837152967451535 0.499629832156478 1 1 1 + 29 0.493157125203770 0.657721740810352 0.781860246866370 1 1 1 + 29 0.353181409716863 0.834957313447330 0.771828874492711 1 1 1 + 29 0.660632660294503 0.003037647108709 -0.024599366795178 1 1 1 + 29 0.838543501509038 0.154892530448087 0.001950143677731 1 1 1 + 29 0.815320589300450 0.011024814561130 0.229342220258512 1 1 1 + 29 0.649436003696174 0.163502172394634 0.235828303756929 1 1 1 + 29 0.679254636960756 0.010638826275207 0.485934618018839 1 1 1 + 29 0.822826750085723 0.178290655677768 0.503688393978055 1 1 1 + 29 0.819575016119696 -0.009815947050732 0.738081101713250 1 1 1 + 29 0.681320417441639 0.184505558640804 0.754715260419880 1 1 1 + 29 0.682866848380252 0.333150849466698 -0.004894866775991 1 1 1 + 29 0.852041127258555 0.499191879848307 0.028790981509929 1 1 1 + 29 0.813788365087288 0.320143816973114 0.255768873081007 1 1 1 + 29 0.658726247163615 0.509450553236777 0.234839862052881 1 1 1 + 29 0.662132515172992 0.350314569406152 0.517087983122713 1 1 1 + 29 0.837576021679167 0.493413891560817 0.471580271587656 1 1 1 + 29 0.834295185706255 0.342066572933877 0.758655227008021 1 1 1 + 29 0.668709694490550 0.515580596854684 0.736971765704557 1 1 1 + 29 0.677251719608855 0.663887675442032 -0.013968488532524 1 1 1 + 29 0.829680934472942 0.845566735375398 0.020547618070177 1 1 1 + 29 0.826799696589695 0.675159400179965 0.237442667045857 1 1 1 + 29 0.665195466717504 0.839141129306679 0.272168583592622 1 1 1 + 29 0.676430094574180 0.658656222505345 0.491148397642422 1 1 1 + 29 0.834581146160979 0.818171206309692 0.497312609560704 1 1 1 + 29 0.833645913722409 0.675363348647069 0.767780574624196 1 1 1 + 29 0.663698449281072 0.830203873549931 0.757254622203977 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.269561850302258 0.050211655139872 0.189076332837643 + 29 -0.835356782176861 1.049090742601718 -0.392056475748241 + 29 -0.232551141556279 -0.800846814251482 -0.538757431520061 + 29 0.634465400873149 0.312194937202611 0.280008671954460 + 29 -0.635020205287717 -0.367385122704301 -0.181582696464125 + 29 -0.146660701152386 -0.158809196329557 -0.277214060346338 + 29 0.040329620433184 -0.529847051490658 -0.873481920008296 + 29 0.732077758573452 0.145575402568540 -0.636240957997051 + 29 0.256403266026503 -1.177527171690559 0.491065513722891 + 29 -0.920123813678438 -0.445072722172298 0.714274904398287 + 29 0.087668137500725 0.044014837868436 0.829840170484499 + 29 0.045607557834517 0.397442122796541 0.009951044475613 + 29 0.249082147932853 0.003187128843703 -0.076940606447534 + 29 -0.573032328449060 -0.040655289540969 0.793923695253444 + 29 1.132524948352842 0.658338669672382 -0.482299114355697 + 29 -0.567731670688156 -0.474575392000422 0.082952011370777 + 29 -0.231965283804179 0.542143716192661 -0.531973364333301 + 29 -0.414806156900997 -0.408875242955463 -0.075949747002362 + 29 0.343110403298882 0.041723111663249 0.557162897957319 + 29 -0.509590318941401 -0.026801934310583 0.398314701356036 + 29 -0.070198781862471 -0.547434191346612 0.275110483513389 + 29 0.503919670818875 -0.067418407410395 -0.619295218076453 + 29 -1.053338146610511 -0.617201314635391 -0.053149982196906 + 29 -0.264099928138285 1.018982389491628 -0.891960539143117 + 29 0.492376067477732 0.623793553865050 0.653053338512864 + 29 0.378427315813815 -0.328733794784747 -1.052579849033882 + 29 0.511604790242045 -0.198624374996071 -0.672092297256784 + 29 -0.573505836551975 -0.298104415298310 0.970700681524297 + 29 0.318011566678657 1.012561854615801 -0.296585457623978 + 29 0.371425998893303 0.190505425405247 -0.521916843968765 + 29 0.469830503767532 -0.863217902739956 -0.997522971323085 + 29 0.482649985943072 -0.620046163470918 0.012362746408855 + 29 -0.086627077455134 -0.517557874018489 0.417160118287327 + 29 0.157058968803008 -0.947178490468258 0.404355268910424 + 29 0.354290951926372 0.068103920536216 -1.108726530413713 + 29 0.048649927249352 0.450803532346110 0.211519567199286 + 29 0.424335607251183 0.647537921173865 -0.292245493847623 + 29 -0.803979267249961 -0.891279660880057 -0.026468493268253 + 29 0.261754618095122 0.025998841767071 0.846235890991041 + 29 0.429123451089307 -0.573112934488559 0.503208088142748 + 29 0.636667939455741 0.676215798917342 0.746550627757094 + 29 0.061800067182188 -0.155378337723108 0.225080690086214 + 29 -0.111365064217798 -0.027880836832439 0.437075687800645 + 29 -0.345159975213901 0.397170152785725 0.692199467350155 + 29 0.585867543241515 -0.585761810226163 0.221415113176437 + 29 -0.141361087291427 0.674620647509768 -0.097831827300900 + 29 -0.568683434402765 -0.244556656024561 0.454320840020757 + 29 0.787974867249106 -0.169448029024278 0.188549474620639 + 29 -0.281939589598255 0.275876495315244 -0.529305933539950 + 29 0.206067340160914 -0.640026552362359 0.701866978336638 + 29 -0.899838699460689 0.249722988892574 -0.838266229696805 + 29 -1.111781712457450 -0.322468332451575 0.304394339517182 + 29 0.631394213828402 0.422385576678273 -0.393800366713132 + 29 -0.633927782925754 0.207097969530333 0.161904683453933 + 29 -0.750718044004838 -0.690471514084509 -0.366289731894110 + 29 0.680067303415900 1.039102216034063 0.458866614679567 + 29 0.586407091421008 -0.611852076045910 -0.284812620871447 + 29 0.745742726497333 0.236002958304235 0.328157943307461 + 29 -0.853026405432628 -0.427038836069927 0.158231967872929 + 29 -0.749689838718718 0.705805708235937 -0.725758847643656 + 29 -0.144618116921887 0.475955593670439 0.641699795948276 + 29 0.372930603467341 -0.330997818197431 -0.781217718536329 + 29 -0.233384097607216 0.245209519439668 0.344213582307648 + 29 -0.214666768410943 0.832808464734881 -0.759478850338790 + 29 0.692267066332579 -0.081363311748949 -0.958030503885748 + 29 0.137964224752148 0.352376490695225 0.883243411744985 + 29 -0.320431728160295 0.652410155455905 -0.462435998264997 + 29 -0.094902208883205 0.519652191061343 0.661064446859604 + 29 0.611070480949476 -0.384107894575767 -0.484469749599305 + 29 0.539327715440428 -0.627558084927386 -0.332113519665055 + 29 -0.403753946070078 0.283147025893249 0.689879339641716 + 29 0.048548114353538 0.628855406858845 0.654363208098643 + Velocity (bohr/fs) + 29 0.001453330994181 -0.000270586675984 -0.002690284600183 + 29 0.000040604330285 -0.004692256365939 -0.000603737270806 + 29 0.000685299827960 -0.000625176026347 -0.000043065737221 + 29 -0.001855413418745 0.001220421756467 -0.000669246922926 + 29 -0.003605632163477 0.000265639778523 -0.000931242994003 + 29 0.001417449015999 -0.002472521148828 0.002886833550492 + 29 0.001067499975153 -0.000128570154441 0.002545779740613 + 29 -0.002964374790768 -0.003226032715150 0.000650989603647 + 29 -0.002261903762605 -0.000092894783656 0.001998525509425 + 29 0.000276568483782 -0.001934740661840 -0.000142310823144 + 29 -0.002389790959443 0.000656969039072 0.002913817777485 + 29 0.000748539666180 0.000768524327035 0.002807068827586 + 29 -0.001133693636137 -0.000833763399812 -0.001129602625631 + 29 0.002145416329868 0.001834391476211 0.002302496188359 + 29 0.001190608383398 -0.003776137175272 0.000513427138074 + 29 0.001535389054224 0.001037043842736 0.002963627277626 + 29 -0.001384190543470 0.000120815228228 0.002343767776218 + 29 0.001541349265593 0.001495101202344 0.000028577956958 + 29 0.000702156689569 0.000798845937819 0.002168371238142 + 29 0.002982934742900 -0.002748206647042 0.000675815032203 + 29 0.000623730385303 0.000160094207969 0.002977928014620 + 29 0.000891297031121 -0.001719859975992 0.004785717208256 + 29 0.002374253912380 -0.001996710116511 0.003022669896182 + 29 0.001889162221956 0.000795203832366 0.000227011181214 + 29 -0.002289095670153 -0.000451693479727 0.000987450407397 + 29 -0.001364501796852 0.000830259037483 -0.000292237741359 + 29 -0.001760973524252 0.003867964680733 0.002142524164910 + 29 0.001417920083296 -0.001222924019523 0.000479102642553 + 29 0.002185103042016 0.000080483745529 -0.000652517635570 + 29 -0.000189337872784 0.001266594622078 0.002070476356068 + 29 0.001351762056932 0.003520700673106 -0.001247929977751 + 29 0.001118393425067 0.001193474730761 -0.002362750653646 + 29 0.000369777061592 -0.001271386972672 0.000590715142204 + 29 -0.000851293020698 0.002871249882082 0.000663861255953 + 29 -0.000753758918914 -0.001986666382221 0.000732289200607 + 29 -0.000482500127100 -0.000975628042634 -0.000715631077392 + 29 0.002055794343098 -0.003774970646531 0.002505593471815 + 29 0.002822389048587 0.003631195617457 -0.000228688198575 + 29 -0.001527760732585 -0.000573787600711 0.002809252875677 + 29 -0.003291045951172 0.000575450646453 0.007269558166730 + 29 -0.002936102281489 -0.000602716187617 0.002139532668928 + 29 0.001251882336399 -0.001224131512340 0.000300929216065 + 29 0.001454623024013 -0.000334789566647 0.003443797182667 + 29 0.000699209610058 0.000930390270114 -0.002275525718531 + 29 -0.002124638101884 -0.000305558759426 0.005683603580493 + 29 0.002313613036250 -0.003481925043869 0.001767659100683 + 29 0.002675056283945 0.000369911403981 0.002595807373401 + 29 0.000444771377008 0.000624218279919 0.003092780091710 + 29 0.001654118316832 -0.000671605966258 -0.000243089492899 + 29 0.001081892779383 -0.000452041805475 -0.004211940917764 + 29 -0.001028069802322 0.000967559895983 0.001839356999230 + 29 0.001840429401958 -0.000040958734359 -0.003239951678935 + 29 0.000005181356307 0.000161102413352 -0.000319006333052 + 29 -0.000313907744906 0.003085709649494 -0.000026367536064 + 29 0.001828493384267 0.002426124163431 0.000077707744551 + 29 0.002039039422021 -0.000999371444289 -0.003414782394419 + 29 0.000656820051892 0.004468777239565 -0.000572379407069 + 29 0.000079127827209 -0.000359779899947 0.003351266739125 + 29 0.000255996042359 -0.000403318648137 0.002663743220078 + 29 0.002519906648910 -0.001064905232640 0.001600032541252 + 29 0.002014587676244 0.001437171800189 -0.002010815119813 + 29 -0.001585354388405 -0.000718743008117 -0.001797909981422 + 29 -0.001030562954713 -0.000937406160539 -0.000296445296384 + 29 0.002412503144319 -0.000170813546697 0.002938954663343 + 29 -0.001965180094234 -0.000261727708335 0.002994714663334 + 29 -0.002386438561854 0.002012770020542 -0.001470508021695 + 29 -0.000241189159407 -0.002507290953146 -0.000457917256871 + 29 0.002434323755346 -0.002617885267570 0.000560452781582 + 29 -0.002057262556035 0.001075168671706 0.000599633542313 + 29 -0.004383018998657 0.000576091222417 0.000947401134218 + 29 0.002621416592285 0.000126779745014 -0.000950977626678 + 29 -0.001622958158116 -0.005838610725887 -0.003422386164599 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459083E+06 + 29 0.1661703646E+03 -0.1678835643E+04 0.1899643208E+02 + 29 0.1662690719E+03 -0.1678819745E+04 0.1899917282E+02 + 29 0.1661925590E+03 -0.1678713362E+04 0.1899891203E+02 + 29 0.1662169006E+03 -0.1678395139E+04 0.1900182227E+02 + 29 0.1662439274E+03 -0.1678498214E+04 0.1900083130E+02 + 29 0.1662982842E+03 -0.1678127876E+04 0.1900478343E+02 + 29 0.1661949006E+03 -0.1678638244E+04 0.1900380491E+02 + 29 0.1662105749E+03 -0.1679131353E+04 0.1899142940E+02 + 29 0.1663324268E+03 -0.1678595133E+04 0.1900052091E+02 + 29 0.1662179091E+03 -0.1679271159E+04 0.1899302869E+02 + 29 0.1662284970E+03 -0.1678296155E+04 0.1900245122E+02 + 29 0.1663196551E+03 -0.1678498877E+04 0.1900278284E+02 + 29 0.1661875611E+03 -0.1678409017E+04 0.1899948593E+02 + 29 0.1663048544E+03 -0.1678176499E+04 0.1900413322E+02 + 29 0.1662879971E+03 -0.1678857400E+04 0.1899655618E+02 + 29 0.1662688713E+03 -0.1678363571E+04 0.1900240935E+02 + 29 0.1663024553E+03 -0.1678471491E+04 0.1900125989E+02 + 29 0.1661399384E+03 -0.1678736396E+04 0.1900237860E+02 + 29 0.1662158458E+03 -0.1678754819E+04 0.1899662513E+02 + 29 0.1662337626E+03 -0.1678644390E+04 0.1899518743E+02 + 29 0.1662263837E+03 -0.1678449073E+04 0.1899900461E+02 + 29 0.1662849348E+03 -0.1678953301E+04 0.1899575375E+02 + 29 0.1662502223E+03 -0.1678853284E+04 0.1899965510E+02 + 29 0.1662205862E+03 -0.1678598274E+04 0.1899936597E+02 + 29 0.1661928465E+03 -0.1679244522E+04 0.1899091898E+02 + 29 0.1663309973E+03 -0.1678034623E+04 0.1900622146E+02 + 29 0.1662647974E+03 -0.1678213779E+04 0.1899915319E+02 + 29 0.1663464583E+03 -0.1678596484E+04 0.1899995402E+02 + 29 0.1663481602E+03 -0.1677917498E+04 0.1900816241E+02 + 29 0.1661600676E+03 -0.1678713444E+04 0.1899451650E+02 + 29 0.1663229147E+03 -0.1678192312E+04 0.1900296535E+02 + 29 0.1661794594E+03 -0.1678484207E+04 0.1900107128E+02 + 29 0.1661640451E+03 -0.1678620395E+04 0.1900071865E+02 + 29 0.1663767305E+03 -0.1678073772E+04 0.1900967959E+02 + 29 0.1662720141E+03 -0.1678555352E+04 0.1899577882E+02 + 29 0.1661822511E+03 -0.1678688398E+04 0.1899542021E+02 + 29 0.1663463858E+03 -0.1678588169E+04 0.1899844462E+02 + 29 0.1663414383E+03 -0.1678486548E+04 0.1900219726E+02 + 29 0.1662148463E+03 -0.1678568043E+04 0.1899461898E+02 + 29 0.1662188845E+03 -0.1678522103E+04 0.1900006596E+02 + 29 0.1662279323E+03 -0.1678475290E+04 0.1900393254E+02 + 29 0.1662109345E+03 -0.1678552172E+04 0.1899765740E+02 + 29 0.1662087416E+03 -0.1678478865E+04 0.1899763733E+02 + 29 0.1662938252E+03 -0.1678232313E+04 0.1900295965E+02 + 29 0.1662087038E+03 -0.1678756077E+04 0.1899713830E+02 + 29 0.1662653259E+03 -0.1678467748E+04 0.1900043963E+02 + 29 0.1662384690E+03 -0.1678350957E+04 0.1900186072E+02 + 29 0.1661587196E+03 -0.1679045783E+04 0.1899359097E+02 + 29 0.1662823773E+03 -0.1677928318E+04 0.1900362274E+02 + 29 0.1662889807E+03 -0.1678427974E+04 0.1899933949E+02 + 29 0.1664109744E+03 -0.1678268051E+04 0.1900117150E+02 + 29 0.1663699680E+03 -0.1677946570E+04 0.1900527510E+02 + 29 0.1663306691E+03 -0.1678238909E+04 0.1900015948E+02 + 29 0.1662316282E+03 -0.1678368925E+04 0.1900062260E+02 + 29 0.1661975957E+03 -0.1678432688E+04 0.1899975415E+02 + 29 0.1663103343E+03 -0.1678026009E+04 0.1900424054E+02 + 29 0.1662864817E+03 -0.1678205773E+04 0.1900076737E+02 + 29 0.1661664729E+03 -0.1678540230E+04 0.1899806328E+02 + 29 0.1662480480E+03 -0.1678734571E+04 0.1899830541E+02 + 29 0.1662025880E+03 -0.1678395661E+04 0.1900224312E+02 + 29 0.1662372837E+03 -0.1678375881E+04 0.1899960463E+02 + 29 0.1662126630E+03 -0.1678703841E+04 0.1899560552E+02 + 29 0.1662654089E+03 -0.1678171858E+04 0.1900619102E+02 + 29 0.1662531888E+03 -0.1678707832E+04 0.1899680297E+02 + 29 0.1662967072E+03 -0.1678292698E+04 0.1900146638E+02 + 29 0.1662489119E+03 -0.1678502997E+04 0.1899698404E+02 + 29 0.1662825350E+03 -0.1677852102E+04 0.1900693317E+02 + 29 0.1662302299E+03 -0.1678306888E+04 0.1899890325E+02 + 29 0.1662314212E+03 -0.1678494838E+04 0.1899918393E+02 + 29 0.1662732073E+03 -0.1677963431E+04 0.1900558577E+02 + 29 0.1662942205E+03 -0.1678585626E+04 0.1899860285E+02 + 29 0.1662000769E+03 -0.1678491070E+04 0.1899764582E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6600000000E+02, Etot,Ep,Ek (eV) = -0.3576747877E+06 -0.3576757026E+06 0.9149211927E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6600000000E+02 0.98308E+02 0.50000E+03 0.47312E+03 0.10000E+03 0.31226E+05 + TOTAL MOMENTUM + 0.93876E+00 -0.87657E+00 0.39435E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.4377304084E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717608E+03 -0.277979E+01 0.441471E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.277979E+01 0.718647E+03 -0.251700E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.441497E+00 -0.251691E+00 0.718216E+03 + Pressure Internal(Hartree/bohr^3) + -0.4571804239E-02 0.1770976013E-04 -0.2812646273E-05 + 0.1770976013E-04 -0.4578426641E-02 0.1603525590E-05 + -0.2812646273E-05 0.1603525590E-05 -0.4575676325E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997912466931350 0.997770437350202 0.999544507918753 1 1 1 + 29 0.153075110798062 0.173474301251547 0.981136655633245 1 1 1 + 29 0.156826858999199 0.983185561178905 0.241723605858737 1 1 1 + 29 0.009344977285093 0.167825049372484 0.263389998927718 1 1 1 + 29 0.972700231474316 0.998797408497250 0.475923956053659 1 1 1 + 29 0.163213305298868 0.151376235361211 0.502959211710052 1 1 1 + 29 0.177920408560145 0.989288977678978 0.734978883941493 1 1 1 + 29 0.003868829207035 0.159886570318009 0.728610384763069 1 1 1 + 29 0.993056154697002 0.312206681995038 0.021025515981116 1 1 1 + 29 0.146271166797998 0.479291536931658 0.026452615113768 1 1 1 + 29 0.169929911448155 0.336384150859195 0.294101318827121 1 1 1 + 29 0.008341355194557 0.514918042099998 0.268456785286905 1 1 1 + 29 0.000868078318059 0.333077328198817 0.506335269457609 1 1 1 + 29 0.161992952000555 0.500343960909706 0.536241897348586 1 1 1 + 29 0.193344010981244 0.330903793423067 0.735832574448533 1 1 1 + 29 0.989116036910846 0.487326529174521 0.766460650304091 1 1 1 + 29 0.991619920799702 0.682539849726404 0.994637120170217 1 1 1 + 29 0.161309306480577 0.826427809832491 0.993815355941247 1 1 1 + 29 0.177346406405021 0.668367393865087 0.284015018266559 1 1 1 + 29 0.997540998655634 0.822107059556182 0.269109724404889 1 1 1 + 29 0.997321287430452 0.657527914929547 0.527223414165119 1 1 1 + 29 0.185791680237399 0.828878380892830 0.507750694176011 1 1 1 + 29 0.151640997238749 0.649240534417304 0.775841263068195 1 1 1 + 29 0.999904313547654 0.853840967504034 0.722148829297463 1 1 1 + 29 0.336310543765554 0.015933959116043 0.021839943531460 1 1 1 + 29 0.508492676437061 0.157589680335586 0.963687472615675 1 1 1 + 29 0.508242264996008 0.000515626541481 0.236903251900094 1 1 1 + 29 0.322383361646416 0.163974039381092 0.278637328140694 1 1 1 + 29 0.347562783107157 0.011678108162324 0.493598274901337 1 1 1 + 29 0.514384266685236 0.178482956856325 0.493478939817610 1 1 1 + 29 0.518131483797401 0.994767879519014 0.713377027444328 1 1 1 + 29 0.345561590613046 0.154335754989886 0.743806260332335 1 1 1 + 29 0.325782332590109 0.311755431357879 0.024427367951774 1 1 1 + 29 0.501266224297829 0.493249692237430 0.020798600360012 1 1 1 + 29 0.506993199480768 0.326742811180061 0.218325575730010 1 1 1 + 29 0.330982458219629 0.503761192813055 0.260015120218381 1 1 1 + 29 0.350338464647588 0.337940725147632 0.498828031238029 1 1 1 + 29 0.492476418776576 0.490087998202292 0.509528102138059 1 1 1 + 29 0.504217875078438 0.338741636234442 0.780983042850922 1 1 1 + 29 0.334363749395800 0.492731631677738 0.805191577549943 1 1 1 + 29 0.339995333308245 0.679658809235801 0.037425795350381 1 1 1 + 29 0.509510639992353 0.828067397040602 0.021141327141658 1 1 1 + 29 0.496439361695043 0.667296715913583 0.280143826861129 1 1 1 + 29 0.334361512090506 0.845347536802918 0.266675263498170 1 1 1 + 29 0.340102194356606 0.651320031569791 0.540530521827219 1 1 1 + 29 0.499976162974062 0.836975776273079 0.499762198893634 1 1 1 + 29 0.493293607908997 0.657741773334447 0.782048359190669 1 1 1 + 29 0.353197934943296 0.834989418168843 0.772056698935843 1 1 1 + 29 0.660716567125452 0.003002451305083 0.975388119381309 1 1 1 + 29 0.838595652938503 0.154874611197463 0.001629829405883 1 1 1 + 29 0.815275952161603 0.011070997449911 0.229487675712573 1 1 1 + 29 0.649534938485954 0.163502396962841 0.235584376973681 1 1 1 + 29 0.679250481344785 0.010643854776786 0.485915042996229 1 1 1 + 29 0.822815630673809 0.178442058786599 0.503684737687927 1 1 1 + 29 0.819670836494880 0.990309055897843 0.738090715110391 1 1 1 + 29 0.681416668660459 0.184448793473243 0.754456724090024 1 1 1 + 29 0.682895286002728 0.333376485640675 0.995065589550889 1 1 1 + 29 0.852039835490191 0.499172408961794 0.029036548714758 1 1 1 + 29 0.813807006899084 0.320126822830610 0.255965136866752 1 1 1 + 29 0.658856309445058 0.509392870983270 0.234966355808168 1 1 1 + 29 0.662233318197713 0.350382433530637 0.516931848377612 1 1 1 + 29 0.837494885204645 0.493380601753591 0.471454871526481 1 1 1 + 29 0.834245767788310 0.342018425047703 0.758629592301555 1 1 1 + 29 0.668830697730920 0.515566315835746 0.737198097993661 1 1 1 + 29 0.677149536934129 0.663875279363014 0.986264068117622 1 1 1 + 29 0.829561758347684 0.845663975292605 0.020429097505039 1 1 1 + 29 0.826789988530408 0.675030642620313 0.237413490067349 1 1 1 + 29 0.665316713907764 0.839007821199821 0.272203297136158 1 1 1 + 29 0.676323918016775 0.658712165086556 0.491198030146601 1 1 1 + 29 0.834360264824166 0.818204128401150 0.497386484986657 1 1 1 + 29 0.833778586839429 0.675367649997582 0.767702683277567 1 1 1 + 29 0.663617716939017 0.829910263980385 0.756993471658401 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002087533068651 -0.002229562649798 -0.000455492081248 1 1 1 + 29 0.153075110798062 0.173474301251547 -0.018863344366754 1 1 1 + 29 0.156826858999200 -0.016814438821096 0.241723605858737 1 1 1 + 29 0.009344977285093 0.167825049372483 0.263389998927718 1 1 1 + 29 -0.027299768525684 -0.001202591502752 0.475923956053658 1 1 1 + 29 0.163213305298868 0.151376235361211 0.502959211710053 1 1 1 + 29 0.177920408560144 -0.010711022321022 0.734978883941494 1 1 1 + 29 0.003868829207035 0.159886570318010 0.728610384763070 1 1 1 + 29 -0.006943845302997 0.312206681995039 0.021025515981116 1 1 1 + 29 0.146271166797998 0.479291536931659 0.026452615113768 1 1 1 + 29 0.169929911448155 0.336384150859194 0.294101318827121 1 1 1 + 29 0.008341355194558 0.514918042099998 0.268456785286905 1 1 1 + 29 0.000868078318059 0.333077328198817 0.506335269457608 1 1 1 + 29 0.161992952000555 0.500343960909706 0.536241897348586 1 1 1 + 29 0.193344010981244 0.330903793423067 0.735832574448533 1 1 1 + 29 -0.010883963089154 0.487326529174520 0.766460650304093 1 1 1 + 29 -0.008380079200298 0.682539849726402 -0.005362879829783 1 1 1 + 29 0.161309306480578 0.826427809832491 -0.006184644058754 1 1 1 + 29 0.177346406405021 0.668367393865087 0.284015018266559 1 1 1 + 29 -0.002459001344366 0.822107059556181 0.269109724404888 1 1 1 + 29 -0.002678712569548 0.657527914929547 0.527223414165119 1 1 1 + 29 0.185791680237399 0.828878380892829 0.507750694176011 1 1 1 + 29 0.151640997238748 0.649240534417304 0.775841263068194 1 1 1 + 29 -0.000095686452346 0.853840967504033 0.722148829297462 1 1 1 + 29 0.336310543765554 0.015933959116044 0.021839943531460 1 1 1 + 29 0.508492676437061 0.157589680335587 -0.036312527384325 1 1 1 + 29 0.508242264996007 0.000515626541481 0.236903251900094 1 1 1 + 29 0.322383361646416 0.163974039381092 0.278637328140694 1 1 1 + 29 0.347562783107157 0.011678108162324 0.493598274901337 1 1 1 + 29 0.514384266685237 0.178482956856326 0.493478939817611 1 1 1 + 29 0.518131483797401 -0.005232120480986 0.713377027444328 1 1 1 + 29 0.345561590613046 0.154335754989886 0.743806260332336 1 1 1 + 29 0.325782332590109 0.311755431357879 0.024427367951775 1 1 1 + 29 0.501266224297828 0.493249692237430 0.020798600360013 1 1 1 + 29 0.506993199480768 0.326742811180062 0.218325575730010 1 1 1 + 29 0.330982458219629 0.503761192813055 0.260015120218380 1 1 1 + 29 0.350338464647588 0.337940725147631 0.498828031238029 1 1 1 + 29 0.492476418776576 0.490087998202292 0.509528102138059 1 1 1 + 29 0.504217875078439 0.338741636234442 0.780983042850922 1 1 1 + 29 0.334363749395800 0.492731631677737 0.805191577549943 1 1 1 + 29 0.339995333308244 0.679658809235802 0.037425795350382 1 1 1 + 29 0.509510639992353 0.828067397040601 0.021141327141658 1 1 1 + 29 0.496439361695044 0.667296715913582 0.280143826861130 1 1 1 + 29 0.334361512090507 0.845347536802919 0.266675263498169 1 1 1 + 29 0.340102194356606 0.651320031569790 0.540530521827219 1 1 1 + 29 0.499976162974063 0.836975776273079 0.499762198893634 1 1 1 + 29 0.493293607908997 0.657741773334447 0.782048359190668 1 1 1 + 29 0.353197934943296 0.834989418168843 0.772056698935843 1 1 1 + 29 0.660716567125452 0.003002451305082 -0.024611880618692 1 1 1 + 29 0.838595652938502 0.154874611197463 0.001629829405882 1 1 1 + 29 0.815275952161603 0.011070997449911 0.229487675712574 1 1 1 + 29 0.649534938485954 0.163502396962840 0.235584376973681 1 1 1 + 29 0.679250481344785 0.010643854776786 0.485915042996230 1 1 1 + 29 0.822815630673809 0.178442058786599 0.503684737687927 1 1 1 + 29 0.819670836494882 -0.009690944102157 0.738090715110391 1 1 1 + 29 0.681416668660459 0.184448793473243 0.754456724090024 1 1 1 + 29 0.682895286002729 0.333376485640676 -0.004934410449112 1 1 1 + 29 0.852039835490191 0.499172408961794 0.029036548714757 1 1 1 + 29 0.813807006899084 0.320126822830611 0.255965136866752 1 1 1 + 29 0.658856309445058 0.509392870983270 0.234966355808168 1 1 1 + 29 0.662233318197713 0.350382433530637 0.516931848377611 1 1 1 + 29 0.837494885204644 0.493380601753589 0.471454871526481 1 1 1 + 29 0.834245767788310 0.342018425047703 0.758629592301555 1 1 1 + 29 0.668830697730921 0.515566315835747 0.737198097993661 1 1 1 + 29 0.677149536934128 0.663875279363014 -0.013735931882376 1 1 1 + 29 0.829561758347684 0.845663975292604 0.020429097505039 1 1 1 + 29 0.826789988530408 0.675030642620313 0.237413490067349 1 1 1 + 29 0.665316713907763 0.839007821199821 0.272203297136157 1 1 1 + 29 0.676323918016774 0.658712165086556 0.491198030146601 1 1 1 + 29 0.834360264824166 0.818204128401150 0.497386484986657 1 1 1 + 29 0.833778586839429 0.675367649997582 0.767702683277568 1 1 1 + 29 0.663617716939018 0.829910263980385 0.756993471658400 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.260653069729511 0.054421994946230 0.175613268549170 + 29 -0.829496248240028 1.030530838196520 -0.393345352962185 + 29 -0.223219942843029 -0.802680721791703 -0.547437883804832 + 29 0.623164929055400 0.323474651046242 0.271341308356261 + 29 -0.644450788994535 -0.361809855313430 -0.179149890909548 + 29 -0.136131313203531 -0.163394262945065 -0.261611803138981 + 29 0.037219575984169 -0.532066374660753 -0.869674157574619 + 29 0.725680407999985 0.138392028575025 -0.630566877681040 + 29 0.241730062429925 -1.173705165163796 0.494965096568218 + 29 -0.912459261018918 -0.442265368626528 0.701724779958234 + 29 0.070401594438406 0.050882138790920 0.830221321785958 + 29 0.040572077839179 0.396624038226102 0.016409901951987 + 29 0.244756150767155 -0.003734141456794 -0.092748550235650 + 29 -0.563597839414671 -0.023941043430196 0.791353198504510 + 29 1.137572781653393 0.644427676337419 -0.478444003308815 + 29 -0.556069271026109 -0.462439858576188 0.089521296355200 + 29 -0.241120585162590 0.538560907502997 -0.523599800054267 + 29 -0.408048972972551 -0.400969478013853 -0.077098141039389 + 29 0.340323892834018 0.044668136140702 0.555279803629159 + 29 -0.491445509801748 -0.034445291635762 0.390536822326566 + 29 -0.069317772747440 -0.547678666114760 0.280613735982095 + 29 0.495713616466311 -0.074576790460663 -0.605167477959651 + 29 -1.044073902871181 -0.626905019495665 -0.058286816881356 + 29 -0.252070743115758 1.019148798139528 -0.884070093879044 + 29 0.483272464722520 0.617465194076356 0.661920818787864 + 29 0.366919218150397 -0.317779453199744 -1.052886124475294 + 29 0.496453491542560 -0.179536497524806 -0.660049147168018 + 29 -0.564144533620491 -0.306337440791117 0.970107688606349 + 29 0.324305705413026 1.022464003246680 -0.303819945599790 + 29 0.353991730073726 0.190481455084095 -0.507925538654458 + 29 0.466582513389438 -0.843543669951229 -1.000618406949395 + 29 0.483293455130137 -0.610433538987579 0.002174759903064 + 29 -0.078298973208735 -0.513852880308579 0.412652516962751 + 29 0.145923577670226 -0.934423795214988 0.388419115960600 + 29 0.348305068872483 0.056444129520805 -1.099472446885966 + 29 0.045885388497701 0.452453295765398 0.196262354918183 + 29 0.419565487292767 0.617620871249054 -0.282367009761074 + 29 -0.786530756427684 -0.867992482956660 -0.032242880580852 + 29 0.252987429246575 0.013960077098852 0.858592438671691 + 29 0.421707645197113 -0.572422508853427 0.516492534246842 + 29 0.620884002818380 0.672316573064972 0.749751137133637 + 29 0.062213128823363 -0.165157987772666 0.213985320952536 + 29 -0.095029000999717 -0.026920661769599 0.452024587531329 + 29 -0.343730702424203 0.400406604161563 0.674313899234035 + 29 0.573683089447703 -0.580907816164925 0.231561902289021 + 29 -0.127588509041969 0.657730742372167 -0.096474831200519 + 29 -0.550894501794088 -0.239503870307133 0.461682216946938 + 29 0.779732202042992 -0.170862548677027 0.193125396388193 + 29 -0.266602417799582 0.275309825940452 -0.522759126558016 + 29 0.211302867339906 -0.638470213152957 0.683183721398209 + 29 -0.905612913124121 0.247076538459894 -0.818160568041716 + 29 -1.102260568236120 -0.326932674017262 0.295925217616548 + 29 0.628535598167492 0.419017804192324 -0.393027009546712 + 29 -0.635055590321884 0.225025403590832 0.164291851001319 + 29 -0.738272690550902 -0.673466408535292 -0.364496976236066 + 29 0.697976659227460 1.029841882957211 0.436821675569817 + 29 0.587117217326471 -0.594900525547933 -0.282020051977096 + 29 0.740644548391626 0.237991433545975 0.338755764513001 + 29 -0.851962343833989 -0.422134161173218 0.179606687521255 + 29 -0.730564037416446 0.706916982740866 -0.720172923462920 + 29 -0.125460900377189 0.476236723516963 0.627083155758047 + 29 0.360722968592846 -0.341906771599036 -0.790337138246782 + 29 -0.247788589904121 0.232308390949270 0.341583487815553 + 29 -0.211351322253651 0.833779088789740 -0.752645046913119 + 29 0.673954239896875 -0.082452812770257 -0.947721946745752 + 29 0.126193486075506 0.362929734916328 0.873118958580679 + 29 -0.324878968419423 0.632178414108357 -0.470860575113808 + 29 -0.077382662579526 0.501025918623116 0.668838596582509 + 29 0.602911273016455 -0.371785618465796 -0.491587384016021 + 29 0.511675051583941 -0.624309383589266 -0.330269921702133 + 29 -0.389242258832474 0.283993708762997 0.674664546445200 + 29 0.040807134077218 0.599025604566852 0.637994272655546 + Velocity (bohr/fs) + 29 0.001580767406727 -0.000295176651759 -0.002836171856943 + 29 0.000284962377283 -0.005157368939907 -0.000509915720420 + 29 0.000775417593623 -0.000412700193355 0.000113964201907 + 29 -0.002102854482664 0.001169692910919 -0.000772760003587 + 29 -0.003543108741216 0.000381204382457 -0.000910676210810 + 29 0.001507541949444 -0.002510666202696 0.003064903390486 + 29 0.001092952761219 0.000021971032547 0.002887855315734 + 29 -0.003279219422043 -0.003378593593671 0.000858283772974 + 29 -0.002412509540576 0.000247031302107 0.001923468589895 + 29 0.000553531877176 -0.001871889322248 -0.000353855856031 + 29 -0.002495174794855 0.000665749505728 0.002771923635193 + 29 0.000761746430707 0.000679114418932 0.002899910948098 + 29 -0.001244811582044 -0.000862402434909 -0.001143748132941 + 29 0.002385188409355 0.001907003664021 0.002150458810259 + 29 0.000900333223710 -0.004096324199322 0.000671317596689 + 29 0.001752276603708 0.001209507491537 0.003040539202641 + 29 -0.001362829258883 -0.000032735359466 0.002578543032940 + 29 0.001714523747628 0.001664784009278 0.000051897282352 + 29 0.000626605759555 0.000813754613298 0.002080716749928 + 29 0.003231767139023 -0.002833930157478 0.000583972760784 + 29 0.000665574964513 0.000325423339590 0.002999403009683 + 29 0.000776116682926 -0.001758378317820 0.005129251873330 + 29 0.002762119460247 -0.001883928523300 0.003143047805480 + 29 0.002029561239936 0.000525160931801 0.000494014629959 + 29 -0.002510323995417 -0.000648394429630 0.000829562947523 + 29 -0.001520273617201 0.000953205758364 0.000004956221463 + 29 -0.001968740455919 0.004056382885049 0.002410728457758 + 29 0.001632782539525 -0.001176838566464 0.000212374434263 + 29 0.002166632381541 -0.000213724413308 -0.000587373672398 + 29 -0.000301723037482 0.001254623179135 0.002292083120369 + 29 0.001261668378124 0.003891046050079 -0.000999317057057 + 29 0.001015951889922 0.001414153197334 -0.002446256790948 + 29 0.000406582375486 -0.001164661341421 0.000489963979129 + 29 -0.000924831284985 0.003244740303800 0.000571034757742 + 29 -0.000882255013420 -0.002073272679528 0.001079765135872 + 29 -0.000512915736886 -0.001141049715507 -0.000799790325947 + 29 0.002003451635356 -0.004089629251444 0.002675754055082 + 29 0.003151716072199 0.004013010079370 -0.000227997318483 + 29 -0.001655502841606 -0.000599383017403 0.002657223985571 + 29 -0.003528571147254 0.000762445065306 0.007371147610836 + 29 -0.003220756081894 -0.000820274012411 0.001994866573154 + 29 0.001276905448047 -0.001219519252963 0.000247219817118 + 29 0.001534847317092 -0.000338323918815 0.003432667919325 + 29 0.000823826679366 0.000846043494725 -0.002553327279272 + 29 -0.002367039364006 -0.000145826380000 0.005813269548306 + 29 0.002432554127514 -0.003796295449969 0.001856901908180 + 29 0.002930583228883 0.000453294064298 0.002551543177246 + 29 0.000231308971889 0.000695382432956 0.003143610949003 + 29 0.001791145374171 -0.000775176420338 -0.000097930124457 + 29 0.001058249726068 -0.000281035580240 -0.004559147263607 + 29 -0.000800003906690 0.000928387187262 0.002144443151270 + 29 0.002226927810024 0.000052400436342 -0.003439158672513 + 29 -0.000178507355846 0.000043861810967 -0.000215169229024 + 29 -0.000139531843187 0.003128934791225 -0.000074879078927 + 29 0.002108770648289 0.002708737220397 0.000187031344278 + 29 0.001908169739606 -0.001335724903704 -0.003663115885502 + 29 0.000508186483899 0.004798810438815 -0.000509374512334 + 29 -0.000135061757876 -0.000441344586080 0.003369374955557 + 29 0.000513630411263 -0.000293287295097 0.002706193177325 + 29 0.002822724536869 -0.001307750673982 0.001866156716854 + 29 0.002123393702466 0.001347717304269 -0.002265236525372 + 29 -0.001747027039079 -0.000645300038576 -0.001630494720488 + 29 -0.000995840872007 -0.001039381304805 -0.000406737741572 + 29 0.002557772198166 -0.000419909758551 0.003260857535733 + 29 -0.002232249221905 -0.000246836463938 0.003375982153490 + 29 -0.002507188816860 0.001977711769476 -0.001777473266894 + 29 -0.000155323814733 -0.002781119983375 -0.000337490016143 + 29 0.002543315995436 -0.002857010071600 0.000385678809503 + 29 -0.002305286453523 0.001222513620986 0.000762728211129 + 29 -0.004687368998550 0.000778625213042 0.001076698806336 + 29 0.002827436395300 0.000048381275729 -0.001182867899526 + 29 -0.001691900734094 -0.006218911010181 -0.003728869272635 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459086E+06 + 29 0.1661711429E+03 -0.1678834150E+04 0.1899643853E+02 + 29 0.1662668020E+03 -0.1678820563E+04 0.1899912196E+02 + 29 0.1661927520E+03 -0.1678716754E+04 0.1899890623E+02 + 29 0.1662162977E+03 -0.1678398805E+04 0.1900185934E+02 + 29 0.1662436506E+03 -0.1678503196E+04 0.1900090984E+02 + 29 0.1662958928E+03 -0.1678132622E+04 0.1900472926E+02 + 29 0.1661959499E+03 -0.1678633827E+04 0.1900388431E+02 + 29 0.1662102609E+03 -0.1679134838E+04 0.1899147583E+02 + 29 0.1663314868E+03 -0.1678591392E+04 0.1900047985E+02 + 29 0.1662183014E+03 -0.1679278650E+04 0.1899318847E+02 + 29 0.1662275995E+03 -0.1678298934E+04 0.1900244793E+02 + 29 0.1663190973E+03 -0.1678492690E+04 0.1900270763E+02 + 29 0.1661873412E+03 -0.1678413489E+04 0.1899948667E+02 + 29 0.1663041455E+03 -0.1678166097E+04 0.1900406752E+02 + 29 0.1662875577E+03 -0.1678860439E+04 0.1899654190E+02 + 29 0.1662666171E+03 -0.1678365915E+04 0.1900236112E+02 + 29 0.1663014972E+03 -0.1678475360E+04 0.1900124938E+02 + 29 0.1661401149E+03 -0.1678724959E+04 0.1900234336E+02 + 29 0.1662166902E+03 -0.1678749393E+04 0.1899663958E+02 + 29 0.1662320063E+03 -0.1678656411E+04 0.1899516551E+02 + 29 0.1662261230E+03 -0.1678446759E+04 0.1899899121E+02 + 29 0.1662836116E+03 -0.1678944636E+04 0.1899565903E+02 + 29 0.1662509336E+03 -0.1678849174E+04 0.1899976137E+02 + 29 0.1662206385E+03 -0.1678601965E+04 0.1899933351E+02 + 29 0.1661933377E+03 -0.1679244617E+04 0.1899100641E+02 + 29 0.1663300695E+03 -0.1678033823E+04 0.1900619607E+02 + 29 0.1662621326E+03 -0.1678224217E+04 0.1899909587E+02 + 29 0.1663468107E+03 -0.1678597696E+04 0.1899999505E+02 + 29 0.1663491112E+03 -0.1677918171E+04 0.1900817017E+02 + 29 0.1661604549E+03 -0.1678702818E+04 0.1899452332E+02 + 29 0.1663210508E+03 -0.1678194192E+04 0.1900295955E+02 + 29 0.1661809073E+03 -0.1678473586E+04 0.1900111568E+02 + 29 0.1661644413E+03 -0.1678617072E+04 0.1900072601E+02 + 29 0.1663750467E+03 -0.1678068009E+04 0.1900962442E+02 + 29 0.1662704953E+03 -0.1678558777E+04 0.1899575049E+02 + 29 0.1661813744E+03 -0.1678697278E+04 0.1899539426E+02 + 29 0.1663434139E+03 -0.1678586138E+04 0.1899842738E+02 + 29 0.1663372139E+03 -0.1678494041E+04 0.1900212705E+02 + 29 0.1662146423E+03 -0.1678575564E+04 0.1899459377E+02 + 29 0.1662197218E+03 -0.1678535358E+04 0.1900022246E+02 + 29 0.1662275452E+03 -0.1678474603E+04 0.1900397398E+02 + 29 0.1662097354E+03 -0.1678553551E+04 0.1899760718E+02 + 29 0.1662091757E+03 -0.1678481967E+04 0.1899769204E+02 + 29 0.1662923411E+03 -0.1678238538E+04 0.1900298113E+02 + 29 0.1662088506E+03 -0.1678774451E+04 0.1899727660E+02 + 29 0.1662636293E+03 -0.1678468914E+04 0.1900039997E+02 + 29 0.1662388663E+03 -0.1678347392E+04 0.1900188893E+02 + 29 0.1661585757E+03 -0.1679048245E+04 0.1899359300E+02 + 29 0.1662798129E+03 -0.1677932669E+04 0.1900362570E+02 + 29 0.1662877951E+03 -0.1678418229E+04 0.1899927895E+02 + 29 0.1664104871E+03 -0.1678269982E+04 0.1900121992E+02 + 29 0.1663686564E+03 -0.1677940018E+04 0.1900520671E+02 + 29 0.1663304229E+03 -0.1678237755E+04 0.1900010492E+02 + 29 0.1662350796E+03 -0.1678356575E+04 0.1900066581E+02 + 29 0.1661969550E+03 -0.1678437765E+04 0.1899981283E+02 + 29 0.1663094799E+03 -0.1678026493E+04 0.1900420734E+02 + 29 0.1662836231E+03 -0.1678206274E+04 0.1900069717E+02 + 29 0.1661677571E+03 -0.1678537900E+04 0.1899810271E+02 + 29 0.1662501050E+03 -0.1678726702E+04 0.1899836163E+02 + 29 0.1662025363E+03 -0.1678386226E+04 0.1900225047E+02 + 29 0.1662371999E+03 -0.1678371008E+04 0.1899959401E+02 + 29 0.1662139288E+03 -0.1678700367E+04 0.1899557268E+02 + 29 0.1662652464E+03 -0.1678164460E+04 0.1900616436E+02 + 29 0.1662519134E+03 -0.1678712561E+04 0.1899677195E+02 + 29 0.1662957786E+03 -0.1678287232E+04 0.1900142665E+02 + 29 0.1662473169E+03 -0.1678511066E+04 0.1899695262E+02 + 29 0.1662823420E+03 -0.1677851944E+04 0.1900693494E+02 + 29 0.1662304633E+03 -0.1678306870E+04 0.1899892569E+02 + 29 0.1662320854E+03 -0.1678482751E+04 0.1899923401E+02 + 29 0.1662714219E+03 -0.1677964334E+04 0.1900556732E+02 + 29 0.1662927749E+03 -0.1678588201E+04 0.1899860200E+02 + 29 0.1661973034E+03 -0.1678487008E+04 0.1899759352E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6700000000E+02, Etot,Ep,Ek (eV) = -0.3576747022E+06 -0.3576757514E+06 0.1049165081E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6700000000E+02 0.11273E+03 0.50000E+03 0.46774E+03 0.10000E+03 0.31339E+05 + TOTAL MOMENTUM + 0.98067E+00 -0.91475E+00 0.41205E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.5332849463E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717715E+03 -0.273102E+01 0.415354E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.273106E+01 0.718768E+03 -0.245112E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.415360E+00 -0.245099E+00 0.718337E+03 + Pressure Internal(Hartree/bohr^3) + -0.4572485361E-02 0.1739916539E-04 -0.2646193007E-05 + 0.1739916539E-04 -0.4579194389E-02 0.1561539624E-05 + -0.2646193007E-05 0.1561539624E-05 -0.4576451572E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997992973163491 0.997755364240211 0.999330905895541 1 1 1 + 29 0.153095091810117 0.173210385015595 0.981102706188538 1 1 1 + 29 0.156867016310272 0.983170627739581 0.241737853295510 1 1 1 + 29 0.009235950205401 0.167881011868783 0.263329456970022 1 1 1 + 29 0.972528372149988 0.998818911820043 0.475857838804806 1 1 1 + 29 0.163289296462742 0.151252405512724 0.503190793302290 1 1 1 + 29 0.177974551607635 0.989293789472344 0.735203620178266 1 1 1 + 29 0.003700530641597 0.159717429330137 0.728681077786073 1 1 1 + 29 0.992934379656556 0.312227180320193 0.021163942370743 1 1 1 + 29 0.146305095963257 0.479201451823636 0.026418839030321 1 1 1 + 29 0.169805218905391 0.336416933833810 0.294299580416187 1 1 1 + 29 0.008378988588994 0.514949074236191 0.268673133525710 1 1 1 + 29 0.000804405813412 0.333034427092214 0.506250844344710 1 1 1 + 29 0.162115616354729 0.500439051797450 0.536394165033473 1 1 1 + 29 0.193380876713923 0.330695390211876 0.735887713160210 1 1 1 + 29 0.989207144647117 0.487389965577404 0.766686732104455 1 1 1 + 29 0.991553769188720 0.682534456739951 0.994835134149652 1 1 1 + 29 0.161397500632178 0.826513478651478 0.993820038982620 1 1 1 + 29 0.177375218288041 0.668407587410515 0.284164553271467 1 1 1 + 29 0.997705298354747 0.821966237710438 0.269149232717282 1 1 1 + 29 0.997354901691396 0.657547940556581 0.527444421481974 1 1 1 + 29 0.185826848334986 0.828791376481589 0.508140010433768 1 1 1 + 29 0.151785781461692 0.649151140330964 0.776076547973501 1 1 1 + 29 0.000007099101217 0.853859986112497 0.722194981641525 1 1 1 + 29 0.336182211950374 0.015897369505176 0.021894943993791 1 1 1 + 29 0.508414438758670 0.157639348078995 0.963698879249709 1 1 1 + 29 0.508140799094019 0.000718792895165 0.237090166388484 1 1 1 + 29 0.322468577841540 0.163917601443206 0.278643016081662 1 1 1 + 29 0.347668363752947 0.011660324625906 0.493557603676663 1 1 1 + 29 0.514366774283811 0.178544076242701 0.493655401124719 1 1 1 + 29 0.518191024433628 0.994967456195029 0.713312902686575 1 1 1 + 29 0.345608783613451 0.154410412099794 0.743623589122423 1 1 1 + 29 0.325803117920470 0.311701049705053 0.024459625328850 1 1 1 + 29 0.501219169884369 0.493417733288918 0.020837164861804 1 1 1 + 29 0.506946850085431 0.326639216899853 0.218417720706553 1 1 1 + 29 0.330956606518906 0.503701233772434 0.259953347050438 1 1 1 + 29 0.350435257070673 0.337732842515993 0.499030774770420 1 1 1 + 29 0.492638795928193 0.490293816648114 0.509511416820929 1 1 1 + 29 0.504133702361560 0.338711703611211 0.781172443061738 1 1 1 + 29 0.334185163229946 0.492773583542339 0.805736526232719 1 1 1 + 29 0.339830677163915 0.679613280786097 0.037566881908552 1 1 1 + 29 0.509573764865198 0.828007848033698 0.021157542632403 1 1 1 + 29 0.496516424790162 0.667280063526568 0.280395386897728 1 1 1 + 29 0.334404921173294 0.845386851617556 0.266477552421226 1 1 1 + 29 0.339980362917554 0.651316832340053 0.540962139108616 1 1 1 + 29 0.500098138122195 0.836782214418829 0.499901854720172 1 1 1 + 29 0.493443331225937 0.657766010322897 0.782234029301185 1 1 1 + 29 0.353203999766544 0.835025225744807 0.772289390530654 1 1 1 + 29 0.660807586769074 0.002961941987096 0.975386287157032 1 1 1 + 29 0.838646852078157 0.154865084008513 0.001282261911095 1 1 1 + 29 0.815242459481923 0.011115482521444 0.229656365513647 1 1 1 + 29 0.649653489466200 0.163507289915371 0.235324492136656 1 1 1 + 29 0.679237203611743 0.010643109898453 0.485903097298734 1 1 1 + 29 0.822813123155284 0.178596233069800 0.503677424740032 1 1 1 + 29 0.819780962449066 0.990448593091757 0.738108500438803 1 1 1 + 29 0.681506772725941 0.184375109347425 0.754178640704054 1 1 1 + 29 0.682916478785094 0.333619509913972 0.995030513579258 1 1 1 + 29 0.852027936884677 0.499148777343269 0.029284570325484 1 1 1 + 29 0.813838527155855 0.320115174009059 0.256165310611017 1 1 1 + 29 0.659001919512180 0.509322835956920 0.235113240378434 1 1 1 + 29 0.662339889616102 0.350446189898913 0.516756142520745 1 1 1 + 29 0.837405403880450 0.493350870399936 0.471341416022911 1 1 1 + 29 0.834197930097925 0.341965065088670 0.758595642900360 1 1 1 + 29 0.668959491117797 0.515539587713404 0.737449457510895 1 1 1 + 29 0.677033714140186 0.663863568949586 0.986526068189256 1 1 1 + 29 0.829436077909572 0.845759882259253 0.020287231222155 1 1 1 + 29 0.826784527386949 0.674887791006827 0.237393227224072 1 1 1 + 29 0.665443851526028 0.838862108571208 0.272225082720585 1 1 1 + 29 0.676204956158280 0.658775615381500 0.491260131753135 1 1 1 + 29 0.834123369284937 0.818247248246595 0.497470338069859 1 1 1 + 29 0.833922046239530 0.675368073649361 0.767607293118520 1 1 1 + 29 0.663533215216318 0.829596523530014 0.756708370097308 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002007026836511 -0.002244635759790 -0.000669094104459 1 1 1 + 29 0.153095091810117 0.173210385015595 -0.018897293811461 1 1 1 + 29 0.156867016310272 -0.016829372260420 0.241737853295509 1 1 1 + 29 0.009235950205401 0.167881011868783 0.263329456970022 1 1 1 + 29 -0.027471627850013 -0.001181088179958 0.475857838804806 1 1 1 + 29 0.163289296462742 0.151252405512724 0.503190793302291 1 1 1 + 29 0.177974551607634 -0.010706210527656 0.735203620178267 1 1 1 + 29 0.003700530641597 0.159717429330138 0.728681077786073 1 1 1 + 29 -0.007065620343444 0.312227180320193 0.021163942370743 1 1 1 + 29 0.146305095963257 0.479201451823637 0.026418839030321 1 1 1 + 29 0.169805218905391 0.336416933833810 0.294299580416187 1 1 1 + 29 0.008378988588994 0.514949074236191 0.268673133525711 1 1 1 + 29 0.000804405813412 0.333034427092214 0.506250844344710 1 1 1 + 29 0.162115616354729 0.500439051797450 0.536394165033473 1 1 1 + 29 0.193380876713923 0.330695390211875 0.735887713160210 1 1 1 + 29 -0.010792855352882 0.487389965577403 0.766686732104456 1 1 1 + 29 -0.008446230811280 0.682534456739949 -0.005164865850348 1 1 1 + 29 0.161397500632178 0.826513478651477 -0.006179961017381 1 1 1 + 29 0.177375218288041 0.668407587410515 0.284164553271467 1 1 1 + 29 -0.002294701645253 0.821966237710438 0.269149232717281 1 1 1 + 29 -0.002645098308604 0.657547940556580 0.527444421481974 1 1 1 + 29 0.185826848334987 0.828791376481588 0.508140010433768 1 1 1 + 29 0.151785781461691 0.649151140330964 0.776076547973501 1 1 1 + 29 0.000007099101217 0.853859986112496 0.722194981641524 1 1 1 + 29 0.336182211950374 0.015897369505177 0.021894943993791 1 1 1 + 29 0.508414438758670 0.157639348078996 -0.036301120750291 1 1 1 + 29 0.508140799094018 0.000718792895165 0.237090166388484 1 1 1 + 29 0.322468577841540 0.163917601443206 0.278643016081661 1 1 1 + 29 0.347668363752946 0.011660324625907 0.493557603676663 1 1 1 + 29 0.514366774283811 0.178544076242701 0.493655401124720 1 1 1 + 29 0.518191024433629 -0.005032543804971 0.713312902686575 1 1 1 + 29 0.345608783613451 0.154410412099794 0.743623589122424 1 1 1 + 29 0.325803117920471 0.311701049705053 0.024459625328850 1 1 1 + 29 0.501219169884368 0.493417733288917 0.020837164861804 1 1 1 + 29 0.506946850085430 0.326639216899853 0.218417720706553 1 1 1 + 29 0.330956606518906 0.503701233772434 0.259953347050437 1 1 1 + 29 0.350435257070673 0.337732842515992 0.499030774770420 1 1 1 + 29 0.492638795928193 0.490293816648113 0.509511416820930 1 1 1 + 29 0.504133702361560 0.338711703611211 0.781172443061738 1 1 1 + 29 0.334185163229946 0.492773583542338 0.805736526232720 1 1 1 + 29 0.339830677163914 0.679613280786098 0.037566881908553 1 1 1 + 29 0.509573764865198 0.828007848033697 0.021157542632403 1 1 1 + 29 0.496516424790163 0.667280063526567 0.280395386897728 1 1 1 + 29 0.334404921173294 0.845386851617557 0.266477552421226 1 1 1 + 29 0.339980362917554 0.651316832340053 0.540962139108616 1 1 1 + 29 0.500098138122196 0.836782214418830 0.499901854720172 1 1 1 + 29 0.493443331225937 0.657766010322897 0.782234029301184 1 1 1 + 29 0.353203999766544 0.835025225744807 0.772289390530655 1 1 1 + 29 0.660807586769073 0.002961941987095 -0.024613712842969 1 1 1 + 29 0.838646852078157 0.154865084008513 0.001282261911095 1 1 1 + 29 0.815242459481922 0.011115482521445 0.229656365513647 1 1 1 + 29 0.649653489466200 0.163507289915371 0.235324492136656 1 1 1 + 29 0.679237203611742 0.010643109898453 0.485903097298735 1 1 1 + 29 0.822813123155284 0.178596233069800 0.503677424740032 1 1 1 + 29 0.819780962449068 -0.009551406908243 0.738108500438803 1 1 1 + 29 0.681506772725942 0.184375109347425 0.754178640704054 1 1 1 + 29 0.682916478785095 0.333619509913973 -0.004969486420742 1 1 1 + 29 0.852027936884678 0.499148777343269 0.029284570325483 1 1 1 + 29 0.813838527155856 0.320115174009060 0.256165310611016 1 1 1 + 29 0.659001919512179 0.509322835956920 0.235113240378434 1 1 1 + 29 0.662339889616102 0.350446189898912 0.516756142520745 1 1 1 + 29 0.837405403880449 0.493350870399935 0.471341416022910 1 1 1 + 29 0.834197930097925 0.341965065088670 0.758595642900360 1 1 1 + 29 0.668959491117798 0.515539587713405 0.737449457510895 1 1 1 + 29 0.677033714140186 0.663863568949586 -0.013473931810743 1 1 1 + 29 0.829436077909572 0.845759882259252 0.020287231222154 1 1 1 + 29 0.826784527386949 0.674887791006827 0.237393227224072 1 1 1 + 29 0.665443851526026 0.838862108571208 0.272225082720584 1 1 1 + 29 0.676204956158279 0.658775615381499 0.491260131753135 1 1 1 + 29 0.834123369284937 0.818247248246596 0.497470338069860 1 1 1 + 29 0.833922046239531 0.675368073649361 0.767607293118520 1 1 1 + 29 0.663533215216319 0.829596523530013 0.756708370097307 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.250826908689929 0.058474947538930 0.161147109090743 + 29 -0.821186778459226 1.011233551512374 -0.395391833931804 + 29 -0.212755088391806 -0.804032665947958 -0.555748981300260 + 29 0.610919349850670 0.333415837496602 0.262311426372828 + 29 -0.653905207611886 -0.355597545394273 -0.175745805473499 + 29 -0.124421582622444 -0.169539756396935 -0.244385427860109 + 29 0.033968964770369 -0.534499144730652 -0.864574804439076 + 29 0.717760607714165 0.131070900627253 -0.623750386155896 + 29 0.224256392176454 -1.166790257881923 0.501926986458816 + 29 -0.904159293833906 -0.439085904022200 0.687940295058251 + 29 0.053490748557090 0.058998873331081 0.828745288647681 + 29 0.035074592847603 0.395027393919150 0.020876166998022 + 29 0.239095309948527 -0.011169984881327 -0.107285339214564 + 29 -0.554800072517691 -0.005340827476481 0.788067672926201 + 29 1.142271793161073 0.627854422407944 -0.473224814158560 + 29 -0.543656979715492 -0.450342645850008 0.095910805735728 + 29 -0.250763993181835 0.534610879521009 -0.514084767509094 + 29 -0.399296184002231 -0.392003593823476 -0.078048986397690 + 29 0.337102183297474 0.047003681652161 0.551458398271370 + 29 -0.471400869782226 -0.042808370935872 0.380116799511243 + 29 -0.068289924833245 -0.547400799641213 0.284251014871186 + 29 0.487968399831561 -0.080534036475930 -0.590240728273828 + 29 -1.032818549898129 -0.635491701856165 -0.063817853632190 + 29 -0.239264624357066 1.018962411651066 -0.875037259240783 + 29 0.473210482716603 0.611325111988290 0.670533025568427 + 29 0.354760062756208 -0.305637024172340 -1.052026490633216 + 29 0.479537691076475 -0.160137987239237 -0.646635324454208 + 29 -0.553269020655918 -0.315267526530064 0.969453846019235 + 29 0.329792081933260 1.032242418078420 -0.311351653782512 + 29 0.335706958822642 0.191154799904392 -0.491854825738741 + 29 0.462406547098054 -0.821509951150238 -1.002627074374483 + 29 0.483239113032301 -0.601166161886492 -0.009962273427629 + 29 -0.068437457626000 -0.507800731831252 0.405955783184581 + 29 0.133801135656056 -0.919103041214814 0.371994258118580 + 29 0.343687292586255 0.044374768915968 -1.089564471344043 + 29 0.043097882438683 0.453951154654726 0.180342851651475 + 29 0.413971774446709 0.583535200453292 -0.269796909235694 + 29 -0.766297842174614 -0.841733991979325 -0.038775812669076 + 29 0.244936470868109 0.001266250608360 0.867866862737144 + 29 0.412707802774488 -0.569608884649987 0.526940261028836 + 29 0.603079055818248 0.670148263510177 0.751643856142075 + 29 0.063300032282241 -0.173786831821243 0.202998190661441 + 29 -0.076963907733827 -0.025646610507695 0.468878698895049 + 29 -0.340842720396533 0.403179612694812 0.655519522474614 + 29 0.559492096253424 -0.575247973677025 0.240397459775660 + 29 -0.114031262467610 0.638910757723277 -0.094411731383492 + 29 -0.531375707461317 -0.234773983820273 0.469876301143264 + 29 0.768989351492673 -0.171949468457993 0.197997906423739 + 29 -0.250761121402629 0.275902624624346 -0.517065965489252 + 29 0.217974746117312 -0.633846235128260 0.664493694642640 + 29 -0.911720044131979 0.244060681443197 -0.796657389619958 + 29 -1.090962407850801 -0.329735514922875 0.287361045215589 + 29 0.624892190034870 0.416766404592431 -0.392068420353232 + 29 -0.634671690024395 0.241821972620522 0.166473531862675 + 29 -0.724914099426498 -0.655021686333372 -0.361914203910119 + 29 0.717598455344148 1.019881671353122 0.414728239266743 + 29 0.587657774691286 -0.577392852796480 -0.280353846370744 + 29 0.733287965580591 0.239028559934916 0.347993910724371 + 29 -0.851057712811156 -0.419841835053319 0.200591122059736 + 29 -0.709479303568102 0.707356482694224 -0.714664520594646 + 29 -0.103315363192694 0.477031042105570 0.611728306978769 + 29 0.349214644261491 -0.352849257048731 -0.800454113040797 + 29 -0.261656763379287 0.218994263997950 0.337503100554542 + 29 -0.209050948123531 0.832787127514126 -0.744035047269025 + 29 0.653011838930602 -0.084449283054538 -0.935935628357937 + 29 0.112850316886363 0.372854070210932 0.862052738894739 + 29 -0.329966189721610 0.610964315355817 -0.479084796564168 + 29 -0.058717440337116 0.482156341132744 0.674674529758692 + 29 0.594784037129994 -0.358124884534036 -0.499457779763624 + 29 0.483405479130710 -0.622839053282077 -0.327080432125156 + 29 -0.370282328860248 0.286162640171843 0.657797810802384 + 29 0.032912944044311 0.565886256090688 0.620976009472209 + Velocity (bohr/fs) + 29 0.001726531466985 -0.000324945579580 -0.003012491630177 + 29 0.000539827199755 -0.005687647633568 -0.000417048610998 + 29 0.000874065620614 -0.000195506723779 0.000280873054304 + 29 -0.002377970410562 0.001125690955087 -0.000885615861798 + 29 -0.003511236902151 0.000503489145548 -0.000899377345087 + 29 0.001613224544250 -0.002574192121227 0.003276282096982 + 29 0.001131423651521 0.000179391565146 0.003271463088240 + 29 -0.003637687801861 -0.003569317329275 0.001080669677968 + 29 -0.002588823445027 0.000601376055076 0.001863330649811 + 29 0.000844754264119 -0.001826389895843 -0.000573519326611 + 29 -0.002625011916327 0.000679426800931 0.002652647173049 + 29 0.000784741112740 0.000593391933687 0.003024220372838 + 29 -0.001371488392174 -0.000898811069539 -0.001165594000359 + 29 0.002655971326198 0.001996641764115 0.002015037512502 + 29 0.000606231815585 -0.004466255537445 0.000840945681010 + 29 0.001991996479270 0.001397517323329 0.003149412946436 + 29 -0.001351672693405 -0.000191606589520 0.002846140518843 + 29 0.001909669426435 0.001855595700469 0.000076975843272 + 29 0.000555287252610 0.000836726322382 0.002011504507486 + 29 0.003517621242976 -0.002949424574788 0.000497072276526 + 29 0.000715544571037 0.000500606377300 0.003050782956950 + 29 0.000666569427662 -0.001814319472124 0.005534133935531 + 29 0.003190357077444 -0.001783078477549 0.003301616670536 + 29 0.002192455266478 0.000249725582935 0.000774138080726 + 29 -0.002762958353189 -0.000857643120829 0.000671251839531 + 29 -0.001694161169540 0.001087303012355 0.000313913667093 + 29 -0.002199998934745 0.004287737597269 0.002710271071136 + 29 0.001869749019810 -0.001138331860040 -0.000062604237368 + 29 0.002167655593284 -0.000524660825287 -0.000523430534712 + 29 -0.000416386666767 0.001254794665463 0.002541301248455 + 29 0.001181872810236 0.004309399986489 -0.000750215279304 + 29 0.000919653239636 0.001655150109071 -0.002554590716743 + 29 0.000446300358052 -0.001066932997631 0.000391822667796 + 29 -0.001007248114779 0.003661814523410 0.000485057241862 + 29 -0.001023235332041 -0.002180844348103 0.001449161822118 + 29 -0.000548921526642 -0.001325060395712 -0.000890821093172 + 29 0.001970853018879 -0.004448828645400 0.002876488795028 + 29 0.003520522654280 0.004443374552732 -0.000227784187189 + 29 -0.001802623178509 -0.000628440220658 0.002522915012329 + 29 -0.003808870518339 0.000964072545664 0.007547980717154 + 29 -0.003544416402562 -0.001053887828996 0.001863926487184 + 29 0.001315640682881 -0.001224381467507 0.000197122948327 + 29 0.001628762461371 -0.000345754521654 0.003451216018523 + 29 0.000961104018620 0.000766040985053 -0.002862646894626 + 29 -0.002639177505046 0.000017225346023 0.006004203899010 + 29 0.002576856351935 -0.004156372633406 0.001968001011253 + 29 0.003220474947725 0.000543144274923 0.002529095881928 + 29 0.000014503674189 0.000776784106820 0.003226927892138 + 29 0.001947187342673 -0.000890715970451 0.000050202407994 + 29 0.001042645264376 -0.000106997075075 -0.004960849620760 + 29 -0.000569250869758 0.000897897863215 0.002477263952202 + 29 0.002648276899414 0.000151061540825 -0.003678622525200 + 29 -0.000370341091864 -0.000076762952244 -0.000109645622549 + 29 0.000040459547244 0.003200488197784 -0.000126744739182 + 29 0.002417754687389 0.003024814497626 0.000301946994053 + 29 0.001785937284279 -0.001696142806220 -0.003951949650634 + 29 0.000358620334737 0.005185514074006 -0.000449684758063 + 29 -0.000357293471604 -0.000531062227612 0.003419434747481 + 29 0.000786405177785 -0.000182916776968 0.002771537058060 + 29 0.003160265271204 -0.001573712746737 0.002160125063908 + 29 0.002251976412696 0.001268211591260 -0.002548312812779 + 29 -0.001929340182263 -0.000572276296786 -0.001470135983169 + 29 -0.000965684945728 -0.001152090534078 -0.000524544525598 + 29 0.002733900964366 -0.000683143464704 0.003626312955646 + 29 -0.002526779221579 -0.000233402843797 0.003803349167822 + 29 -0.002654453304309 0.001958299105263 -0.002111523988240 + 29 -0.000066226284430 -0.003087918637958 -0.000213261396832 + 29 0.002677098116017 -0.003129075595137 0.000205880661261 + 29 -0.002584124411553 0.001384282968870 0.000942222631002 + 29 -0.005043092857652 0.000996394717452 0.001221299897532 + 29 0.003065373689981 -0.000033080568544 -0.001431241603295 + 29 -0.001778430359548 -0.006668085045732 -0.004080403582211 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459086E+06 + 29 0.1661717690E+03 -0.1678823086E+04 0.1899639364E+02 + 29 0.1662643216E+03 -0.1678823111E+04 0.1899907254E+02 + 29 0.1661928615E+03 -0.1678720610E+04 0.1899890711E+02 + 29 0.1662154427E+03 -0.1678397300E+04 0.1900184615E+02 + 29 0.1662434050E+03 -0.1678509085E+04 0.1900097788E+02 + 29 0.1662932415E+03 -0.1678137048E+04 0.1900465209E+02 + 29 0.1661970053E+03 -0.1678628306E+04 0.1900395893E+02 + 29 0.1662097428E+03 -0.1679131464E+04 0.1899148403E+02 + 29 0.1663303609E+03 -0.1678594357E+04 0.1900047489E+02 + 29 0.1662184841E+03 -0.1679281253E+04 0.1899333844E+02 + 29 0.1662267865E+03 -0.1678311439E+04 0.1900248009E+02 + 29 0.1663184697E+03 -0.1678495883E+04 0.1900267428E+02 + 29 0.1661870257E+03 -0.1678417286E+04 0.1899948157E+02 + 29 0.1663036270E+03 -0.1678172994E+04 0.1900411939E+02 + 29 0.1662869003E+03 -0.1678861127E+04 0.1899649161E+02 + 29 0.1662641374E+03 -0.1678367950E+04 0.1900231688E+02 + 29 0.1663003532E+03 -0.1678480034E+04 0.1900123772E+02 + 29 0.1661405414E+03 -0.1678724187E+04 0.1900237644E+02 + 29 0.1662175828E+03 -0.1678749667E+04 0.1899668792E+02 + 29 0.1662299809E+03 -0.1678665914E+04 0.1899512590E+02 + 29 0.1662257691E+03 -0.1678445755E+04 0.1899898893E+02 + 29 0.1662824608E+03 -0.1678953178E+04 0.1899566091E+02 + 29 0.1662513364E+03 -0.1678836580E+04 0.1899982101E+02 + 29 0.1662203533E+03 -0.1678599856E+04 0.1899926477E+02 + 29 0.1661937176E+03 -0.1679242311E+04 0.1899109544E+02 + 29 0.1663289599E+03 -0.1678033967E+04 0.1900618510E+02 + 29 0.1662591097E+03 -0.1678226783E+04 0.1899898411E+02 + 29 0.1663468659E+03 -0.1678598322E+04 0.1900003306E+02 + 29 0.1663498601E+03 -0.1677922230E+04 0.1900820410E+02 + 29 0.1661608243E+03 -0.1678689802E+04 0.1899454441E+02 + 29 0.1663186620E+03 -0.1678187657E+04 0.1900290411E+02 + 29 0.1661825531E+03 -0.1678465737E+04 0.1900119028E+02 + 29 0.1661648080E+03 -0.1678609348E+04 0.1900071453E+02 + 29 0.1663732145E+03 -0.1678070199E+04 0.1900960882E+02 + 29 0.1662686056E+03 -0.1678560901E+04 0.1899570824E+02 + 29 0.1661804500E+03 -0.1678706248E+04 0.1899537462E+02 + 29 0.1663400570E+03 -0.1678583247E+04 0.1899839133E+02 + 29 0.1663325186E+03 -0.1678500010E+04 0.1900204661E+02 + 29 0.1662143318E+03 -0.1678585750E+04 0.1899457163E+02 + 29 0.1662203530E+03 -0.1678533736E+04 0.1900024127E+02 + 29 0.1662271012E+03 -0.1678477308E+04 0.1900402267E+02 + 29 0.1662086141E+03 -0.1678561087E+04 0.1899759410E+02 + 29 0.1662093731E+03 -0.1678477420E+04 0.1899769050E+02 + 29 0.1662906286E+03 -0.1678245951E+04 0.1900298866E+02 + 29 0.1662084726E+03 -0.1678770165E+04 0.1899726052E+02 + 29 0.1662620385E+03 -0.1678479718E+04 0.1900043049E+02 + 29 0.1662392696E+03 -0.1678344377E+04 0.1900191489E+02 + 29 0.1661585489E+03 -0.1679056816E+04 0.1899362687E+02 + 29 0.1662771035E+03 -0.1677938403E+04 0.1900364273E+02 + 29 0.1662866039E+03 -0.1678415861E+04 0.1899927627E+02 + 29 0.1664094075E+03 -0.1678263621E+04 0.1900119441E+02 + 29 0.1663672847E+03 -0.1677942866E+04 0.1900518099E+02 + 29 0.1663299937E+03 -0.1678237674E+04 0.1900006704E+02 + 29 0.1662386328E+03 -0.1678341830E+04 0.1900070919E+02 + 29 0.1661960305E+03 -0.1678430870E+04 0.1899978537E+02 + 29 0.1663083632E+03 -0.1678024502E+04 0.1900413811E+02 + 29 0.1662806194E+03 -0.1678216097E+04 0.1900067886E+02 + 29 0.1661690150E+03 -0.1678533551E+04 0.1899813315E+02 + 29 0.1662522445E+03 -0.1678718532E+04 0.1899840783E+02 + 29 0.1662026206E+03 -0.1678388166E+04 0.1900233703E+02 + 29 0.1662373203E+03 -0.1678374815E+04 0.1899962534E+02 + 29 0.1662152282E+03 -0.1678697236E+04 0.1899554445E+02 + 29 0.1662648493E+03 -0.1678155763E+04 0.1900614020E+02 + 29 0.1662504083E+03 -0.1678718142E+04 0.1899674847E+02 + 29 0.1662945988E+03 -0.1678282878E+04 0.1900139540E+02 + 29 0.1662455965E+03 -0.1678520242E+04 0.1899690656E+02 + 29 0.1662818736E+03 -0.1677845028E+04 0.1900689339E+02 + 29 0.1662306219E+03 -0.1678304026E+04 0.1899892866E+02 + 29 0.1662327008E+03 -0.1678469196E+04 0.1899929334E+02 + 29 0.1662695886E+03 -0.1677971099E+04 0.1900558934E+02 + 29 0.1662910883E+03 -0.1678590479E+04 0.1899860446E+02 + 29 0.1661944992E+03 -0.1678490843E+04 0.1899758417E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6800000000E+02, Etot,Ep,Ek (eV) = -0.3576745812E+06 -0.3576758092E+06 0.1228026380E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6800000000E+02 0.13195E+03 0.50000E+03 0.46280E+03 0.10000E+03 0.31471E+05 + TOTAL MOMENTUM + 0.10342E+01 -0.96375E+00 0.43469E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.6240975053E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717851E+03 -0.267093E+01 0.380343E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.267095E+01 0.718905E+03 -0.244904E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.380352E+00 -0.244890E+00 0.718481E+03 + Pressure Internal(Hartree/bohr^3) + -0.4573350696E-02 0.1701627682E-04 -0.2423154759E-05 + 0.1701627682E-04 -0.4580070082E-02 0.1560211153E-05 + -0.2423154759E-05 0.1560211153E-05 -0.4577368729E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998081068129804 0.997738705397905 0.999103239072316 1 1 1 + 29 0.153127826612733 0.172918884668795 0.981075566481116 1 1 1 + 29 0.156912214241186 0.983166469335770 0.241764748057250 1 1 1 + 29 0.009112761036055 0.167934976615483 0.263260274188964 1 1 1 + 29 0.972357348207443 0.998846575787259 0.475792215537071 1 1 1 + 29 0.163370841721886 0.151124857448332 0.503439120502845 1 1 1 + 29 0.178030895618883 0.989306495826463 0.735458086847369 1 1 1 + 29 0.003513597614258 0.159538015315748 0.728768680924758 1 1 1 + 29 0.992803347989586 0.312265408247960 0.021298456080977 1 1 1 + 29 0.146353659694336 0.479113184245262 0.026368606179394 1 1 1 + 29 0.169673570823317 0.336450499011597 0.294489877768274 1 1 1 + 29 0.008417987618938 0.514975988678492 0.268899772155955 1 1 1 + 29 0.000734148186458 0.332989556486336 0.506164533607325 1 1 1 + 29 0.162252315908610 0.500538939223598 0.536537059422983 1 1 1 + 29 0.193403211414368 0.330467649599096 0.735955755912959 1 1 1 + 29 0.989310561598142 0.487463001112670 0.766921975342775 1 1 1 + 29 0.991487925733070 0.682521138743579 0.995054021957085 1 1 1 + 29 0.161495791673639 0.826609014557067 0.993826631339068 1 1 1 + 29 0.177400631942213 0.668449102807802 0.284309662827469 1 1 1 + 29 0.997884505373360 0.821819039020461 0.269182535398905 1 1 1 + 29 0.997391162596084 0.657576800708220 0.527670291913311 1 1 1 + 29 0.185856772827083 0.828701206921067 0.508561332410918 1 1 1 + 29 0.151952545587007 0.649066411226385 0.776324882861521 1 1 1 + 29 0.000118413662569 0.853865353988366 0.722262224805169 1 1 1 + 29 0.336040732239650 0.015850207582530 0.021938268294235 1 1 1 + 29 0.508327236299408 0.157695858875898 0.963733454592976 1 1 1 + 29 0.508027428218289 0.000934337530178 0.237300251572097 1 1 1 + 29 0.322565948486897 0.163862877714183 0.278628157891280 1 1 1 + 29 0.347774461456410 0.011626873391561 0.493521602957777 1 1 1 + 29 0.514343605224742 0.178605491480487 0.493851188842013 1 1 1 + 29 0.518246897374296 0.995188705907780 0.713267136141208 1 1 1 + 29 0.345651397628632 0.154497385575455 0.743432064670710 1 1 1 + 29 0.325825915216129 0.311651242013224 0.024484762015510 1 1 1 + 29 0.501167863368682 0.493607279880037 0.020869651395450 1 1 1 + 29 0.506893277349847 0.326529844907645 0.218537848507514 1 1 1 + 29 0.330928854315490 0.503631796520538 0.259884633018938 1 1 1 + 29 0.350530924609838 0.337506283114182 0.499249378431049 1 1 1 + 29 0.492820208826191 0.490521907626533 0.509494736380455 1 1 1 + 29 0.504041843286334 0.338680267081092 0.781352598665118 1 1 1 + 29 0.333991801275288 0.492825776377504 0.806297203441354 1 1 1 + 29 0.339649209959368 0.679555893792670 0.037698822728318 1 1 1 + 29 0.509639116420447 0.827947832360354 0.021170201650434 1 1 1 + 29 0.496598415444272 0.667262951903001 0.280649359920887 1 1 1 + 29 0.334455366904321 0.845422343101334 0.266255943862459 1 1 1 + 29 0.339844470417719 0.651321713678712 0.541410015765640 1 1 1 + 29 0.500227801057403 0.836569893484021 0.500050471075811 1 1 1 + 29 0.493608097361499 0.657794813071884 0.782418820376741 1 1 1 + 29 0.353199351272449 0.835065273566705 0.772529378339906 1 1 1 + 29 0.660906716060394 0.002915470104351 0.975395473014574 1 1 1 + 29 0.838697470510031 0.154864162598388 0.000903165680888 1 1 1 + 29 0.815220363033517 0.011158679984937 0.229850544573538 1 1 1 + 29 0.649793551009165 0.163517148594833 0.235045533478844 1 1 1 + 29 0.679214316378714 0.010636358634380 0.485898982139198 1 1 1 + 29 0.822819581675157 0.178754596470449 0.503666172157557 1 1 1 + 29 0.819906937802999 0.990604438495354 0.738134944213110 1 1 1 + 29 0.681591071022797 0.184283159822570 0.753877843722011 1 1 1 + 29 0.682930306400203 0.333882867310629 0.994999719865987 1 1 1 + 29 0.852004944665051 0.499120549074070 0.029537426463719 1 1 1 + 29 0.813883801824621 0.320108960435164 0.256371110761656 1 1 1 + 29 0.659164919234308 0.509239193010875 0.235282770262423 1 1 1 + 29 0.662453230738743 0.350506278359573 0.516558572301426 1 1 1 + 29 0.837306479100745 0.493324717183092 0.471239526460324 1 1 1 + 29 0.834151465632634 0.341905919803235 0.758552757180953 1 1 1 + 29 0.669097671711912 0.515499604739500 0.737729279198855 1 1 1 + 29 0.676902789039211 0.663852486845218 0.986821181532667 1 1 1 + 29 0.829302542679214 0.845855209325921 0.020119802121384 1 1 1 + 29 0.826783521326573 0.674729097706105 0.237382251603604 1 1 1 + 29 0.665578140912932 0.838702257180002 0.272233454472028 1 1 1 + 29 0.676071570184677 0.658847344648594 0.491336046627478 1 1 1 + 29 0.833867791031492 0.818301429462097 0.497565380619607 1 1 1 + 29 0.834077930168945 0.675364419576586 0.767493035448199 1 1 1 + 29 0.663444047651361 0.829259104617464 0.756395775398043 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001918931870197 -0.002261294602095 -0.000896760927684 1 1 1 + 29 0.153127826612732 0.172918884668795 -0.018924433518883 1 1 1 + 29 0.156912214241187 -0.016833530664230 0.241764748057250 1 1 1 + 29 0.009112761036055 0.167934976615483 0.263260274188965 1 1 1 + 29 -0.027642651792558 -0.001153424212742 0.475792215537070 1 1 1 + 29 0.163370841721886 0.151124857448332 0.503439120502846 1 1 1 + 29 0.178030895618882 -0.010693504173537 0.735458086847370 1 1 1 + 29 0.003513597614258 0.159538015315748 0.728768680924758 1 1 1 + 29 -0.007196652010413 0.312265408247961 0.021298456080978 1 1 1 + 29 0.146353659694335 0.479113184245263 0.026368606179394 1 1 1 + 29 0.169673570823316 0.336450499011597 0.294489877768275 1 1 1 + 29 0.008417987618939 0.514975988678492 0.268899772155956 1 1 1 + 29 0.000734148186458 0.332989556486336 0.506164533607324 1 1 1 + 29 0.162252315908610 0.500538939223598 0.536537059422983 1 1 1 + 29 0.193403211414369 0.330467649599096 0.735955755912959 1 1 1 + 29 -0.010689438401858 0.487463001112669 0.766921975342777 1 1 1 + 29 -0.008512074266930 0.682521138743578 -0.004945978042914 1 1 1 + 29 0.161495791673640 0.826609014557066 -0.006173368660932 1 1 1 + 29 0.177400631942213 0.668449102807802 0.284309662827469 1 1 1 + 29 -0.002115494626640 0.821819039020460 0.269182535398904 1 1 1 + 29 -0.002608837403916 0.657576800708219 0.527670291913311 1 1 1 + 29 0.185856772827083 0.828701206921066 0.508561332410917 1 1 1 + 29 0.151952545587006 0.649066411226385 0.776324882861521 1 1 1 + 29 0.000118413662569 0.853865353988365 0.722262224805169 1 1 1 + 29 0.336040732239650 0.015850207582531 0.021938268294235 1 1 1 + 29 0.508327236299408 0.157695858875898 -0.036266545407024 1 1 1 + 29 0.508027428218288 0.000934337530178 0.237300251572097 1 1 1 + 29 0.322565948486897 0.163862877714183 0.278628157891280 1 1 1 + 29 0.347774461456410 0.011626873391562 0.493521602957777 1 1 1 + 29 0.514343605224742 0.178605491480488 0.493851188842013 1 1 1 + 29 0.518246897374296 -0.004811294092220 0.713267136141209 1 1 1 + 29 0.345651397628632 0.154497385575455 0.743432064670710 1 1 1 + 29 0.325825915216130 0.311651242013225 0.024484762015510 1 1 1 + 29 0.501167863368682 0.493607279880036 0.020869651395451 1 1 1 + 29 0.506893277349847 0.326529844907646 0.218537848507514 1 1 1 + 29 0.330928854315490 0.503631796520538 0.259884633018938 1 1 1 + 29 0.350530924609838 0.337506283114181 0.499249378431049 1 1 1 + 29 0.492820208826192 0.490521907626532 0.509494736380455 1 1 1 + 29 0.504041843286334 0.338680267081093 0.781352598665118 1 1 1 + 29 0.333991801275288 0.492825776377503 0.806297203441355 1 1 1 + 29 0.339649209959368 0.679555893792671 0.037698822728318 1 1 1 + 29 0.509639116420447 0.827947832360354 0.021170201650435 1 1 1 + 29 0.496598415444272 0.667262951903000 0.280649359920887 1 1 1 + 29 0.334455366904322 0.845422343101335 0.266255943862459 1 1 1 + 29 0.339844470417719 0.651321713678712 0.541410015765640 1 1 1 + 29 0.500227801057404 0.836569893484022 0.500050471075811 1 1 1 + 29 0.493608097361499 0.657794813071884 0.782418820376740 1 1 1 + 29 0.353199351272449 0.835065273566705 0.772529378339906 1 1 1 + 29 0.660906716060393 0.002915470104350 -0.024604526985427 1 1 1 + 29 0.838697470510031 0.154864162598388 0.000903165680888 1 1 1 + 29 0.815220363033517 0.011158679984938 0.229850544573538 1 1 1 + 29 0.649793551009165 0.163517148594832 0.235045533478844 1 1 1 + 29 0.679214316378714 0.010636358634380 0.485898982139199 1 1 1 + 29 0.822819581675157 0.178754596470449 0.503666172157557 1 1 1 + 29 0.819906937803001 -0.009395561504646 0.738134944213110 1 1 1 + 29 0.681591071022798 0.184283159822570 0.753877843722011 1 1 1 + 29 0.682930306400204 0.333882867310630 -0.005000280134014 1 1 1 + 29 0.852004944665052 0.499120549074070 0.029537426463718 1 1 1 + 29 0.813883801824622 0.320108960435164 0.256371110761655 1 1 1 + 29 0.659164919234307 0.509239193010875 0.235282770262423 1 1 1 + 29 0.662453230738743 0.350506278359572 0.516558572301426 1 1 1 + 29 0.837306479100744 0.493324717183091 0.471239526460324 1 1 1 + 29 0.834151465632634 0.341905919803235 0.758552757180954 1 1 1 + 29 0.669097671711912 0.515499604739501 0.737729279198855 1 1 1 + 29 0.676902789039210 0.663852486845218 -0.013178818467332 1 1 1 + 29 0.829302542679214 0.845855209325920 0.020119802121384 1 1 1 + 29 0.826783521326573 0.674729097706105 0.237382251603604 1 1 1 + 29 0.665578140912930 0.838702257180003 0.272233454472027 1 1 1 + 29 0.676071570184676 0.658847344648593 0.491336046627478 1 1 1 + 29 0.833867791031492 0.818301429462097 0.497565380619607 1 1 1 + 29 0.834077930168945 0.675364419576586 0.767493035448199 1 1 1 + 29 0.663444047651362 0.829259104617463 0.756395775398042 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.239385220589465 0.062352606770809 0.146177596358718 + 29 -0.811390255553327 0.989639980236371 -0.398055770707119 + 29 -0.202312234118944 -0.804539930553699 -0.564560840102821 + 29 0.596459006218738 0.344860776086287 0.254413017515173 + 29 -0.664850008731381 -0.347116443741561 -0.173952330598161 + 29 -0.112168715002679 -0.175065758917710 -0.226225102417699 + 29 0.031705453910609 -0.536636096377677 -0.859925093774382 + 29 0.708400623859993 0.119570400609122 -0.616259013237086 + 29 0.204298626457538 -1.159593072825725 0.507715153610757 + 29 -0.894023907971152 -0.435226639233231 0.671816465920782 + 29 0.034655281468848 0.067552444879251 0.829117025915569 + 29 0.029241940681877 0.393221702803821 0.027935664894373 + 29 0.233759573027060 -0.020209607892804 -0.123197163570552 + 29 -0.544357873427220 0.014294705495934 0.783829016816176 + 29 1.145577474435454 0.609714522647418 -0.468134423709198 + 29 -0.531114194145759 -0.437826140482656 0.104794644623474 + 29 -0.261864952272180 0.530043077813190 -0.503234066964101 + 29 -0.389580468845391 -0.383109738812012 -0.080404731254471 + 29 0.333876170562498 0.049589679813095 0.548058001529137 + 29 -0.450282244593507 -0.051175799257815 0.368534490564478 + 29 -0.068987873066053 -0.545967615608514 0.289257939450337 + 29 0.478884097921874 -0.088428324191268 -0.573125101804547 + 29 -1.019115957672637 -0.644683440428212 -0.068791780114581 + 29 -0.224994643157806 1.017242602213357 -0.865780306627194 + 29 0.461725822811242 0.605010967303226 0.679181255185525 + 29 0.341788483657238 -0.294218570554062 -1.051208855121655 + 29 0.461361941815834 -0.139117481179624 -0.631720458811969 + 29 -0.542615662660108 -0.322260229396778 0.966211477973276 + 29 0.338011274170902 1.039607599372797 -0.318860336399482 + 29 0.315974510974456 0.192175698469923 -0.474827990712542 + 29 0.457488086600458 -0.797027874748428 -1.005074396966470 + 29 0.483710976406486 -0.589998351728715 -0.022760798362634 + 29 -0.058538433596999 -0.502913403685258 0.400098662788635 + 29 0.119158139781998 -0.901708519597288 0.353033351538051 + 29 0.336402578943092 0.031232002698947 -1.078185022043694 + 29 0.039900715932466 0.455027389415316 0.163897994880048 + 29 0.407156190114235 0.549202062834512 -0.258564142346925 + 29 -0.746395965792817 -0.814050560075338 -0.045583114988864 + 29 0.237058593487395 -0.009356761220163 0.878447033896885 + 29 0.401055126628640 -0.566484920564871 0.536760866333993 + 29 0.584571143343741 0.666161199028948 0.754938228034977 + 29 0.065531312961623 -0.183632553763045 0.189583202108702 + 29 -0.059508791501039 -0.024801896934641 0.484588943621342 + 29 -0.337706506560718 0.404664002293672 0.635189301516281 + 29 0.542962387384911 -0.568536764413448 0.251020397996453 + 29 -0.098820355015245 0.620363705025900 -0.094433853499780 + 29 -0.510285684661055 -0.228955059715289 0.477455466852025 + 29 0.758459158862373 -0.172673471349376 0.203876805342726 + 29 -0.232780119636647 0.276063388043977 -0.510339660547278 + 29 0.226884848606007 -0.629029335511094 0.641723623827518 + 29 -0.917021947944423 0.241561206707650 -0.771520083580131 + 29 -1.078318827497893 -0.333249095756698 0.277203536531409 + 29 0.620687902262755 0.413103253075886 -0.391000388385289 + 29 -0.633211651510704 0.260859890997247 0.169588549718273 + 29 -0.711975035259428 -0.634782245711556 -0.357896667196412 + 29 0.738322504171339 1.008141894978086 0.388816681498055 + 29 0.586965014761771 -0.558020794228747 -0.275337755294233 + 29 0.725515320822977 0.239476633653741 0.360683834336652 + 29 -0.850207640704064 -0.415441238823800 0.223466690063173 + 29 -0.685037078593484 0.706237563388545 -0.707308803419257 + 29 -0.081415876471635 0.476093836782695 0.594029139889883 + 29 0.336036304811335 -0.364317464056001 -0.810978200941969 + 29 -0.274896029246452 0.204792102019483 0.333965131758465 + 29 -0.205248558979295 0.831552840702448 -0.735153723287531 + 29 0.630564668712555 -0.084344928666440 -0.921944607898644 + 29 0.098339149422794 0.384169296336282 0.850008006580133 + 29 -0.334702814367679 0.587224966696608 -0.489320175475151 + 29 -0.039193399895921 0.460620653677352 0.680961723819684 + 29 0.585130248201556 -0.342979046227797 -0.506046737382271 + 29 0.452018526228270 -0.619145482387267 -0.320060468404323 + 29 -0.352723088188215 0.287502180192999 0.638156357660798 + 29 0.024929326541871 0.528958419236023 0.598814564451194 + Velocity (bohr/fs) + 29 0.001893381349788 -0.000360558391641 -0.003222842040039 + 29 0.000810035776347 -0.006294186897147 -0.000322949188318 + 29 0.000983133520089 0.000030875233038 0.000461388665284 + 29 -0.002686218118583 0.001087393122550 -0.001010300223389 + 29 -0.003509239145772 0.000634650717689 -0.000897110358780 + 29 0.001736484117328 -0.002664437874357 0.003525152752738 + 29 0.001183733686076 0.000347099035789 0.003704885253800 + 29 -0.004047201929603 -0.003801821109058 0.001322648654286 + 29 -0.002793829922317 0.000977219615893 0.001816606433337 + 29 0.001156078940849 -0.001797588463014 -0.000805361853569 + 29 -0.002781826958432 0.000697999314713 0.002553625499631 + 29 0.000818256758342 0.000509720486086 0.003182721069893 + 29 -0.001516327322494 -0.000943431242554 -0.001195484515626 + 29 0.002963499521864 0.002104716848264 0.001893752381604 + 29 0.000302232063907 -0.004893369068096 0.001025771132874 + 29 0.002259551423335 0.001604997065121 0.003292384690866 + 29 -0.001350171709820 -0.000359028013023 0.003152025393915 + 29 0.002130574634784 0.002071509612803 0.000104548402864 + 29 0.000486813054350 0.000868332802228 0.001959651739487 + 29 0.003846200038966 -0.003097169130586 0.000413960003320 + 29 0.000774982736794 0.000689190051386 0.003133401890576 + 29 0.000560582294939 -0.001888820963837 0.006008818816492 + 29 0.003667597329276 -0.001692082399745 0.003502056150304 + 29 0.002381007549434 -0.000036716128824 0.001073138398149 + 29 -0.003052143050801 -0.001083913301958 0.000509089793696 + 29 -0.001889650214921 0.001235290712215 0.000641116699052 + 29 -0.002459218373810 0.004566768629567 0.003047186971260 + 29 0.002133718098075 -0.001106732744949 -0.000351339387989 + 29 0.002187990085137 -0.000858784567007 -0.000459219635536 + 29 -0.000535254067383 0.001267043583276 0.002823020722823 + 29 0.001111040146246 0.004784071951198 -0.000495396350207 + 29 0.000827518036024 0.001921405096870 -0.002689732064338 + 29 0.000489468354050 -0.000976416615706 0.000294482960024 + 29 -0.001099719281065 0.004130819558606 0.000404768656395 + 29 -0.001179538837638 -0.002311475500666 0.001848073420697 + 29 -0.000591230095168 -0.001531637494597 -0.000990367630492 + 29 0.001957805713852 -0.004859535825110 0.003111967080200 + 29 0.003936371739110 0.004930876842447 -0.000227830364742 + 29 -0.001972430936961 -0.000661679600268 0.002403748173635 + 29 -0.004137499923158 0.001184346717427 0.007804747181006 + 29 -0.003913665193533 -0.001308593477444 0.001743989040939 + 29 0.001368734919967 -0.001238783201880 0.000150059128876 + 29 0.001738116632799 -0.000357262410879 0.003499770883091 + 29 0.001113776304536 0.000688940766801 -0.003209732138517 + 29 -0.002946271466382 0.000186755911386 0.006260738752756 + 29 0.002749413811508 -0.004569707120727 0.002103661303268 + 29 0.003550457328950 0.000641253624910 0.002528032715379 + 29 -0.000209838144748 0.000870138942774 0.003344495529579 + 29 0.002125143583717 -0.001020874153354 0.000204386205643 + 29 0.001034201632627 0.000073280669162 -0.005425180016766 + 29 -0.000330894527670 0.000875515496278 0.002844131454261 + 29 0.003113113078603 0.000257057946594 -0.003963385423183 + 29 -0.000574222667539 -0.000203286406084 -0.000000233540896 + 29 0.000229554467743 0.003301748868962 -0.000183222482122 + 29 0.002762010622370 0.003380651433829 0.000424586164698 + 29 0.001669193991934 -0.002087991610192 -0.004286912205839 + 29 0.000205136795527 0.005636978298398 -0.000392417215600 + 29 -0.000591887956347 -0.000630687522479 0.003502328852293 + 29 0.001080247850693 -0.000069823119004 0.002860884447132 + 29 0.003538957443540 -0.001868290567129 0.002488067124748 + 29 0.002402589121241 0.001197211445720 -0.002865654569047 + 29 -0.002136049351725 -0.000497925038520 -0.001313168710708 + 29 -0.000939509692827 -0.001277676388493 -0.000652254278280 + 29 0.002944754979530 -0.000965885915461 0.004043019793634 + 29 -0.002854411213453 -0.000221311625412 0.004285572496695 + 29 -0.002831017264554 0.001954012600088 -0.002479560317081 + 29 0.000028113318096 -0.003433709579987 -0.000082208958039 + 29 0.002838206203085 -0.003439475310681 0.000017348339518 + 29 -0.002899619142069 0.001563465404996 0.001142051605092 + 29 -0.005457276670474 0.001234047441021 0.001383598769813 + 29 0.003339890243740 -0.000119447681227 -0.001700674122722 + 29 -0.001884395108239 -0.007194798847928 -0.004483756088707 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459085E+06 + 29 0.1661725852E+03 -0.1678817566E+04 0.1899640380E+02 + 29 0.1662615678E+03 -0.1678826829E+04 0.1899901679E+02 + 29 0.1661929190E+03 -0.1678722181E+04 0.1899888835E+02 + 29 0.1662145164E+03 -0.1678398967E+04 0.1900185469E+02 + 29 0.1662429452E+03 -0.1678507082E+04 0.1900098790E+02 + 29 0.1662902152E+03 -0.1678141023E+04 0.1900457347E+02 + 29 0.1661981398E+03 -0.1678619484E+04 0.1900401171E+02 + 29 0.1662089146E+03 -0.1679121375E+04 0.1899146437E+02 + 29 0.1663288563E+03 -0.1678598151E+04 0.1900047923E+02 + 29 0.1662184574E+03 -0.1679271683E+04 0.1899340286E+02 + 29 0.1662257946E+03 -0.1678317814E+04 0.1900246441E+02 + 29 0.1663176929E+03 -0.1678502219E+04 0.1900266567E+02 + 29 0.1661865985E+03 -0.1678421095E+04 0.1899946713E+02 + 29 0.1663030264E+03 -0.1678187498E+04 0.1900421405E+02 + 29 0.1662861897E+03 -0.1678868275E+04 0.1899646350E+02 + 29 0.1662616441E+03 -0.1678380277E+04 0.1900233389E+02 + 29 0.1662988937E+03 -0.1678479719E+04 0.1900120549E+02 + 29 0.1661410365E+03 -0.1678722126E+04 0.1900240506E+02 + 29 0.1662185502E+03 -0.1678750313E+04 0.1899673514E+02 + 29 0.1662278082E+03 -0.1678673410E+04 0.1899506592E+02 + 29 0.1662254908E+03 -0.1678451057E+04 0.1899903018E+02 + 29 0.1662811287E+03 -0.1678960601E+04 0.1899564264E+02 + 29 0.1662516088E+03 -0.1678826888E+04 0.1899988135E+02 + 29 0.1662201695E+03 -0.1678607654E+04 0.1899925124E+02 + 29 0.1661939718E+03 -0.1679231449E+04 0.1899114323E+02 + 29 0.1663278183E+03 -0.1678041255E+04 0.1900619932E+02 + 29 0.1662559194E+03 -0.1678231899E+04 0.1899890006E+02 + 29 0.1663465920E+03 -0.1678594388E+04 0.1900004448E+02 + 29 0.1663501681E+03 -0.1677920128E+04 0.1900820111E+02 + 29 0.1661616291E+03 -0.1678690725E+04 0.1899467623E+02 + 29 0.1663162871E+03 -0.1678196246E+04 0.1900293971E+02 + 29 0.1661842412E+03 -0.1678455739E+04 0.1900125918E+02 + 29 0.1661654073E+03 -0.1678608346E+04 0.1900076139E+02 + 29 0.1663708161E+03 -0.1678066690E+04 0.1900957289E+02 + 29 0.1662663465E+03 -0.1678562243E+04 0.1899566754E+02 + 29 0.1661793116E+03 -0.1678708459E+04 0.1899532801E+02 + 29 0.1663366098E+03 -0.1678588196E+04 0.1899838779E+02 + 29 0.1663273526E+03 -0.1678504520E+04 0.1900195093E+02 + 29 0.1662138495E+03 -0.1678592077E+04 0.1899450163E+02 + 29 0.1662208064E+03 -0.1678520454E+04 0.1900015119E+02 + 29 0.1662264689E+03 -0.1678470763E+04 0.1900399351E+02 + 29 0.1662073731E+03 -0.1678567961E+04 0.1899757872E+02 + 29 0.1662098269E+03 -0.1678477802E+04 0.1899771698E+02 + 29 0.1662885628E+03 -0.1678246271E+04 0.1900292691E+02 + 29 0.1662080743E+03 -0.1678765967E+04 0.1899724076E+02 + 29 0.1662601045E+03 -0.1678482449E+04 0.1900040226E+02 + 29 0.1662397307E+03 -0.1678339501E+04 0.1900193784E+02 + 29 0.1661582415E+03 -0.1679053285E+04 0.1899358142E+02 + 29 0.1662740899E+03 -0.1677943141E+04 0.1900367140E+02 + 29 0.1662853371E+03 -0.1678418522E+04 0.1899931641E+02 + 29 0.1664078857E+03 -0.1678255035E+04 0.1900117363E+02 + 29 0.1663655572E+03 -0.1677949850E+04 0.1900518933E+02 + 29 0.1663292958E+03 -0.1678240207E+04 0.1900005821E+02 + 29 0.1662426250E+03 -0.1678334060E+04 0.1900079819E+02 + 29 0.1661950386E+03 -0.1678420454E+04 0.1899975120E+02 + 29 0.1663068316E+03 -0.1678020296E+04 0.1900408020E+02 + 29 0.1662772370E+03 -0.1678223404E+04 0.1900063760E+02 + 29 0.1661703984E+03 -0.1678527890E+04 0.1899816645E+02 + 29 0.1662544110E+03 -0.1678705721E+04 0.1899842720E+02 + 29 0.1662026402E+03 -0.1678386124E+04 0.1900239637E+02 + 29 0.1662373020E+03 -0.1678375023E+04 0.1899963460E+02 + 29 0.1662167174E+03 -0.1678699598E+04 0.1899556532E+02 + 29 0.1662644803E+03 -0.1678157101E+04 0.1900618608E+02 + 29 0.1662485758E+03 -0.1678719383E+04 0.1899670002E+02 + 29 0.1662932855E+03 -0.1678283817E+04 0.1900139961E+02 + 29 0.1662436107E+03 -0.1678525374E+04 0.1899683801E+02 + 29 0.1662813481E+03 -0.1677841780E+04 0.1900689817E+02 + 29 0.1662307190E+03 -0.1678300818E+04 0.1899894299E+02 + 29 0.1662333627E+03 -0.1678457302E+04 0.1899939004E+02 + 29 0.1662675168E+03 -0.1677974992E+04 0.1900558685E+02 + 29 0.1662891653E+03 -0.1678588864E+04 0.1899858672E+02 + 29 0.1661916256E+03 -0.1678496577E+04 0.1899759563E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6900000000E+02, Etot,Ep,Ek (eV) = -0.3576744137E+06 -0.3576758765E+06 0.1462810556E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6900000000E+02 0.15718E+03 0.50000E+03 0.45837E+03 0.10000E+03 0.31628E+05 + TOTAL MOMENTUM + 0.11007E+01 -0.10246E+01 0.46276E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7086854554E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717993E+03 -0.259597E+01 0.352450E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.259597E+01 0.719060E+03 -0.255459E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.352457E+00 -0.255473E+00 0.718637E+03 + Pressure Internal(Hartree/bohr^3) + -0.4574259666E-02 0.1653862655E-04 -0.2245441538E-05 + 0.1653862655E-04 -0.4581055377E-02 0.1627546621E-05 + -0.2245441538E-05 0.1627546621E-05 -0.4578361159E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998177845907996 0.997720158749555 0.998858880817405 1 1 1 + 29 0.153174184982308 0.172595810668891 0.981055406285547 1 1 1 + 29 0.156963011019470 0.983173642446084 0.241805429372176 1 1 1 + 29 0.008973663626958 0.167987186650184 0.263181486006518 1 1 1 + 29 0.972185724498960 0.998880880118186 0.475726445896951 1 1 1 + 29 0.163458849513741 0.150992245591717 0.503707095523398 1 1 1 + 29 0.178090133233773 0.989327680770243 0.735746246447156 1 1 1 + 29 0.003305355454951 0.159346213514248 0.728874796040530 1 1 1 + 29 0.992661585691685 0.312322597586448 0.021430006851405 1 1 1 + 29 0.146417977336406 0.479025932447845 0.026300883825835 1 1 1 + 29 0.169533596928866 0.336485087588989 0.294673590454848 1 1 1 + 29 0.008458884470846 0.514998844149265 0.269139282391536 1 1 1 + 29 0.000656349219473 0.332942308976081 0.506075750851176 1 1 1 + 29 0.162404977127195 0.500644559673710 0.536671528492429 1 1 1 + 29 0.193410387129845 0.330217593929791 0.736037950029759 1 1 1 + 29 0.989427770815760 0.487546680025016 0.767168942563935 1 1 1 + 29 0.991421936291150 0.682499400677880 0.995296787254075 1 1 1 + 29 0.161605533303542 0.826715744120836 0.993835351389315 1 1 1 + 29 0.177422751483310 0.668492372796359 0.284451568506455 1 1 1 + 29 0.998080847399424 0.821663825226322 0.269209862279787 1 1 1 + 29 0.997430572229459 0.657615234161379 0.527903346943990 1 1 1 + 29 0.185881584475383 0.828606949020368 0.509020076268868 1 1 1 + 29 0.152143891455793 0.648985922733777 0.776589467411515 1 1 1 + 29 0.000239584437783 0.853856401091706 0.722352156032930 1 1 1 + 29 0.335884195883780 0.015791534498952 0.021969506490700 1 1 1 + 29 0.508229930328064 0.157759963814571 0.963792778719867 1 1 1 + 29 0.507900677129072 0.001164699394754 0.237536464609227 1 1 1 + 29 0.322676917445623 0.163809538310538 0.278591558082788 1 1 1 + 29 0.347882002559538 0.011576471544825 0.493490345281230 1 1 1 + 29 0.514314511231544 0.178667792378742 0.494068867425802 1 1 1 + 29 0.518299508147760 0.995434580534047 0.713240345763831 1 1 1 + 29 0.345689583781079 0.154598021127212 0.743229644593942 1 1 1 + 29 0.325850910383394 0.311605710845004 0.024502756000626 1 1 1 + 29 0.501111791557388 0.493821073032886 0.020896448237870 1 1 1 + 29 0.506831678050917 0.326413520782315 0.218688393916710 1 1 1 + 29 0.330898877878904 0.503551682269117 0.259808295461697 1 1 1 + 29 0.350626420311808 0.337258349765174 0.499486560839342 1 1 1 + 29 0.493023149480047 0.490775275248509 0.509478048246117 1 1 1 + 29 0.503941111090549 0.338647096170297 0.781524501712265 1 1 1 + 29 0.333781171204636 0.492889225025826 0.806879627989547 1 1 1 + 29 0.339448540715024 0.679485507652785 0.037822310673937 1 1 1 + 29 0.509707410303917 0.827886891285917 0.021179520647816 1 1 1 + 29 0.496686137242549 0.667245179860678 0.280907971630093 1 1 1 + 29 0.334513672050241 0.845454120881814 0.266007447450316 1 1 1 + 29 0.339692684319626 0.651335067482115 0.541879101734226 1 1 1 + 29 0.500366595227876 0.836336021000324 0.500209961936942 1 1 1 + 29 0.493790003485451 0.657828623339326 0.782604290960051 1 1 1 + 29 0.353183510838772 0.835110187485066 0.772779233266992 1 1 1 + 29 0.661015089144036 0.002862262222876 0.975416222044777 1 1 1 + 29 0.838747833158497 0.154872239248755 0.000487677196889 1 1 1 + 29 0.815210150417782 0.011200969236877 0.230072923742455 1 1 1 + 29 0.649957458742575 0.163532389459153 0.234744005320728 1 1 1 + 29 0.679181135603828 0.010623260692789 0.485903063093782 1 1 1 + 29 0.822835537215965 0.178918621042588 0.503650589541358 1 1 1 + 29 0.820050649527249 0.990778685235560 0.738170686334071 1 1 1 + 29 0.681669755462850 0.184171234549818 0.753550769389300 1 1 1 + 29 0.682936508665705 0.334169913375409 0.994973039224464 1 1 1 + 29 0.851970144010071 0.499087196017764 0.029797529704077 1 1 1 + 29 0.813944004261630 0.320108356369474 0.256584322522838 1 1 1 + 29 0.659347468904725 0.509140413116050 0.235477648582242 1 1 1 + 29 0.662574482211415 0.350563087514783 0.516336431965570 1 1 1 + 29 0.837196836649081 0.493302252212988 0.471149086223442 1 1 1 + 29 0.834106194888099 0.341840310748739 0.758500112193969 1 1 1 + 29 0.669247021643554 0.515445277087554 0.738041607765324 1 1 1 + 29 0.676755004922396 0.663841959733046 0.987153743287036 1 1 1 + 29 0.829159652913889 0.845950675134770 0.019924068945545 1 1 1 + 29 0.826787272415716 0.674552518181858 0.237381186705374 1 1 1 + 29 0.665720978461020 0.838526272771190 0.272227623599478 1 1 1 + 29 0.675921832766959 0.658928274612243 0.491427399336043 1 1 1 + 29 0.833590512174187 0.818367742587208 0.497672983222590 1 1 1 + 29 0.834248158396374 0.675356410589167 0.767358208358644 1 1 1 + 29 0.663349219902626 0.828894012010435 0.756051668561266 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001822154092005 -0.002279841250445 -0.001141119182595 1 1 1 + 29 0.153174184982307 0.172595810668891 -0.018944593714453 1 1 1 + 29 0.156963011019471 -0.016826357553916 0.241805429372176 1 1 1 + 29 0.008973663626958 0.167987186650184 0.263181486006518 1 1 1 + 29 -0.027814275501041 -0.001119119881815 0.475726445896950 1 1 1 + 29 0.163458849513741 0.150992245591717 0.503707095523399 1 1 1 + 29 0.178090133233772 -0.010672319229758 0.735746246447157 1 1 1 + 29 0.003305355454951 0.159346213514249 0.728874796040530 1 1 1 + 29 -0.007338414308314 0.312322597586448 0.021430006851405 1 1 1 + 29 0.146417977336406 0.479025932447846 0.026300883825835 1 1 1 + 29 0.169533596928866 0.336485087588989 0.294673590454848 1 1 1 + 29 0.008458884470847 0.514998844149264 0.269139282391537 1 1 1 + 29 0.000656349219472 0.332942308976081 0.506075750851176 1 1 1 + 29 0.162404977127195 0.500644559673710 0.536671528492429 1 1 1 + 29 0.193410387129846 0.330217593929790 0.736037950029759 1 1 1 + 29 -0.010572229184239 0.487546680025016 0.767168942563937 1 1 1 + 29 -0.008578063708850 0.682499400677879 -0.004703212745925 1 1 1 + 29 0.161605533303542 0.826715744120835 -0.006164648610686 1 1 1 + 29 0.177422751483311 0.668492372796359 0.284451568506455 1 1 1 + 29 -0.001919152600576 0.821663825226321 0.269209862279786 1 1 1 + 29 -0.002569427770541 0.657615234161379 0.527903346943990 1 1 1 + 29 0.185881584475384 0.828606949020367 0.509020076268867 1 1 1 + 29 0.152143891455793 0.648985922733777 0.776589467411514 1 1 1 + 29 0.000239584437783 0.853856401091706 0.722352156032929 1 1 1 + 29 0.335884195883780 0.015791534498953 0.021969506490700 1 1 1 + 29 0.508229930328064 0.157759963814571 -0.036207221280132 1 1 1 + 29 0.507900677129071 0.001164699394753 0.237536464609227 1 1 1 + 29 0.322676917445623 0.163809538310538 0.278591558082787 1 1 1 + 29 0.347882002559537 0.011576471544825 0.493490345281230 1 1 1 + 29 0.514314511231545 0.178667792378743 0.494068867425803 1 1 1 + 29 0.518299508147760 -0.004565419465953 0.713240345763832 1 1 1 + 29 0.345689583781080 0.154598021127212 0.743229644593942 1 1 1 + 29 0.325850910383395 0.311605710845004 0.024502756000626 1 1 1 + 29 0.501111791557388 0.493821073032885 0.020896448237870 1 1 1 + 29 0.506831678050917 0.326413520782315 0.218688393916710 1 1 1 + 29 0.330898877878904 0.503551682269116 0.259808295461696 1 1 1 + 29 0.350626420311808 0.337258349765173 0.499486560839342 1 1 1 + 29 0.493023149480047 0.490775275248508 0.509478048246118 1 1 1 + 29 0.503941111090550 0.338647096170297 0.781524501712265 1 1 1 + 29 0.333781171204636 0.492889225025825 0.806879627989547 1 1 1 + 29 0.339448540715023 0.679485507652786 0.037822310673938 1 1 1 + 29 0.509707410303917 0.827886891285917 0.021179520647817 1 1 1 + 29 0.496686137242550 0.667245179860677 0.280907971630094 1 1 1 + 29 0.334513672050242 0.845454120881815 0.266007447450316 1 1 1 + 29 0.339692684319626 0.651335067482115 0.541879101734226 1 1 1 + 29 0.500366595227877 0.836336021000325 0.500209961936943 1 1 1 + 29 0.493790003485451 0.657828623339326 0.782604290960050 1 1 1 + 29 0.353183510838772 0.835110187485066 0.772779233266992 1 1 1 + 29 0.661015089144036 0.002862262222876 -0.024583777955224 1 1 1 + 29 0.838747833158496 0.154872239248755 0.000487677196888 1 1 1 + 29 0.815210150417782 0.011200969236877 0.230072923742455 1 1 1 + 29 0.649957458742576 0.163532389459152 0.234744005320728 1 1 1 + 29 0.679181135603828 0.010623260692788 0.485903063093782 1 1 1 + 29 0.822835537215965 0.178918621042588 0.503650589541358 1 1 1 + 29 0.820050649527251 -0.009221314764439 0.738170686334071 1 1 1 + 29 0.681669755462851 0.184171234549818 0.753550769389300 1 1 1 + 29 0.682936508665707 0.334169913375410 -0.005026960775537 1 1 1 + 29 0.851970144010072 0.499087196017764 0.029797529704076 1 1 1 + 29 0.813944004261631 0.320108356369475 0.256584322522838 1 1 1 + 29 0.659347468904724 0.509140413116050 0.235477648582242 1 1 1 + 29 0.662574482211415 0.350563087514783 0.516336431965570 1 1 1 + 29 0.837196836649080 0.493302252212986 0.471149086223442 1 1 1 + 29 0.834106194888099 0.341840310748739 0.758500112193970 1 1 1 + 29 0.669247021643554 0.515445277087555 0.738041607765325 1 1 1 + 29 0.676755004922395 0.663841959733046 -0.012846256712963 1 1 1 + 29 0.829159652913889 0.845950675134769 0.019924068945545 1 1 1 + 29 0.826787272415717 0.674552518181858 0.237381186705375 1 1 1 + 29 0.665720978461018 0.838526272771190 0.272227623599477 1 1 1 + 29 0.675921832766959 0.658928274612242 0.491427399336043 1 1 1 + 29 0.833590512174186 0.818367742587209 0.497672983222590 1 1 1 + 29 0.834248158396375 0.675356410589167 0.767358208358644 1 1 1 + 29 0.663349219902627 0.828894012010435 0.756051668561265 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.228489805847548 0.065485595736294 0.130569057081149 + 29 -0.799593912224724 0.965136174219202 -0.401294928396418 + 29 -0.191475523702821 -0.803521039797061 -0.573667450472498 + 29 0.583023712948858 0.354634051479826 0.245048295584516 + 29 -0.674696842067923 -0.336010124926622 -0.173519090040444 + 29 -0.100735020918088 -0.181593760073117 -0.206718556410905 + 29 0.028784059954778 -0.539374258174321 -0.854073686262709 + 29 0.695791238700595 0.109931921077931 -0.607710887169894 + 29 0.182916530291277 -1.150181160554399 0.514153408444556 + 29 -0.882521645963232 -0.430949509842817 0.653818099075313 + 29 0.015802976444146 0.076103527016576 0.827893389267452 + 29 0.024589330990609 0.392427763078155 0.036413558003936 + 29 0.226518005192886 -0.027892093694871 -0.139694875232121 + 29 -0.531723471976548 0.035382429280095 0.779306071696963 + 29 1.149933697122220 0.589325610365085 -0.464261482501948 + 29 -0.517062818351991 -0.423478106696006 0.112137279512628 + 29 -0.272675859340228 0.526502758523867 -0.491096885905294 + 29 -0.380335785659109 -0.373344915043579 -0.083938450537067 + 29 0.328946396423725 0.052224995378941 0.544519493766373 + 29 -0.426226636455645 -0.061086080540464 0.356362747098621 + 29 -0.069343521818869 -0.544806883041097 0.295894578717491 + 29 0.468130820247377 -0.095333672533140 -0.554284934176157 + 29 -1.004523863355312 -0.653655510637815 -0.073900442565718 + 29 -0.210549198611837 1.014180616223202 -0.854925952171120 + 29 0.449948338477782 0.597872669179512 0.688502655448554 + 29 0.328278111547028 -0.280736817627164 -1.049585541106898 + 29 0.442111275814449 -0.117837876698108 -0.615016897189671 + 29 -0.529749847963410 -0.328150670656947 0.960959781407460 + 29 0.344403535002641 1.046711330427098 -0.325697804975486 + 29 0.294958772634921 0.193652630014212 -0.454224879231747 + 29 0.453436675495950 -0.768954858089975 -1.004399741700170 + 29 0.482927572727861 -0.578027989309719 -0.035982246892764 + 29 -0.048974844581113 -0.496472340775025 0.392601392979397 + 29 0.105212442249611 -0.882682866241504 0.331814241792385 + 29 0.330261405964840 0.015426345950892 -1.064967700059074 + 29 0.036210276131503 0.455404825951155 0.145486736955920 + 29 0.402315635898549 0.511337515614769 -0.246223875573315 + 29 -0.723169559468365 -0.784650178862619 -0.051980901868990 + 29 0.226270518252061 -0.022894182591758 0.887901726834155 + 29 0.387112966287262 -0.561123459414180 0.552089288928811 + 29 0.562395689136858 0.660608079813313 0.758635673937738 + 29 0.068209450208369 -0.193985514352316 0.178503992944378 + 29 -0.038405198442699 -0.022265939299363 0.504209716497672 + 29 -0.333575021552259 0.407756345194168 0.611641772990867 + 29 0.525279168716303 -0.561103819697889 0.261778677183811 + 29 -0.082972661641392 0.597200902300693 -0.093953216603109 + 29 -0.486824738581720 -0.224020136587091 0.487928401181939 + 29 0.744231944463348 -0.172401157439078 0.208303480370392 + 29 -0.215025163360856 0.275673288342656 -0.501791839006057 + 29 0.230997271819648 -0.623421855162861 0.618000665761320 + 29 -0.922987211915033 0.239190988850404 -0.744186139934166 + 29 -1.063703211988664 -0.335386294579561 0.263634811075215 + 29 0.615484788423115 0.409672837521005 -0.389654417786054 + 29 -0.630932768915847 0.280751714066583 0.173205128095955 + 29 -0.695399683748914 -0.612260345180666 -0.353117161592367 + 29 0.757283273856086 0.993562387834182 0.363362358254695 + 29 0.587102476360172 -0.537346197310695 -0.272012634822952 + 29 0.717401635908034 0.237707949197390 0.373044654423230 + 29 -0.848757342534154 -0.410272604372249 0.246542788785345 + 29 -0.660030923806269 0.705236601667433 -0.700861251849600 + 29 -0.059307890643615 0.476326396611816 0.576292889788639 + 29 0.321680414810826 -0.376307816222262 -0.821694754541500 + 29 -0.288219217080168 0.190597531547794 0.328598196167740 + 29 -0.202328796869449 0.829045609431716 -0.726376496341589 + 29 0.605339741364174 -0.086403842666674 -0.906552818526422 + 29 0.082514091553072 0.396332667018411 0.836636557435007 + 29 -0.339007956266097 0.561416906679305 -0.497815519832944 + 29 -0.019201942127487 0.438174605414335 0.687772470689216 + 29 0.573167301268115 -0.326279551110364 -0.513731993164962 + 29 0.419223477252501 -0.615851141565065 -0.314075276265388 + 29 -0.331393295442468 0.288447613422600 0.616224100935990 + 29 0.015737723435665 0.490053006721380 0.578294634978640 + Velocity (bohr/fs) + 29 0.002084638017335 -0.000402716425061 -0.003471439346859 + 29 0.001100780256787 -0.006989130525764 -0.000225382008288 + 29 0.001104780865848 0.000270993335914 0.000659665428756 + 29 -0.003033927470300 0.001053858516241 -0.001149346277124 + 29 -0.003536937911720 0.000776695444721 -0.000903447000617 + 29 0.001879876139832 -0.002783265081266 0.003816355282353 + 29 0.001251032204195 0.000528799744707 0.004197370724958 + 29 -0.004515861785718 -0.004080720069125 0.001589104773299 + 29 -0.003031148970378 0.001382214145452 0.001782309128162 + 29 0.001493632608118 -0.001785121674908 -0.001053549348367 + 29 -0.002968504253603 0.000721691165818 0.002472752189513 + 29 0.000862997247987 0.000426214049121 0.003378222726872 + 29 -0.001682169116482 -0.000997083929708 -0.001233567317837 + 29 0.003313759177930 0.002232946219043 0.001784271560070 + 29 -0.000018228089617 -0.005386159164914 0.001229924783164 + 29 0.002560330562769 0.001835936848832 0.003472355721180 + 29 -0.001357992446778 -0.000538614790198 0.003502323903532 + 29 0.002381838950984 0.002316975505986 0.000135620107627 + 29 0.000420019697828 0.000909193584216 0.001924098501748 + 29 0.004223769618249 -0.003280064406114 0.000333281150682 + 29 0.000845391853654 0.000895114595324 0.003248603441894 + 29 0.000456456629997 -0.001983286420940 0.006562858833188 + 29 0.004203533793987 -0.001608822243801 0.003748789019647 + 29 0.002598889329284 -0.000339903945870 0.001397080096724 + 29 -0.003383766942326 -0.001331867545624 0.000339352369415 + 29 -0.002110607987482 0.001400010158476 0.000993512786760 + 29 -0.002751431643120 0.004899010856943 0.003428109303092 + 29 0.002429973003684 -0.001081712571963 -0.000659357111917 + 29 0.002227885187763 -0.001223059217554 -0.000393353392664 + 29 -0.000660204949179 0.001291531242757 0.003142458081131 + 29 0.001047719355818 0.005324159692139 -0.000229737523270 + 29 0.000737682404645 0.002218148704951 -0.002854305574329 + 29 0.000536920954075 -0.000891323669546 0.000196066844579 + 29 -0.001203788997177 0.004661167767188 0.000329428434437 + 29 -0.001354247383991 -0.002467290062001 0.002284494238500 + 29 -0.000640587987189 -0.001765126554375 -0.001099982206138 + 29 0.001964057154818 -0.005329636581484 0.003387191247856 + 29 0.004407572752906 0.005485266783704 -0.000228059457657 + 29 -0.002168106796234 -0.000699529109434 0.002297028442076 + 29 -0.004520753118198 0.001427623769600 0.008146286763910 + 29 -0.004335631542825 -0.001589367170824 0.001632199720060 + 29 0.001437103827082 -0.001262666141914 0.000105217875277 + 29 0.001864585607370 -0.000373307220471 0.003578800121551 + 29 0.001284932217837 0.000613015338286 -0.003601139503024 + 29 -0.003294260339338 0.000366069134380 0.006588117676527 + 29 0.002953451712577 -0.005044390115399 0.002267076326686 + 29 0.003926834407761 0.000749641829109 0.002547929983510 + 29 -0.000445881374328 0.000977293515606 0.003498910256134 + 29 0.002328358346235 -0.001168342557390 0.000367433881761 + 29 0.001033019561737 0.000263470184541 -0.005961215748816 + 29 -0.000079733658138 0.000860724162907 0.003251803112761 + 29 0.003630860273436 0.000372632238703 -0.004298796432795 + 29 -0.000794272254489 -0.000338222606587 0.000115354396203 + 29 0.000431542723817 0.003434243067381 -0.000245788145037 + 29 0.003148349828270 0.003783100736127 0.000557228214765 + 29 0.001555247179493 -0.002518921609524 -0.004674461109495 + 29 0.000044490345712 0.006162319278442 -0.000336642537336 + 29 -0.000843691189743 -0.000741980096866 0.003619294848195 + 29 0.001401427991121 0.000047954410767 0.002975581348493 + 29 0.003966120871105 -0.002197663421014 0.002856876676492 + 29 0.002578202862191 0.001133296965902 -0.003223566653729 + 29 -0.002371051321876 -0.000420326129283 -0.001155989218289 + 29 -0.000916644161237 -0.001418535389470 -0.000792387926121 + 29 0.003194811943700 -0.001274017369690 0.004519901166346 + 29 -0.003221310744376 -0.000210283243718 0.004832421311440 + 29 -0.003040172891085 0.001964309680317 -0.002889059656451 + 29 0.000129690590497 -0.003825005252033 0.000058674772385 + 29 0.003029690807570 -0.003794143966305 -0.000184222584204 + 29 -0.003257938582685 0.001763290710606 0.001366636093254 + 29 -0.005937851810490 0.001496428761076 0.001566635917809 + 29 0.003656352989730 -0.000212431811771 -0.001995985966558 + 29 -0.002011809945263 -0.007809187491236 -0.004946911296383 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459084E+06 + 29 0.1661736621E+03 -0.1678825190E+04 0.1899649700E+02 + 29 0.1662583495E+03 -0.1678826439E+04 0.1899893325E+02 + 29 0.1661929769E+03 -0.1678727398E+04 0.1899887935E+02 + 29 0.1662134878E+03 -0.1678402037E+04 0.1900189312E+02 + 29 0.1662423002E+03 -0.1678503962E+04 0.1900098014E+02 + 29 0.1662868063E+03 -0.1678147675E+04 0.1900452043E+02 + 29 0.1661993570E+03 -0.1678609501E+04 0.1900406194E+02 + 29 0.1662081922E+03 -0.1679122469E+04 0.1899151815E+02 + 29 0.1663270814E+03 -0.1678604760E+04 0.1900049251E+02 + 29 0.1662184321E+03 -0.1679255813E+04 0.1899341358E+02 + 29 0.1662244100E+03 -0.1678314154E+04 0.1900239453E+02 + 29 0.1663164961E+03 -0.1678497482E+04 0.1900259022E+02 + 29 0.1661861387E+03 -0.1678423802E+04 0.1899945499E+02 + 29 0.1663018693E+03 -0.1678185366E+04 0.1900419376E+02 + 29 0.1662851702E+03 -0.1678870239E+04 0.1899640825E+02 + 29 0.1662586239E+03 -0.1678379547E+04 0.1900226326E+02 + 29 0.1662972778E+03 -0.1678482376E+04 0.1900120244E+02 + 29 0.1661413873E+03 -0.1678710661E+04 0.1900237968E+02 + 29 0.1662193748E+03 -0.1678743923E+04 0.1899673195E+02 + 29 0.1662256451E+03 -0.1678688809E+04 0.1899503965E+02 + 29 0.1662251825E+03 -0.1678454459E+04 0.1899906821E+02 + 29 0.1662793049E+03 -0.1678958337E+04 0.1899555954E+02 + 29 0.1662517533E+03 -0.1678809475E+04 0.1899989942E+02 + 29 0.1662198430E+03 -0.1678616085E+04 0.1899921538E+02 + 29 0.1661942398E+03 -0.1679223581E+04 0.1899120854E+02 + 29 0.1663264769E+03 -0.1678048743E+04 0.1900617209E+02 + 29 0.1662525453E+03 -0.1678245250E+04 0.1899886529E+02 + 29 0.1663461102E+03 -0.1678592883E+04 0.1900006236E+02 + 29 0.1663504559E+03 -0.1677926181E+04 0.1900822221E+02 + 29 0.1661625300E+03 -0.1678689204E+04 0.1899479537E+02 + 29 0.1663134800E+03 -0.1678199707E+04 0.1900291794E+02 + 29 0.1661861039E+03 -0.1678443577E+04 0.1900132440E+02 + 29 0.1661662434E+03 -0.1678614034E+04 0.1900084990E+02 + 29 0.1663679700E+03 -0.1678064393E+04 0.1900954334E+02 + 29 0.1662638799E+03 -0.1678567408E+04 0.1899564887E+02 + 29 0.1661782029E+03 -0.1678716276E+04 0.1899531732E+02 + 29 0.1663328589E+03 -0.1678592275E+04 0.1899839945E+02 + 29 0.1663218068E+03 -0.1678511993E+04 0.1900185906E+02 + 29 0.1662130419E+03 -0.1678590628E+04 0.1899436245E+02 + 29 0.1662214442E+03 -0.1678515157E+04 0.1900013072E+02 + 29 0.1662258208E+03 -0.1678466495E+04 0.1900397012E+02 + 29 0.1662060425E+03 -0.1678574778E+04 0.1899755734E+02 + 29 0.1662103851E+03 -0.1678479056E+04 0.1899774740E+02 + 29 0.1662861748E+03 -0.1678243412E+04 0.1900285027E+02 + 29 0.1662078911E+03 -0.1678770978E+04 0.1899728456E+02 + 29 0.1662577770E+03 -0.1678477521E+04 0.1900030581E+02 + 29 0.1662402530E+03 -0.1678336813E+04 0.1900197828E+02 + 29 0.1661578603E+03 -0.1679047248E+04 0.1899351209E+02 + 29 0.1662710363E+03 -0.1677956055E+04 0.1900375699E+02 + 29 0.1662836408E+03 -0.1678414899E+04 0.1899931361E+02 + 29 0.1664063565E+03 -0.1678264154E+04 0.1900128892E+02 + 29 0.1663632787E+03 -0.1677948480E+04 0.1900516750E+02 + 29 0.1663285263E+03 -0.1678250339E+04 0.1900008767E+02 + 29 0.1662468360E+03 -0.1678327980E+04 0.1900089249E+02 + 29 0.1661942359E+03 -0.1678423287E+04 0.1899981554E+02 + 29 0.1663050883E+03 -0.1678022376E+04 0.1900408595E+02 + 29 0.1662732868E+03 -0.1678222004E+04 0.1900055739E+02 + 29 0.1661720021E+03 -0.1678523948E+04 0.1899821624E+02 + 29 0.1662568728E+03 -0.1678695645E+04 0.1899848560E+02 + 29 0.1662023457E+03 -0.1678370199E+04 0.1900237236E+02 + 29 0.1662371596E+03 -0.1678368715E+04 0.1899961721E+02 + 29 0.1662183604E+03 -0.1678699727E+04 0.1899556717E+02 + 29 0.1662642597E+03 -0.1678167660E+04 0.1900627878E+02 + 29 0.1662465760E+03 -0.1678724276E+04 0.1899666955E+02 + 29 0.1662917232E+03 -0.1678284787E+04 0.1900140816E+02 + 29 0.1662412375E+03 -0.1678528597E+04 0.1899676600E+02 + 29 0.1662809551E+03 -0.1677848572E+04 0.1900697650E+02 + 29 0.1662308260E+03 -0.1678301158E+04 0.1899898482E+02 + 29 0.1662340641E+03 -0.1678447133E+04 0.1899951367E+02 + 29 0.1662651469E+03 -0.1677976852E+04 0.1900555511E+02 + 29 0.1662870914E+03 -0.1678589673E+04 0.1899858107E+02 + 29 0.1661882507E+03 -0.1678487716E+04 0.1899752625E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7000000000E+02, Etot,Ep,Ek (eV) = -0.3576741850E+06 -0.3576759533E+06 0.1768298170E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7000000000E+02 0.19000E+03 0.50000E+03 0.45454E+03 0.10000E+03 0.31818E+05 + TOTAL MOMENTUM + 0.11814E+01 -0.10986E+01 0.49683E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7851743038E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718179E+03 -0.251147E+01 0.333640E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.251145E+01 0.719286E+03 -0.267207E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.333631E+00 -0.267228E+00 0.718861E+03 + Pressure Internal(Hartree/bohr^3) + -0.4575445374E-02 0.1600024222E-04 -0.2125557225E-05 + 0.1600024222E-04 -0.4582492972E-02 0.1702413769E-05 + -0.2125557225E-05 0.1702413769E-05 -0.4579785558E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998284583873994 0.997699389635522 0.998594882784888 1 1 1 + 29 0.153235291847122 0.172236560884830 0.981042561623609 1 1 1 + 29 0.157020070040711 0.983192925444683 0.241861349217403 1 1 1 + 29 0.008816569562139 0.168037861048377 0.263091964347417 1 1 1 + 29 0.972012049625497 0.998922401782049 0.475659915094162 1 1 1 + 29 0.163554367297262 0.150853137245794 0.503997986151643 1 1 1 + 29 0.178153029412820 0.989358120651818 0.736072748255938 1 1 1 + 29 0.003072730200187 0.159139629229152 0.729001388837002 1 1 1 + 29 0.992507427770668 0.312400348865036 0.021559456767123 1 1 1 + 29 0.146499477696914 0.478938909208965 0.026214324804481 1 1 1 + 29 0.169383766383756 0.336520955135617 0.294851986679648 1 1 1 + 29 0.008502238949719 0.515017598429762 0.269394477836207 1 1 1 + 29 0.000569924039750 0.332892214753006 0.505983890467885 1 1 1 + 29 0.162575826350016 0.500756933766403 0.536798347486928 1 1 1 + 29 0.193401431871257 0.329941818168578 0.736135865640975 1 1 1 + 29 0.989560517502006 0.487642237052419 0.767430465823719 1 1 1 + 29 0.991355349793694 0.682468555710483 0.995566900967511 1 1 1 + 29 0.161728322080654 0.826835212578233 0.993846491497212 1 1 1 + 29 0.177441636961150 0.668537864121452 0.284591427096772 1 1 1 + 29 0.998296856875152 0.821498818078960 0.269231340966711 1 1 1 + 29 0.997473695175264 0.657664187540604 0.528146016193657 1 1 1 + 29 0.185901335053221 0.828507585770277 0.509522395018674 1 1 1 + 29 0.152362921537744 0.648909347672189 0.776873854131927 1 1 1 + 29 0.000372133920723 0.853832170383384 0.722466812695162 1 1 1 + 29 0.335710387190916 0.015720182123695 0.021987962929056 1 1 1 + 29 0.508121185200036 0.157832536853995 0.963878944236125 1 1 1 + 29 0.507758815800316 0.001412610415950 0.237802262624025 1 1 1 + 29 0.322803178049101 0.163757273989579 0.278531601880931 1 1 1 + 29 0.347991961908856 0.011507470500135 0.493464000433187 1 1 1 + 29 0.514279151779860 0.178731579050525 0.494311369235189 1 1 1 + 29 0.518349182462943 0.995708484551802 0.713233493463706 1 1 1 + 29 0.345723414920031 0.154713935489951 0.743014081223508 1 1 1 + 29 0.325878332886070 0.311564225275348 0.024513473971341 1 1 1 + 29 0.501050341759861 0.494062332996713 0.020917892772923 1 1 1 + 29 0.506761067027538 0.326288972214678 0.218872388994528 1 1 1 + 29 0.330866316004355 0.503459473536253 0.259723552033596 1 1 1 + 29 0.350722668476241 0.336985969781066 0.499745397458179 1 1 1 + 29 0.493250504369790 0.491057414578953 0.509461339438257 1 1 1 + 29 0.503830178784177 0.338611974559271 0.781688974656243 1 1 1 + 29 0.333550456337944 0.492965150173566 0.807490142646637 1 1 1 + 29 0.339225937778476 0.679400729567577 0.037937841448545 1 1 1 + 29 0.509779415720571 0.827824562786741 0.021185609716974 1 1 1 + 29 0.496780448259721 0.667226507255943 0.281173438080249 1 1 1 + 29 0.334580810235187 0.845482189593499 0.265728594332378 1 1 1 + 29 0.339522863578096 0.651357451697346 0.542374777269024 1 1 1 + 29 0.500516135971290 0.836077427741874 0.500382460890294 1 1 1 + 29 0.493991460142067 0.657867997919065 0.782791938296320 1 1 1 + 29 0.353155821470650 0.835160683232780 0.773041757457076 1 1 1 + 29 0.661134025347489 0.002801409004506 0.975449279895624 1 1 1 + 29 0.838798320510425 0.154889884248973 0.000030207462744 1 1 1 + 29 0.815212578922013 0.011242709402562 0.230326737412496 1 1 1 + 29 0.650148018894932 0.163553527345838 0.234416019327325 1 1 1 + 29 0.679136774422932 0.010603339172531 0.485915874594094 1 1 1 + 29 0.822861711645856 0.179089869322509 0.503630179032970 1 1 1 + 29 0.820214299921957 0.990973769072295 0.738216544505728 1 1 1 + 29 0.681742904235327 0.184037246526519 0.753193317374891 1 1 1 + 29 0.682934649833328 0.334484472473470 0.994950422057968 1 1 1 + 29 0.851922578115598 0.499048112214370 0.030067434655797 1 1 1 + 29 0.814020618220642 0.320113642052554 0.256806853788141 1 1 1 + 29 0.659552117411601 0.509024643001287 0.235701130220870 1 1 1 + 29 0.662704931451195 0.350616918083825 0.516086514399031 1 1 1 + 29 0.837075001851328 0.493283682248349 0.471070243828943 1 1 1 + 29 0.834061976945831 0.341767433273178 0.758436720187627 1 1 1 + 29 0.669409569760810 0.515375226986170 0.738391171845358 1 1 1 + 29 0.676588304007299 0.663831957645194 0.987528839513037 1 1 1 + 29 0.829005741487234 0.846046977845484 0.019696729299316 1 1 1 + 29 0.826796182554479 0.674355676141343 0.237390843915460 1 1 1 + 29 0.665873918776636 0.838331848492047 0.272206476985283 1 1 1 + 29 0.675753509308081 0.659019488406027 0.491536176308921 1 1 1 + 29 0.833288099823691 0.818447520443075 0.497794798201006 1 1 1 + 29 0.834434886817310 0.675343680619557 0.767200744005274 1 1 1 + 29 0.663247641851038 0.828496721608723 0.755671351546840 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001715416126008 -0.002300610364478 -0.001405117215113 1 1 1 + 29 0.153235291847121 0.172236560884830 -0.018957438376390 1 1 1 + 29 0.157020070040711 -0.016807074555318 0.241861349217403 1 1 1 + 29 0.008816569562140 0.168037861048377 0.263091964347418 1 1 1 + 29 -0.027987950374503 -0.001077598217952 0.475659915094161 1 1 1 + 29 0.163554367297262 0.150853137245794 0.503997986151644 1 1 1 + 29 0.178153029412819 -0.010641879348183 0.736072748255939 1 1 1 + 29 0.003072730200187 0.159139629229152 0.729001388837002 1 1 1 + 29 -0.007492572229331 0.312400348865037 0.021559456767123 1 1 1 + 29 0.146499477696914 0.478938909208966 0.026214324804481 1 1 1 + 29 0.169383766383756 0.336520955135617 0.294851986679649 1 1 1 + 29 0.008502238949720 0.515017598429762 0.269394477836207 1 1 1 + 29 0.000569924039749 0.332892214753006 0.505983890467885 1 1 1 + 29 0.162575826350016 0.500756933766403 0.536798347486928 1 1 1 + 29 0.193401431871258 0.329941818168577 0.736135865640975 1 1 1 + 29 -0.010439482497994 0.487642237052418 0.767430465823720 1 1 1 + 29 -0.008644650206307 0.682468555710482 -0.004433099032488 1 1 1 + 29 0.161728322080654 0.826835212578232 -0.006153508502789 1 1 1 + 29 0.177441636961150 0.668537864121452 0.284591427096772 1 1 1 + 29 -0.001703143124848 0.821498818078960 0.269231340966711 1 1 1 + 29 -0.002526304824736 0.657664187540603 0.528146016193657 1 1 1 + 29 0.185901335053221 0.828507585770276 0.509522395018673 1 1 1 + 29 0.152362921537744 0.648909347672189 0.776873854131926 1 1 1 + 29 0.000372133920723 0.853832170383384 0.722466812695161 1 1 1 + 29 0.335710387190916 0.015720182123696 0.021987962929056 1 1 1 + 29 0.508121185200037 0.157832536853996 -0.036121055763874 1 1 1 + 29 0.507758815800315 0.001412610415950 0.237802262624025 1 1 1 + 29 0.322803178049101 0.163757273989579 0.278531601880930 1 1 1 + 29 0.347991961908855 0.011507470500135 0.493464000433187 1 1 1 + 29 0.514279151779860 0.178731579050525 0.494311369235189 1 1 1 + 29 0.518349182462943 -0.004291515448198 0.713233493463707 1 1 1 + 29 0.345723414920031 0.154713935489951 0.743014081223508 1 1 1 + 29 0.325878332886071 0.311564225275348 0.024513473971342 1 1 1 + 29 0.501050341759861 0.494062332996712 0.020917892772923 1 1 1 + 29 0.506761067027538 0.326288972214678 0.218872388994528 1 1 1 + 29 0.330866316004356 0.503459473536253 0.259723552033595 1 1 1 + 29 0.350722668476240 0.336985969781065 0.499745397458179 1 1 1 + 29 0.493250504369790 0.491057414578952 0.509461339438258 1 1 1 + 29 0.503830178784177 0.338611974559271 0.781688974656243 1 1 1 + 29 0.333550456337944 0.492965150173566 0.807490142646638 1 1 1 + 29 0.339225937778475 0.679400729567577 0.037937841448545 1 1 1 + 29 0.509779415720572 0.827824562786741 0.021185609716975 1 1 1 + 29 0.496780448259722 0.667226507255942 0.281173438080250 1 1 1 + 29 0.334580810235188 0.845482189593500 0.265728594332378 1 1 1 + 29 0.339522863578096 0.651357451697345 0.542374777269024 1 1 1 + 29 0.500516135971290 0.836077427741874 0.500382460890294 1 1 1 + 29 0.493991460142067 0.657867997919065 0.782791938296319 1 1 1 + 29 0.353155821470650 0.835160683232780 0.773041757457077 1 1 1 + 29 0.661134025347489 0.002801409004505 -0.024550720104377 1 1 1 + 29 0.838798320510425 0.154889884248973 0.000030207462744 1 1 1 + 29 0.815212578922013 0.011242709402563 0.230326737412496 1 1 1 + 29 0.650148018894933 0.163553527345837 0.234416019327325 1 1 1 + 29 0.679136774422932 0.010603339172531 0.485915874594095 1 1 1 + 29 0.822861711645856 0.179089869322509 0.503630179032971 1 1 1 + 29 0.820214299921958 -0.009026230927705 0.738216544505728 1 1 1 + 29 0.681742904235327 0.184037246526519 0.753193317374892 1 1 1 + 29 0.682934649833329 0.334484472473471 -0.005049577942033 1 1 1 + 29 0.851922578115599 0.499048112214370 0.030067434655796 1 1 1 + 29 0.814020618220643 0.320113642052555 0.256806853788140 1 1 1 + 29 0.659552117411600 0.509024643001287 0.235701130220870 1 1 1 + 29 0.662704931451195 0.350616918083824 0.516086514399031 1 1 1 + 29 0.837075001851327 0.493283682248348 0.471070243828942 1 1 1 + 29 0.834061976945831 0.341767433273178 0.758436720187627 1 1 1 + 29 0.669409569760811 0.515375226986171 0.738391171845359 1 1 1 + 29 0.676588304007299 0.663831957645194 -0.012471160486962 1 1 1 + 29 0.829005741487234 0.846046977845483 0.019696729299316 1 1 1 + 29 0.826796182554480 0.674355676141343 0.237390843915460 1 1 1 + 29 0.665873918776635 0.838331848492047 0.272206476985282 1 1 1 + 29 0.675753509308081 0.659019488406026 0.491536176308921 1 1 1 + 29 0.833288099823690 0.818447520443075 0.497794798201006 1 1 1 + 29 0.834434886817311 0.675343680619557 0.767200744005274 1 1 1 + 29 0.663247641851039 0.828496721608722 0.755671351546839 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.214639538745233 0.071518068701100 0.111704723365996 + 29 -0.786604082539694 0.935353373425518 -0.403801410306550 + 29 -0.180037238186176 -0.802604812061817 -0.581581194336816 + 29 0.566598792154683 0.364304117982948 0.235995807760457 + 29 -0.688198863419835 -0.324442776437240 -0.172579836249755 + 29 -0.088411046945878 -0.188042698400131 -0.183776083316578 + 29 0.028141111679753 -0.540155651586614 -0.845855103319223 + 29 0.682131656216687 0.098859288959127 -0.598000926886103 + 29 0.158611280848273 -1.136884688509706 0.519240328379605 + 29 -0.869573938915864 -0.427532236812595 0.634246697590770 + 29 -0.003723603975409 0.086914116789460 0.826347308630208 + 29 0.020727949400598 0.390472737214607 0.044990545966656 + 29 0.218872734081856 -0.036838568633794 -0.157840978122788 + 29 -0.517947051000862 0.057794016998809 0.772364376526411 + 29 1.154285320490118 0.565083263073835 -0.456411436332459 + 29 -0.501987861005614 -0.408227718611559 0.121470259237532 + 29 -0.283766610283959 0.521609318472669 -0.477400899963687 + 29 -0.369447552326990 -0.363708944590448 -0.086888984560530 + 29 0.324045060515710 0.055047877165688 0.540770374127826 + 29 -0.400944383919190 -0.071449205993662 0.343338286222838 + 29 -0.071038996086819 -0.541314574371020 0.302032979130513 + 29 0.457902477964236 -0.103895005567290 -0.531709490716898 + 29 -0.987059155169816 -0.665991085436824 -0.078563119844605 + 29 -0.192526191348700 1.011815034076483 -0.842735301853981 + 29 0.434944636563050 0.591086190596286 0.697028769006449 + 29 0.313281843851350 -0.266490565814371 -1.047954699384048 + 29 0.420018127319795 -0.096047667075058 -0.596366644435592 + 29 -0.515227104679031 -0.334261867580743 0.954047206399370 + 29 0.353063775028845 1.052826635507788 -0.333566136738655 + 29 0.273102209602077 0.194272064114633 -0.432799235774153 + 29 0.447793995272029 -0.737289438862737 -1.005083909945973 + 29 0.481211529367010 -0.563142828577540 -0.050616037402976 + 29 -0.038402390287237 -0.493946100799462 0.386190196870906 + 29 0.089299345295647 -0.860569258424191 0.309533697791207 + 29 0.322987685050120 -0.001287988678662 -1.050960166330601 + 29 0.031781465038284 0.455649365035872 0.126007257040483 + 29 0.396718693769303 0.467785041534206 -0.231502607243580 + 29 -0.695155948441284 -0.749925512645796 -0.058604225565604 + 29 0.216455543294203 -0.037440679558222 0.897632626735823 + 29 0.374924128736134 -0.556239345297786 0.568455068564361 + 29 0.538610988612813 0.654449737481276 0.760358334820445 + 29 0.070942570203693 -0.205073265559039 0.165936219312231 + 29 -0.016262843287186 -0.019724909594345 0.523242891618285 + 29 -0.327664785692287 0.411666730131469 0.588114507779340 + 29 0.503378220251547 -0.552904514924550 0.277313632369541 + 29 -0.064942774161196 0.573977657864875 -0.093743069497826 + 29 -0.462163724246670 -0.217982369613347 0.498795570130918 + 29 0.729607844012981 -0.172943653779755 0.214437623662044 + 29 -0.195143008415759 0.274855214684597 -0.494678227913509 + 29 0.238603001864928 -0.617638227543884 0.589789912899188 + 29 -0.926960794690680 0.235537232134816 -0.715598863406110 + 29 -1.047041782797906 -0.337541227930741 0.249936877269747 + 29 0.609554960537382 0.404715328496600 -0.387790076649705 + 29 -0.627567498764195 0.302681586143502 0.176215972615210 + 29 -0.677792357573375 -0.585823096124293 -0.349164601053034 + 29 0.777443380754635 0.976765853349186 0.335171658417013 + 29 0.588929356371161 -0.512835943648946 -0.265895756765702 + 29 0.707041114710530 0.236415918242441 0.387921060986070 + 29 -0.846843629797293 -0.405816826145972 0.272099963720118 + 29 -0.630548292370345 0.703614996882454 -0.691256983878526 + 29 -0.034973709244081 0.477679542246265 0.556607253624770 + 29 0.303739818603318 -0.389235317345586 -0.833885869267054 + 29 -0.301959123687194 0.176282514848752 0.322799435751669 + 29 -0.198839885832213 0.827407499061803 -0.715354397990131 + 29 0.578542817282681 -0.088264262310420 -0.891498990269119 + 29 0.065699710987750 0.410027593680886 0.820316654285826 + 29 -0.345142094949515 0.531667602560351 -0.508404564484338 + 29 0.002003455952085 0.413659425511691 0.694997647442068 + 29 0.561820909263803 -0.308108576061062 -0.521073564370498 + 29 0.380269540485677 -0.611294346887245 -0.309520151205132 + 29 -0.309039862589720 0.290181802834169 0.592483435239929 + 29 0.003241199650231 0.445364865342824 0.552264902506340 + Velocity (bohr/fs) + 29 0.002303708860628 -0.000452681891121 -0.003762527176048 + 29 0.001417578248055 -0.007785303044283 -0.000122196108924 + 29 0.001241207855172 0.000529789195182 0.000879957044249 + 29 -0.003427824000655 0.001024357064157 -0.001305338604306 + 29 -0.003594094849040 0.000931992560069 -0.000918348371888 + 29 0.002046126787938 -0.002932779562654 0.004154830239400 + 29 0.001334481300822 0.000728214453732 0.004758596953117 + 29 -0.005052594970854 -0.004411592959120 0.001885189716319 + 29 -0.003304650241804 0.001823932484829 0.001759558159494 + 29 0.001863968840245 -0.001788592701066 -0.001322534663040 + 29 -0.003188402726073 0.000750468980189 0.002408388411884 + 29 0.000919663138937 0.000341084950474 0.003614319856443 + 29 -0.001872006122363 -0.001060714004496 -0.001279946257355 + 29 0.003713349242242 0.002383146678776 0.001684579431860 + 29 -0.000362282943027 -0.005953590690576 0.001457225102983 + 29 0.002900010531066 0.002094529642438 0.003692731169123 + 29 -0.001375004941693 -0.000734077731549 0.003903695048025 + 29 0.002668355592976 0.002596833197185 0.000170992223754 + 29 0.000353757373341 0.000960038711019 0.001904046361240 + 29 0.004657126713380 -0.003501344707518 0.000253698674267 + 29 0.000928384106378 0.001122423565512 0.003398352612699 + 29 0.000352260806757 -0.002099370315613 0.007206569251968 + 29 0.004808591720936 -0.001530749332825 0.004046896447449 + 29 0.002849785847322 -0.000666211697762 0.001752226192365 + 29 -0.003763992599271 -0.001606561029314 0.000158209693242 + 29 -0.002361100264533 0.001584262955959 0.001378483578339 + 29 -0.003081812663034 0.005290762884698 0.003860153112812 + 29 0.002763931462201 -0.001062664892761 -0.000992627935344 + 29 0.002287835235498 -0.001625192367535 -0.000324198910719 + 29 -0.000793201462945 0.001328725016645 0.003505271273192 + 29 0.000990653763457 0.005939365867144 0.000052261652075 + 29 0.000648481166693 0.002550851308339 -0.003051136926879 + 29 0.000589365556483 -0.000809502128212 0.000094639511586 + 29 -0.001321164254754 0.005262913729199 0.000258241977581 + 29 -0.001550906927733 -0.002650669580658 0.002767050846659 + 29 -0.000697765929810 -0.002030318572028 -0.001221180441895 + 29 0.001989516772679 -0.005866844255037 0.003707109013951 + 29 0.004942358969602 0.006116523654601 -0.000228367672625 + 29 -0.002393250273384 -0.000741951049703 0.002200226070076 + 29 -0.004966242550450 0.001698703887656 0.008578147521999 + 29 -0.004817936013479 -0.001901734855854 0.001526194669931 + 29 0.001521994048525 -0.001296083123364 0.000061718486160 + 29 0.002009711381689 -0.000394489373018 0.003688924535349 + 29 0.001477687530473 0.000536178751712 -0.004044166814195 + 29 -0.003689292419082 0.000558655817028 0.006991978340693 + 29 0.003192447679646 -0.005589205416998 0.002461559704082 + 29 0.004356493477179 0.000870460271493 0.002588372067085 + 29 -0.000697851173613 0.001100461695271 0.003693106135574 + 29 0.002560433357086 -0.001336065268068 0.000542638904076 + 29 0.001039072041094 0.000467415628623 -0.006578837487332 + 29 0.000189558229998 0.000853355059781 0.003707839090077 + 29 0.004211566179457 0.000500097433425 -0.004691023028043 + 29 -0.001034834005539 -0.000484199658300 0.000239462102873 + 29 0.000650430736327 0.003599787335657 -0.000315817465668 + 29 0.003583905575407 0.004239248289791 0.000702622011894 + 29 0.001441248295917 -0.002997046451185 -0.005121798707111 + 29 -0.000127156722512 0.006771274764001 -0.000281371087563 + 29 -0.001117541843779 -0.000867013153664 0.003772030137980 + 29 0.001756587101297 0.000172857921685 0.003117063390252 + 29 0.004449472536994 -0.002568674150469 0.003273832284235 + 29 0.002781651384098 0.001074669455096 -0.003628909165815 + 29 -0.002638278359520 -0.000337346063300 -0.000994680976800 + 29 -0.000896212258108 -0.001577325500105 -0.000947491173007 + 29 0.003489208478925 -0.001613992753847 0.005066421548633 + 29 -0.003634070326432 -0.000199754090727 0.005454900182523 + 29 -0.003285584811366 0.001988698237053 -0.003347769763666 + 29 0.000240975554427 -0.004268614707017 0.000212644812857 + 29 0.003254846162794 -0.004199603844833 -0.000403422644403 + 29 -0.003666117034626 0.001987198208266 0.001620956260895 + 29 -0.006493029244752 0.001788892529863 0.001774489559280 + 29 0.004020246606379 -0.000314101435338 -0.002322410838566 + 29 -0.002162444398284 -0.008522072287841 -0.005478523209225 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459076E+06 + 29 0.1661747096E+03 -0.1678821877E+04 0.1899651834E+02 + 29 0.1662548132E+03 -0.1678824344E+04 0.1899884906E+02 + 29 0.1661929431E+03 -0.1678729942E+04 0.1899885778E+02 + 29 0.1662123110E+03 -0.1678405563E+04 0.1900194246E+02 + 29 0.1662417173E+03 -0.1678503296E+04 0.1900103738E+02 + 29 0.1662831383E+03 -0.1678157397E+04 0.1900446371E+02 + 29 0.1662006111E+03 -0.1678596827E+04 0.1900410595E+02 + 29 0.1662074509E+03 -0.1679119936E+04 0.1899156595E+02 + 29 0.1663249236E+03 -0.1678608487E+04 0.1900047848E+02 + 29 0.1662181819E+03 -0.1679234965E+04 0.1899341572E+02 + 29 0.1662232543E+03 -0.1678326453E+04 0.1900244915E+02 + 29 0.1663151585E+03 -0.1678498410E+04 0.1900252644E+02 + 29 0.1661857333E+03 -0.1678430513E+04 0.1899947072E+02 + 29 0.1663003196E+03 -0.1678178385E+04 0.1900414823E+02 + 29 0.1662838242E+03 -0.1678871257E+04 0.1899636177E+02 + 29 0.1662554066E+03 -0.1678379229E+04 0.1900219274E+02 + 29 0.1662955490E+03 -0.1678490716E+04 0.1900120765E+02 + 29 0.1661417931E+03 -0.1678698839E+04 0.1900236401E+02 + 29 0.1662202566E+03 -0.1678739279E+04 0.1899674874E+02 + 29 0.1662231710E+03 -0.1678699998E+04 0.1899498186E+02 + 29 0.1662247405E+03 -0.1678451415E+04 0.1899907467E+02 + 29 0.1662775347E+03 -0.1678964876E+04 0.1899552505E+02 + 29 0.1662519096E+03 -0.1678791587E+04 0.1899993981E+02 + 29 0.1662191614E+03 -0.1678612388E+04 0.1899910362E+02 + 29 0.1661944711E+03 -0.1679210326E+04 0.1899126490E+02 + 29 0.1663244911E+03 -0.1678042256E+04 0.1900605703E+02 + 29 0.1662488567E+03 -0.1678257565E+04 0.1899881806E+02 + 29 0.1663452939E+03 -0.1678591255E+04 0.1900007759E+02 + 29 0.1663503422E+03 -0.1677931902E+04 0.1900822628E+02 + 29 0.1661633411E+03 -0.1678674835E+04 0.1899483013E+02 + 29 0.1663099119E+03 -0.1678187054E+04 0.1900279792E+02 + 29 0.1661883598E+03 -0.1678433894E+04 0.1900141401E+02 + 29 0.1661669227E+03 -0.1678609064E+04 0.1900087179E+02 + 29 0.1663648574E+03 -0.1678073819E+04 0.1900953956E+02 + 29 0.1662611542E+03 -0.1678576938E+04 0.1899564904E+02 + 29 0.1661771596E+03 -0.1678730735E+04 0.1899532932E+02 + 29 0.1663284791E+03 -0.1678591679E+04 0.1899840552E+02 + 29 0.1663158869E+03 -0.1678523140E+04 0.1900177859E+02 + 29 0.1662122363E+03 -0.1678599116E+04 0.1899430760E+02 + 29 0.1662224329E+03 -0.1678526990E+04 0.1900026274E+02 + 29 0.1662249510E+03 -0.1678459046E+04 0.1900394479E+02 + 29 0.1662047361E+03 -0.1678584468E+04 0.1899753770E+02 + 29 0.1662108965E+03 -0.1678475003E+04 0.1899775393E+02 + 29 0.1662837366E+03 -0.1678250381E+04 0.1900285532E+02 + 29 0.1662074402E+03 -0.1678768006E+04 0.1899730001E+02 + 29 0.1662554135E+03 -0.1678479979E+04 0.1900025807E+02 + 29 0.1662408303E+03 -0.1678333679E+04 0.1900201970E+02 + 29 0.1661575992E+03 -0.1679048321E+04 0.1899350067E+02 + 29 0.1662676210E+03 -0.1677965968E+04 0.1900380986E+02 + 29 0.1662816101E+03 -0.1678404987E+04 0.1899926896E+02 + 29 0.1664044915E+03 -0.1678275789E+04 0.1900139958E+02 + 29 0.1663608852E+03 -0.1677959389E+04 0.1900520385E+02 + 29 0.1663273960E+03 -0.1678257213E+04 0.1900007385E+02 + 29 0.1662509845E+03 -0.1678306150E+04 0.1900089915E+02 + 29 0.1661934732E+03 -0.1678428042E+04 0.1899990251E+02 + 29 0.1663033297E+03 -0.1678033637E+04 0.1900413658E+02 + 29 0.1662691543E+03 -0.1678229738E+04 0.1900053608E+02 + 29 0.1661737482E+03 -0.1678519698E+04 0.1899827235E+02 + 29 0.1662596483E+03 -0.1678689847E+04 0.1899858249E+02 + 29 0.1662020363E+03 -0.1678355925E+04 0.1900237229E+02 + 29 0.1662371589E+03 -0.1678371158E+04 0.1899964961E+02 + 29 0.1662199679E+03 -0.1678697541E+04 0.1899554806E+02 + 29 0.1662634109E+03 -0.1678161420E+04 0.1900624401E+02 + 29 0.1662443357E+03 -0.1678728612E+04 0.1899662434E+02 + 29 0.1662896145E+03 -0.1678275693E+04 0.1900133655E+02 + 29 0.1662388011E+03 -0.1678540942E+04 0.1899675254E+02 + 29 0.1662804107E+03 -0.1677853626E+04 0.1900703066E+02 + 29 0.1662309984E+03 -0.1678300342E+04 0.1899902214E+02 + 29 0.1662346430E+03 -0.1678430192E+04 0.1899959827E+02 + 29 0.1662624884E+03 -0.1677975675E+04 0.1900550184E+02 + 29 0.1662847914E+03 -0.1678590952E+04 0.1899857258E+02 + 29 0.1661849045E+03 -0.1678482908E+04 0.1899749881E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7100000000E+02, Etot,Ep,Ek (eV) = -0.3576738775E+06 -0.3576760408E+06 0.2163335203E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7100000000E+02 0.23245E+03 0.50000E+03 0.45141E+03 0.10000E+03 0.32050E+05 + TOTAL MOMENTUM + 0.12778E+01 -0.11872E+01 0.53750E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.8511899123E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718351E+03 -0.244124E+01 0.299996E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.244124E+01 0.719492E+03 -0.261022E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.299978E+00 -0.261018E+00 0.719063E+03 + Pressure Internal(Hartree/bohr^3) + -0.4576541311E-02 0.1555289363E-04 -0.1911184724E-05 + 0.1555289363E-04 -0.4583804598E-02 0.1662930961E-05 + -0.1911184724E-05 0.1662930961E-05 -0.4581071772E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998402703312406 0.997675973967007 0.998308009062762 1 1 1 + 29 0.153312550107716 0.171835912981731 0.981037515548342 1 1 1 + 29 0.157084161214018 0.983225353417618 0.241934263918292 1 1 1 + 29 0.008639085060745 0.168087170756063 0.262990371329145 1 1 1 + 29 0.971834916785029 0.998971848830235 0.475591990475017 1 1 1 + 29 0.163658565183760 0.150705986676177 0.504315404385270 1 1 1 + 29 0.178220387540932 0.989398759375148 0.736442952817782 1 1 1 + 29 0.002812188366828 0.158915612512944 0.729150806742452 1 1 1 + 29 0.992339029708786 0.312500625605251 0.021687623832058 1 1 1 + 29 0.146599913171477 0.478851353828480 0.026107251472814 1 1 1 + 29 0.169222387481591 0.336558338384634 0.295026202698758 1 1 1 + 29 0.008548649748867 0.515032136323444 0.269668455106577 1 1 1 + 29 0.000473628891871 0.332838776189474 0.505888353868337 1 1 1 + 29 0.162767424868117 0.500877170740880 0.536918167834564 1 1 1 + 29 0.193375025889706 0.329636483628710 0.736251302415491 1 1 1 + 29 0.989710831254482 0.487751120137614 0.767709595482407 1 1 1 + 29 0.991287726605402 0.682427749777815 0.995868327402512 1 1 1 + 29 0.161865982669750 0.826969212422489 0.993860386367648 1 1 1 + 29 0.177457280570783 0.668586079000464 0.284730340010516 1 1 1 + 29 0.998535414138596 0.821322070547017 0.269247006312854 1 1 1 + 29 0.997521188732274 0.657724790214187 0.528400899886218 1 1 1 + 29 0.185915967487940 0.828402036425668 0.510075190361880 1 1 1 + 29 0.152613242193517 0.648836511352997 0.777181973682581 1 1 1 + 29 0.000517742611198 0.853791374370793 0.722608699539981 1 1 1 + 29 0.335516805012236 0.015634723389158 0.021992669978228 1 1 1 + 29 0.507999471138490 0.157914598483156 0.963994602555820 1 1 1 + 29 0.507599871585398 0.001681113265419 0.238101629781185 1 1 1 + 29 0.322946695656394 0.163705815104178 0.278446227386990 1 1 1 + 29 0.348105310591887 0.011417841891714 0.493442879305718 1 1 1 + 29 0.514237089459557 0.178797484834036 0.494582074333398 1 1 1 + 29 0.518396202585901 0.996014302397149 0.713247997394406 1 1 1 + 29 0.345752879883483 0.154847001288738 0.742782927514191 1 1 1 + 29 0.325908436406558 0.311526698018980 0.024516612175310 1 1 1 + 29 0.500982837083062 0.494334768639568 0.020934257456158 1 1 1 + 29 0.506680299153952 0.326154797689288 0.219093517942070 1 1 1 + 29 0.330830771253738 0.503353509586781 0.259629502384256 1 1 1 + 29 0.350820610465425 0.336685706496829 0.500029318818652 1 1 1 + 29 0.493505556796596 0.491372288897451 0.509444612926016 1 1 1 + 29 0.503707513844919 0.338574676781681 0.781846636899368 1 1 1 + 29 0.333296432690734 0.493055029895342 0.808135554912046 1 1 1 + 29 0.338978277911803 0.679299885601808 0.038045760896730 1 1 1 + 29 0.509855967110346 0.827760384897892 0.021188556853849 1 1 1 + 29 0.496882298525176 0.667206675057402 0.281448067219162 1 1 1 + 29 0.334657904243948 0.845506455516832 0.265415340824964 1 1 1 + 29 0.339332584685666 0.651389596029156 0.542902797563318 1 1 1 + 29 0.500678199489694 0.835790477140916 0.500570358991874 1 1 1 + 29 0.494215226408516 0.657913586088151 0.782983254618132 1 1 1 + 29 0.353115395893240 0.835217599912339 0.773319941084317 1 1 1 + 29 0.661265004577656 0.002731853309913 0.975495669828471 1 1 1 + 29 0.838849253544617 0.154917862142701 0.999524469336695 1 1 1 + 29 0.815228652569816 0.011284262402546 0.230615788612239 1 1 1 + 29 0.650368535791328 0.163581202316000 0.234057192451181 1 1 1 + 29 0.679080128878344 0.010575999565203 0.485938122749860 1 1 1 + 29 0.822899023609414 0.179269984381314 0.503604350693552 1 1 1 + 29 0.820400462699872 0.991192464243569 0.738273557250992 1 1 1 + 29 0.681810430943363 0.183878702755793 0.752800886635316 1 1 1 + 29 0.682924097318479 0.334830835115131 0.994931843672257 1 1 1 + 29 0.851861064445979 0.499002569730713 0.030349792787758 1 1 1 + 29 0.814115458920232 0.320125228459635 0.257040691898734 1 1 1 + 29 0.659781767206373 0.508889693325836 0.235956970498189 1 1 1 + 29 0.662845990005169 0.350667982446778 0.515805123229161 1 1 1 + 29 0.836939323022176 0.493269324979222 0.471003454941763 1 1 1 + 29 0.834018718573013 0.341686353222280 0.758361389973355 1 1 1 + 29 0.669587591745716 0.515287740591702 0.738783382747316 1 1 1 + 29 0.676400295334301 0.663822462396759 0.987952395441386 1 1 1 + 29 0.828838957844613 0.846144785393832 0.019433921840272 1 1 1 + 29 0.826810793242771 0.674135872814967 0.237412320040947 1 1 1 + 29 0.666038673232450 0.838116363326365 0.272168558473942 1 1 1 + 29 0.675563995205643 0.659122238458454 0.491664723607166 1 1 1 + 29 0.832956749059548 0.818542350471871 0.497932786310084 1 1 1 + 29 0.834640561374219 0.675325752186676 0.767018184094690 1 1 1 + 29 0.663138150855278 0.828062200713622 0.755249557758630 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001597296687595 -0.002324026032993 -0.001691990937239 1 1 1 + 29 0.153312550107716 0.171835912981731 -0.018962484451658 1 1 1 + 29 0.157084161214019 -0.016774646582383 0.241934263918292 1 1 1 + 29 0.008639085060745 0.168087170756063 0.262990371329145 1 1 1 + 29 -0.028165083214971 -0.001028151169766 0.475591990475015 1 1 1 + 29 0.163658565183760 0.150705986676177 0.504315404385271 1 1 1 + 29 0.178220387540931 -0.010601240624853 0.736442952817783 1 1 1 + 29 0.002812188366828 0.158915612512944 0.729150806742453 1 1 1 + 29 -0.007660970291214 0.312500625605252 0.021687623832058 1 1 1 + 29 0.146599913171477 0.478851353828481 0.026107251472814 1 1 1 + 29 0.169222387481591 0.336558338384634 0.295026202698758 1 1 1 + 29 0.008548649748868 0.515032136323444 0.269668455106577 1 1 1 + 29 0.000473628891870 0.332838776189474 0.505888353868337 1 1 1 + 29 0.162767424868117 0.500877170740879 0.536918167834564 1 1 1 + 29 0.193375025889707 0.329636483628710 0.736251302415490 1 1 1 + 29 -0.010289168745517 0.487751120137613 0.767709595482409 1 1 1 + 29 -0.008712273394598 0.682427749777814 -0.004131672597487 1 1 1 + 29 0.161865982669750 0.826969212422488 -0.006139613632353 1 1 1 + 29 0.177457280570783 0.668586079000464 0.284730340010516 1 1 1 + 29 -0.001464585861404 0.821322070547016 0.269247006312854 1 1 1 + 29 -0.002478811267726 0.657724790214187 0.528400899886218 1 1 1 + 29 0.185915967487941 0.828402036425667 0.510075190361880 1 1 1 + 29 0.152613242193516 0.648836511352998 0.777181973682581 1 1 1 + 29 0.000517742611198 0.853791374370792 0.722608699539981 1 1 1 + 29 0.335516805012236 0.015634723389159 0.021992669978228 1 1 1 + 29 0.507999471138491 0.157914598483156 -0.036005397444180 1 1 1 + 29 0.507599871585397 0.001681113265418 0.238101629781185 1 1 1 + 29 0.322946695656394 0.163705815104178 0.278446227386990 1 1 1 + 29 0.348105310591886 0.011417841891714 0.493442879305718 1 1 1 + 29 0.514237089459558 0.178797484834037 0.494582074333399 1 1 1 + 29 0.518396202585901 -0.003985697602851 0.713247997394406 1 1 1 + 29 0.345752879883484 0.154847001288738 0.742782927514191 1 1 1 + 29 0.325908436406559 0.311526698018981 0.024516612175310 1 1 1 + 29 0.500982837083062 0.494334768639568 0.020934257456158 1 1 1 + 29 0.506680299153951 0.326154797689289 0.219093517942070 1 1 1 + 29 0.330830771253738 0.503353509586781 0.259629502384255 1 1 1 + 29 0.350820610465425 0.336685706496828 0.500029318818652 1 1 1 + 29 0.493505556796596 0.491372288897451 0.509444612926016 1 1 1 + 29 0.503707513844920 0.338574676781681 0.781846636899368 1 1 1 + 29 0.333296432690734 0.493055029895341 0.808135554912046 1 1 1 + 29 0.338978277911802 0.679299885601809 0.038045760896731 1 1 1 + 29 0.509855967110347 0.827760384897892 0.021188556853849 1 1 1 + 29 0.496882298525177 0.667206675057401 0.281448067219162 1 1 1 + 29 0.334657904243949 0.845506455516833 0.265415340824964 1 1 1 + 29 0.339332584685666 0.651389596029156 0.542902797563318 1 1 1 + 29 0.500678199489695 0.835790477140917 0.500570358991874 1 1 1 + 29 0.494215226408516 0.657913586088151 0.782983254618131 1 1 1 + 29 0.353115395893240 0.835217599912339 0.773319941084317 1 1 1 + 29 0.661265004577656 0.002731853309912 -0.024504330171529 1 1 1 + 29 0.838849253544617 0.154917862142702 -0.000475530663305 1 1 1 + 29 0.815228652569816 0.011284262402546 0.230615788612239 1 1 1 + 29 0.650368535791329 0.163581202315999 0.234057192451181 1 1 1 + 29 0.679080128878344 0.010575999565203 0.485938122749861 1 1 1 + 29 0.822899023609414 0.179269984381314 0.503604350693552 1 1 1 + 29 0.820400462699874 -0.008807535756431 0.738273557250993 1 1 1 + 29 0.681810430943363 0.183878702755793 0.752800886635316 1 1 1 + 29 0.682924097318480 0.334830835115132 -0.005068156327744 1 1 1 + 29 0.851861064445980 0.499002569730713 0.030349792787757 1 1 1 + 29 0.814115458920233 0.320125228459636 0.257040691898733 1 1 1 + 29 0.659781767206372 0.508889693325836 0.235956970498189 1 1 1 + 29 0.662845990005169 0.350667982446778 0.515805123229160 1 1 1 + 29 0.836939323022175 0.493269324979221 0.471003454941763 1 1 1 + 29 0.834018718573013 0.341686353222280 0.758361389973355 1 1 1 + 29 0.669587591745716 0.515287740591703 0.738783382747317 1 1 1 + 29 0.676400295334300 0.663822462396760 -0.012047604558613 1 1 1 + 29 0.828838957844613 0.846144785393831 0.019433921840271 1 1 1 + 29 0.826810793242771 0.674135872814967 0.237412320040948 1 1 1 + 29 0.666038673232448 0.838116363326365 0.272168558473942 1 1 1 + 29 0.675563995205643 0.659122238458453 0.491664723607166 1 1 1 + 29 0.832956749059547 0.818542350471872 0.497932786310084 1 1 1 + 29 0.834640561374220 0.675325752186676 0.767018184094690 1 1 1 + 29 0.663138150855279 0.828062200713622 0.755249557758629 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.199447912892693 0.074627570634984 0.092532799937485 + 29 -0.770195113987089 0.906192868032463 -0.409560435046326 + 29 -0.167959374636327 -0.800737087612823 -0.590289000998334 + 29 0.548387108555967 0.374701684824981 0.226439688664769 + 29 -0.701720091117774 -0.309495302227981 -0.174363730110565 + 29 -0.072846101162951 -0.196234640097049 -0.160252277325951 + 29 0.025301455780772 -0.542693303705198 -0.837090224338522 + 29 0.664838375895441 0.084884530701507 -0.587759827368948 + 29 0.131161122072295 -1.123571083158090 0.525623030863064 + 29 -0.853965387558737 -0.423076051443281 0.611737601489327 + 29 -0.025583168944632 0.099459295689934 0.824428233693874 + 29 0.014253226598896 0.389574584138113 0.053405886083778 + 29 0.209269968347833 -0.046079288718511 -0.175155655272564 + 29 -0.503817377759375 0.082869311191357 0.764157613220146 + 29 1.158056590966493 0.539212195737699 -0.450372269901590 + 29 -0.485544588300919 -0.392437683953312 0.129655173178106 + 29 -0.298018130730501 0.516447486502044 -0.461671146372195 + 29 -0.357523351061439 -0.351706320629560 -0.092189809919833 + 29 0.317938371958902 0.057347396802165 0.535352425826848 + 29 -0.371232093968095 -0.084748758052432 0.328862164941613 + 29 -0.072270343539125 -0.537908522179662 0.306522303025079 + 29 0.447657342368330 -0.112377309244379 -0.508483949579434 + 29 -0.965603733099110 -0.674418277796157 -0.082523779559703 + 29 -0.174140351114243 1.005967934833568 -0.829649095058717 + 29 0.419160560691120 0.583392595120459 0.705326888925291 + 29 0.297917783145182 -0.252501667103891 -1.043991235837045 + 29 0.394790438344858 -0.070550247087229 -0.575931685345278 + 29 -0.501336666673469 -0.338138418722322 0.944897286241958 + 29 0.361952516326563 1.056889544381504 -0.339482443811407 + 29 0.248564801576507 0.195280042992434 -0.409293490748091 + 29 0.442031885930229 -0.702127903349262 -1.004764165820750 + 29 0.479145401379608 -0.548124572177298 -0.067665095113261 + 29 -0.027961578037543 -0.486476973378125 0.380060242492473 + 29 0.071750167283839 -0.833238440852618 0.286075592252179 + 29 0.315680717641759 -0.018202049285557 -1.034603213312051 + 29 0.026277326785402 0.456813496931202 0.104027297645273 + 29 0.388890519499469 0.423482791922750 -0.216424314513495 + 29 -0.667881013978088 -0.715911062682230 -0.065921658601260 + 29 0.205909601183858 -0.052006886718722 0.905648883765880 + 29 0.358434564231595 -0.546988426232143 0.582263146883638 + 29 0.513096715829359 0.647240580728696 0.763682783486170 + 29 0.075460041138919 -0.214810660372630 0.153047846176076 + 29 0.005860402085805 -0.016438465977492 0.544325317830934 + 29 -0.320238410109146 0.414015438140470 0.560935530802548 + 29 0.479975093730824 -0.544531178894078 0.290525715806212 + 29 -0.048280536678190 0.548178423433505 -0.093763736051783 + 29 -0.434020209547036 -0.211069015150902 0.508625859416174 + 29 0.711883547027269 -0.173122426174145 0.220803191063609 + 29 -0.174506070996527 0.274790127077375 -0.485942643876930 + 29 0.247538536101665 -0.608697598662506 0.557682044125290 + 29 -0.930995028915068 0.232985298909408 -0.682759051330007 + 29 -1.028430181430988 -0.339104667114626 0.235649757698735 + 29 0.603402729981634 0.399953935913510 -0.384969502211212 + 29 -0.623627391255259 0.326313009614028 0.179167424382875 + 29 -0.657805033679601 -0.556042864403143 -0.341532547438470 + 29 0.800136807866407 0.956788466888265 0.305563430842247 + 29 0.588284649269054 -0.486139498637191 -0.255770049104158 + 29 0.693998319012468 0.234738464871610 0.401974887980732 + 29 -0.844363770939959 -0.400754399751418 0.298177829602061 + 29 -0.596876952794680 0.698994011557565 -0.681232426697905 + 29 -0.008679834186416 0.477891793124758 0.532673196393424 + 29 0.286631057889723 -0.401682411522382 -0.845272062604486 + 29 -0.314411967368954 0.160059572593239 0.317008427585930 + 29 -0.195001245962207 0.823291851449151 -0.702748259328181 + 29 0.547133798063261 -0.089345828471956 -0.871923772401476 + 29 0.049439354595096 0.422988535674084 0.803353845252799 + 29 -0.350428096821796 0.500774591912453 -0.518702723433491 + 29 0.024951668502726 0.386527870493026 0.700625042734784 + 29 0.548059965704713 -0.286944062387377 -0.526706197789914 + 29 0.340899647646198 -0.608818507785627 -0.301198642927763 + 29 -0.283942459953951 0.292755314486159 0.566701352336716 + 29 -0.007429682234346 0.397721359112248 0.521332178022460 + Velocity (bohr/fs) + 29 0.002553815533764 -0.000511501065286 -0.004100521010420 + 29 0.001765901710592 -0.008696554584998 -0.000010726606850 + 29 0.001394611612936 0.000812507349562 0.001126863023216 + 29 -0.003874462352545 0.000997720755155 -0.001481072207208 + 29 -0.003680274360851 0.001102823925624 -0.000941593502137 + 29 0.002237428195674 -0.003115080958261 0.004545759797599 + 29 0.001435562598351 0.000949425947958 0.005398805021027 + 29 -0.005666660432887 -0.004799572024913 0.002216323445480 + 29 -0.003617996262289 0.002310539842098 0.001747334318074 + 29 0.002273672608296 -0.001807749069791 -0.001616677853075 + 29 -0.003444601492284 0.000783971320800 0.002358712341464 + 29 0.000989599821773 0.000252479057651 0.003895010192652 + 29 -0.002088930322433 -0.001135020000118 -0.001334825934279 + 29 0.004169402005414 0.002556906751841 0.001592810461269 + 29 -0.000737183650763 -0.006605053195752 0.001711724513779 + 29 0.003284480744183 0.002385267105907 0.003957023325406 + 29 -0.001400502835694 -0.000949079773808 0.004362955866021 + 29 0.002994984983022 0.002915891798786 0.000211707837939 + 29 0.000286803676481 0.001021715184030 0.001898963097909 + 29 0.005153040548974 -0.003764170777146 0.000174055404685 + 29 0.001025656931054 0.001375310712655 0.003585212844525 + 29 0.000245825988752 -0.002238648125628 0.007950860437881 + 29 0.005493161505223 -0.001455693179426 0.004401687100867 + 29 0.003137439969069 -0.001021965937025 0.002145158931760 + 29 -0.004199148349815 -0.001913238891384 -0.000038268668568 + 29 -0.002645331277467 0.001791237290304 0.001803523326962 + 29 -0.003455348645948 0.005748032559641 0.004350682180306 + 29 0.003141615624951 -0.001049105261577 -0.001357313153372 + 29 0.002368040054682 -0.002073048169847 -0.000250190687467 + 29 -0.000935925011807 0.001379145976983 0.003917489020321 + 29 0.000938741660410 0.006639708253062 0.000356655395377 + 29 0.000558072584939 0.002925263023285 -0.003282831337381 + 29 0.000647441844582 -0.000729256729480 -0.000012047119009 + 29 -0.001453186453523 0.005945959565952 0.000190407066720 + 29 -0.001773025977299 -0.002864387524393 0.003304619400562 + 29 -0.000763461155248 -0.002332502598672 -0.001355332636981 + 29 0.002034799891848 -0.006479406763715 0.004076962918005 + 29 0.005549814507786 0.006835289496158 -0.000228436267801 + 29 -0.002651910872518 -0.000789230805751 0.002110764639118 + 29 -0.005481622645634 0.002002272575882 0.009107372036573 + 29 -0.005368733416688 -0.002251532051529 0.001423345283583 + 29 0.001624518637685 -0.001339307066353 0.000019129863087 + 29 0.002175510175219 -0.000421329232649 0.003830989440814 + 29 0.001695201655003 0.000456702602118 -0.004546262989232 + 29 -0.004137643338239 0.000768188161459 0.007478610758724 + 29 0.003470260473374 -0.006213555269399 0.002690732490821 + 29 0.004846355335733 0.001005667941881 0.002649474828913 + 29 -0.000970135849414 0.001242074569968 0.003929935719093 + 29 0.002824885261276 -0.001527332733809 0.000733418759713 + 29 0.001051397540809 0.000688739431764 -0.007287846214050 + 29 0.000482491191984 0.000853133651281 0.004219676737547 + 29 0.004865682114364 0.000642009176381 -0.005146911749336 + 29 -0.001300532873132 -0.000643929361729 0.000374425467006 + 29 0.000890423715908 0.003800057876851 -0.000394695915282 + 29 0.004076242867714 0.004756214901006 0.000863183472721 + 29 0.001323461815822 -0.003530712691266 -0.005636060652559 + 29 -0.000313337399957 0.007473836203684 -0.000226468109835 + 29 -0.001418085580645 -0.001008226178468 0.003962350615723 + 29 0.002152687004070 0.000307426958936 0.003286650836892 + 29 0.004996396137993 -0.002988047335621 0.003746337501258 + 29 0.003015502911138 0.001019806101689 -0.004088142887861 + 29 -0.002942051722763 -0.000246811371930 -0.000825230187874 + 29 -0.000877415755005 -0.001756458445495 -0.001120465687981 + 29 0.003833177853479 -0.001992390101671 0.005692238951755 + 29 -0.004099160743395 -0.000189557362351 0.006164031622145 + 29 -0.003571295391508 0.002026835374583 -0.003863825458795 + 29 0.000364536222778 -0.004771641499168 0.000383397241313 + 29 0.003516826239884 -0.004662308963723 -0.000644795497971 + 29 -0.004131467782091 0.002238460579751 0.001909891125082 + 29 -0.007131367121309 0.002117285948804 0.002010707493158 + 29 0.004437352502506 -0.000426819332209 -0.002685308366932 + 29 -0.002338546627971 -0.009344440885679 -0.006086576338089 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459079E+06 + 29 0.1661756864E+03 -0.1678809177E+04 0.1899649947E+02 + 29 0.1662513007E+03 -0.1678835920E+04 0.1899883839E+02 + 29 0.1661929066E+03 -0.1678736442E+04 0.1899886765E+02 + 29 0.1662109862E+03 -0.1678411717E+04 0.1900199520E+02 + 29 0.1662412793E+03 -0.1678506793E+04 0.1900112478E+02 + 29 0.1662791564E+03 -0.1678167619E+04 0.1900436286E+02 + 29 0.1662020493E+03 -0.1678586704E+04 0.1900420084E+02 + 29 0.1662063214E+03 -0.1679106744E+04 0.1899156834E+02 + 29 0.1663221203E+03 -0.1678605277E+04 0.1900040593E+02 + 29 0.1662181922E+03 -0.1679229364E+04 0.1899359516E+02 + 29 0.1662222168E+03 -0.1678350207E+04 0.1900256220E+02 + 29 0.1663135819E+03 -0.1678504852E+04 0.1900245451E+02 + 29 0.1661851584E+03 -0.1678433772E+04 0.1899945781E+02 + 29 0.1662987656E+03 -0.1678185644E+04 0.1900417094E+02 + 29 0.1662826367E+03 -0.1678888054E+04 0.1899641018E+02 + 29 0.1662521337E+03 -0.1678391600E+04 0.1900218907E+02 + 29 0.1662934263E+03 -0.1678494144E+04 0.1900116178E+02 + 29 0.1661424214E+03 -0.1678696313E+04 0.1900241484E+02 + 29 0.1662210554E+03 -0.1678731694E+04 0.1899677131E+02 + 29 0.1662203537E+03 -0.1678701741E+04 0.1899486939E+02 + 29 0.1662243632E+03 -0.1678459327E+04 0.1899914636E+02 + 29 0.1662756685E+03 -0.1678980002E+04 0.1899555381E+02 + 29 0.1662522300E+03 -0.1678789945E+04 0.1900012904E+02 + 29 0.1662182364E+03 -0.1678606848E+04 0.1899898302E+02 + 29 0.1661948503E+03 -0.1679198569E+04 0.1899136276E+02 + 29 0.1663224806E+03 -0.1678048444E+04 0.1900603483E+02 + 29 0.1662447710E+03 -0.1678265047E+04 0.1899870105E+02 + 29 0.1663440136E+03 -0.1678584691E+04 0.1900007456E+02 + 29 0.1663496158E+03 -0.1677928095E+04 0.1900817879E+02 + 29 0.1661642269E+03 -0.1678657677E+04 0.1899488850E+02 + 29 0.1663065610E+03 -0.1678199615E+04 0.1900282101E+02 + 29 0.1661906822E+03 -0.1678419415E+04 0.1900148356E+02 + 29 0.1661675458E+03 -0.1678597721E+04 0.1900087012E+02 + 29 0.1663608156E+03 -0.1678061394E+04 0.1900937381E+02 + 29 0.1662579276E+03 -0.1678577039E+04 0.1899557305E+02 + 29 0.1661758087E+03 -0.1678734768E+04 0.1899525617E+02 + 29 0.1663239047E+03 -0.1678597658E+04 0.1899843529E+02 + 29 0.1663091631E+03 -0.1678529682E+04 0.1900163194E+02 + 29 0.1662115340E+03 -0.1678615297E+04 0.1899431151E+02 + 29 0.1662232712E+03 -0.1678528617E+04 0.1900038145E+02 + 29 0.1662240388E+03 -0.1678451086E+04 0.1900394105E+02 + 29 0.1662030419E+03 -0.1678583441E+04 0.1899744778E+02 + 29 0.1662115523E+03 -0.1678471548E+04 0.1899779011E+02 + 29 0.1662811342E+03 -0.1678262194E+04 0.1900287238E+02 + 29 0.1662070855E+03 -0.1678767277E+04 0.1899733525E+02 + 29 0.1662529191E+03 -0.1678485943E+04 0.1900023213E+02 + 29 0.1662415482E+03 -0.1678332930E+04 0.1900208527E+02 + 29 0.1661572395E+03 -0.1679051301E+04 0.1899352583E+02 + 29 0.1662636026E+03 -0.1677965385E+04 0.1900375691E+02 + 29 0.1662795947E+03 -0.1678399585E+04 0.1899925620E+02 + 29 0.1664018582E+03 -0.1678269072E+04 0.1900134674E+02 + 29 0.1663579798E+03 -0.1677967199E+04 0.1900514160E+02 + 29 0.1663258436E+03 -0.1678259577E+04 0.1899999839E+02 + 29 0.1662555787E+03 -0.1678291106E+04 0.1900097046E+02 + 29 0.1661924973E+03 -0.1678420787E+04 0.1899990533E+02 + 29 0.1663010168E+03 -0.1678032970E+04 0.1900404817E+02 + 29 0.1662647916E+03 -0.1678244807E+04 0.1900051172E+02 + 29 0.1661756568E+03 -0.1678514854E+04 0.1899834522E+02 + 29 0.1662625896E+03 -0.1678680074E+04 0.1899866816E+02 + 29 0.1662018479E+03 -0.1678348894E+04 0.1900243203E+02 + 29 0.1662373944E+03 -0.1678380278E+04 0.1899970429E+02 + 29 0.1662216114E+03 -0.1678695639E+04 0.1899552887E+02 + 29 0.1662622079E+03 -0.1678151138E+04 0.1900618629E+02 + 29 0.1662418904E+03 -0.1678735081E+04 0.1899657270E+02 + 29 0.1662872896E+03 -0.1678268785E+04 0.1900124886E+02 + 29 0.1662363089E+03 -0.1678556023E+04 0.1899672562E+02 + 29 0.1662795758E+03 -0.1677851514E+04 0.1900700579E+02 + 29 0.1662311178E+03 -0.1678296375E+04 0.1899903180E+02 + 29 0.1662352481E+03 -0.1678410684E+04 0.1899967796E+02 + 29 0.1662597125E+03 -0.1677977402E+04 0.1900545292E+02 + 29 0.1662820826E+03 -0.1678588551E+04 0.1899853077E+02 + 29 0.1661818071E+03 -0.1678496097E+04 0.1899757470E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7200000000E+02, Etot,Ep,Ek (eV) = -0.3576734678E+06 -0.3576761388E+06 0.2671010979E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7200000000E+02 0.28700E+03 0.50000E+03 0.44913E+03 0.10000E+03 0.32337E+05 + TOTAL MOMENTUM + 0.13913E+01 -0.12916E+01 0.58537E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9037459972E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718500E+03 -0.237229E+01 0.266282E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.237226E+01 0.719668E+03 -0.255347E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.266288E+00 -0.255336E+00 0.719241E+03 + Pressure Internal(Hartree/bohr^3) + -0.4577486668E-02 0.1511352727E-04 -0.1696474172E-05 + 0.1511352727E-04 -0.4584928785E-02 0.1626755158E-05 + -0.1696474172E-05 0.1626755158E-05 -0.4582210181E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998533788221848 0.997649476755083 0.997994682231585 1 1 1 + 29 0.153407610629879 0.171387940776884 0.981040991551087 1 1 1 + 29 0.157156157895498 0.983272210875246 0.242026290162301 1 1 1 + 29 0.008438494931811 0.168135219822667 0.262875177174278 1 1 1 + 29 0.971652924089649 0.999030016648334 0.475522092378577 1 1 1 + 29 0.163772698193524 0.150549163952322 0.504663357098107 1 1 1 + 29 0.178293113313319 0.989450766761558 0.736862980948945 1 1 1 + 29 0.002519770756163 0.158671281300088 0.729325796041573 1 1 1 + 29 0.992154379405521 0.312625814082445 0.021815217198992 1 1 1 + 29 0.146721345365934 0.478762506911279 0.025977688791774 1 1 1 + 29 0.169047638085860 0.336597455986659 0.295197235600171 1 1 1 + 29 0.008598805273700 0.515042235635573 0.269964597405600 1 1 1 + 29 0.000366083742033 0.332781458155597 0.505788509621822 1 1 1 + 29 0.162982681541382 0.501006439758983 0.537031489987047 1 1 1 + 29 0.193329496616534 0.329297289246097 0.736386413802455 1 1 1 + 29 0.989881021027446 0.487874994244835 0.768009662365647 1 1 1 + 29 0.991218687066404 0.682375943380827 0.996205514577384 1 1 1 + 29 0.162020576266463 0.827119748757344 0.993877479549985 1 1 1 + 29 0.177469623603965 0.668637564300562 0.284869381702825 1 1 1 + 29 0.998799696681903 0.821131505831333 0.269256817765862 1 1 1 + 29 0.997573779994722 0.657798391990656 0.528670790174213 1 1 1 + 29 0.185925323044680 0.828289135831804 0.510686176602019 1 1 1 + 29 0.152898950750689 0.648767299405719 0.777518136901529 1 1 1 + 29 0.000678289032980 0.853732445735500 0.722780803423289 1 1 1 + 29 0.335300629315993 0.015533486004139 0.021982361475975 1 1 1 + 29 0.507863050637401 0.158007327912661 0.964142929153161 1 1 1 + 29 0.507421638782423 0.001973510248587 0.238439079712689 1 1 1 + 29 0.323109740626810 0.163654901054225 0.278332929540614 1 1 1 + 29 0.348223038065187 0.011305180001699 0.493427379577284 1 1 1 + 29 0.514187823107477 0.178866157750218 0.494884779070568 1 1 1 + 29 0.518440785987236 0.996356395155866 0.713285697748259 1 1 1 + 29 0.345777872304578 0.154999386124260 0.742533567361955 1 1 1 + 29 0.325941511028939 0.311493063539003 0.024511710613105 1 1 1 + 29 0.500908538102677 0.494642546781308 0.020945762993928 1 1 1 + 29 0.506588053050389 0.326009461883731 0.219356092013640 1 1 1 + 29 0.330791816559587 0.503231865167017 0.259525169584985 1 1 1 + 29 0.350921226662358 0.336353701586403 0.500342149771595 1 1 1 + 29 0.493792061849898 0.491724410232619 0.509427902815453 1 1 1 + 29 0.503571402176854 0.338534960481452 0.781997931030584 1 1 1 + 29 0.333015553100600 0.493160534305624 0.808823204889605 1 1 1 + 29 0.338702050405946 0.679181022400337 0.038146179029203 1 1 1 + 29 0.509937938175435 0.827693871615184 0.021188409789058 1 1 1 + 29 0.496992737122131 0.667185393449849 0.281734186818332 1 1 1 + 29 0.334746230022690 0.845526755174928 0.265063149732859 1 1 1 + 29 0.339119107435129 0.651432412408985 0.543469434826909 1 1 1 + 29 0.500854768102984 0.835471101651247 0.500776308190594 1 1 1 + 29 0.494464373242071 0.657966132189258 0.783179746639268 1 1 1 + 29 0.353061154464170 0.835281886342050 0.773616989137892 1 1 1 + 29 0.661409681000763 0.002652370065376 0.975556631703910 1 1 1 + 29 0.838900917129104 0.154957092259366 0.998963472450548 1 1 1 + 29 0.815259660984618 0.011325959195818 0.230944379001504 1 1 1 + 29 0.650622817924912 0.163616175362502 0.233662656700503 1 1 1 + 29 0.679009866883125 0.010540503781904 0.485970679915636 1 1 1 + 29 0.822948600247833 0.179460683475877 0.503572406689861 1 1 1 + 29 0.820612064534207 0.991437886161799 0.738342890205850 1 1 1 + 29 0.681872049208549 0.183692715395724 0.752368357153125 1 1 1 + 29 0.682904073998314 0.335213778271985 0.994917273517945 1 1 1 + 29 0.851784199643209 0.498949728308417 0.030647410962685 1 1 1 + 29 0.814230679970950 0.320143641139724 0.257287926716631 1 1 1 + 29 0.660039671670994 0.508733065799337 0.236249488304001 1 1 1 + 29 0.662999187800759 0.350716431972416 0.515488125653543 1 1 1 + 29 0.836787912955817 0.493259598102031 0.470949453418625 1 1 1 + 29 0.833976357676102 0.341596035975426 0.758272715632065 1 1 1 + 29 0.669783615800768 0.515180807197663 0.739224354984694 1 1 1 + 29 0.676188303041566 0.663813460413016 0.988431079784648 1 1 1 + 29 0.828657250248431 0.846244758844563 0.019131174294881 1 1 1 + 29 0.826831754431330 0.673890053706099 0.237446962451564 1 1 1 + 29 0.666217094851040 0.837876894855248 0.272112097121440 1 1 1 + 29 0.675350355783206 0.659237920043551 0.491815730469748 1 1 1 + 29 0.832592212564302 0.818654127716434 0.498089109032936 1 1 1 + 29 0.834867888935892 0.675302031083039 0.766807690643634 1 1 1 + 29 0.663019443698256 0.827584879987355 0.754780448542915 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001466211778153 -0.002350523244917 -0.002005317768416 1 1 1 + 29 0.153407610629878 0.171387940776884 -0.018959008448912 1 1 1 + 29 0.157156157895499 -0.016727789124755 0.242026290162300 1 1 1 + 29 0.008438494931812 0.168135219822666 0.262875177174279 1 1 1 + 29 -0.028347075910351 -0.000969983351667 0.475522092378576 1 1 1 + 29 0.163772698193524 0.150549163952322 0.504663357098109 1 1 1 + 29 0.178293113313319 -0.010549233238443 0.736862980948946 1 1 1 + 29 0.002519770756163 0.158671281300088 0.729325796041573 1 1 1 + 29 -0.007845620594479 0.312625814082446 0.021815217198992 1 1 1 + 29 0.146721345365934 0.478762506911280 0.025977688791774 1 1 1 + 29 0.169047638085860 0.336597455986659 0.295197235600171 1 1 1 + 29 0.008598805273701 0.515042235635573 0.269964597405601 1 1 1 + 29 0.000366083742033 0.332781458155597 0.505788509621822 1 1 1 + 29 0.162982681541382 0.501006439758983 0.537031489987047 1 1 1 + 29 0.193329496616534 0.329297289246096 0.736386413802455 1 1 1 + 29 -0.010118978972554 0.487874994244834 0.768009662365649 1 1 1 + 29 -0.008781312933596 0.682375943380826 -0.003794485422616 1 1 1 + 29 0.162020576266464 0.827119748757343 -0.006122520450015 1 1 1 + 29 0.177469623603965 0.668637564300562 0.284869381702826 1 1 1 + 29 -0.001200303318097 0.821131505831333 0.269256817765862 1 1 1 + 29 -0.002426220005278 0.657798391990656 0.528670790174213 1 1 1 + 29 0.185925323044680 0.828289135831803 0.510686176602019 1 1 1 + 29 0.152898950750688 0.648767299405719 0.777518136901529 1 1 1 + 29 0.000678289032980 0.853732445735499 0.722780803423289 1 1 1 + 29 0.335300629315993 0.015533486004139 0.021982361475975 1 1 1 + 29 0.507863050637401 0.158007327912661 -0.035857070846839 1 1 1 + 29 0.507421638782422 0.001973510248586 0.238439079712689 1 1 1 + 29 0.323109740626810 0.163654901054225 0.278332929540613 1 1 1 + 29 0.348223038065186 0.011305180001699 0.493427379577284 1 1 1 + 29 0.514187823107478 0.178866157750218 0.494884779070569 1 1 1 + 29 0.518440785987236 -0.003643604844134 0.713285697748260 1 1 1 + 29 0.345777872304578 0.154999386124260 0.742533567361955 1 1 1 + 29 0.325941511028940 0.311493063539003 0.024511710613106 1 1 1 + 29 0.500908538102677 0.494642546781307 0.020945762993928 1 1 1 + 29 0.506588053050389 0.326009461883731 0.219356092013640 1 1 1 + 29 0.330791816559587 0.503231865167016 0.259525169584984 1 1 1 + 29 0.350921226662358 0.336353701586402 0.500342149771596 1 1 1 + 29 0.493792061849898 0.491724410232619 0.509427902815453 1 1 1 + 29 0.503571402176854 0.338534960481452 0.781997931030585 1 1 1 + 29 0.333015553100600 0.493160534305624 0.808823204889605 1 1 1 + 29 0.338702050405945 0.679181022400338 0.038146179029203 1 1 1 + 29 0.509937938175435 0.827693871615184 0.021188409789058 1 1 1 + 29 0.496992737122131 0.667185393449849 0.281734186818332 1 1 1 + 29 0.334746230022691 0.845526755174929 0.265063149732859 1 1 1 + 29 0.339119107435129 0.651432412408985 0.543469434826909 1 1 1 + 29 0.500854768102985 0.835471101651248 0.500776308190594 1 1 1 + 29 0.494464373242072 0.657966132189258 0.783179746639267 1 1 1 + 29 0.353061154464170 0.835281886342050 0.773616989137892 1 1 1 + 29 0.661409681000763 0.002652370065375 -0.024443368296091 1 1 1 + 29 0.838900917129104 0.154957092259366 -0.001036527549452 1 1 1 + 29 0.815259660984619 0.011325959195819 0.230944379001504 1 1 1 + 29 0.650622817924912 0.163616175362501 0.233662656700503 1 1 1 + 29 0.679009866883124 0.010540503781904 0.485970679915637 1 1 1 + 29 0.822948600247833 0.179460683475877 0.503572406689862 1 1 1 + 29 0.820612064534208 -0.008562113838201 0.738342890205850 1 1 1 + 29 0.681872049208549 0.183692715395724 0.752368357153125 1 1 1 + 29 0.682904073998316 0.335213778271986 -0.005082726482056 1 1 1 + 29 0.851784199643209 0.498949728308417 0.030647410962684 1 1 1 + 29 0.814230679970950 0.320143641139725 0.257287926716630 1 1 1 + 29 0.660039671670993 0.508733065799337 0.236249488304001 1 1 1 + 29 0.662999187800759 0.350716431972416 0.515488125653543 1 1 1 + 29 0.836787912955816 0.493259598102030 0.470949453418625 1 1 1 + 29 0.833976357676102 0.341596035975426 0.758272715632066 1 1 1 + 29 0.669783615800769 0.515180807197664 0.739224354984695 1 1 1 + 29 0.676188303041566 0.663813460413017 -0.011568920215351 1 1 1 + 29 0.828657250248431 0.846244758844562 0.019131174294881 1 1 1 + 29 0.826831754431330 0.673890053706099 0.237446962451564 1 1 1 + 29 0.666217094851039 0.837876894855248 0.272112097121439 1 1 1 + 29 0.675350355783205 0.659237920043550 0.491815730469748 1 1 1 + 29 0.832592212564301 0.818654127716435 0.498089109032936 1 1 1 + 29 0.834867888935893 0.675302031083039 0.766807690643634 1 1 1 + 29 0.663019443698257 0.827584879987355 0.754780448542914 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.183738022772458 0.080664717274770 0.071309199836927 + 29 -0.751257270096389 0.869301363056459 -0.412149252270487 + 29 -0.154991541486791 -0.798582923800591 -0.599415763740237 + 29 0.528510583260776 0.384995732697402 0.216777422043017 + 29 -0.716984606017526 -0.291536487400148 -0.174876289534270 + 29 -0.056426834372820 -0.204335148621250 -0.133595756231217 + 29 0.025261510548758 -0.542752450658507 -0.825942459609538 + 29 0.643278785109690 0.069378015678447 -0.572849394406130 + 29 0.099965915625477 -1.106627555265776 0.528405518006776 + 29 -0.837902030628988 -0.417641358173988 0.586718259366732 + 29 -0.047044572604772 0.113227589372786 0.822216168558889 + 29 0.008221092676424 0.389066727787635 0.064432071189575 + 29 0.199113928348201 -0.057171715142002 -0.193971318058080 + 29 -0.486799403867731 0.106697128092433 0.753314738804482 + 29 1.162759051780558 0.510353657842872 -0.445107412911879 + 29 -0.468266390639152 -0.376325084580152 0.140608774974372 + 29 -0.311770924161864 0.511691836499138 -0.443587615955211 + 29 -0.343088926850212 -0.338382966496459 -0.097755094172498 + 29 0.310325733104515 0.060084130933763 0.528979279663229 + 29 -0.340065777399471 -0.100083150447183 0.310462139839710 + 29 -0.075588549310596 -0.533597460500225 0.313835443965267 + 29 0.434215343523395 -0.120396849573378 -0.480899234327499 + 29 -0.942603422490888 -0.686504347558156 -0.086205036093634 + 29 -0.152794926958310 0.998820543746240 -0.814112760035913 + 29 0.401370158984405 0.575167914579096 0.714338424249646 + 29 0.280272002619072 -0.237074090188086 -1.039523832805903 + 29 0.367794506856673 -0.044131325817540 -0.551850447540653 + 29 -0.484381573354806 -0.341840012925440 0.934712937325753 + 29 0.373762368163552 1.059506257113092 -0.347581901246667 + 29 0.221633585672593 0.197801603434546 -0.381558557291728 + 29 0.436164357672053 -0.662288418825029 -1.003423814712535 + 29 0.477148767024254 -0.530342707410936 -0.086719036664111 + 29 -0.016700902719634 -0.481349887854038 0.373235226106284 + 29 0.051502865180282 -0.807474557336038 0.258753488644641 + 29 0.306493997432670 -0.039424305564328 -1.015975584106957 + 29 0.020738824327012 0.457056739496198 0.082013548249419 + 29 0.384654350567626 0.372982318583787 -0.200476147562590 + 29 -0.638114239966794 -0.678973014985027 -0.074524893151914 + 29 0.193265140285354 -0.065514230875718 0.915837490895461 + 29 0.337698144274460 -0.535850903503536 0.604090408371012 + 29 0.484038814040223 0.638676953997199 0.767826898186397 + 29 0.080708830508002 -0.229761002779661 0.139626751066625 + 29 0.031638702790611 -0.013332873998641 0.568734862855605 + 29 -0.311634128675239 0.418098036489345 0.531032742257347 + 29 0.453605996502607 -0.535409912357249 0.305291407339588 + 29 -0.025766832702632 0.517026761319851 -0.093135704618973 + 29 -0.400925235210786 -0.202609984052333 0.521351982278733 + 29 0.692807555068996 -0.172150200157405 0.226555258214326 + 29 -0.151967981039798 0.273464942644723 -0.477020110633926 + 29 0.255599375013012 -0.600087344447454 0.522596737327417 + 29 -0.934321385868869 0.230528632708722 -0.644756885967435 + 29 -1.006096339463038 -0.339875719730564 0.216871090300701 + 29 0.593550019783542 0.394465234672265 -0.381489417802963 + 29 -0.616848303851457 0.351435969528705 0.182563808607462 + 29 -0.635517485604862 -0.524590984114163 -0.335083787200399 + 29 0.823809101362109 0.936027808385966 0.272797964324081 + 29 0.587870197259523 -0.457793787190246 -0.249857384834669 + 29 0.681644367835202 0.230654916960982 0.418202298417778 + 29 -0.841613882740193 -0.395355997367252 0.325455801284138 + 29 -0.561211752497037 0.693049813608240 -0.669898209516374 + 29 0.018617934357850 0.478824802448669 0.508094458978323 + 29 0.266466246502678 -0.414579864192421 -0.860228512583397 + 29 -0.328372359722785 0.145376554673054 0.309990328837379 + 29 -0.191127469861055 0.816398296153881 -0.690589325209197 + 29 0.515588301423644 -0.090497354456542 -0.851706564010825 + 29 0.028992219101364 0.437750644228067 0.782908623092964 + 29 -0.355421469923119 0.466399982567670 -0.530593666612777 + 29 0.050055349756269 0.357260400581320 0.707852701754912 + 29 0.531697634673289 -0.263876520014156 -0.534867593487815 + 29 0.295100022784879 -0.603766278864947 -0.289966901982139 + 29 -0.256190370222723 0.295168771588001 0.536507525427527 + 29 -0.021859807950280 0.346390915527948 0.490074744689058 + Velocity (bohr/fs) + 29 0.002838273379669 -0.000580243985881 -0.004489618385294 + 29 0.002150870715492 -0.009735742786390 0.000111445424402 + 29 0.001566987501819 0.001124384825354 0.001405310463952 + 29 -0.004380275530670 0.000972587081659 -0.001679155456875 + 29 -0.003794880600087 0.001290926984604 -0.000972973241383 + 29 0.002455711838411 -0.003331998181806 0.004993920288320 + 29 0.001555611510911 0.001196476507951 0.006127963240008 + 29 -0.006366450872209 -0.005249381489303 0.002587267096981 + 29 -0.003974277957192 0.002850127737597 0.001744740452804 + 29 0.002729318916755 -0.001842488952054 -0.001939982398136 + 29 -0.003739953068081 0.000821799265476 0.002321673551694 + 29 0.001074210290836 0.000158252858963 0.004223629956398 + 29 -0.002335834327613 -0.001220455062550 -0.001398185198517 + 29 0.004688507695663 0.002755817728569 0.001507036216352 + 29 -0.001150474149091 -0.007349527691320 0.001998080758624 + 29 0.003719399583854 0.002712515700685 0.004268316584787 + 29 -0.001433639945931 -0.001187512715226 0.004886478890244 + 29 0.003366227382948 0.003278525832012 0.000258990724801 + 29 0.000218161671402 0.001094952327509 0.001908305598445 + 29 0.005717740930274 -0.004071120142346 0.000093732510847 + 29 0.001138995840936 0.001658134806939 0.003810992826934 + 29 0.000135540040730 -0.002402790789160 0.008805962933372 + 29 0.006267445409372 -0.001381186385490 0.004818291181631 + 29 0.003465354924945 -0.001413220563208 0.002582171857616 + 29 -0.004695412733373 -0.002256930544313 -0.000254394671758 + 29 -0.002967144652033 0.002023841453292 0.002276056927626 + 29 -0.003876804627593 0.006276231826625 0.004906457126179 + 29 0.003568614388176 -0.001040484964873 -0.001759624220745 + 29 0.002468324950948 -0.002574470117398 -0.000169483014610 + 29 -0.001089586131705 0.001442856022243 0.004384266068547 + 29 0.000890608628018 0.007434441127818 0.000689271540246 + 29 0.000464394808435 0.003346925060753 -0.003551550674160 + 29 0.000711693398495 -0.000649069607670 -0.000125992551912 + 29 -0.001600846905512 0.006720416869974 0.000125697120870 + 29 -0.002023879843254 -0.003110404365131 0.003905669211414 + 29 -0.000838379808403 -0.002676803311567 -0.001503701803637 + 29 0.002099790380795 -0.007174786136030 0.004501884404194 + 29 0.006238899087260 0.007651975373846 -0.000227700228981 + 29 -0.002947485429095 -0.000841786049357 0.002025484178461 + 29 -0.006073262483257 0.002342533434822 0.009739277288358 + 29 -0.005995439613668 -0.002644382141769 0.001320401771484 + 29 0.001745542165872 -0.001391760020741 -0.000023024043741 + 29 0.002363299882683 -0.000454325552896 0.004004792674547 + 29 0.001940589862902 0.000372620103459 -0.005114059207718 + 29 -0.004645379324164 0.000998301380000 0.008054201292686 + 29 0.003789871119585 -0.006925567974874 0.002957950886315 + 29 0.005402318045076 0.001157060481024 0.002730687417026 + 29 -0.001266863559686 0.001404234216001 0.004212284833073 + 29 0.003124944167101 -0.001745267640666 0.000942912756420 + 29 0.001069478962736 0.000931095516927 -0.008097624863832 + 29 0.000804886478894 0.000859526179101 0.004793733230752 + 29 0.005603109239845 0.000800824468158 -0.005672291902268 + 29 -0.001595506066546 -0.000820212805298 0.000522559715143 + 29 0.001155458635283 0.004036338601041 -0.000483987530555 + 29 0.004632424140954 0.005340978039835 0.001041307512450 + 29 0.001197787679145 -0.004128223527205 -0.006223783486764 + 29 -0.000517429931863 0.008279719733958 -0.000170838093024 + 29 -0.001750284567479 -0.001167595077204 0.004191718033675 + 29 0.002596694845409 0.000454047864339 0.003485397006627 + 29 0.005614117922960 -0.003462277631719 0.004281851331280 + 29 0.003282099956413 0.000967114358290 -0.004607539075947 + 29 -0.003286484451074 -0.000146444144867 -0.000643041724533 + 29 -0.000859105002611 -0.001958379043748 -0.001314028057907 + 29 0.004231815339389 -0.002415211366787 0.006407072887313 + 29 -0.004622826119908 -0.000179461662487 0.006970300510411 + 29 -0.003900545241741 0.002078052529841 -0.004445016625739 + 29 0.000502709535656 -0.005340775272465 0.000574709702884 + 29 0.003818242273846 -0.005188250398353 -0.000913166984778 + 29 -0.004660557953183 0.002520001050057 0.002238752583132 + 29 -0.007860663219024 0.002487212966471 0.002278045434488 + 29 0.004912778814546 -0.000552859727169 -0.003089345102689 + 29 -0.002542060842381 -0.010286684771383 -0.006779239105179 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459084E+06 + 29 0.1661770452E+03 -0.1678812364E+04 0.1899658349E+02 + 29 0.1662471875E+03 -0.1678837018E+04 0.1899873542E+02 + 29 0.1661925741E+03 -0.1678737543E+04 0.1899883716E+02 + 29 0.1662093389E+03 -0.1678409864E+04 0.1900199116E+02 + 29 0.1662409375E+03 -0.1678519117E+04 0.1900126369E+02 + 29 0.1662743648E+03 -0.1678166764E+04 0.1900417672E+02 + 29 0.1662036618E+03 -0.1678575022E+04 0.1900429919E+02 + 29 0.1662054258E+03 -0.1679108860E+04 0.1899167385E+02 + 29 0.1663188913E+03 -0.1678608219E+04 0.1900036116E+02 + 29 0.1662188731E+03 -0.1679249961E+04 0.1899395863E+02 + 29 0.1662206279E+03 -0.1678356127E+04 0.1900252483E+02 + 29 0.1663113757E+03 -0.1678498843E+04 0.1900228248E+02 + 29 0.1661845243E+03 -0.1678436199E+04 0.1899944038E+02 + 29 0.1662969414E+03 -0.1678191514E+04 0.1900417514E+02 + 29 0.1662808922E+03 -0.1678891001E+04 0.1899635177E+02 + 29 0.1662483675E+03 -0.1678399065E+04 0.1900213121E+02 + 29 0.1662906513E+03 -0.1678484863E+04 0.1900104232E+02 + 29 0.1661430436E+03 -0.1678691528E+04 0.1900244639E+02 + 29 0.1662221237E+03 -0.1678737007E+04 0.1899687230E+02 + 29 0.1662177978E+03 -0.1678726736E+04 0.1899489327E+02 + 29 0.1662239199E+03 -0.1678466925E+04 0.1899920296E+02 + 29 0.1662730841E+03 -0.1678975101E+04 0.1899544341E+02 + 29 0.1662523563E+03 -0.1678781844E+04 0.1900028957E+02 + 29 0.1662175888E+03 -0.1678622301E+04 0.1899899986E+02 + 29 0.1661957357E+03 -0.1679207917E+04 0.1899160037E+02 + 29 0.1663207510E+03 -0.1678076334E+04 0.1900613265E+02 + 29 0.1662404889E+03 -0.1678279131E+04 0.1899860220E+02 + 29 0.1663423651E+03 -0.1678583081E+04 0.1900010071E+02 + 29 0.1663489335E+03 -0.1677939137E+04 0.1900821862E+02 + 29 0.1661658253E+03 -0.1678654871E+04 0.1899508086E+02 + 29 0.1663028065E+03 -0.1678214896E+04 0.1900284411E+02 + 29 0.1661929534E+03 -0.1678393943E+04 0.1900150673E+02 + 29 0.1661685053E+03 -0.1678594039E+04 0.1900092797E+02 + 29 0.1663563547E+03 -0.1678054719E+04 0.1900924332E+02 + 29 0.1662541521E+03 -0.1678571775E+04 0.1899547124E+02 + 29 0.1661743013E+03 -0.1678741720E+04 0.1899519510E+02 + 29 0.1663190283E+03 -0.1678600075E+04 0.1899843410E+02 + 29 0.1663019295E+03 -0.1678536154E+04 0.1900147276E+02 + 29 0.1662105931E+03 -0.1678629723E+04 0.1899429777E+02 + 29 0.1662237767E+03 -0.1678505348E+04 0.1900034636E+02 + 29 0.1662234265E+03 -0.1678460085E+04 0.1900403353E+02 + 29 0.1662014184E+03 -0.1678592687E+04 0.1899742610E+02 + 29 0.1662122528E+03 -0.1678471175E+04 0.1899785530E+02 + 29 0.1662778574E+03 -0.1678260264E+04 0.1900278936E+02 + 29 0.1662069696E+03 -0.1678776512E+04 0.1899743243E+02 + 29 0.1662502589E+03 -0.1678496732E+04 0.1900022594E+02 + 29 0.1662423598E+03 -0.1678333064E+04 0.1900215499E+02 + 29 0.1661566872E+03 -0.1679051662E+04 0.1899352770E+02 + 29 0.1662594853E+03 -0.1677973495E+04 0.1900376426E+02 + 29 0.1662775184E+03 -0.1678400513E+04 0.1899928563E+02 + 29 0.1663984998E+03 -0.1678252015E+04 0.1900123015E+02 + 29 0.1663540800E+03 -0.1677951743E+04 0.1900493387E+02 + 29 0.1663239406E+03 -0.1678262246E+04 0.1899992401E+02 + 29 0.1662610866E+03 -0.1678292864E+04 0.1900116040E+02 + 29 0.1661915157E+03 -0.1678415007E+04 0.1899991779E+02 + 29 0.1662982033E+03 -0.1678024553E+04 0.1900388342E+02 + 29 0.1662599659E+03 -0.1678253972E+04 0.1900043554E+02 + 29 0.1661778371E+03 -0.1678510497E+04 0.1899842569E+02 + 29 0.1662655820E+03 -0.1678655797E+04 0.1899867550E+02 + 29 0.1662017021E+03 -0.1678340205E+04 0.1900248664E+02 + 29 0.1662370303E+03 -0.1678361478E+04 0.1899958687E+02 + 29 0.1662233927E+03 -0.1678691574E+04 0.1899551420E+02 + 29 0.1662609485E+03 -0.1678148425E+04 0.1900617825E+02 + 29 0.1662389051E+03 -0.1678733503E+04 0.1899646758E+02 + 29 0.1662849022E+03 -0.1678267129E+04 0.1900119726E+02 + 29 0.1662333271E+03 -0.1678562378E+04 0.1899662378E+02 + 29 0.1662786094E+03 -0.1677852068E+04 0.1900698130E+02 + 29 0.1662312150E+03 -0.1678291129E+04 0.1899902982E+02 + 29 0.1662361176E+03 -0.1678396793E+04 0.1899980627E+02 + 29 0.1662567357E+03 -0.1677985770E+04 0.1900544101E+02 + 29 0.1662793756E+03 -0.1678599998E+04 0.1899857042E+02 + 29 0.1661783245E+03 -0.1678494662E+04 0.1899754351E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7300000000E+02, Etot,Ep,Ek (eV) = -0.3576729283E+06 -0.3576762463E+06 0.3317975940E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7300000000E+02 0.35651E+03 0.50000E+03 0.44786E+03 0.10000E+03 0.32694E+05 + TOTAL MOMENTUM + 0.15228E+01 -0.14127E+01 0.64085E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9391497174E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718744E+03 -0.225980E+01 0.238926E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.225979E+01 0.719958E+03 -0.261589E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.238903E+00 -0.261629E+00 0.719537E+03 + Pressure Internal(Hartree/bohr^3) + -0.4579041462E-02 0.1439692339E-04 -0.1522098894E-05 + 0.1439692339E-04 -0.4586775177E-02 0.1666685131E-05 + -0.1522098894E-05 0.1666685131E-05 -0.4584092321E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998679572353260 0.997619372091732 0.997651076394627 1 1 1 + 29 0.153522364115156 0.170886206802413 0.981053822533417 1 1 1 + 29 0.157237018345317 0.983335035363823 0.242139892609512 1 1 1 + 29 0.008211796169711 0.168182045074504 0.262744672924552 1 1 1 + 29 0.971464732235709 0.999097776698424 0.475449622493457 1 1 1 + 29 0.163898115956488 0.150380955568416 0.505046127822746 1 1 1 + 29 0.178372134962463 0.989515473749997 0.737339612376794 1 1 1 + 29 0.002191151239377 0.158403543721957 0.729529382409989 1 1 1 + 29 0.991951345233437 0.312778651019812 0.021942918804258 1 1 1 + 29 0.146866153878267 0.478671621970163 0.025823388190109 1 1 1 + 29 0.168857561025403 0.336638503592128 0.295365916026253 1 1 1 + 29 0.008653437249264 0.515047573637407 0.270286467654271 1 1 1 + 29 0.000245771979104 0.332719722744872 0.505683767764534 1 1 1 + 29 0.163224781315185 0.501145996364493 0.537138681303109 1 1 1 + 29 0.193262798971585 0.328919548925662 0.736543666801785 1 1 1 + 29 0.990073652751068 0.488015721717479 0.768334146694081 1 1 1 + 29 0.991147877315477 0.682311909806648 0.996583329734484 1 1 1 + 29 0.162194352781483 0.827289027387821 0.993898282565780 1 1 1 + 29 0.177478561893839 0.668692889853453 0.285009568261298 1 1 1 + 29 0.999093170645969 0.820924939270979 0.269260721498235 1 1 1 + 29 0.997632295959744 0.657886538619711 0.528958534293240 1 1 1 + 29 0.185929189202713 0.828167648016880 0.511363701818503 1 1 1 + 29 0.153224621495991 0.648701778824225 0.777886998611240 1 1 1 + 29 0.000855782456535 0.853653516959082 0.722986529658809 1 1 1 + 29 0.335058774989754 0.015414563414593 0.021955446286561 1 1 1 + 29 0.507710030910581 0.158112020988693 0.964327641139943 1 1 1 + 29 0.507221695477872 0.002293349668881 0.238819555380730 1 1 1 + 29 0.323294808297659 0.163604317455533 0.278188754583058 1 1 1 + 29 0.348346091753623 0.011166706438302 0.493418080109119 1 1 1 + 29 0.514130802070409 0.178938233137505 0.495223591575856 1 1 1 + 29 0.518483080036953 0.996739520270482 0.713348853403345 1 1 1 + 29 0.345798180856290 0.155173488489730 0.742263255359419 1 1 1 + 29 0.325977860962358 0.311463382314084 0.024498176616608 1 1 1 + 29 0.500826677020942 0.494990334585489 0.020952649786619 1 1 1 + 29 0.506482872903535 0.325851382704879 0.219665005644523 1 1 1 + 29 0.330748988640729 0.503092391693510 0.259409476815673 1 1 1 + 29 0.351025441667693 0.335985817553769 0.500688046282654 1 1 1 + 29 0.494114151450883 0.492118726889495 0.509411295234818 1 1 1 + 29 0.503419991342849 0.338492561895300 0.782143011025503 1 1 1 + 29 0.332703995622960 0.493283540295331 0.809560631358565 1 1 1 + 29 0.338393432340823 0.679041930341936 0.038238965526681 1 1 1 + 29 0.510026241964311 0.827624620927867 0.021185187915737 1 1 1 + 29 0.497112834659029 0.667162356324412 0.282034058925191 1 1 1 + 29 0.334847205689637 0.845542804013558 0.264667038347558 1 1 1 + 29 0.338879435342444 0.651486978736384 0.544081309296571 1 1 1 + 29 0.501047895372182 0.835114899031949 0.501003174077967 1 1 1 + 29 0.494742213916569 0.658026455492446 0.783382815920844 1 1 1 + 29 0.352991815373768 0.835354580720215 0.773936293583986 1 1 1 + 29 0.661569837896555 0.002561605235444 0.975633639281493 1 1 1 + 29 0.838953579511505 0.155008689025186 0.998339603753291 1 1 1 + 29 0.815307167961957 0.011368107810286 0.231317220157494 1 1 1 + 29 0.650915110160149 0.163659321465473 0.233227207910401 1 1 1 + 29 0.678924489806546 0.010495989114369 0.486014585049875 1 1 1 + 29 0.823011736756212 0.179663722773477 0.503533532376157 1 1 1 + 29 0.820852348285637 0.991713468131954 0.738425924081265 1 1 1 + 29 0.681927273220871 0.183476001135649 0.751890206407962 1 1 1 + 29 0.682873622853979 0.335638508568188 0.994906846197051 1 1 1 + 29 0.851690326978302 0.498888672693364 0.030963135899714 1 1 1 + 29 0.814368762360411 0.320169520104549 0.257550684276387 1 1 1 + 29 0.660329415454671 0.508551953665545 0.236583502149259 1 1 1 + 29 0.663166153620635 0.350762322909784 0.515130936098109 1 1 1 + 29 0.836618731706249 0.493255039586484 0.470909363399996 1 1 1 + 29 0.833934914250368 0.341495316470376 0.758169117961793 1 1 1 + 29 0.670000398581899 0.515052140575379 0.739720882357658 1 1 1 + 29 0.675949346020179 0.663804956197843 0.988972307986069 1 1 1 + 29 0.828458465878045 0.846347496103413 0.018783515417888 1 1 1 + 29 0.826859831756102 0.673614888706215 0.237496413063142 1 1 1 + 29 0.666411136675781 0.837610257775790 0.272034941499785 1 1 1 + 29 0.675109365211372 0.659368060541231 0.491992303722338 1 1 1 + 29 0.832189953901086 0.818784974129394 0.498266115857716 1 1 1 + 29 0.835119795111199 0.675271821602158 0.766566143064266 1 1 1 + 29 0.662890176874948 0.827058751022477 0.754257601816923 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001320427646742 -0.002380627908268 -0.002348923605374 1 1 1 + 29 0.153522364115155 0.170886206802414 -0.018946177466582 1 1 1 + 29 0.157237018345318 -0.016664964636177 0.242139892609511 1 1 1 + 29 0.008211796169711 0.168182045074504 0.262744672924552 1 1 1 + 29 -0.028535267764291 -0.000902223301577 0.475449622493456 1 1 1 + 29 0.163898115956488 0.150380955568416 0.505046127822747 1 1 1 + 29 0.178372134962462 -0.010484526250003 0.737339612376795 1 1 1 + 29 0.002191151239377 0.158403543721957 0.729529382409989 1 1 1 + 29 -0.008048654766562 0.312778651019812 0.021942918804258 1 1 1 + 29 0.146866153878267 0.478671621970164 0.025823388190109 1 1 1 + 29 0.168857561025403 0.336638503592128 0.295365916026253 1 1 1 + 29 0.008653437249265 0.515047573637406 0.270286467654271 1 1 1 + 29 0.000245771979103 0.332719722744872 0.505683767764535 1 1 1 + 29 0.163224781315185 0.501145996364493 0.537138681303109 1 1 1 + 29 0.193262798971586 0.328919548925662 0.736543666801785 1 1 1 + 29 -0.009926347248931 0.488015721717478 0.768334146694082 1 1 1 + 29 -0.008852122684523 0.682311909806646 -0.003416670265515 1 1 1 + 29 0.162194352781483 0.827289027387820 -0.006101717434221 1 1 1 + 29 0.177478561893839 0.668692889853453 0.285009568261298 1 1 1 + 29 -0.000906829354031 0.820924939270979 0.269260721498234 1 1 1 + 29 -0.002367704040256 0.657886538619711 0.528958534293240 1 1 1 + 29 0.185929189202714 0.828167648016879 0.511363701818503 1 1 1 + 29 0.153224621495991 0.648701778824225 0.777886998611240 1 1 1 + 29 0.000855782456535 0.853653516959081 0.722986529658808 1 1 1 + 29 0.335058774989754 0.015414563414594 0.021955446286561 1 1 1 + 29 0.507710030910581 0.158112020988693 -0.035672358860056 1 1 1 + 29 0.507221695477871 0.002293349668880 0.238819555380730 1 1 1 + 29 0.323294808297659 0.163604317455533 0.278188754583057 1 1 1 + 29 0.348346091753623 0.011166706438302 0.493418080109119 1 1 1 + 29 0.514130802070410 0.178938233137505 0.495223591575857 1 1 1 + 29 0.518483080036954 -0.003260479729518 0.713348853403346 1 1 1 + 29 0.345798180856290 0.155173488489730 0.742263255359419 1 1 1 + 29 0.325977860962359 0.311463382314084 0.024498176616608 1 1 1 + 29 0.500826677020942 0.494990334585489 0.020952649786620 1 1 1 + 29 0.506482872903535 0.325851382704880 0.219665005644524 1 1 1 + 29 0.330748988640729 0.503092391693509 0.259409476815673 1 1 1 + 29 0.351025441667693 0.335985817553768 0.500688046282654 1 1 1 + 29 0.494114151450883 0.492118726889494 0.509411295234818 1 1 1 + 29 0.503419991342849 0.338492561895300 0.782143011025503 1 1 1 + 29 0.332703995622960 0.493283540295330 0.809560631358566 1 1 1 + 29 0.338393432340822 0.679041930341937 0.038238965526681 1 1 1 + 29 0.510026241964311 0.827624620927867 0.021185187915737 1 1 1 + 29 0.497112834659030 0.667162356324411 0.282034058925191 1 1 1 + 29 0.334847205689638 0.845542804013559 0.264667038347557 1 1 1 + 29 0.338879435342444 0.651486978736383 0.544081309296571 1 1 1 + 29 0.501047895372182 0.835114899031950 0.501003174077967 1 1 1 + 29 0.494742213916569 0.658026455492446 0.783382815920843 1 1 1 + 29 0.352991815373768 0.835354580720214 0.773936293583986 1 1 1 + 29 0.661569837896554 0.002561605235443 -0.024366360718508 1 1 1 + 29 0.838953579511505 0.155008689025186 -0.001660396246708 1 1 1 + 29 0.815307167961957 0.011368107810286 0.231317220157495 1 1 1 + 29 0.650915110160149 0.163659321465472 0.233227207910401 1 1 1 + 29 0.678924489806546 0.010495989114369 0.486014585049876 1 1 1 + 29 0.823011736756212 0.179663722773477 0.503533532376157 1 1 1 + 29 0.820852348285639 -0.008286531868045 0.738425924081266 1 1 1 + 29 0.681927273220871 0.183476001135649 0.751890206407962 1 1 1 + 29 0.682873622853980 0.335638508568189 -0.005093153802950 1 1 1 + 29 0.851690326978303 0.498888672693364 0.030963135899712 1 1 1 + 29 0.814368762360411 0.320169520104550 0.257550684276386 1 1 1 + 29 0.660329415454671 0.508551953665545 0.236583502149259 1 1 1 + 29 0.663166153620635 0.350762322909784 0.515130936098109 1 1 1 + 29 0.836618731706248 0.493255039586482 0.470909363399995 1 1 1 + 29 0.833934914250368 0.341495316470376 0.758169117961794 1 1 1 + 29 0.670000398581900 0.515052140575380 0.739720882357659 1 1 1 + 29 0.675949346020179 0.663804956197844 -0.011027692013929 1 1 1 + 29 0.828458465878045 0.846347496103412 0.018783515417887 1 1 1 + 29 0.826859831756102 0.673614888706215 0.237496413063142 1 1 1 + 29 0.666411136675779 0.837610257775790 0.272034941499785 1 1 1 + 29 0.675109365211371 0.659368060541230 0.491992303722338 1 1 1 + 29 0.832189953901085 0.818784974129394 0.498266115857716 1 1 1 + 29 0.835119795111199 0.675271821602158 0.766566143064266 1 1 1 + 29 0.662890176874949 0.827058751022477 0.754257601816922 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.166713719829564 0.086734295402479 0.048126257754906 + 29 -0.732225326268062 0.830380849575734 -0.417464925586260 + 29 -0.142674383900145 -0.793900543032740 -0.608057980858682 + 29 0.506751830036520 0.392343120587371 0.207909880433126 + 29 -0.731949712334353 -0.273003777866973 -0.179099638126007 + 29 -0.040289416345841 -0.212290363561248 -0.103001997999450 + 29 0.024846275239878 -0.542723909805341 -0.813164042419720 + 29 0.620509959451692 0.053952090918080 -0.558702398074004 + 29 0.066039060709584 -1.086791009743306 0.533732396072583 + 29 -0.817258893305612 -0.411786814691670 0.557529794460676 + 29 -0.070283477916360 0.127346657424055 0.818225209056239 + 29 0.002886353715878 0.386997982874048 0.075231472878387 + 29 0.186545373849100 -0.065817870676728 -0.212838851441660 + 29 -0.470166311226332 0.135806157967509 0.744405906508839 + 29 1.164681688693777 0.475052484184150 -0.436651913093089 + 29 -0.449888788587202 -0.358723868365233 0.150850151377763 + 29 -0.324322133860373 0.504843012998105 -0.425250151574938 + 29 -0.327566850340844 -0.325083126653646 -0.105266885875827 + 29 0.303153538533696 0.062467221450790 0.521687373337806 + 29 -0.305184208155801 -0.116594659191021 0.291929251703699 + 29 -0.079434849938150 -0.528471003337830 0.322566097028154 + 29 0.418823328629979 -0.130104155974740 -0.449389247540549 + 29 -0.916042350423926 -0.698742843875681 -0.090999208382381 + 29 -0.130458085434785 0.992167330602628 -0.796428278073219 + 29 0.380045733183836 0.565401744392791 0.722610391333322 + 29 0.262415581495594 -0.218766574887878 -1.034595170626231 + 29 0.337117004988568 -0.020268944408760 -0.524604151609185 + 29 -0.465709748176201 -0.345425321766477 0.919995823906029 + 29 0.383261887953270 1.061390316132585 -0.354913311492574 + 29 0.193891717563921 0.200307608715972 -0.352743449642220 + 29 0.428776368022612 -0.617680687255766 -1.001069772505647 + 29 0.472883817669396 -0.509446690331228 -0.107242076487124 + 29 -0.003375177226052 -0.473969719646487 0.364655085740658 + 29 0.030934331432327 -0.774705936260351 0.228000481784678 + 29 0.294898320939222 -0.063240540748836 -0.996841718501448 + 29 0.013986929779022 0.455102294024488 0.057048940295278 + 29 0.378418140439021 0.316853832986263 -0.178504825086933 + 29 -0.602478721506423 -0.636381385622334 -0.080083873705130 + 29 0.181481314489292 -0.084997729123900 0.922564531284930 + 29 0.319058131089719 -0.521511814634191 0.623535788170378 + 29 0.452665404419790 0.627672693319809 0.766882339530471 + 29 0.085652933365303 -0.240511799099775 0.126126339749541 + 29 0.058454910685264 -0.008162056484021 0.595810595921436 + 29 -0.301736617222113 0.421998162867170 0.497522883105088 + 29 0.423334580245266 -0.523584953625455 0.321725192161346 + 29 -0.003609044656675 0.484067656693271 -0.094281198926303 + 29 -0.366746478363758 -0.196325556112603 0.536589152512270 + 29 0.670523241997744 -0.169675598800715 0.233948110804179 + 29 -0.127585120207860 0.271829895559156 -0.467637945180698 + 29 0.264657840208917 -0.590498614616790 0.482653166659996 + 29 -0.937497665270068 0.228789848985565 -0.605163306898621 + 29 -0.981033671982192 -0.340410534693983 0.197491515384967 + 29 0.586263646611621 0.388780050034572 -0.376606946724398 + 29 -0.609043209922643 0.378812731864994 0.186089482749440 + 29 -0.611187282364872 -0.489126265702960 -0.326372105691594 + 29 0.846120542938516 0.908227292879865 0.235666095536008 + 29 0.590570935112027 -0.423205894167701 -0.239879398336260 + 29 0.667074832479185 0.225990871532440 0.435595236242625 + 29 -0.838133673449967 -0.388156348598721 0.355222554507650 + 29 -0.518031741582285 0.687178757426747 -0.655566189849459 + 29 0.049153637197032 0.480916803607531 0.479767658767037 + 29 0.243491478020657 -0.429666773000045 -0.875271904553972 + 29 -0.340950145957901 0.129115212236068 0.301064751358379 + 29 -0.187129782086007 0.811028655674517 -0.675098878065480 + 29 0.478403617223296 -0.093011496856192 -0.830031738717845 + 29 0.005569696640682 0.454773544027755 0.761919013852278 + 29 -0.360472354742297 0.426352527745900 -0.542608356444599 + 29 0.073594697541898 0.325354807980096 0.715801325705386 + 29 0.514635885522009 -0.236784927640428 -0.540462953291740 + 29 0.244431782978730 -0.598326430146524 -0.280299034779502 + 29 -0.225110809400058 0.298075354391752 0.503772547488528 + 29 -0.035046302527795 0.287470791720396 0.451927328875444 + Velocity (bohr/fs) + 29 0.003159577143695 -0.000660317276723 -0.004932513744508 + 29 0.002577352203163 -0.010912629634317 0.000246646110379 + 29 0.001760030718514 0.001470085458008 0.001719752226235 + 29 -0.004950427346963 0.000947846398814 -0.001901900925366 + 29 -0.003936365288346 0.001497939343157 -0.001011880747319 + 29 0.002702680948563 -0.003584777995101 0.005502152666961 + 29 0.001695323855176 0.001472821292789 0.006954266097765 + 29 -0.007158934280976 -0.005764774865193 0.003002175490615 + 29 -0.004375392713010 0.003449465215245 0.001750293389591 + 29 0.003236346702081 -0.001892259331178 -0.002295531879512 + 29 -0.004076316889479 0.000863436871255 0.002294942208425 + 29 0.001174217140338 0.000056625540418 0.004602418614884 + 29 -0.002614871453981 -0.001317493570864 -0.001469401204403 + 29 0.005276069865516 0.002980223533155 0.001424642351264 + 29 -0.001609073868151 -0.008193233066025 0.002319689572148 + 29 0.004209402662092 0.003079703257611 0.004628527163195 + 29 -0.001473761312484 -0.001452650379019 0.005479537853856 + 29 0.003785614549449 0.003688531628708 0.000314009328829 + 29 0.000146633804884 0.001180177640561 0.001931063840316 + 29 0.006355885437760 -0.004423901854400 0.000012093208251 + 29 0.001270096442465 0.001974659201000 0.004076088221263 + 29 0.000020197331691 -0.002592580327601 0.009779240704924 + 29 0.007139936964869 -0.001303780123334 0.005300975909698 + 29 0.003835916168519 -0.001846136541709 0.003068567649633 + 29 -0.005257251552229 -0.002641927000793 -0.000494379718421 + 29 -0.003329530346988 0.002283892913575 0.002803132512609 + 29 -0.004349665807993 0.006879963886610 0.005532602158014 + 29 0.004049143906361 -0.001035704764073 -0.002204851503742 + 29 0.002588210662279 -0.003136819483838 -0.000079972701996 + 29 -0.001255151269626 0.001519607542168 0.004909575329021 + 29 0.000844946086641 0.008330442730179 0.001055693824227 + 29 0.000365605099924 0.003819948741584 -0.003858567534101 + 29 0.000782072850042 -0.000566965281905 -0.000248788342339 + 29 -0.001764756163556 0.007594243127290 0.000064458215026 + 29 -0.002305804540187 -0.003389383555065 0.004577779514433 + 29 -0.000922951498527 -0.003067221989799 -0.001666924249095 + 29 0.002183884919424 -0.007957541594263 0.004984938308871 + 29 0.007015824267982 0.008573883706082 -0.000226021968535 + 29 -0.003282776652517 -0.000898847584852 0.001940973799523 + 29 -0.006746786550134 0.002723130236465 0.010476661200669 + 29 -0.006703660694140 -0.003084950379012 0.001214784993107 + 29 0.001885764227195 -0.001452832408770 -0.000065133562208 + 29 0.002573453266973 -0.000494098534887 0.004208876226236 + 29 0.002216430822746 0.000281662062158 -0.005752657145079 + 29 -0.005216835288559 0.001251909632005 0.008722333497006 + 29 0.004153002502968 -0.007731502075711 0.003266085816352 + 29 0.006029001512779 0.001326519512460 0.002830192442631 + 29 -0.001591619115994 0.001588507727984 0.004541792443633 + 29 0.003462729046456 -0.001992392405858 0.001174098911055 + 29 0.001092536597613 0.001198114606952 -0.009015120460923 + 29 0.001162317133059 0.000871867676359 0.005435272521729 + 29 0.006432025448341 0.000978839020018 -0.006271443014425 + 29 -0.001923794141369 -0.001015532419995 0.000685927267081 + 29 0.001449018838069 0.004308662508231 -0.000585189090040 + 29 0.005258212132138 0.005998824706057 0.001239254859561 + 29 0.001060247974325 -0.004796071952285 -0.006889273234091 + 29 -0.000743470091572 0.009195781916722 -0.000113423677595 + 29 -0.002118601281639 -0.001346722375575 0.004460185252239 + 29 0.003094863763640 0.000614749489165 0.003713021485070 + 29 0.006307663258905 -0.003997371702231 0.004886290914124 + 29 0.003582573244261 0.000914449074210 -0.005192079715800 + 29 -0.003674178419227 -0.000033454558767 -0.000443142179459 + 29 -0.000839852856322 -0.002184986124914 -0.001530215971426 + 29 0.004689198019484 -0.002888341235197 0.007218711957592 + 29 -0.005209734725987 -0.000168875211589 0.007882737547479 + 29 -0.004274931332564 0.002140639012044 -0.005097860103677 + 29 0.000657857168266 -0.005980427406140 0.000790358973682 + 29 0.004161066397625 -0.005781891996765 -0.001213508334792 + 29 -0.005258902433222 0.002833749302398 0.002612226079595 + 29 -0.008685754366172 0.002903250070401 0.002579350485874 + 29 0.005450098493529 -0.000694325647466 -0.003538062140404 + 29 -0.002774120775699 -0.011355576237422 -0.007562444122339 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459080E+06 + 29 0.1661785343E+03 -0.1678806973E+04 0.1899661602E+02 + 29 0.1662425246E+03 -0.1678825697E+04 0.1899856221E+02 + 29 0.1661920784E+03 -0.1678731711E+04 0.1899877054E+02 + 29 0.1662075944E+03 -0.1678412357E+04 0.1900202010E+02 + 29 0.1662402537E+03 -0.1678520238E+04 0.1900133376E+02 + 29 0.1662693902E+03 -0.1678182086E+04 0.1900409727E+02 + 29 0.1662053989E+03 -0.1678557395E+04 0.1900436433E+02 + 29 0.1662043971E+03 -0.1679102989E+04 0.1899174503E+02 + 29 0.1663152424E+03 -0.1678608370E+04 0.1900031022E+02 + 29 0.1662188784E+03 -0.1679225287E+04 0.1899403745E+02 + 29 0.1662189494E+03 -0.1678361574E+04 0.1900246789E+02 + 29 0.1663091381E+03 -0.1678500350E+04 0.1900218861E+02 + 29 0.1661840800E+03 -0.1678446625E+04 0.1899947057E+02 + 29 0.1662947311E+03 -0.1678194720E+04 0.1900417872E+02 + 29 0.1662785746E+03 -0.1678883454E+04 0.1899620749E+02 + 29 0.1662442049E+03 -0.1678406675E+04 0.1900207972E+02 + 29 0.1662880658E+03 -0.1678496076E+04 0.1900107644E+02 + 29 0.1661436437E+03 -0.1678669967E+04 0.1900237513E+02 + 29 0.1662231193E+03 -0.1678732255E+04 0.1899690684E+02 + 29 0.1662148937E+03 -0.1678743550E+04 0.1899485433E+02 + 29 0.1662232667E+03 -0.1678463826E+04 0.1899919178E+02 + 29 0.1662703009E+03 -0.1678969938E+04 0.1899531709E+02 + 29 0.1662520780E+03 -0.1678751115E+04 0.1900028270E+02 + 29 0.1662165246E+03 -0.1678626116E+04 0.1899893262E+02 + 29 0.1661962217E+03 -0.1679192302E+04 0.1899171705E+02 + 29 0.1663181635E+03 -0.1678079345E+04 0.1900604190E+02 + 29 0.1662358808E+03 -0.1678292289E+04 0.1899852839E+02 + 29 0.1663405775E+03 -0.1678590293E+04 0.1900016538E+02 + 29 0.1663477645E+03 -0.1677947596E+04 0.1900822068E+02 + 29 0.1661677662E+03 -0.1678652747E+04 0.1899528817E+02 + 29 0.1662981320E+03 -0.1678206260E+04 0.1900273129E+02 + 29 0.1661959373E+03 -0.1678383433E+04 0.1900165411E+02 + 29 0.1661696114E+03 -0.1678590817E+04 0.1900099709E+02 + 29 0.1663519208E+03 -0.1678078753E+04 0.1900930539E+02 + 29 0.1662502087E+03 -0.1678586742E+04 0.1899550672E+02 + 29 0.1661726547E+03 -0.1678751489E+04 0.1899518598E+02 + 29 0.1663137617E+03 -0.1678607084E+04 0.1899844626E+02 + 29 0.1662944431E+03 -0.1678559388E+04 0.1900141510E+02 + 29 0.1662091761E+03 -0.1678636247E+04 0.1899419043E+02 + 29 0.1662250878E+03 -0.1678506085E+04 0.1900036104E+02 + 29 0.1662223216E+03 -0.1678451058E+04 0.1900398844E+02 + 29 0.1661997968E+03 -0.1678607506E+04 0.1899744282E+02 + 29 0.1662134425E+03 -0.1678479975E+04 0.1899795385E+02 + 29 0.1662743302E+03 -0.1678260928E+04 0.1900271072E+02 + 29 0.1662065136E+03 -0.1678767391E+04 0.1899741801E+02 + 29 0.1662472063E+03 -0.1678500313E+04 0.1900016759E+02 + 29 0.1662431473E+03 -0.1678327268E+04 0.1900219080E+02 + 29 0.1661561617E+03 -0.1679051209E+04 0.1899352501E+02 + 29 0.1662554040E+03 -0.1677995114E+04 0.1900390536E+02 + 29 0.1662751718E+03 -0.1678397299E+04 0.1899929559E+02 + 29 0.1663952151E+03 -0.1678262038E+04 0.1900133117E+02 + 29 0.1663500088E+03 -0.1677953821E+04 0.1900489961E+02 + 29 0.1663217600E+03 -0.1678270511E+04 0.1899991221E+02 + 29 0.1662663355E+03 -0.1678266305E+04 0.1900117420E+02 + 29 0.1661909587E+03 -0.1678420231E+04 0.1900000836E+02 + 29 0.1662953343E+03 -0.1678026672E+04 0.1900384294E+02 + 29 0.1662543650E+03 -0.1678254622E+04 0.1900035350E+02 + 29 0.1661802858E+03 -0.1678502449E+04 0.1899850084E+02 + 29 0.1662690779E+03 -0.1678635601E+04 0.1899873509E+02 + 29 0.1662015870E+03 -0.1678331481E+04 0.1900255127E+02 + 29 0.1662369701E+03 -0.1678357077E+04 0.1899959893E+02 + 29 0.1662252388E+03 -0.1678686017E+04 0.1899549952E+02 + 29 0.1662595087E+03 -0.1678147481E+04 0.1900618863E+02 + 29 0.1662356117E+03 -0.1678739233E+04 0.1899641308E+02 + 29 0.1662820705E+03 -0.1678263028E+04 0.1900115309E+02 + 29 0.1662299020E+03 -0.1678568563E+04 0.1899652217E+02 + 29 0.1662775975E+03 -0.1677854780E+04 0.1900700770E+02 + 29 0.1662313730E+03 -0.1678287981E+04 0.1899906674E+02 + 29 0.1662369772E+03 -0.1678378280E+04 0.1899994101E+02 + 29 0.1662537740E+03 -0.1677999431E+04 0.1900547118E+02 + 29 0.1662763388E+03 -0.1678604471E+04 0.1899857034E+02 + 29 0.1661746867E+03 -0.1678484209E+04 0.1899747984E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7400000000E+02, Etot,Ep,Ek (eV) = -0.3576722310E+06 -0.3576763632E+06 0.4132168732E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7400000000E+02 0.44400E+03 0.50000E+03 0.44781E+03 0.10000E+03 0.33138E+05 + TOTAL MOMENTUM + 0.16726E+01 -0.15509E+01 0.70409E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9529675208E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718990E+03 -0.213627E+01 0.200690E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.213626E+01 0.720252E+03 -0.255312E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.200695E+00 -0.255309E+00 0.719829E+03 + Pressure Internal(Hartree/bohr^3) + -0.4580608530E-02 0.1360991710E-04 -0.1278591018E-05 + 0.1360991710E-04 -0.4588651846E-02 0.1626558087E-05 + -0.1278591018E-05 0.1626558087E-05 -0.4585956880E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998841867941801 0.997585091442605 0.997273253041558 1 1 1 + 29 0.153658919557896 0.170323887035264 0.981077065997677 1 1 1 + 29 0.157327772559805 0.983415553954276 0.242277821028687 1 1 1 + 29 0.007955795443451 0.168227641130906 0.262597005249136 1 1 1 + 29 0.971269102375378 0.999176075665841 0.475374094755913 1 1 1 + 29 0.164036227505165 0.150199624330216 0.505468101645723 1 1 1 + 29 0.178458418629435 0.989594376602617 0.737880111527391 1 1 1 + 29 0.001821727199023 0.158109177529461 0.729764894064346 1 1 1 + 29 0.991727749606531 0.312962159811373 0.022071215014257 1 1 1 + 29 0.147036910626823 0.478577999080543 0.025641944424845 1 1 1 + 29 0.168650170162580 0.336681646806315 0.295532893721839 1 1 1 + 29 0.008713299230108 0.515047757001200 0.270637746900054 1 1 1 + 29 0.000111116438303 0.332652993797269 0.505573595082172 1 1 1 + 29 0.163497133334358 0.501297031312768 0.537239858099289 1 1 1 + 29 0.193172601246002 0.328498394699868 0.736725691472186 1 1 1 + 29 0.990291465695933 0.488175285731319 0.768686630494946 1 1 1 + 29 0.991074985567192 0.682234300337596 0.997006951483673 1 1 1 + 29 0.162389698784193 0.827479405046628 0.993923406537216 1 1 1 + 29 0.177483921372144 0.668752639445261 0.285151818994310 1 1 1 + 29 0.999419437652502 0.820700146069436 0.269258586517839 1 1 1 + 29 0.997697622818781 0.657990934355023 0.529266958614133 1 1 1 + 29 0.185927292418431 0.828036342060689 0.512116487811733 1 1 1 + 29 0.153595141943553 0.648640172199448 0.778293457347649 1 1 1 + 29 0.001052316292076 0.853552435182538 0.723229611959603 1 1 1 + 29 0.334788012433331 0.015275880605212 0.021910053525445 1 1 1 + 29 0.507538399353314 0.158230022614267 0.964552915160876 1 1 1 + 29 0.506997517527246 0.002644352342662 0.239248277801198 1 1 1 + 29 0.323504559004076 0.163553912972859 0.278010448080476 1 1 1 + 29 0.348475405764960 0.010999319304469 0.493415682774272 1 1 1 + 29 0.514065437536859 0.179014329560792 0.495602853289203 1 1 1 + 29 0.518523173832795 0.997168668554069 0.713440103469151 1 1 1 + 29 0.345813521225834 0.155371856453363 0.741969213485822 1 1 1 + 29 0.326017768317071 0.311437780664957 0.024475322843786 1 1 1 + 29 0.500736462676148 0.495383035837122 0.020955190648926 1 1 1 + 29 0.506363221819912 0.325678974515021 0.220025637794611 1 1 1 + 29 0.330701822669182 0.502932790686897 0.259281365335641 1 1 1 + 29 0.351134169921467 0.335577788521339 0.501071246575534 1 1 1 + 29 0.494476151231931 0.492560420740021 0.509394844854718 1 1 1 + 29 0.503251309687962 0.338447316882442 0.782281817752160 1 1 1 + 29 0.332357696679815 0.493426057558417 0.810355520782815 1 1 1 + 29 0.338048399042051 0.678880219284728 0.038323853415738 1 1 1 + 29 0.510121812690470 0.827552210822845 0.021178883357818 1 1 1 + 29 0.497243665878019 0.667137215566755 0.282349776824584 1 1 1 + 29 0.334962346723157 0.845554219093448 0.264221766413999 1 1 1 + 29 0.338610431406141 0.651554481898443 0.544745162846298 1 1 1 + 29 0.501259713382016 0.834717228937916 0.501254005723150 1 1 1 + 29 0.495052240862698 0.658095476636735 0.783593690430866 1 1 1 + 29 0.352905961047702 0.835436776377559 0.774281271451860 1 1 1 + 29 0.661747320041174 0.002458098595963 0.975728355346314 1 1 1 + 29 0.839007446691042 0.155073916377212 0.997644921425858 1 1 1 + 29 0.815372994611418 0.011410972074869 0.231739341662742 1 1 1 + 29 0.651249983051361 0.163711618656795 0.232745395788815 1 1 1 + 29 0.678822284199315 0.010441482637831 0.486071003600139 1 1 1 + 29 0.823089889191744 0.179880806637470 0.503486816965614 1 1 1 + 29 0.821124775079778 0.992022811343694 0.738524143553713 1 1 1 + 29 0.681975430415639 0.183225066581743 0.751360732427359 1 1 1 + 29 0.682831580735074 0.336110427978196 0.994900684177074 1 1 1 + 29 0.851577621971623 0.498818413947839 0.031299757413311 1 1 1 + 29 0.814532449707288 0.320203583290794 0.257830993035607 1 1 1 + 29 0.660654710659435 0.508343295555231 0.236964156945389 1 1 1 + 29 0.663348512445040 0.350805596820078 0.514728732358776 1 1 1 + 29 0.836429656199622 0.493256336060743 0.470884639467737 1 1 1 + 29 0.833894466454268 0.341382985341481 0.758048906327923 1 1 1 + 29 0.670240843697712 0.514899174777122 0.740280163400110 1 1 1 + 29 0.675680319364506 0.663796993960220 0.989584008546459 1 1 1 + 29 0.828240416100108 0.846453485340976 0.018385561555421 1 1 1 + 29 0.826895899866922 0.673306922382923 0.237562560311752 1 1 1 + 29 0.666622826413266 0.837313122050803 0.271934609458879 1 1 1 + 29 0.674837577928702 0.659514229388693 0.492197794513030 1 1 1 + 29 0.831745293925823 0.818937213847255 0.498466364693681 1 1 1 + 29 0.835399309673933 0.675234329728934 0.766290213868823 1 1 1 + 29 0.662748948529813 0.826477636015134 0.753674365879916 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001158132058201 -0.002414908557395 -0.002726746958443 1 1 1 + 29 0.153658919557895 0.170323887035264 -0.018922934002322 1 1 1 + 29 0.157327772559806 -0.016584446045725 0.242277821028687 1 1 1 + 29 0.007955795443451 0.168227641130906 0.262597005249137 1 1 1 + 29 -0.028730897624622 -0.000823924334160 0.475374094755912 1 1 1 + 29 0.164036227505164 0.150199624330216 0.505468101645724 1 1 1 + 29 0.178458418629435 -0.010405623397383 0.737880111527392 1 1 1 + 29 0.001821727199024 0.158109177529461 0.729764894064346 1 1 1 + 29 -0.008272250393468 0.312962159811373 0.022071215014258 1 1 1 + 29 0.147036910626822 0.478577999080544 0.025641944424845 1 1 1 + 29 0.168650170162580 0.336681646806314 0.295532893721839 1 1 1 + 29 0.008713299230109 0.515047757001199 0.270637746900055 1 1 1 + 29 0.000111116438303 0.332652993797269 0.505573595082172 1 1 1 + 29 0.163497133334357 0.501297031312768 0.537239858099289 1 1 1 + 29 0.193172601246003 0.328498394699868 0.736725691472185 1 1 1 + 29 -0.009708534304066 0.488175285731318 0.768686630494948 1 1 1 + 29 -0.008925014432809 0.682234300337595 -0.002993048516326 1 1 1 + 29 0.162389698784193 0.827479405046627 -0.006076593462785 1 1 1 + 29 0.177483921372144 0.668752639445261 0.285151818994310 1 1 1 + 29 -0.000580562347498 0.820700146069435 0.269258586517838 1 1 1 + 29 -0.002302377181219 0.657990934355023 0.529266958614133 1 1 1 + 29 0.185927292418431 0.828036342060688 0.512116487811733 1 1 1 + 29 0.153595141943552 0.648640172199448 0.778293457347649 1 1 1 + 29 0.001052316292076 0.853552435182537 0.723229611959602 1 1 1 + 29 0.334788012433331 0.015275880605213 0.021910053525445 1 1 1 + 29 0.507538399353314 0.158230022614267 -0.035447084839124 1 1 1 + 29 0.506997517527245 0.002644352342662 0.239248277801198 1 1 1 + 29 0.323504559004076 0.163553912972859 0.278010448080476 1 1 1 + 29 0.348475405764960 0.010999319304469 0.493415682774271 1 1 1 + 29 0.514065437536859 0.179014329560792 0.495602853289204 1 1 1 + 29 0.518523173832795 -0.002831331445931 0.713440103469152 1 1 1 + 29 0.345813521225834 0.155371856453363 0.741969213485822 1 1 1 + 29 0.326017768317072 0.311437780664957 0.024475322843786 1 1 1 + 29 0.500736462676148 0.495383035837121 0.020955190648926 1 1 1 + 29 0.506363221819911 0.325678974515021 0.220025637794612 1 1 1 + 29 0.330701822669182 0.502932790686897 0.259281365335640 1 1 1 + 29 0.351134169921467 0.335577788521338 0.501071246575534 1 1 1 + 29 0.494476151231931 0.492560420740020 0.509394844854719 1 1 1 + 29 0.503251309687962 0.338447316882442 0.782281817752160 1 1 1 + 29 0.332357696679815 0.493426057558417 0.810355520782816 1 1 1 + 29 0.338048399042050 0.678880219284728 0.038323853415739 1 1 1 + 29 0.510121812690470 0.827552210822845 0.021178883357818 1 1 1 + 29 0.497243665878019 0.667137215566754 0.282349776824584 1 1 1 + 29 0.334962346723158 0.845554219093448 0.264221766413998 1 1 1 + 29 0.338610431406141 0.651554481898443 0.544745162846299 1 1 1 + 29 0.501259713382017 0.834717228937916 0.501254005723150 1 1 1 + 29 0.495052240862698 0.658095476636735 0.783593690430865 1 1 1 + 29 0.352905961047701 0.835436776377559 0.774281271451861 1 1 1 + 29 0.661747320041174 0.002458098595962 -0.024271644653687 1 1 1 + 29 0.839007446691043 0.155073916377213 -0.002355078574142 1 1 1 + 29 0.815372994611418 0.011410972074869 0.231739341662742 1 1 1 + 29 0.651249983051362 0.163711618656794 0.232745395788815 1 1 1 + 29 0.678822284199314 0.010441482637831 0.486071003600140 1 1 1 + 29 0.823089889191744 0.179880806637469 0.503486816965614 1 1 1 + 29 0.821124775079780 -0.007977188656306 0.738524143553713 1 1 1 + 29 0.681975430415639 0.183225066581743 0.751360732427359 1 1 1 + 29 0.682831580735076 0.336110427978197 -0.005099315822926 1 1 1 + 29 0.851577621971624 0.498818413947839 0.031299757413310 1 1 1 + 29 0.814532449707288 0.320203583290795 0.257830993035606 1 1 1 + 29 0.660654710659434 0.508343295555231 0.236964156945389 1 1 1 + 29 0.663348512445040 0.350805596820077 0.514728732358775 1 1 1 + 29 0.836429656199621 0.493256336060742 0.470884639467736 1 1 1 + 29 0.833894466454267 0.341382985341481 0.758048906327923 1 1 1 + 29 0.670240843697713 0.514899174777123 0.740280163400110 1 1 1 + 29 0.675680319364506 0.663796993960220 -0.010415991453540 1 1 1 + 29 0.828240416100108 0.846453485340975 0.018385561555421 1 1 1 + 29 0.826895899866922 0.673306922382923 0.237562560311753 1 1 1 + 29 0.666622826413264 0.837313122050803 0.271934609458879 1 1 1 + 29 0.674837577928701 0.659514229388692 0.492197794513030 1 1 1 + 29 0.831745293925822 0.818937213847256 0.498466364693682 1 1 1 + 29 0.835399309673934 0.675234329728934 0.766290213868823 1 1 1 + 29 0.662748948529814 0.826477636015134 0.753674365879915 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.146672618268564 0.092899476948783 0.022048696126239 + 29 -0.706598642512432 0.781481997521175 -0.424483012611316 + 29 -0.126599045091103 -0.789296205394365 -0.616534060501025 + 29 0.481917604672551 0.402044758093696 0.196745580473172 + 29 -0.750756188169306 -0.250404337623071 -0.182372806884374 + 29 -0.021504440749114 -0.220857228442975 -0.072141936724873 + 29 0.023420866337443 -0.541467463345409 -0.797086806241670 + 29 0.592216131981279 0.034051097499898 -0.542546613493481 + 29 0.028670690414634 -1.063128456246137 0.538189890271228 + 29 -0.793980679482078 -0.404940844979989 0.524813868227611 + 29 -0.096074219965018 0.144834078386122 0.816505529993213 + 29 -0.003516023870592 0.385537215817935 0.088770256673785 + 29 0.172989133332720 -0.079303554184359 -0.235544521031751 + 29 -0.449610508298299 0.167303131767832 0.732070987971363 + 29 1.168000140073639 0.439572205098083 -0.427695560093481 + 29 -0.428580360288681 -0.337942843605147 0.164212122956178 + 29 -0.340295243741280 0.498590096914214 -0.401635951550936 + 29 -0.311132226637781 -0.310172595469423 -0.114269984944806 + 29 0.293828761096031 0.064691445915554 0.514463525731458 + 29 -0.264938052683156 -0.134259909777949 0.271454639635476 + 29 -0.084764745067601 -0.521692972757346 0.331491881648360 + 29 0.406006955509066 -0.139981537192940 -0.414122095815021 + 29 -0.884754431968984 -0.711600196853985 -0.093400731073246 + 29 -0.104501849124201 0.982162247407360 -0.779626534820673 + 29 0.355508544326335 0.556597712627531 0.732190639469144 + 29 0.242092978973788 -0.200274164599811 -1.029675260578090 + 29 0.305098523021838 0.008701016325073 -0.496182645451605 + 29 -0.444286138804919 -0.347392836962408 0.905690270615027 + 29 0.395694665619128 1.061576926109466 -0.362905505603556 + 29 0.163265094800856 0.204138415966988 -0.319259980351956 + 29 0.421127762706902 -0.566961005199376 -0.998934226342101 + 29 0.468647390354322 -0.487130018428385 -0.130676411684292 + 29 0.008919038695317 -0.468811239569915 0.355948311696901 + 29 0.008987069057551 -0.737814937529847 0.195586407174710 + 29 0.284968090408811 -0.086040077550034 -0.975847434460338 + 29 0.005919026491144 0.453176106500908 0.030075039461159 + 29 0.374153784715145 0.258074995130466 -0.159031122130667 + 29 -0.567039911632147 -0.591548614913115 -0.090711257679734 + 29 0.166999428931198 -0.101109101249387 0.929383377442675 + 29 0.293563725925377 -0.506620928296793 0.647127936134301 + 29 0.418283674525211 0.613599903608652 0.770288276041436 + 29 0.092942329849881 -0.255732406850344 0.110144782757458 + 29 0.088589325671439 -0.002480215393476 0.623693600565185 + 29 -0.291585422237532 0.425237206085511 0.462895740423293 + 29 0.388442642305902 -0.510892911225159 0.341509265368687 + 29 0.020709628334464 0.450122413141443 -0.098050059009633 + 29 -0.327649043235020 -0.186174136804872 0.551411038314384 + 29 0.645721495879542 -0.169643238409651 0.241467403291907 + 29 -0.100644740618612 0.269618563960806 -0.457442328268027 + 29 0.275132664027578 -0.580291813457924 0.439535515915353 + 29 -0.938442992644931 0.226185523519585 -0.560281444388012 + 29 -0.954148715582883 -0.341281267150812 0.175753437646756 + 29 0.575834136343859 0.381217047328972 -0.371167686261934 + 29 -0.598364434009368 0.408757159400514 0.190972221229313 + 29 -0.582540410672340 -0.446609561992859 -0.315187502676214 + 29 0.872758014627086 0.880173874159111 0.194708410713177 + 29 0.589903199973718 -0.384035970704638 -0.225206530633367 + 29 0.650206065204612 0.219912166216326 0.454122730899537 + 29 -0.833916654906078 -0.382672838364164 0.385794417574343 + 29 -0.470774316475529 0.677467335221973 -0.640927027036451 + 29 0.081743722989106 0.482046784519800 0.451686992775015 + 29 0.217663194640036 -0.444159669403747 -0.891171256266516 + 29 -0.354682614687747 0.109789671049917 0.291321732888510 + 29 -0.180765724507965 0.802257007005551 -0.658321982954694 + 29 0.440141996709213 -0.095193753740295 -0.806147440866545 + 29 -0.016266658200762 0.471580712936358 0.737775937119624 + 29 -0.368571223005628 0.384567816076575 -0.559062836473259 + 29 0.103280062907413 0.287888880156164 0.722173925660656 + 29 0.494773400653482 -0.207241026753025 -0.545268439665244 + 29 0.188419623212757 -0.593156429715725 -0.267887013451608 + 29 -0.192689149472429 0.300896521602326 0.466919649075650 + 29 -0.051802691404027 0.221512152674910 0.405424795997646 + Velocity (bohr/fs) + 29 0.003518103807459 -0.000752427122509 -0.005429138436975 + 29 0.003047919804080 -0.012230622324152 0.000397691528939 + 29 0.001974002484827 0.001853273246674 0.002073561156953 + 29 -0.005587080364035 0.000921668307013 -0.002150232271049 + 29 -0.004101068540597 0.001724339507007 -0.001057180497128 + 29 0.002978311232271 -0.003872827453438 0.006070712092390 + 29 0.001855119151097 0.001781162254947 0.007881950005607 + 29 -0.008046946343924 -0.006346096181814 0.003463790210811 + 29 -0.004820810714174 0.004113015644765 0.001761412355019 + 29 0.003797807231847 -0.001955782974156 -0.002684666469479 + 29 -0.004452964199457 0.000907549910172 0.002275011259005 + 29 0.001290021947264 -0.000054085942933 0.005031263831885 + 29 -0.002926668372749 -0.001425476916234 -0.001546703157200 + 29 0.005934441872099 0.003228273786546 0.001342772392890 + 29 -0.002118779595592 -0.009138293391288 0.002678389250338 + 29 0.004756444723989 0.003488055039812 0.005037205686046 + 29 -0.001518942720251 -0.001746846927264 0.006143977005405 + 29 0.004254802431174 0.004147634403056 0.000377999908469 + 29 0.000071218320053 0.001277333537618 0.001965381084959 + 29 0.007068030619431 -0.004822081467966 -0.000071522566895 + 29 0.001419971968734 0.002327330187271 0.004379298357643 + 29 -0.000101975968971 -0.002807402457594 0.010872895612465 + 29 0.008114600616991 -0.001219955407244 0.005851104248597 + 29 0.004249285108238 -0.002325259377941 0.003608198408409 + 29 -0.005886037718400 -0.003071165629494 -0.000762091548288 + 29 -0.003733574650826 0.002572032065421 0.003390098905777 + 29 -0.004874965919960 0.007559672484920 0.006231458701990 + 29 0.004585139498934 -0.001033473957472 -0.002696947282268 + 29 0.002726000699594 -0.003765503913649 0.000020201516856 + 29 -0.001432600356460 0.001608470930984 0.005494534236691 + 29 0.000800270976050 0.009329670284900 0.001460789470976 + 29 0.000259901807133 0.004346392131964 -0.004202985118902 + 29 0.000858305552998 -0.000480916350411 -0.000381778589694 + 29 -0.001944668699874 0.008570280306768 0.000007046569367 + 29 -0.002620312370115 -0.003700909547556 0.005325837710189 + 29 -0.001016897722495 -0.003506198231624 -0.001844301718939 + 29 0.002285803519185 -0.008828241151235 0.005526975499448 + 29 0.007883229827898 0.009603616775069 -0.000222584503893 + 29 -0.003658726516612 -0.000959406977929 0.001853463801973 + 29 -0.007503849575887 0.003146240844825 0.011317779246017 + 29 -0.007495360588486 -0.003575799995485 0.001103098849680 + 29 0.002044707358867 -0.001521297033986 -0.000107118404350 + 29 0.002804912285275 -0.000541186120038 0.004440053679862 + 29 0.002524157070288 0.000181881400559 -0.006464111047365 + 29 -0.005853112758875 0.001530997969625 0.009482013828528 + 29 0.004559674602498 -0.008634007603088 0.003616885387945 + 29 0.006727641949334 0.001514816309718 0.002945306867189 + 29 -0.001946598209596 0.001796121325340 0.004917785590028 + 29 0.003838310187017 -0.002270232750689 0.001429051733728 + 29 0.001118941732104 0.001492421303046 -0.010042310060123 + 29 0.001559244143763 0.000889295010674 0.006146313675630 + 29 0.007357159266309 0.001177912665999 -0.006945630656108 + 29 -0.002288302421531 -0.001231514715221 0.000866084324231 + 29 0.001773562279742 0.004614693188599 -0.000699614912511 + 29 0.005956062849500 0.006730820960560 0.001457949282251 + 29 0.000905980489809 -0.005537899887615 -0.007632943109912 + 29 -0.000994432796152 0.010223471097986 -0.000054590254191 + 29 -0.002525666369043 -0.001546554259497 0.004765770743813 + 29 0.003651536225929 0.000791362981387 0.003967364065074 + 29 0.007078081948450 -0.004596705080960 0.005562961200436 + 29 0.003915903861004 0.000859603846681 -0.005843933033258 + 29 -0.004105658966076 0.000094787848565 -0.000220903681090 + 29 -0.000817898669883 -0.002436262514442 -0.001770180219270 + 29 0.005206662384925 -0.003415816519251 0.008130783108486 + 29 -0.005861384581213 -0.000157185590739 0.008905818189652 + 29 -0.004694582527513 0.002212136209596 -0.005825967320334 + 29 0.000832428505551 -0.006691821988349 0.001034079827749 + 29 0.004544481958915 -0.006443965729605 -0.001549551907065 + 29 -0.005929075302540 0.003179833632006 0.003033078397393 + 29 -0.009606826422276 0.003368699563055 0.002916045236340 + 29 0.006050055949604 -0.000852910680303 -0.004032831330624 + 29 -0.003034415353305 -0.012551198853171 -0.008436723703594 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459078E+06 + 29 0.1661798766E+03 -0.1678785860E+04 0.1899656869E+02 + 29 0.1662379456E+03 -0.1678832379E+04 0.1899849923E+02 + 29 0.1661917950E+03 -0.1678742479E+04 0.1899878915E+02 + 29 0.1662056595E+03 -0.1678420410E+04 0.1900209255E+02 + 29 0.1662394264E+03 -0.1678510491E+04 0.1900133941E+02 + 29 0.1662639782E+03 -0.1678198009E+04 0.1900398838E+02 + 29 0.1662074971E+03 -0.1678542254E+04 0.1900445947E+02 + 29 0.1662029322E+03 -0.1679082931E+04 0.1899175867E+02 + 29 0.1663115687E+03 -0.1678627047E+04 0.1900036601E+02 + 29 0.1662183163E+03 -0.1679174566E+04 0.1899395458E+02 + 29 0.1662171871E+03 -0.1678374864E+04 0.1900247855E+02 + 29 0.1663067941E+03 -0.1678513485E+04 0.1900215029E+02 + 29 0.1661836059E+03 -0.1678457433E+04 0.1899950028E+02 + 29 0.1662924038E+03 -0.1678210299E+04 0.1900424795E+02 + 29 0.1662762018E+03 -0.1678886757E+04 0.1899613801E+02 + 29 0.1662396806E+03 -0.1678414089E+04 0.1900203605E+02 + 29 0.1662854605E+03 -0.1678516302E+04 0.1900114631E+02 + 29 0.1661445457E+03 -0.1678657015E+04 0.1900238632E+02 + 29 0.1662240160E+03 -0.1678723580E+04 0.1899692558E+02 + 29 0.1662115447E+03 -0.1678746449E+04 0.1899474929E+02 + 29 0.1662227212E+03 -0.1678466926E+04 0.1899925094E+02 + 29 0.1662677066E+03 -0.1678986730E+04 0.1899533516E+02 + 29 0.1662517810E+03 -0.1678719518E+04 0.1900030291E+02 + 29 0.1662153624E+03 -0.1678630079E+04 0.1899883477E+02 + 29 0.1661963303E+03 -0.1679153977E+04 0.1899171332E+02 + 29 0.1663146665E+03 -0.1678065719E+04 0.1900580988E+02 + 29 0.1662307694E+03 -0.1678303684E+04 0.1899843137E+02 + 29 0.1663381718E+03 -0.1678584438E+04 0.1900014674E+02 + 29 0.1663458850E+03 -0.1677946662E+04 0.1900813761E+02 + 29 0.1661694740E+03 -0.1678626813E+04 0.1899535193E+02 + 29 0.1662933827E+03 -0.1678208131E+04 0.1900265752E+02 + 29 0.1661996041E+03 -0.1678375137E+04 0.1900182406E+02 + 29 0.1661709329E+03 -0.1678591778E+04 0.1900111044E+02 + 29 0.1663461665E+03 -0.1678070422E+04 0.1900912515E+02 + 29 0.1662457794E+03 -0.1678601050E+04 0.1899550336E+02 + 29 0.1661711247E+03 -0.1678770098E+04 0.1899524135E+02 + 29 0.1663077734E+03 -0.1678600014E+04 0.1899838648E+02 + 29 0.1662860220E+03 -0.1678567908E+04 0.1900121970E+02 + 29 0.1662075926E+03 -0.1678642443E+04 0.1899406397E+02 + 29 0.1662272079E+03 -0.1678525161E+04 0.1900053749E+02 + 29 0.1662208104E+03 -0.1678424587E+04 0.1900386795E+02 + 29 0.1661980108E+03 -0.1678616792E+04 0.1899740715E+02 + 29 0.1662145880E+03 -0.1678473895E+04 0.1899796975E+02 + 29 0.1662710070E+03 -0.1678284091E+04 0.1900276961E+02 + 29 0.1662061678E+03 -0.1678764893E+04 0.1899745619E+02 + 29 0.1662437609E+03 -0.1678486808E+04 0.1900000740E+02 + 29 0.1662439654E+03 -0.1678312777E+04 0.1900219139E+02 + 29 0.1661555743E+03 -0.1679046698E+04 0.1899349057E+02 + 29 0.1662507586E+03 -0.1678009297E+04 0.1900396904E+02 + 29 0.1662722546E+03 -0.1678384603E+04 0.1899923892E+02 + 29 0.1663914798E+03 -0.1678270274E+04 0.1900139822E+02 + 29 0.1663461421E+03 -0.1677987819E+04 0.1900501630E+02 + 29 0.1663191788E+03 -0.1678278739E+04 0.1899986752E+02 + 29 0.1662719556E+03 -0.1678235788E+04 0.1900117972E+02 + 29 0.1661902364E+03 -0.1678408764E+04 0.1900001525E+02 + 29 0.1662924617E+03 -0.1678043049E+04 0.1900388664E+02 + 29 0.1662486686E+03 -0.1678273371E+04 0.1900036186E+02 + 29 0.1661829580E+03 -0.1678491770E+04 0.1899856448E+02 + 29 0.1662731881E+03 -0.1678631785E+04 0.1899889788E+02 + 29 0.1662014925E+03 -0.1678317626E+04 0.1900259915E+02 + 29 0.1662374496E+03 -0.1678378271E+04 0.1899974223E+02 + 29 0.1662274704E+03 -0.1678686644E+04 0.1899552574E+02 + 29 0.1662577620E+03 -0.1678149007E+04 0.1900618920E+02 + 29 0.1662320987E+03 -0.1678754378E+04 0.1899642481E+02 + 29 0.1662792861E+03 -0.1678267958E+04 0.1900116878E+02 + 29 0.1662265260E+03 -0.1678587878E+04 0.1899651749E+02 + 29 0.1662762654E+03 -0.1677850252E+04 0.1900698523E+02 + 29 0.1662318802E+03 -0.1678296083E+04 0.1899918642E+02 + 29 0.1662379287E+03 -0.1678351803E+04 0.1900008380E+02 + 29 0.1662503569E+03 -0.1678003678E+04 0.1900541411E+02 + 29 0.1662727811E+03 -0.1678599314E+04 0.1899849874E+02 + 29 0.1661712606E+03 -0.1678478651E+04 0.1899751238E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7500000000E+02, Etot,Ep,Ek (eV) = -0.3576713504E+06 -0.3576764877E+06 0.5137299850E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7500000000E+02 0.55200E+03 0.50000E+03 0.44920E+03 0.10000E+03 0.33690E+05 + TOTAL MOMENTUM + 0.18396E+01 -0.17051E+01 0.77461E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9401372418E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.719226E+03 -0.204211E+01 0.147392E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.204209E+01 0.720537E+03 -0.258236E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.147396E+00 -0.258241E+00 0.720125E+03 + Pressure Internal(Hartree/bohr^3) + -0.4582111817E-02 0.1301001426E-04 -0.9390328049E-06 + 0.1301001426E-04 -0.4590464651E-02 0.1645212081E-05 + -0.9390328049E-06 0.1645212081E-05 -0.4587839968E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999022425843731 0.997546045015729 0.996857439041137 1 1 1 + 29 0.153819396266763 0.169694283032118 0.981111957513063 1 1 1 + 29 0.157429392896826 0.983515644361225 0.242443008031601 1 1 1 + 29 0.007667312519088 0.168271865390621 0.262430349635729 1 1 1 + 29 0.971065066466659 0.999265820579756 0.475295082700147 1 1 1 + 29 0.164188364470341 0.150003532819380 0.505933551110020 1 1 1 + 29 0.178552923850740 0.989689055238670 0.738491804389469 1 1 1 + 29 0.001406943668297 0.157785090900243 0.730035723025146 1 1 1 + 29 0.991481537669273 0.313179481082638 0.022200403975445 1 1 1 + 29 0.147236265602320 0.478481022983893 0.025430940729692 1 1 1 + 29 0.168423601596607 0.336726948013188 0.295698479643062 1 1 1 + 29 0.008779155122189 0.515042302742818 0.271021943265844 1 1 1 + 29 0.999960556271448 0.332580804235622 0.505457669017088 1 1 1 + 29 0.163803116754161 0.501460604743464 0.537334969229933 1 1 1 + 29 0.193056315303210 0.328028985156761 0.736935196651489 1 1 1 + 29 0.990537187588328 0.488355646833622 0.769070490892349 1 1 1 + 29 0.990999850184396 0.682141672485889 0.997481462966318 1 1 1 + 29 0.162609000541934 0.827693231189105 0.993953539002959 1 1 1 + 29 0.177485502408091 0.668817371189376 0.285296869802965 1 1 1 + 29 0.999781978907822 0.820455007866702 0.269250266251723 1 1 1 + 29 0.997770677989524 0.658113346389424 0.529598704883666 1 1 1 + 29 0.185919251230777 0.827894055256569 0.512953113508557 1 1 1 + 29 0.154015422250483 0.648582889219914 0.778742319385385 1 1 1 + 29 0.001269892531479 0.853426910998141 0.723513980021138 1 1 1 + 29 0.334485156731952 0.015115265862981 0.021844042916299 1 1 1 + 29 0.507346178912166 0.158362675949290 0.964823209480092 1 1 1 + 29 0.506746610269174 0.003030070425324 0.239730476781987 1 1 1 + 29 0.323741648745680 0.163503601225137 0.277794511900089 1 1 1 + 29 0.348611751582336 0.010799742803675 0.493421033188795 1 1 1 + 29 0.513991189353006 0.179094985155976 0.496026788558378 1 1 1 + 29 0.518561069690607 0.997648734494163 0.713562393194826 1 1 1 + 29 0.345823509341926 0.155597062038141 0.741648858429731 1 1 1 + 29 0.326061506321007 0.311416515064455 0.024442367807703 1 1 1 + 29 0.500637161165796 0.495825543174635 0.020953679861783 1 1 1 + 29 0.506227512831352 0.325490714053315 0.220443542385574 1 1 1 + 29 0.330649887831687 0.502750698449709 0.259139874787240 1 1 1 + 29 0.351248202495109 0.335125469633674 0.501495985564200 1 1 1 + 29 0.494882404183208 0.493054638310160 0.509378757590282 1 1 1 + 29 0.503063433598804 0.338399063792581 0.782413952377186 1 1 1 + 29 0.331972715035499 0.493590154231288 0.811215076621376 1 1 1 + 29 0.337662979039627 0.678693454123844 0.038400217714641 1 1 1 + 29 0.510225506992675 0.827476364359360 0.021169529231044 1 1 1 + 29 0.497386184741945 0.667109615541194 0.282683110794607 1 1 1 + 29 0.335093195037709 0.845560529094012 0.263722107573761 1 1 1 + 29 0.338309025755538 0.651636180700430 0.545467400376765 1 1 1 + 29 0.501492254162723 0.834273479959208 0.501531894312400 1 1 1 + 29 0.495397849921420 0.658174080488078 0.783813364077689 1 1 1 + 29 0.352802111480071 0.835529620030993 0.774655180822911 1 1 1 + 29 0.661943896797927 0.002340361842595 0.975842539616071 1 1 1 + 29 0.839062624923318 0.155154131536552 0.996871607961406 1 1 1 + 29 0.815459122630279 0.011454773217322 0.232215694966320 1 1 1 + 29 0.651632095181757 0.163774113834064 0.232211888077203 1 1 1 + 29 0.678701485450957 0.010375973008595 0.486141190197075 1 1 1 + 29 0.823184577596465 0.180113443348468 0.503431261908370 1 1 1 + 29 0.821432790776586 0.992369413944348 0.738639048690873 1 1 1 + 29 0.682015564695549 0.182936310321999 0.750774414493754 1 1 1 + 29 0.682776711343159 0.336634827307632 0.994898866134401 1 1 1 + 29 0.851444190542943 0.498737954705751 0.031659801443311 1 1 1 + 29 0.814724619381454 0.320246641637979 0.258130637864510 1 1 1 + 29 0.661019203259319 0.508103986104629 0.237396701859662 1 1 1 + 29 0.663547774340368 0.350846094792420 0.514276663620012 1 1 1 + 29 0.836218618581611 0.493264277046921 0.470877071459963 1 1 1 + 29 0.833855206706427 0.341257892803396 0.757910351094687 1 1 1 + 29 0.670507808956941 0.514719255396166 0.740909449063579 1 1 1 + 29 0.675378130310624 0.663789637824257 0.990274170161947 1 1 1 + 29 0.828000959762833 0.846563077752611 0.017931869187219 1 1 1 + 29 0.826940955291482 0.672962743501899 0.237647575975511 1 1 1 + 29 0.666854014881562 0.836982267169546 0.271808426318989 1 1 1 + 29 0.674531552766374 0.659677948230599 0.492435682416799 1 1 1 + 29 0.831253729687278 0.819113267570052 0.498692386517581 1 1 1 + 29 0.835709397611123 0.675188701995743 0.765976619400159 1 1 1 + 29 0.662594460786862 0.825835585768715 0.753024312382517 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000977574156270 -0.002453954984271 -0.003142560958864 1 1 1 + 29 0.153819396266763 0.169694283032118 -0.018888042486935 1 1 1 + 29 0.157429392896827 -0.016484355638776 0.242443008031600 1 1 1 + 29 0.007667312519088 0.168271865390621 0.262430349635729 1 1 1 + 29 -0.028934933533341 -0.000734179420245 0.475295082700146 1 1 1 + 29 0.164188364470341 0.150003532819380 0.505933551110021 1 1 1 + 29 0.178552923850740 -0.010310944761330 0.738491804389470 1 1 1 + 29 0.001406943668298 0.157785090900244 0.730035723025147 1 1 1 + 29 -0.008518462330726 0.313179481082638 0.022200403975445 1 1 1 + 29 0.147236265602320 0.478481022983894 0.025430940729692 1 1 1 + 29 0.168423601596607 0.336726948013188 0.295698479643062 1 1 1 + 29 0.008779155122190 0.515042302742818 0.271021943265844 1 1 1 + 29 -0.000039443728552 0.332580804235622 0.505457669017088 1 1 1 + 29 0.163803116754161 0.501460604743463 0.537334969229933 1 1 1 + 29 0.193056315303210 0.328028985156761 0.736935196651489 1 1 1 + 29 -0.009462812411671 0.488355646833622 0.769070490892350 1 1 1 + 29 -0.009000149815604 0.682141672485888 -0.002518537033681 1 1 1 + 29 0.162609000541934 0.827693231189104 -0.006046460997042 1 1 1 + 29 0.177485502408091 0.668817371189376 0.285296869802965 1 1 1 + 29 -0.000218021092178 0.820455007866702 0.269250266251722 1 1 1 + 29 -0.002229322010476 0.658113346389423 0.529598704883667 1 1 1 + 29 0.185919251230778 0.827894055256568 0.512953113508557 1 1 1 + 29 0.154015422250483 0.648582889219914 0.778742319385385 1 1 1 + 29 0.001269892531479 0.853426910998140 0.723513980021137 1 1 1 + 29 0.334485156731952 0.015115265862982 0.021844042916299 1 1 1 + 29 0.507346178912167 0.158362675949290 -0.035176790519907 1 1 1 + 29 0.506746610269173 0.003030070425324 0.239730476781987 1 1 1 + 29 0.323741648745680 0.163503601225137 0.277794511900089 1 1 1 + 29 0.348611751582336 0.010799742803676 0.493421033188795 1 1 1 + 29 0.513991189353007 0.179094985155976 0.496026788558378 1 1 1 + 29 0.518561069690607 -0.002351265505837 0.713562393194827 1 1 1 + 29 0.345823509341926 0.155597062038141 0.741648858429732 1 1 1 + 29 0.326061506321008 0.311416515064456 0.024442367807704 1 1 1 + 29 0.500637161165796 0.495825543174635 0.020953679861783 1 1 1 + 29 0.506227512831352 0.325490714053315 0.220443542385574 1 1 1 + 29 0.330649887831688 0.502750698449709 0.259139874787239 1 1 1 + 29 0.351248202495109 0.335125469633673 0.501495985564201 1 1 1 + 29 0.494882404183208 0.493054638310159 0.509378757590283 1 1 1 + 29 0.503063433598805 0.338399063792581 0.782413952377186 1 1 1 + 29 0.331972715035499 0.493590154231288 0.811215076621377 1 1 1 + 29 0.337662979039627 0.678693454123844 0.038400217714641 1 1 1 + 29 0.510225506992675 0.827476364359359 0.021169529231045 1 1 1 + 29 0.497386184741945 0.667109615541193 0.282683110794608 1 1 1 + 29 0.335093195037710 0.845560529094013 0.263722107573761 1 1 1 + 29 0.338309025755538 0.651636180700429 0.545467400376765 1 1 1 + 29 0.501492254162724 0.834273479959209 0.501531894312400 1 1 1 + 29 0.495397849921420 0.658174080488078 0.783813364077688 1 1 1 + 29 0.352802111480071 0.835529620030993 0.774655180822912 1 1 1 + 29 0.661943896797927 0.002340361842594 -0.024157460383930 1 1 1 + 29 0.839062624923319 0.155154131536552 -0.003128392038594 1 1 1 + 29 0.815459122630280 0.011454773217322 0.232215694966320 1 1 1 + 29 0.651632095181757 0.163774113834063 0.232211888077203 1 1 1 + 29 0.678701485450957 0.010375973008594 0.486141190197076 1 1 1 + 29 0.823184577596465 0.180113443348468 0.503431261908371 1 1 1 + 29 0.821432790776588 -0.007630586055652 0.738639048690874 1 1 1 + 29 0.682015564695549 0.182936310321999 0.750774414493754 1 1 1 + 29 0.682776711343161 0.336634827307633 -0.005101133865600 1 1 1 + 29 0.851444190542944 0.498737954705751 0.031659801443310 1 1 1 + 29 0.814724619381455 0.320246641637980 0.258130637864509 1 1 1 + 29 0.661019203259318 0.508103986104630 0.237396701859662 1 1 1 + 29 0.663547774340368 0.350846094792419 0.514276663620011 1 1 1 + 29 0.836218618581610 0.493264277046919 0.470877071459963 1 1 1 + 29 0.833855206706427 0.341257892803396 0.757910351094687 1 1 1 + 29 0.670507808956942 0.514719255396167 0.740909449063579 1 1 1 + 29 0.675378130310624 0.663789637824257 -0.009725829838052 1 1 1 + 29 0.828000959762833 0.846563077752610 0.017931869187218 1 1 1 + 29 0.826940955291482 0.672962743501899 0.237647575975512 1 1 1 + 29 0.666854014881560 0.836982267169546 0.271808426318989 1 1 1 + 29 0.674531552766373 0.659677948230599 0.492435682416799 1 1 1 + 29 0.831253729687277 0.819113267570053 0.498692386517581 1 1 1 + 29 0.835709397611124 0.675188701995743 0.765976619400159 1 1 1 + 29 0.662594460786863 0.825835585768714 0.753024312382516 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.122842397722705 0.099740268641304 -0.007367993716533 + 29 -0.678194756640499 0.729289177518255 -0.432521417809693 + 29 -0.111920476659685 -0.782144823894079 -0.625180738806221 + 29 0.454544466388382 0.413523304800967 0.185559407949090 + 29 -0.770935148867658 -0.224476133423648 -0.186476973149395 + 29 0.001970652398779 -0.232288480568933 -0.032536670072479 + 29 0.025112498206515 -0.540242546995612 -0.776239359843671 + 29 0.556070103605097 0.011419751093494 -0.519617062459956 + 29 -0.013690900759613 -1.038051240433874 0.544161649732301 + 29 -0.769161944023098 -0.397493552194681 0.489427714413126 + 29 -0.123774552568772 0.161040089954219 0.810109393696446 + 29 -0.008472018866821 0.384038566309083 0.102948837763797 + 29 0.157421562892353 -0.092326369863621 -0.255609170488558 + 29 -0.425678160950509 0.198168889078368 0.716307406826181 + 29 1.172131238376239 0.399118954276605 -0.417787790783008 + 29 -0.405362348580953 -0.317428895047268 0.177491946722446 + 29 -0.359175499345979 0.492277481157852 -0.376240867278219 + 29 -0.293361104251638 -0.294823519099750 -0.125004079072323 + 29 0.283182676777129 0.067792543892233 0.505836899971350 + 29 -0.222036413208590 -0.155351318675577 0.246566459603110 + 29 -0.090469632197943 -0.512692365726181 0.340181883444718 + 29 0.388168772733208 -0.149468463190190 -0.371318304151863 + 29 -0.849132098912683 -0.724678782774360 -0.098763054054061 + 29 -0.075424692035801 0.970323040873881 -0.758627308169326 + 29 0.327303891880444 0.548234904924335 0.739235708604249 + 29 0.219444440557742 -0.178685521101510 -1.019264969436468 + 29 0.265461379740223 0.041361140953454 -0.462544739217744 + 29 -0.420359884151536 -0.348680290026778 0.885464891277428 + 29 0.411393596383888 1.056765208473421 -0.369614801554646 + 29 0.131645947731391 0.207156725716070 -0.279745221014891 + 29 0.414523834911960 -0.508143644257451 -0.994881245430440 + 29 0.463560199612702 -0.460242178049519 -0.157713867038852 + 29 0.021390452209841 -0.461156976681950 0.346742430840027 + 29 -0.015801595208615 -0.697668920835858 0.162694444874840 + 29 0.271773856255529 -0.113126923150384 -0.948785961441431 + 29 -0.002574340515239 0.451701539906864 0.002026770523503 + 29 0.370895596948205 0.192133216437911 -0.135619271085809 + 29 -0.526915809303327 -0.544593215190039 -0.102339979595518 + 29 0.150971406083979 -0.120580147799993 0.935662921674395 + 29 0.260095008688084 -0.483594129196599 0.678022557215428 + 29 0.377871279132504 0.599802894351561 0.774302830695817 + 29 0.100358501297440 -0.271779333393003 0.095404907416145 + 29 0.119310914842376 0.000189413476346 0.655312870802278 + 29 -0.277316858734130 0.431186149464367 0.420787048698515 + 29 0.351743316015138 -0.499684857926993 0.359948924272803 + 29 0.052652391097914 0.404440936118757 -0.096484892284243 + 29 -0.283603341926606 -0.175920300157893 0.568657684766396 + 29 0.617429483925820 -0.165372348052790 0.250964951996825 + 29 -0.073139475622326 0.268280283702517 -0.447181270272132 + 29 0.286974726767346 -0.566670427900395 0.388907506267358 + 29 -0.938527094202300 0.225805107358918 -0.511825877417655 + 29 -0.919993100112468 -0.340461556063638 0.149006594597449 + 29 0.562309529442511 0.375091191171274 -0.363053121209691 + 29 -0.588068745152001 0.441680268983474 0.194582058271454 + 29 -0.548278500575529 -0.397228034359840 -0.301230368796509 + 29 0.896035662060243 0.845957256365067 0.153537891710662 + 29 0.589147181897070 -0.341722431937872 -0.213802078613235 + 29 0.631321804597995 0.210961623403363 0.475614608356592 + 29 -0.828969016714618 -0.376541344815028 0.419946121946165 + 29 -0.418999148121211 0.664222867552737 -0.623265904036985 + 29 0.113713272950375 0.485267273681101 0.415380330806651 + 29 0.190138331430276 -0.462199808587439 -0.909024854936987 + 29 -0.366868698868208 0.091628859866682 0.280477890589298 + 29 -0.176140770568788 0.790780488589708 -0.635260245911845 + 29 0.393818378991900 -0.097991599317980 -0.778483925420986 + 29 -0.041534150446993 0.489979312432184 0.711056266804073 + 29 -0.372964233801012 0.336564523323043 -0.570854248088671 + 29 0.133534886602632 0.250937501118683 0.729775931199000 + 29 0.469714950765252 -0.173184432052025 -0.549720327128516 + 29 0.125126533976082 -0.587388295189053 -0.251936078724350 + 29 -0.154456235644987 0.301877009280418 0.427208496663395 + 29 -0.070894343897639 0.148442899472415 0.354511549508635 + Velocity (bohr/fs) + 29 0.003910741852918 -0.000856738034314 -0.005974614912304 + 29 0.003561516244538 -0.013682060353098 0.000566586829394 + 29 0.002207461331619 0.002275444650205 0.002468105145650 + 29 -0.006287219769546 0.000891036351023 -0.002422985551067 + 29 -0.004282210757984 0.001968421676720 -0.001107402833733 + 29 0.003279277565413 -0.004192098112087 0.006693944843413 + 29 0.002033439900334 0.002122344083093 0.008907662946371 + 29 -0.009025140938574 -0.006987966005992 0.003970399163016 + 29 -0.005305460130914 0.004841108052938 0.001774620449289 + 29 0.004413307704911 -0.002030607837311 -0.003106093604947 + 29 -0.004865430250052 0.000952286251576 0.002257623809065 + 29 0.001420913465883 -0.000175428081155 0.005505834741784 + 29 -0.003269298042215 -0.001542262206803 -0.001627485373773 + 29 0.006660124640002 0.003496254689907 0.001258950584499 + 29 -0.002683315467800 -0.010179055404311 0.003073766265656 + 29 0.005358023177367 0.003935812298672 0.005489777204771 + 29 -0.001565565905803 -0.002070910363648 0.006875952570766 + 29 0.004771619616218 0.004653803594693 0.000451868947662 + 29 -0.000008577107648 0.001385191911768 0.002008346715726 + 29 0.007848649340547 -0.005260973996017 -0.000156714921723 + 29 0.001588458565360 0.002716035070657 0.004716329467764 + 29 -0.000231815979554 -0.003044721080618 0.012079208252350 + 29 0.009187780718026 -0.001125666631558 0.006465540910977 + 29 0.004701592828359 -0.002852060995221 0.004200976453808 + 29 -0.006577882033134 -0.003544914445221 -0.001060007852921 + 29 -0.004176700257262 0.002886488661756 0.004037983456845 + 29 -0.005448727778240 0.008308587187994 0.006999431694114 + 29 0.005174201544427 -0.001032030692886 -0.003236638716085 + 29 0.002877196081011 -0.004461408050023 0.000132570928988 + 29 -0.001620378880291 0.001707463930843 0.006134578037145 + 29 0.000754466022367 0.010425196045371 0.001907314231907 + 29 0.000145479651245 0.004924025995123 -0.004580111900060 + 29 0.000939625748899 -0.000388947284722 -0.000525835522517 + 29 -0.002138234783435 0.009644106021495 -0.000046220281073 + 29 -0.002966381504790 -0.004041237029737 0.006148695560875 + 29 -0.001119157107194 -0.003993356925894 -0.002033687028603 + 29 0.002402296344165 -0.009779456236880 0.006124417060963 + 29 0.008836857753272 0.010735749633120 -0.000215775822137 + 29 -0.004072735384227 -0.001022014121841 0.001757976685582 + 29 -0.008338123795481 0.003610235876716 0.012250666453464 + 29 -0.008365315353250 -0.004116400057360 0.000980800560263 + 29 0.002220191202213 -0.001594059964389 -0.000148801484825 + 29 0.003054266507746 -0.000594994641351 0.004691674744650 + 29 0.002862436307442 0.000071068408693 -0.007244059489879 + 29 -0.006550305281491 0.001836431723688 0.010325159714030 + 29 0.005004885577927 -0.009626699434954 0.004008112870751 + 29 0.007492921201631 0.001720942352835 0.003071299203672 + 29 -0.002331666870987 0.002026316863826 0.005335701441872 + 29 0.004248568547784 -0.002578432730769 0.001708323176586 + 29 0.001146231571025 0.001814540056405 -0.011171988409132 + 29 0.001998018975714 0.000910193479241 0.006922846381893 + 29 0.008375674513414 0.001398478867488 -0.007689565240393 + 29 -0.002688732313888 -0.001468677233752 0.001063352887232 + 29 0.002129759273552 0.004948349779631 -0.000827702121634 + 29 0.006722402571000 0.007531455303436 0.001696696607284 + 29 0.000730183406272 -0.006352074992387 -0.008449191395716 + 29 -0.001271554298777 0.011355808702102 0.000006080103072 + 29 -0.002971447617566 -0.001766217174612 0.005102599003622 + 29 0.004267425580743 0.000984919617263 0.004242979086376 + 29 0.007920384695740 -0.005258787080915 0.006310056996396 + 29 0.004278303559123 0.000799902187325 -0.006559320588165 + 29 -0.004577922211850 0.000240808109989 0.000028175897705 + 29 -0.000791045862928 -0.002710388310372 -0.002033449470771 + 29 0.005781430272209 -0.003997596625489 0.009139254407018 + 29 -0.006573531139413 -0.000143812584843 0.010035687195820 + 29 -0.005155637184148 0.002288642052474 -0.006627195073242 + 29 0.001027431199832 -0.007470069408576 0.001307767084206 + 29 0.004963549893755 -0.007169948652776 -0.001923331205801 + 29 -0.006667658239876 0.003555330498482 0.003501533134372 + 29 -0.010615363410893 0.003883626399024 0.003286145271602 + 29 0.006707747308400 -0.001029059612733 -0.004571068071919 + 29 -0.003319569862997 -0.013862861021108 -0.009395419633644 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459077E+06 + 29 0.1661818911E+03 -0.1678789041E+04 0.1899668566E+02 + 29 0.1662333506E+03 -0.1678850277E+04 0.1899847615E+02 + 29 0.1661914713E+03 -0.1678760415E+04 0.1899882400E+02 + 29 0.1662034310E+03 -0.1678427605E+04 0.1900217085E+02 + 29 0.1662385733E+03 -0.1678502285E+04 0.1900140425E+02 + 29 0.1662580646E+03 -0.1678211053E+04 0.1900384554E+02 + 29 0.1662096667E+03 -0.1678519873E+04 0.1900454010E+02 + 29 0.1662017151E+03 -0.1679073204E+04 0.1899185959E+02 + 29 0.1663069896E+03 -0.1678633332E+04 0.1900029090E+02 + 29 0.1662191190E+03 -0.1679177173E+04 0.1899425526E+02 + 29 0.1662154541E+03 -0.1678401019E+04 0.1900257903E+02 + 29 0.1663036166E+03 -0.1678513532E+04 0.1900196689E+02 + 29 0.1661828221E+03 -0.1678458613E+04 0.1899945727E+02 + 29 0.1662893353E+03 -0.1678210951E+04 0.1900419949E+02 + 29 0.1662739136E+03 -0.1678911983E+04 0.1899621661E+02 + 29 0.1662346494E+03 -0.1678420846E+04 0.1900196455E+02 + 29 0.1662816831E+03 -0.1678509135E+04 0.1900100536E+02 + 29 0.1661457452E+03 -0.1678653034E+04 0.1900245065E+02 + 29 0.1662249895E+03 -0.1678718362E+04 0.1899697447E+02 + 29 0.1662083561E+03 -0.1678766805E+04 0.1899472381E+02 + 29 0.1662223650E+03 -0.1678478182E+04 0.1899937426E+02 + 29 0.1662648950E+03 -0.1679002424E+04 0.1899531365E+02 + 29 0.1662519626E+03 -0.1678709812E+04 0.1900052441E+02 + 29 0.1662138462E+03 -0.1678624231E+04 0.1899867342E+02 + 29 0.1661973190E+03 -0.1679147369E+04 0.1899194837E+02 + 29 0.1663116811E+03 -0.1678091399E+04 0.1900583875E+02 + 29 0.1662253392E+03 -0.1678313321E+04 0.1899830249E+02 + 29 0.1663348938E+03 -0.1678565042E+04 0.1900005539E+02 + 29 0.1663436972E+03 -0.1677952780E+04 0.1900809979E+02 + 29 0.1661721614E+03 -0.1678618213E+04 0.1899557433E+02 + 29 0.1662883395E+03 -0.1678224308E+04 0.1900264679E+02 + 29 0.1662031112E+03 -0.1678339994E+04 0.1900184319E+02 + 29 0.1661722341E+03 -0.1678583418E+04 0.1900117264E+02 + 29 0.1663395590E+03 -0.1678045366E+04 0.1900882628E+02 + 29 0.1662406541E+03 -0.1678596442E+04 0.1899537671E+02 + 29 0.1661693656E+03 -0.1678784057E+04 0.1899520422E+02 + 29 0.1663018302E+03 -0.1678603952E+04 0.1899844145E+02 + 29 0.1662771063E+03 -0.1678580706E+04 0.1900101252E+02 + 29 0.1662060359E+03 -0.1678655382E+04 0.1899398927E+02 + 29 0.1662284469E+03 -0.1678492248E+04 0.1900049420E+02 + 29 0.1662199295E+03 -0.1678425565E+04 0.1900394800E+02 + 29 0.1661960281E+03 -0.1678622385E+04 0.1899733094E+02 + 29 0.1662159295E+03 -0.1678464121E+04 0.1899799854E+02 + 29 0.1662665649E+03 -0.1678278060E+04 0.1900264258E+02 + 29 0.1662062411E+03 -0.1678773804E+04 0.1899757483E+02 + 29 0.1662405779E+03 -0.1678500335E+04 0.1900000951E+02 + 29 0.1662454849E+03 -0.1678313525E+04 0.1900230399E+02 + 29 0.1661548897E+03 -0.1679044753E+04 0.1899345975E+02 + 29 0.1662455802E+03 -0.1678015394E+04 0.1900395401E+02 + 29 0.1662694005E+03 -0.1678373805E+04 0.1899921164E+02 + 29 0.1663870961E+03 -0.1678270538E+04 0.1900139164E+02 + 29 0.1663408086E+03 -0.1677991684E+04 0.1900486781E+02 + 29 0.1663162618E+03 -0.1678292380E+04 0.1899980458E+02 + 29 0.1662790984E+03 -0.1678238923E+04 0.1900140148E+02 + 29 0.1661895302E+03 -0.1678393188E+04 0.1900004708E+02 + 29 0.1662888983E+03 -0.1678044427E+04 0.1900377563E+02 + 29 0.1662422463E+03 -0.1678278599E+04 0.1900026354E+02 + 29 0.1661861024E+03 -0.1678481569E+04 0.1899866230E+02 + 29 0.1662775313E+03 -0.1678614132E+04 0.1899899801E+02 + 29 0.1662013923E+03 -0.1678296123E+04 0.1900261094E+02 + 29 0.1662376342E+03 -0.1678377822E+04 0.1899972238E+02 + 29 0.1662300443E+03 -0.1678686456E+04 0.1899552286E+02 + 29 0.1662558710E+03 -0.1678151517E+04 0.1900618634E+02 + 29 0.1662277919E+03 -0.1678749442E+04 0.1899628062E+02 + 29 0.1662756446E+03 -0.1678248329E+04 0.1900099139E+02 + 29 0.1662227320E+03 -0.1678601832E+04 0.1899646449E+02 + 29 0.1662755255E+03 -0.1677870486E+04 0.1900709429E+02 + 29 0.1662320457E+03 -0.1678288176E+04 0.1899920046E+02 + 29 0.1662392354E+03 -0.1678327773E+04 0.1900026498E+02 + 29 0.1662465302E+03 -0.1677999956E+04 0.1900528998E+02 + 29 0.1662692215E+03 -0.1678599675E+04 0.1899846321E+02 + 29 0.1661684628E+03 -0.1678487132E+04 0.1899762024E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7600000000E+02, Etot,Ep,Ek (eV) = -0.3576702749E+06 -0.3576766182E+06 0.6343373221E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7600000000E+02 0.68159E+03 0.50000E+03 0.45225E+03 0.10000E+03 0.34371E+05 + TOTAL MOMENTUM + 0.20209E+01 -0.18723E+01 0.85106E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.8953314902E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.719494E+03 -0.192775E+01 0.132443E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.192775E+01 0.720855E+03 -0.281041E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.132443E+00 -0.281048E+00 0.720449E+03 + Pressure Internal(Hartree/bohr^3) + -0.4583820539E-02 0.1228150951E-04 -0.8437811439E-06 + 0.1228150951E-04 -0.4592490802E-02 0.1790503631E-05 + -0.8437811439E-06 0.1790503631E-05 -0.4589907003E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999222731789209 0.997501654448746 0.996400458988205 1 1 1 + 29 0.154005772618138 0.168991402728568 0.981159835117137 1 1 1 + 29 0.157542755355240 0.983637157587713 0.242638371043339 1 1 1 + 29 0.007343488418086 0.168314418408874 0.262243046473321 1 1 1 + 29 0.970852061484918 0.999367778591095 0.475212321215336 1 1 1 + 29 0.164355593578727 0.149791359434262 0.506445978101119 1 1 1 + 29 0.178656453624595 0.989801069901079 0.739181376188457 1 1 1 + 29 0.000942776342499 0.157428625419734 0.730344904798055 1 1 1 + 29 0.991211055323521 0.313433631237538 0.022330458195254 1 1 1 + 29 0.147466718938265 0.478380239897610 0.025188194674050 1 1 1 + 29 0.168176330018172 0.336774389160387 0.295862695836985 1 1 1 + 29 0.008851680792943 0.515030672208481 0.271442059795848 1 1 1 + 29 0.999792722262080 0.332502794183005 0.505335845942353 1 1 1 + 29 0.164145757250231 0.501637528605302 0.537423770301120 1 1 1 + 29 0.192911275417985 0.327507065087720 0.737174718724559 1 1 1 + 29 0.990813279049661 0.488558591168273 0.769488597645781 1 1 1 + 29 0.990922516425356 0.682032616125648 0.998011416307429 1 1 1 + 29 0.162854402790172 0.827932635049737 0.993989417240199 1 1 1 + 29 0.177483086054872 0.668887542116098 0.285445205780954 1 1 1 + 29 0.000183810985548 0.820187784253546 0.269235693016959 1 1 1 + 29 0.997852321457403 0.658255446717539 0.529955937631783 1 1 1 + 29 0.185904716055893 0.827739819245156 0.513881063652452 1 1 1 + 29 0.154489932150889 0.648530544476546 0.779237967703821 1 1 1 + 29 0.001510200448306 0.853274675370068 0.723843306284840 1 1 1 + 29 0.334147398055508 0.014930644380190 0.021755203620620 1 1 1 + 29 0.507131634041442 0.158511135308114 0.965142798860562 1 1 1 + 29 0.506466870529017 0.003453518634368 0.240270780916317 1 1 1 + 29 0.324008470124163 0.163453404374972 0.277537627812440 1 1 1 + 29 0.348755613462215 0.010564826541025 0.493435049230548 1 1 1 + 29 0.513907630205713 0.179180618031489 0.496499015353074 1 1 1 + 29 0.518596650641755 0.998183969595446 0.713718731053341 1 1 1 + 29 0.345827689366248 0.155851403187915 0.741300133639047 1 1 1 + 29 0.326109277675476 0.311399901417267 0.024398506827384 1 1 1 + 29 0.500528221795796 0.496322267180509 0.020948438617698 1 1 1 + 29 0.506074328429531 0.325285401852513 0.220923862199059 1 1 1 + 29 0.330592828903362 0.502543881027279 0.258984276741481 1 1 1 + 29 0.351368127534284 0.334625375534745 0.501965924286067 1 1 1 + 29 0.495336765347997 0.493605966333124 0.509363323516995 1 1 1 + 29 0.502854669427303 0.338347783789953 0.782538629550013 1 1 1 + 29 0.331545653842842 0.493777655382505 0.812145143877714 1 1 1 + 29 0.337233708042224 0.678479326558416 0.038467132423522 1 1 1 + 29 0.510338035237255 0.827396966668700 0.021157145881346 1 1 1 + 29 0.497541118314641 0.667079269540958 0.283035154188230 1 1 1 + 29 0.335241116978524 0.845561140385771 0.263163527157126 1 1 1 + 29 0.337972502704878 0.651733330433604 0.546253500727584 1 1 1 + 29 0.501747134963071 0.833779692807296 0.501839525816094 1 1 1 + 29 0.495781970132619 0.658263077759570 0.784042357285613 1 1 1 + 29 0.352678881979648 0.835634117666207 0.775060730639990 1 1 1 + 29 0.662161084545185 0.002206987209157 0.975977913574186 1 1 1 + 29 0.839119077216038 0.155250632901379 0.996012875647053 1 1 1 + 29 0.815567579992633 0.011499615049380 0.232750656909511 1 1 1 + 29 0.652065682921051 0.163847815333032 0.231622075388557 1 1 1 + 29 0.678560430829230 0.010298449401968 0.486226342160065 1 1 1 + 29 0.823297304649344 0.180362722244859 0.503365903149358 1 1 1 + 29 0.821779464190773 0.992756293417257 0.738772003328931 1 1 1 + 29 0.682046542361118 0.182606443360980 0.750126443002173 1 1 1 + 29 0.682707745135427 0.337216360600542 0.994901572381232 1 1 1 + 29 0.851288235196796 0.498646403548334 0.032045164126944 1 1 1 + 29 0.814948050681818 0.320299503780800 0.258450823262231 1 1 1 + 29 0.661426070238160 0.507831146721157 0.237885953630800 1 1 1 + 29 0.663765172816701 0.350883498618783 0.513770522317223 1 1 1 + 29 0.835983816220325 0.493279788159272 0.470888755508071 1 1 1 + 29 0.833817427165518 0.341119022912181 0.757751852437098 1 1 1 + 29 0.670803892310944 0.514509852216740 0.741615259806423 1 1 1 + 29 0.675040128716549 0.663782988173996 0.991050059201503 1 1 1 + 29 0.827738312947395 0.846676374258278 0.017417436155670 1 1 1 + 29 0.826995960524064 0.672579418629835 0.237753603810123 1 1 1 + 29 0.667106222346937 0.836614846804745 0.271653642055341 1 1 1 + 29 0.674188220321897 0.659860480024349 0.492709311546705 1 1 1 + 29 0.830711472645267 0.819315436943501 0.498946417064186 1 1 1 + 29 0.836052571521277 0.675134110482034 0.765622455178230 1 1 1 + 29 0.662425658423406 0.825127543684022 0.752301847900873 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000777268210793 -0.002498345551255 -0.003599541011796 1 1 1 + 29 0.154005772618137 0.168991402728569 -0.018840164882862 1 1 1 + 29 0.157542755355241 -0.016362842412288 0.242638371043339 1 1 1 + 29 0.007343488418087 0.168314418408874 0.262243046473321 1 1 1 + 29 -0.029147938515082 -0.000632221408906 0.475212321215335 1 1 1 + 29 0.164355593578727 0.149791359434262 0.506445978101120 1 1 1 + 29 0.178656453624595 -0.010198930098922 0.739181376188458 1 1 1 + 29 0.000942776342500 0.157428625419735 0.730344904798055 1 1 1 + 29 -0.008788944676478 0.313433631237539 0.022330458195255 1 1 1 + 29 0.147466718938264 0.478380239897611 0.025188194674050 1 1 1 + 29 0.168176330018171 0.336774389160387 0.295862695836985 1 1 1 + 29 0.008851680792944 0.515030672208481 0.271442059795849 1 1 1 + 29 -0.000207277737921 0.332502794183005 0.505335845942353 1 1 1 + 29 0.164145757250231 0.501637528605301 0.537423770301120 1 1 1 + 29 0.192911275417986 0.327507065087719 0.737174718724559 1 1 1 + 29 -0.009186720950339 0.488558591168272 0.769488597645782 1 1 1 + 29 -0.009077483574644 0.682032616125647 -0.001988583692570 1 1 1 + 29 0.162854402790173 0.827932635049736 -0.006010582759802 1 1 1 + 29 0.177483086054872 0.668887542116098 0.285445205780954 1 1 1 + 29 0.000183810985548 0.820187784253546 0.269235693016958 1 1 1 + 29 -0.002147678542596 0.658255446717539 0.529955937631783 1 1 1 + 29 0.185904716055893 0.827739819245155 0.513881063652453 1 1 1 + 29 0.154489932150888 0.648530544476546 0.779237967703820 1 1 1 + 29 0.001510200448306 0.853274675370068 0.723843306284839 1 1 1 + 29 0.334147398055507 0.014930644380190 0.021755203620620 1 1 1 + 29 0.507131634041442 0.158511135308114 -0.034857201139438 1 1 1 + 29 0.506466870529016 0.003453518634368 0.240270780916318 1 1 1 + 29 0.324008470124163 0.163453404374972 0.277537627812440 1 1 1 + 29 0.348755613462214 0.010564826541026 0.493435049230548 1 1 1 + 29 0.513907630205714 0.179180618031489 0.496499015353075 1 1 1 + 29 0.518596650641755 -0.001816030404555 0.713718731053342 1 1 1 + 29 0.345827689366248 0.155851403187915 0.741300133639048 1 1 1 + 29 0.326109277675477 0.311399901417267 0.024398506827385 1 1 1 + 29 0.500528221795796 0.496322267180509 0.020948438617698 1 1 1 + 29 0.506074328429530 0.325285401852513 0.220923862199059 1 1 1 + 29 0.330592828903362 0.502543881027279 0.258984276741480 1 1 1 + 29 0.351368127534284 0.334625375534744 0.501965924286068 1 1 1 + 29 0.495336765347997 0.493605966333123 0.509363323516995 1 1 1 + 29 0.502854669427303 0.338347783789953 0.782538629550013 1 1 1 + 29 0.331545653842842 0.493777655382505 0.812145143877715 1 1 1 + 29 0.337233708042223 0.678479326558416 0.038467132423522 1 1 1 + 29 0.510338035237255 0.827396966668700 0.021157145881346 1 1 1 + 29 0.497541118314641 0.667079269540958 0.283035154188230 1 1 1 + 29 0.335241116978525 0.845561140385771 0.263163527157126 1 1 1 + 29 0.337972502704878 0.651733330433603 0.546253500727584 1 1 1 + 29 0.501747134963072 0.833779692807296 0.501839525816094 1 1 1 + 29 0.495781970132619 0.658263077759570 0.784042357285612 1 1 1 + 29 0.352678881979648 0.835634117666207 0.775060730639990 1 1 1 + 29 0.662161084545185 0.002206987209156 -0.024022086425816 1 1 1 + 29 0.839119077216038 0.155250632901379 -0.003987124352947 1 1 1 + 29 0.815567579992634 0.011499615049381 0.232750656909511 1 1 1 + 29 0.652065682921052 0.163847815333031 0.231622075388557 1 1 1 + 29 0.678560430829229 0.010298449401968 0.486226342160066 1 1 1 + 29 0.823297304649344 0.180362722244859 0.503365903149358 1 1 1 + 29 0.821779464190775 -0.007243706582743 0.738772003328932 1 1 1 + 29 0.682046542361118 0.182606443360979 0.750126443002173 1 1 1 + 29 0.682707745135429 0.337216360600543 -0.005098427618769 1 1 1 + 29 0.851288235196797 0.498646403548334 0.032045164126943 1 1 1 + 29 0.814948050681819 0.320299503780801 0.258450823262231 1 1 1 + 29 0.661426070238160 0.507831146721157 0.237885953630800 1 1 1 + 29 0.663765172816701 0.350883498618783 0.513770522317222 1 1 1 + 29 0.835983816220324 0.493279788159271 0.470888755508071 1 1 1 + 29 0.833817427165518 0.341119022912182 0.757751852437098 1 1 1 + 29 0.670803892310945 0.514509852216741 0.741615259806423 1 1 1 + 29 0.675040128716548 0.663782988173996 -0.008949940798496 1 1 1 + 29 0.827738312947395 0.846676374258277 0.017417436155670 1 1 1 + 29 0.826995960524064 0.672579418629835 0.237753603810123 1 1 1 + 29 0.667106222346935 0.836614846804746 0.271653642055340 1 1 1 + 29 0.674188220321896 0.659860480024348 0.492709311546705 1 1 1 + 29 0.830711472645266 0.819315436943502 0.498946417064187 1 1 1 + 29 0.836052571521277 0.675134110482034 0.765622455178230 1 1 1 + 29 0.662425658423407 0.825127543684022 0.752301847900872 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.097889268099248 0.108339945901544 -0.040744450823689 + 29 -0.649584256678126 0.667173606811234 -0.439538016465672 + 29 -0.094886159898423 -0.775845137070819 -0.635379876944489 + 29 0.424000940303141 0.420517236968024 0.175676670456128 + 29 -0.793709487079611 -0.195425713935943 -0.193569470578103 + 29 0.022438445415515 -0.244288878001358 0.005627986811257 + 29 0.027510103962034 -0.536361781688467 -0.750528064654501 + 29 0.513140048586856 -0.016570632831116 -0.494693175150885 + 29 -0.059071441565467 -1.007188940510294 0.548266802533784 + 29 -0.738636508549680 -0.389109022412825 0.447738438716424 + 29 -0.150383624358091 0.180696849409299 0.805825907092448 + 29 -0.011435794531464 0.382301212357853 0.118752770848581 + 29 0.138553961921941 -0.104469067110772 -0.282638974492346 + 29 -0.401450364449157 0.233519038343064 0.699545728492072 + 29 1.176683132121834 0.351415445676279 -0.405463296116974 + 29 -0.380913319611084 -0.296686732947842 0.191986858398812 + 29 -0.376519655764181 0.484206304016061 -0.346011278599999 + 29 -0.271585684122163 -0.277241181681285 -0.137279616811563 + 29 0.271020771230504 0.071692944192475 0.495185018540560 + 29 -0.177767285914026 -0.178837092644190 0.221606906577965 + 29 -0.098807579542101 -0.502190920466603 0.352316886513110 + 29 0.371732901344420 -0.161891366362271 -0.328671108490813 + 29 -0.810605336791808 -0.743644646882299 -0.103458937076717 + 29 -0.047100943236229 0.958274693534496 -0.736246820946716 + 29 0.296085520971122 0.536765567935341 0.748058928467245 + 29 0.196079287033298 -0.159531522453481 -1.011879203187341 + 29 0.221630935475799 0.073774069592774 -0.421897600907319 + 29 -0.393791386433423 -0.349186169286591 0.860171240488449 + 29 0.426816236397464 1.053936112608847 -0.378731479686780 + 29 0.096392862220676 0.209361951571628 -0.238637645453502 + 29 0.406416596810651 -0.444581630187494 -0.993231442049949 + 29 0.456953937309708 -0.427754306115746 -0.188155009735643 + 29 0.035407263806925 -0.454562255551668 0.337145018301107 + 29 -0.041537433139467 -0.650330890417474 0.124347037674671 + 29 0.255121182771895 -0.146054356250773 -0.921746546136487 + 29 -0.010950227999459 0.450516892890923 -0.028123935288608 + 29 0.370197819596566 0.120915297764249 -0.107836311000403 + 29 -0.481469791056312 -0.490980711808824 -0.114075757297065 + 29 0.132980959874982 -0.143436935703296 0.942124029233392 + 29 0.226165003908885 -0.461721607127106 0.712093089914210 + 29 0.335361919513758 0.584216267719842 0.770586422424882 + 29 0.110630755697857 -0.286654375014519 0.080339793072023 + 29 0.154057756928131 0.007917921494934 0.689709000091181 + 29 -0.263451980717962 0.434743590649682 0.377406028420585 + 29 0.306216334125482 -0.483904188600238 0.380447002924562 + 29 0.085664430603344 0.358942926297264 -0.096809079400346 + 29 -0.234250299026210 -0.164654287966463 0.585460792233573 + 29 0.585412761363515 -0.163076687477414 0.258873154024379 + 29 -0.042024370985984 0.262751872457848 -0.435555167723298 + 29 0.299723206118113 -0.554830211470396 0.330836277680149 + 29 -0.937609963635382 0.223794400886841 -0.458578093548596 + 29 -0.884560960528737 -0.339062290881545 0.118298709656144 + 29 0.548958239385631 0.365007532500431 -0.357586890823337 + 29 -0.574046166599307 0.477321562750311 0.199069993359922 + 29 -0.516156515549627 -0.344914173202484 -0.290810310723453 + 29 0.923253340939977 0.808830455986500 0.105708325458208 + 29 0.591721062822165 -0.293820038609115 -0.200972716260901 + 29 0.609743262051475 0.201055282201252 0.499976543223837 + 29 -0.822588996469455 -0.369070993351668 0.456797430683834 + 29 -0.357659973817365 0.648361769172219 -0.598584949354378 + 29 0.152480305194496 0.488532534551264 0.377072024823713 + 29 0.156989088646408 -0.478789735775998 -0.928293061599500 + 29 -0.379241288322666 0.071403342527121 0.267745811269061 + 29 -0.169191499130250 0.779465771977429 -0.612125034710376 + 29 0.347787334545874 -0.101213727376755 -0.753246925227159 + 29 -0.070065818236866 0.514225846431927 0.678967283071309 + 29 -0.379947182728646 0.281106084947727 -0.585496159079781 + 29 0.163907574356415 0.210879547780283 0.737144439224259 + 29 0.442196472354038 -0.134406082705874 -0.551496349085147 + 29 0.052894376983183 -0.578910457070353 -0.235445273456236 + 29 -0.115065783247350 0.305888082479417 0.382925698170418 + 29 -0.093993371082847 0.068218409255772 0.300097998962581 + Velocity (bohr/fs) + 29 0.004329769404497 -0.000972580510553 -0.006556773784628 + 29 0.004112747347929 -0.015242032894567 0.000753761090758 + 29 0.002456362284673 0.002734459483890 0.002901351089286 + 29 -0.007039716578764 0.000853381438655 -0.002716396005449 + 29 -0.004469113379775 0.002225820501324 -0.001159437002917 + 29 0.003599107022337 -0.004533908776594 0.007358360018647 + 29 0.002226118964731 0.002493787556930 0.010016252490786 + 29 -0.010076439091506 -0.007676560412580 0.004514777356890 + 29 -0.005817895418393 0.005626578833604 0.001785234250934 + 29 0.005075669028465 -0.002112514105222 -0.003553593915532 + 29 -0.005304138003676 0.000994785131327 0.002237077606451 + 29 0.001564084921433 -0.000308099095208 0.006015615854152 + 29 -0.003636373738936 -0.001664782310081 -0.001707010506352 + 29 0.007441668584960 0.003776177365310 0.001170004658632 + 29 -0.003301617941995 -0.011296214894725 0.003500928667705 + 29 0.006004963520708 0.004416533131565 0.005975727832717 + 29 -0.001609258930520 -0.002422207694162 0.007663000056955 + 29 0.005327391793649 0.005199024635184 0.000535930481350 + 29 -0.000092853084466 0.001500844318504 0.002055778194583 + 29 0.008683112915879 -0.005729665578101 -0.000242653865542 + 29 0.001773655396554 0.003136755261694 0.005077351250148 + 29 -0.000369080523221 -0.003298213717420 0.013376210670753 + 29 0.010344021477554 -0.001015673227911 0.007133815491352 + 29 0.005183854673354 -0.003423750934163 0.004840445458717 + 29 -0.007320641758634 -0.004057959861363 -0.001388476153119 + 29 -0.004651288885254 0.003222158873040 0.004742103180201 + 29 -0.006059577132291 0.009110905141537 0.007823076645395 + 29 0.005807204095891 -0.001028784671603 -0.003818724575004 + 29 0.003034850162838 -0.005219275572330 0.000258305299497 + 29 -0.001814559856869 0.001813204192844 0.006817797686127 + 29 0.000705310402511 0.011597075387999 0.002394763346104 + 29 0.000021257083604 0.005543465144014 -0.004979877378534 + 29 0.001023770433570 -0.000289464867495 -0.000680662199328 + 29 -0.002340541956421 0.010798434717800 -0.000093991208365 + 29 -0.003338336827076 -0.004400891923089 0.007036860645468 + 29 -0.001227527083034 -0.004523125615676 -0.002230383614167 + 29 0.002527721006960 -0.010791335706274 0.006765246741545 + 29 0.009860425048591 0.011950737440685 -0.000204483077973 + 29 -0.004517261009194 -0.001083091679631 0.001648720624758 + 29 -0.009233889655466 0.004108697164549 0.013249938792053 + 29 -0.009297932251258 -0.004700729381830 0.000844989748194 + 29 0.002407452938556 -0.001667248910450 -0.000189937522730 + 29 0.003314420002749 -0.000654911935481 0.004952033428066 + 29 0.003226225895423 -0.000052277762319 -0.008078853245601 + 29 -0.007295548739529 0.002165667129029 0.011232287755734 + 29 0.005477800308584 -0.010691302816943 0.004432615697492 + 29 0.008310063089819 0.001941985162448 0.003200544836742 + 29 -0.002742764114010 0.002275659791954 0.005785322640334 + 29 0.004685030851038 -0.002912739321290 0.002009738185197 + 29 0.001170986900250 0.002162377050431 -0.012382466509377 + 29 0.002477559382122 0.000932302224232 0.007751876787276 + 29 0.009473600892998 0.001638735784152 -0.008488388690268 + 29 -0.003121268789350 -0.001724978236664 0.001276738922640 + 29 0.002514807034145 0.005298162806186 -0.000968616177046 + 29 0.007545814436328 0.008386163040087 0.001953203277771 + 29 0.000528340798968 -0.007227825420126 -0.009321739508264 + 29 -0.001574762410504 0.012571745184465 0.000069120145994 + 29 -0.003451413936711 -0.002002481323438 0.005459109908805 + 29 0.004937037064252 0.001194327468516 0.004529568155164 + 29 0.008818656884484 -0.005975168283454 0.007116487953459 + 29 0.004660289670122 0.000732217426289 -0.007325699959107 + 29 -0.005081795399853 0.000406220720474 0.000307545481477 + 29 -0.000756763862658 -0.003002313704593 -0.002316580935602 + 29 0.006403760489421 -0.004628348534756 0.010228632467259 + 29 -0.007333657937374 -0.000128011452187 0.011256304652876 + 29 -0.005647445668656 0.002363245740761 -0.007490228750861 + 29 0.001242131665043 -0.008299983399752 0.001610856705901 + 29 0.005408432029960 -0.007946793223104 -0.002333900072473 + 29 -0.007462708606980 0.003952372104111 0.004012740129605 + 29 -0.011689378889816 0.004442324737704 0.003683697214672 + 29 0.007410047143807 -0.001222070381800 -0.005143966173425 + 29 -0.003622226531709 -0.015263062309357 -0.010420832137465 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459078E+06 + 29 0.1661842365E+03 -0.1678791491E+04 0.1899678770E+02 + 29 0.1662282907E+03 -0.1678846614E+04 0.1899830991E+02 + 29 0.1661905766E+03 -0.1678753614E+04 0.1899872998E+02 + 29 0.1662008255E+03 -0.1678422660E+04 0.1900216893E+02 + 29 0.1662380017E+03 -0.1678508306E+04 0.1900157291E+02 + 29 0.1662511579E+03 -0.1678211374E+04 0.1900360340E+02 + 29 0.1662122785E+03 -0.1678495986E+04 0.1900464921E+02 + 29 0.1662007070E+03 -0.1679066038E+04 0.1899201292E+02 + 29 0.1663018649E+03 -0.1678630320E+04 0.1900016354E+02 + 29 0.1662204329E+03 -0.1679197750E+04 0.1899474561E+02 + 29 0.1662135299E+03 -0.1678426493E+04 0.1900263717E+02 + 29 0.1662998702E+03 -0.1678506606E+04 0.1900172296E+02 + 29 0.1661821429E+03 -0.1678461167E+04 0.1899942966E+02 + 29 0.1662858846E+03 -0.1678203228E+04 0.1900409473E+02 + 29 0.1662708812E+03 -0.1678917455E+04 0.1899615372E+02 + 29 0.1662293359E+03 -0.1678431032E+04 0.1900188258E+02 + 29 0.1662776156E+03 -0.1678505936E+04 0.1900088781E+02 + 29 0.1661470014E+03 -0.1678634587E+04 0.1900242510E+02 + 29 0.1662260687E+03 -0.1678714479E+04 0.1899705380E+02 + 29 0.1662054215E+03 -0.1678796218E+04 0.1899471876E+02 + 29 0.1662217609E+03 -0.1678479679E+04 0.1899943092E+02 + 29 0.1662614530E+03 -0.1678993510E+04 0.1899515686E+02 + 29 0.1662521190E+03 -0.1678691674E+04 0.1900073325E+02 + 29 0.1662122757E+03 -0.1678628480E+04 0.1899858961E+02 + 29 0.1661986776E+03 -0.1679150603E+04 0.1899226732E+02 + 29 0.1663084318E+03 -0.1678118906E+04 0.1900585103E+02 + 29 0.1662200889E+03 -0.1678346287E+04 0.1899827865E+02 + 29 0.1663315277E+03 -0.1678563729E+04 0.1900007793E+02 + 29 0.1663413953E+03 -0.1677977652E+04 0.1900815657E+02 + 29 0.1661754347E+03 -0.1678605761E+04 0.1899581824E+02 + 29 0.1662827444E+03 -0.1678228475E+04 0.1900255960E+02 + 29 0.1662071998E+03 -0.1678303379E+04 0.1900189626E+02 + 29 0.1661735019E+03 -0.1678568424E+04 0.1900121350E+02 + 29 0.1663335386E+03 -0.1678075414E+04 0.1900883697E+02 + 29 0.1662350001E+03 -0.1678598017E+04 0.1899530305E+02 + 29 0.1661671747E+03 -0.1678787055E+04 0.1899509283E+02 + 29 0.1662958797E+03 -0.1678615576E+04 0.1899852371E+02 + 29 0.1662674238E+03 -0.1678583174E+04 0.1900075195E+02 + 29 0.1662040846E+03 -0.1678668450E+04 0.1899391894E+02 + 29 0.1662304629E+03 -0.1678476998E+04 0.1900059092E+02 + 29 0.1662190643E+03 -0.1678428695E+04 0.1900403051E+02 + 29 0.1661937131E+03 -0.1678625468E+04 0.1899723060E+02 + 29 0.1662177881E+03 -0.1678467753E+04 0.1899812402E+02 + 29 0.1662616334E+03 -0.1678269399E+04 0.1900249829E+02 + 29 0.1662060546E+03 -0.1678769296E+04 0.1899763366E+02 + 29 0.1662371805E+03 -0.1678507664E+04 0.1899992230E+02 + 29 0.1662472246E+03 -0.1678321338E+04 0.1900245181E+02 + 29 0.1661541548E+03 -0.1679046195E+04 0.1899350780E+02 + 29 0.1662402682E+03 -0.1678031580E+04 0.1900400177E+02 + 29 0.1662666445E+03 -0.1678368283E+04 0.1899922798E+02 + 29 0.1663823826E+03 -0.1678277767E+04 0.1900141571E+02 + 29 0.1663347266E+03 -0.1677984049E+04 0.1900464299E+02 + 29 0.1663128010E+03 -0.1678303236E+04 0.1899971450E+02 + 29 0.1662864426E+03 -0.1678220263E+04 0.1900150754E+02 + 29 0.1661897582E+03 -0.1678397119E+04 0.1900019016E+02 + 29 0.1662850233E+03 -0.1678040936E+04 0.1900362397E+02 + 29 0.1662357927E+03 -0.1678292695E+04 0.1900020584E+02 + 29 0.1661895876E+03 -0.1678465738E+04 0.1899875618E+02 + 29 0.1662822963E+03 -0.1678583611E+04 0.1899906435E+02 + 29 0.1662017278E+03 -0.1678283461E+04 0.1900269029E+02 + 29 0.1662375602E+03 -0.1678356621E+04 0.1899960394E+02 + 29 0.1662326650E+03 -0.1678677290E+04 0.1899548166E+02 + 29 0.1662533939E+03 -0.1678140354E+04 0.1900610107E+02 + 29 0.1662231249E+03 -0.1678755785E+04 0.1899620952E+02 + 29 0.1662722495E+03 -0.1678252710E+04 0.1900092243E+02 + 29 0.1662183445E+03 -0.1678607436E+04 0.1899633103E+02 + 29 0.1662742857E+03 -0.1677879497E+04 0.1900710055E+02 + 29 0.1662321979E+03 -0.1678278570E+04 0.1899918889E+02 + 29 0.1662411987E+03 -0.1678310346E+04 0.1900047347E+02 + 29 0.1662425593E+03 -0.1677999893E+04 0.1900520403E+02 + 29 0.1662656680E+03 -0.1678615171E+04 0.1899850161E+02 + 29 0.1661657261E+03 -0.1678480833E+04 0.1899760382E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7700000000E+02, Etot,Ep,Ek (eV) = -0.3576690185E+06 -0.3576767504E+06 0.7731917885E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7700000000E+02 0.83079E+03 0.50000E+03 0.45717E+03 0.10000E+03 0.35202E+05 + TOTAL MOMENTUM + 0.22102E+01 -0.20468E+01 0.93085E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.8137125786E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.719760E+03 -0.174165E+01 0.111399E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.174166E+01 0.721187E+03 -0.242852E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.111400E+00 -0.242843E+00 0.720780E+03 + Pressure Internal(Hartree/bohr^3) + -0.4585516603E-02 0.1109589926E-04 -0.7097130952E-06 + 0.1109589926E-04 -0.4594604433E-02 0.1547156920E-05 + -0.7097130952E-06 0.1547156920E-05 -0.4592013813E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999443761242961 0.997451401962159 0.995900366974896 1 1 1 + 29 0.154219612972062 0.168211061314113 0.981221981696950 1 1 1 + 29 0.157668424652834 0.983781738111420 0.242866509310297 1 1 1 + 29 0.006982268693868 0.168354909030030 0.262033845680726 1 1 1 + 29 0.970630171326951 0.999482418019926 0.475125843253354 1 1 1 + 29 0.164538598178527 0.149562332356724 0.507007628248948 1 1 1 + 29 0.178769550334766 0.989931728895794 0.739953845902907 1 1 1 + 29 0.000426392490901 0.157038074986928 0.730694731164745 1 1 1 + 29 0.990915390824077 0.313727010666244 0.022460989118289 1 1 1 + 29 0.147730185448085 0.478275451534065 0.024912233575376 1 1 1 + 29 0.167907449142616 0.336823751826809 0.296025018968266 1 1 1 + 29 0.008931358226613 0.515012321225755 0.271900024176419 1 1 1 + 29 0.999606696091400 0.332418802139501 0.505208501953213 1 1 1 + 29 0.164527275043266 0.501828069393226 0.537505751204869 1 1 1 + 29 0.192735030637969 0.326929736035662 0.737446216421855 1 1 1 + 29 0.991121538269852 0.488785425322118 0.769942749471340 1 1 1 + 29 0.990843251139363 0.681905964356774 0.998600007472964 1 1 1 + 29 0.163127415851973 0.828199154926752 0.994031767123982 1 1 1 + 29 0.177476466755667 0.668963420269833 0.285596945411648 1 1 1 + 29 0.000626943732777 0.819897446780125 0.269214846814648 1 1 1 + 29 0.997943274664955 0.658418588056358 0.530339830201029 1 1 1 + 29 0.185883335532949 0.827573101860776 0.514905597764632 1 1 1 + 29 0.155022012212147 0.648484052758895 0.779783620451543 1 1 1 + 29 0.001774340060735 0.853093741415204 0.724220524930093 1 1 1 + 29 0.333772775718130 0.014720380598082 0.021641371330479 1 1 1 + 29 0.506893556040989 0.158676228350890 0.965515399669670 1 1 1 + 29 0.506156945067247 0.003916664258974 0.240872387175010 1 1 1 + 29 0.324306755204608 0.163403488872761 0.277237104440345 1 1 1 + 29 0.348907076733748 0.010291848421431 0.493458737217458 1 1 1 + 29 0.513814612212218 0.179271430375364 0.497021961479239 1 1 1 + 29 0.518629704348082 0.998777260734712 0.713911949421577 1 1 1 + 29 0.345825577895923 0.156136503722297 0.740921961073066 1 1 1 + 29 0.326161130731466 0.311388346867927 0.024343013643763 1 1 1 + 29 0.500409400034084 0.496876352669976 0.020939960254709 1 1 1 + 29 0.505902655004435 0.325062457630824 0.221470691251620 1 1 1 + 29 0.330530435601031 0.502310547310236 0.258814312563464 1 1 1 + 29 0.351494178259662 0.334075350952226 0.502483487785604 1 1 1 + 29 0.495841934757771 0.494217579857446 0.509348909825455 1 1 1 + 29 0.502623853151690 0.338293666755786 0.782654611046651 1 1 1 + 29 0.331074153421482 0.493989976808061 0.813149129360393 1 1 1 + 29 0.336758185358693 0.678236020134702 0.038523558264554 1 1 1 + 29 0.510459779317649 0.827314122235202 0.021141804636097 1 1 1 + 29 0.497708715192094 0.667045885223013 0.283405943855617 1 1 1 + 29 0.335407143206459 0.845555441878089 0.262542862258520 1 1 1 + 29 0.337599086575503 0.651846924538995 0.547106942810911 1 1 1 + 29 0.502025305917748 0.833233095606179 0.502178909567737 1 1 1 + 29 0.496206512790610 0.658363057548350 0.784280537745809 1 1 1 + 29 0.352535209595696 0.835751067396286 0.775499646542658 1 1 1 + 29 0.662399803142957 0.002056919453374 0.976135894906446 1 1 1 + 29 0.839176575156464 0.155364555213361 0.995064177478587 1 1 1 + 29 0.815700217102954 0.011545496739328 0.233347212535438 1 1 1 + 29 0.652553983402928 0.163933581309429 0.230972864134987 1 1 1 + 29 0.678397750792456 0.010208113169858 0.486327551843653 1 1 1 + 29 0.823429296685804 0.180629014348348 0.503289875989562 1 1 1 + 29 0.822167083631707 0.993185482197043 0.738924151755009 1 1 1 + 29 0.682066978214530 0.182232961384804 0.749413748900402 1 1 1 + 29 0.682623469198616 0.337858199912835 0.994908955389135 1 1 1 + 29 0.851108329037843 0.498543090686669 0.032456650895782 1 1 1 + 29 0.815205048773449 0.320362863171680 0.258791804971358 1 1 1 + 29 0.661877358041242 0.507522534835756 0.238435473678503 1 1 1 + 29 0.664001273089434 0.350917347806797 0.513207353769341 1 1 1 + 29 0.835724102570809 0.493303806904852 0.470921962926268 1 1 1 + 29 0.833781565046928 0.340965733816355 0.757572206913497 1 1 1 + 29 0.671130967081616 0.514268864879840 0.742402491027785 1 1 1 + 29 0.674664482675799 0.663777180866097 0.991917218268566 1 1 1 + 29 0.827451399600815 0.846793048218619 0.016838543575771 1 1 1 + 29 0.827061828712695 0.672155061500243 0.237882707765409 1 1 1 + 29 0.667380316320660 0.836208954555767 0.271467754116755 1 1 1 + 29 0.673805347045812 0.660062558615776 0.493021409729236 1 1 1 + 29 0.830116221274896 0.819545555872733 0.499230084449590 1 1 1 + 29 0.836430478777340 0.675069780763663 0.765225770507703 1 1 1 + 29 0.662241977289646 0.824350317651456 0.751503215624667 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000556238757041 -0.002548598037842 -0.004099633025105 1 1 1 + 29 0.154219612972061 0.168211061314113 -0.018778018303049 1 1 1 + 29 0.157668424652835 -0.016218261888581 0.242866509310297 1 1 1 + 29 0.006982268693868 0.168354909030030 0.262033845680727 1 1 1 + 29 -0.029369828673049 -0.000517581980075 0.475125843253353 1 1 1 + 29 0.164538598178527 0.149562332356724 0.507007628248949 1 1 1 + 29 0.178769550334765 -0.010068271104206 0.739953845902908 1 1 1 + 29 0.000426392490902 0.157038074986928 0.730694731164745 1 1 1 + 29 -0.009084609175923 0.313727010666244 0.022460989118289 1 1 1 + 29 0.147730185448085 0.478275451534066 0.024912233575376 1 1 1 + 29 0.167907449142616 0.336823751826809 0.296025018968266 1 1 1 + 29 0.008931358226613 0.515012321225755 0.271900024176420 1 1 1 + 29 -0.000393303908600 0.332418802139501 0.505208501953213 1 1 1 + 29 0.164527275043266 0.501828069393226 0.537505751204869 1 1 1 + 29 0.192735030637969 0.326929736035662 0.737446216421855 1 1 1 + 29 -0.008878461730148 0.488785425322117 0.769942749471342 1 1 1 + 29 -0.009156748860637 0.681905964356772 -0.001399992527036 1 1 1 + 29 0.163127415851973 0.828199154926751 -0.005968232876019 1 1 1 + 29 0.177476466755667 0.668963420269833 0.285596945411648 1 1 1 + 29 0.000626943732777 0.819897446780124 0.269214846814648 1 1 1 + 29 -0.002056725335044 0.658418588056358 0.530339830201030 1 1 1 + 29 0.185883335532949 0.827573101860775 0.514905597764632 1 1 1 + 29 0.155022012212146 0.648484052758895 0.779783620451542 1 1 1 + 29 0.001774340060735 0.853093741415204 0.724220524930092 1 1 1 + 29 0.333772775718130 0.014720380598083 0.021641371330479 1 1 1 + 29 0.506893556040989 0.158676228350890 -0.034484600330329 1 1 1 + 29 0.506156945067246 0.003916664258974 0.240872387175010 1 1 1 + 29 0.324306755204608 0.163403488872761 0.277237104440345 1 1 1 + 29 0.348907076733748 0.010291848421431 0.493458737217458 1 1 1 + 29 0.513814612212219 0.179271430375364 0.497021961479239 1 1 1 + 29 0.518629704348082 -0.001222739265289 0.713911949421578 1 1 1 + 29 0.345825577895923 0.156136503722297 0.740921961073066 1 1 1 + 29 0.326161130731467 0.311388346867927 0.024343013643763 1 1 1 + 29 0.500409400034083 0.496876352669975 0.020939960254709 1 1 1 + 29 0.505902655004434 0.325062457630824 0.221470691251621 1 1 1 + 29 0.330530435601031 0.502310547310236 0.258814312563463 1 1 1 + 29 0.351494178259662 0.334075350952225 0.502483487785604 1 1 1 + 29 0.495841934757771 0.494217579857446 0.509348909825456 1 1 1 + 29 0.502623853151690 0.338293666755786 0.782654611046651 1 1 1 + 29 0.331074153421482 0.493989976808061 0.813149129360393 1 1 1 + 29 0.336758185358692 0.678236020134702 0.038523558264555 1 1 1 + 29 0.510459779317649 0.827314122235202 0.021141804636098 1 1 1 + 29 0.497708715192094 0.667045885223012 0.283405943855618 1 1 1 + 29 0.335407143206460 0.845555441878090 0.262542862258519 1 1 1 + 29 0.337599086575503 0.651846924538995 0.547106942810911 1 1 1 + 29 0.502025305917748 0.833233095606180 0.502178909567738 1 1 1 + 29 0.496206512790610 0.658363057548350 0.784280537745808 1 1 1 + 29 0.352535209595696 0.835751067396286 0.775499646542658 1 1 1 + 29 0.662399803142956 0.002056919453373 -0.023864105093555 1 1 1 + 29 0.839176575156464 0.155364555213361 -0.004935822521413 1 1 1 + 29 0.815700217102955 0.011545496739328 0.233347212535438 1 1 1 + 29 0.652553983402928 0.163933581309428 0.230972864134987 1 1 1 + 29 0.678397750792456 0.010208113169857 0.486327551843654 1 1 1 + 29 0.823429296685805 0.180629014348348 0.503289875989562 1 1 1 + 29 0.822167083631709 -0.006814517802957 0.738924151755010 1 1 1 + 29 0.682066978214530 0.182232961384804 0.749413748900403 1 1 1 + 29 0.682623469198618 0.337858199912836 -0.005091044610866 1 1 1 + 29 0.851108329037843 0.498543090686669 0.032456650895781 1 1 1 + 29 0.815205048773449 0.320362863171680 0.258791804971357 1 1 1 + 29 0.661877358041242 0.507522534835756 0.238435473678504 1 1 1 + 29 0.664001273089435 0.350917347806796 0.513207353769341 1 1 1 + 29 0.835724102570808 0.493303806904851 0.470921962926267 1 1 1 + 29 0.833781565046928 0.340965733816355 0.757572206913497 1 1 1 + 29 0.671130967081617 0.514268864879841 0.742402491027785 1 1 1 + 29 0.674664482675799 0.663777180866098 -0.008082781731433 1 1 1 + 29 0.827451399600815 0.846793048218618 0.016838543575770 1 1 1 + 29 0.827061828712696 0.672155061500243 0.237882707765410 1 1 1 + 29 0.667380316320659 0.836208954555767 0.271467754116754 1 1 1 + 29 0.673805347045812 0.660062558615775 0.493021409729236 1 1 1 + 29 0.830116221274895 0.819545555872733 0.499230084449591 1 1 1 + 29 0.836430478777341 0.675069780763664 0.765225770507703 1 1 1 + 29 0.662241977289647 0.824350317651456 0.751503215624666 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.071426225516680 0.117454766940709 -0.076119898365573 + 29 -0.614368086361772 0.592841760623227 -0.451494839218474 + 29 -0.077481028749274 -0.766641516103215 -0.644490590091218 + 29 0.390480220040298 0.428456667067545 0.164768065302673 + 29 -0.815891587689423 -0.163464146052823 -0.203720892639525 + 29 0.046206228722534 -0.251730181861580 0.046034816271503 + 29 0.029345819759827 -0.530943950409522 -0.718249252335160 + 29 0.459648198067621 -0.046259504756971 -0.467433080373870 + 29 -0.111259097959228 -0.972002089787790 0.553433985078196 + 29 -0.702098431069491 -0.379119016941148 0.400562534852434 + 29 -0.180675126695900 0.202347335486161 0.798789553639155 + 29 -0.020267115259994 0.381235721770060 0.133742364465526 + 29 0.117732106137922 -0.120018024698734 -0.307557430636698 + 29 -0.375816003258483 0.276972583747811 0.684238136444727 + 29 1.180514063871005 0.301712343371111 -0.397761685474029 + 29 -0.354090475942154 -0.273058681048389 0.210732296489504 + 29 -0.394838012479667 0.475905694372961 -0.314765080870947 + 29 -0.247790667195815 -0.257181829304255 -0.152359828901123 + 29 0.255753819454420 0.075861286948138 0.484099661219363 + 29 -0.125353841299785 -0.205180821885887 0.191516493241171 + 29 -0.107313590381347 -0.491722139820396 0.365288605219370 + 29 0.353409021801467 -0.174074649916218 -0.279226382454733 + 29 -0.761300956921256 -0.757675923675722 -0.104008084247992 + 29 -0.012092804727764 0.939817333792377 -0.711081240720354 + 29 0.259235994698656 0.524452623271109 0.752297168430188 + 29 0.171423792824795 -0.133540183210746 -1.001381440504555 + 29 0.180664151989443 0.106419500729774 -0.378950053836542 + 29 -0.362923950114483 -0.349273773161549 0.834137475998660 + 29 0.439938277337687 1.050372707827446 -0.386866979883753 + 29 0.057738679332431 0.215099922530459 -0.192667098458952 + 29 0.398638389994423 -0.371519522387026 -0.986901984278022 + 29 0.449041751965712 -0.395734541230183 -0.219391434292107 + 29 0.051372016186126 -0.445929239460698 0.325601201463124 + 29 -0.070087454047727 -0.598611561132258 0.083735229819228 + 29 0.241653756359714 -0.176030061150460 -0.894365329275046 + 29 -0.021408259061381 0.447741908813811 -0.063688818452910 + 29 0.372925631531387 0.039464049308973 -0.076814936276133 + 29 -0.431934564682943 -0.433772418966120 -0.124661459814582 + 29 0.116107908288796 -0.165779191216798 0.942247054606764 + 29 0.184899538190776 -0.431471063194213 0.750649930406500 + 29 0.290140280140532 0.564525219237736 0.767493501107690 + 29 0.121965269627264 -0.304089513971740 0.063124818137366 + 29 0.192901592329992 0.014484651127894 0.727913037661464 + 29 -0.246745406360486 0.438886357695078 0.329438471776245 + 29 0.254726962597927 -0.467687494581173 0.402710639003793 + 29 0.119268135714553 0.309573902212275 -0.098009948790358 + 29 -0.178132595507922 -0.151252218147571 0.604823496165698 + 29 0.548466544405001 -0.158858507972325 0.270408853669765 + 29 -0.008421324831134 0.258049039918981 -0.421080551482076 + 29 0.313240453728387 -0.543495119512258 0.269087227679488 + 29 -0.933747348839863 0.227851906943662 -0.399147864236061 + 29 -0.844676790720518 -0.337605015106497 0.089861402443713 + 29 0.533902245331270 0.356353777066318 -0.348526141882999 + 29 -0.556146859579076 0.517525343238681 0.200882546895865 + 29 -0.470977745201291 -0.283285370402892 -0.269295657306417 + 29 0.947288688830086 0.762170058868008 0.052748657947965 + 29 0.590909681587077 -0.234254951474982 -0.183747934416710 + 29 0.584514698597075 0.190448104936411 0.523541313374721 + 29 -0.814425905457309 -0.360603548210643 0.496821178728622 + 29 -0.292684683758771 0.629580825679464 -0.576326647934627 + 29 0.189538241355759 0.492932297515509 0.336787683480052 + 29 0.122118265747124 -0.496093242908159 -0.949594433773549 + 29 -0.390258719493084 0.048850756907636 0.254743307600187 + 29 -0.156337929268751 0.759759036903283 -0.581839111548078 + 29 0.293105893350553 -0.104134382185418 -0.720290913608139 + 29 -0.099692395037245 0.534724495066721 0.648058281656380 + 29 -0.385896124183329 0.224877541148087 -0.603472695826919 + 29 0.197254738788640 0.167389724145446 0.744257523020316 + 29 0.408881076217344 -0.088962844182025 -0.549817835800929 + 29 -0.024276092466121 -0.569958920204730 -0.216595092708711 + 29 -0.071523809833645 0.310225921976280 0.335805264513555 + 29 -0.116431814005524 -0.028118593037089 0.226691161881447 + Velocity (bohr/fs) + 29 0.004761023693536 -0.001097651023426 -0.007153782641782 + 29 0.004688060618027 -0.016859892564082 0.000958232002608 + 29 0.002712482175153 0.003222419343245 0.003365511999772 + 29 -0.007821867236096 0.000805863224679 -0.003022131684825 + 29 -0.004646258053348 0.002488345209057 -0.001208442105018 + 29 0.003926138468270 -0.004884372239680 0.008040293241732 + 29 0.002426232022233 0.002887823446523 0.011175657914396 + 29 -0.011166994623847 -0.008386641076651 0.005082442165402 + 29 -0.006337619958538 0.006451201709265 0.001787101442326 + 29 0.005767786513969 -0.002195140217870 -0.004014072804362 + 29 -0.005751569241712 0.001030497156405 0.002205764397690 + 29 0.001715446526197 -0.000451650284825 0.006541532491903 + 29 -0.004015698543357 -0.001787105772593 -0.001778367182803 + 29 0.008255904654342 0.004053445770079 0.001071841727186 + 29 -0.003965095998766 -0.012453090034381 0.003949701461964 + 29 0.006678191257659 0.004916059085706 0.006475344103471 + 29 -0.001644245369565 -0.002793435360543 0.008480486032833 + 29 0.005904726911132 0.005766587830297 0.000629662840102 + 29 -0.000180670830350 0.001619356342019 0.002101388532383 + 29 0.009542497952830 -0.006209027344166 -0.000327443365708 + 29 0.001970855209547 0.003580033294479 0.005445471667342 + 29 -0.000512581013203 -0.003556894512349 0.014721248894237 + 29 0.011549637021186 -0.000885392464775 0.007833620301728 + 29 0.005678622729833 -0.004029724761557 0.005511505857140 + 29 -0.008090200856686 -0.004597689910458 -0.001743950771624 + 29 -0.005142444104214 0.003568184425349 0.005488941781725 + 29 -0.006687955219671 0.009937799150231 0.008676603344420 + 29 0.006465156816011 -0.001020312086096 -0.004431113307473 + 29 0.003189128585851 -0.006024513357950 0.000397498976897 + 29 -0.002007785439317 0.001919405482864 0.007521599961727 + 29 0.000650509678505 0.012806626390149 0.002916612668902 + 29 -0.000112819312257 0.006186726370468 -0.005385428507361 + 29 0.001106694370802 -0.000181353998743 -0.000843995927343 + 29 -0.002543154187512 0.011998137015246 -0.000134052175712 + 29 -0.003725845215846 -0.004765010566580 0.007969175562117 + 29 -0.001337722240639 -0.005081980835523 -0.002425646330816 + 29 0.002653034463595 -0.011826884559127 0.007427079309159 + 29 0.010921815093410 0.013209754979267 -0.000187793854662 + 29 -0.004978069639907 -0.001138168612971 0.001520245591636 + 29 -0.010161110189852 0.004627947520208 0.014272158317889 + 29 -0.010263361194288 -0.005313850489902 0.000693190201649 + 29 0.002598168378284 -0.001734796544170 -0.000229286715787 + 29 0.003572968741831 -0.000719660803766 0.005203274514499 + 29 0.003605242107452 -0.000188385597009 -0.008942235595053 + 29 -0.008063600210621 0.002511569843718 0.012167459618909 + 29 0.005960451271707 -0.011793791338935 0.004877339974972 + 29 0.009150892210666 0.002171450703031 0.003321763692587 + 29 -0.003170134834320 0.002537305779136 0.006248084308700 + 29 0.005131730766185 -0.003263965237489 0.002326764669310 + 29 0.001188683231489 0.002530008880003 -0.013633164418822 + 29 0.002990832339515 0.000951854634819 0.008607272372653 + 29 0.010621261861563 0.001893959633314 -0.009315260492004 + 29 -0.003576454038943 -0.001994997971158 0.001502455505713 + 29 0.002920257915964 0.005645341622223 -0.001119471363626 + 29 0.008401331436190 0.009266537800946 0.002220395874141 + 29 0.000296930541430 -0.008141226741669 -0.010219255749163 + 29 -0.001899979240926 0.013829393294570 0.000133378765917 + 29 -0.003954273843018 -0.002248970784581 0.005817068143558 + 29 0.005645639408252 0.001415858334973 0.004810899258042 + 29 0.009742894803890 -0.006727145706578 0.007959966298249 + 29 0.005045727577814 0.000653444201927 -0.008119543538092 + 29 -0.005600025706282 0.000590710194596 0.000618405783741 + 29 -0.000712125720807 -0.003301778408588 -0.002612183022208 + 29 0.007052869359385 -0.005293330983506 0.011366670696213 + 29 -0.008117288791272 -0.000109169224769 0.012532653991956 + 29 -0.006151280066756 0.002427211849525 -0.008391583021457 + 29 0.001473575254289 -0.009153925376513 0.001940408523379 + 29 0.005861117486389 -0.008748449970286 -0.002775141738814 + 29 -0.008290002220357 0.004356371416502 0.004554253673146 + 29 -0.012789311700199 0.005031245023989 0.004096857361729 + 29 0.008132607373541 -0.001429146246050 -0.005734049453703 + 29 -0.003930131353957 -0.016699677551768 -0.011476684034199 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459076E+06 + 29 0.1661865012E+03 -0.1678774295E+04 0.1899677792E+02 + 29 0.1662232937E+03 -0.1678841020E+04 0.1899810121E+02 + 29 0.1661896256E+03 -0.1678753543E+04 0.1899867443E+02 + 29 0.1661980144E+03 -0.1678425471E+04 0.1900221056E+02 + 29 0.1662378219E+03 -0.1678531080E+04 0.1900183475E+02 + 29 0.1662443377E+03 -0.1678237376E+04 0.1900346011E+02 + 29 0.1662156143E+03 -0.1678478310E+04 0.1900479944E+02 + 29 0.1661996945E+03 -0.1679052812E+04 0.1899212498E+02 + 29 0.1662964503E+03 -0.1678630463E+04 0.1900005034E+02 + 29 0.1662207508E+03 -0.1679147837E+04 0.1899484152E+02 + 29 0.1662110324E+03 -0.1678431583E+04 0.1900253879E+02 + 29 0.1662960436E+03 -0.1678506329E+04 0.1900152784E+02 + 29 0.1661817756E+03 -0.1678477225E+04 0.1899949117E+02 + 29 0.1662824350E+03 -0.1678213764E+04 0.1900411728E+02 + 29 0.1662669874E+03 -0.1678903361E+04 0.1899593387E+02 + 29 0.1662237476E+03 -0.1678445688E+04 0.1900182277E+02 + 29 0.1662740195E+03 -0.1678536489E+04 0.1900097567E+02 + 29 0.1661483340E+03 -0.1678606586E+04 0.1900235268E+02 + 29 0.1662270794E+03 -0.1678702477E+04 0.1899709986E+02 + 29 0.1662019698E+03 -0.1678807065E+04 0.1899461238E+02 + 29 0.1662210784E+03 -0.1678475846E+04 0.1899947299E+02 + 29 0.1662579399E+03 -0.1678989127E+04 0.1899503732E+02 + 29 0.1662519673E+03 -0.1678652253E+04 0.1900080216E+02 + 29 0.1662104934E+03 -0.1678637735E+04 0.1899851435E+02 + 29 0.1661995581E+03 -0.1679118293E+04 0.1899243287E+02 + 29 0.1663039776E+03 -0.1678116513E+04 0.1900566236E+02 + 29 0.1662143269E+03 -0.1678366259E+04 0.1899815791E+02 + 29 0.1663280519E+03 -0.1678572156E+04 0.1900016037E+02 + 29 0.1663377267E+03 -0.1677980058E+04 0.1900804567E+02 + 29 0.1661789405E+03 -0.1678573069E+04 0.1899599719E+02 + 29 0.1662769479E+03 -0.1678233013E+04 0.1900248777E+02 + 29 0.1662125317E+03 -0.1678287971E+04 0.1900209793E+02 + 29 0.1661749967E+03 -0.1678557981E+04 0.1900128226E+02 + 29 0.1663262945E+03 -0.1678082577E+04 0.1900868277E+02 + 29 0.1662292150E+03 -0.1678617522E+04 0.1899532609E+02 + 29 0.1661649686E+03 -0.1678793980E+04 0.1899503933E+02 + 29 0.1662898093E+03 -0.1678627694E+04 0.1899856367E+02 + 29 0.1662576051E+03 -0.1678605252E+04 0.1900058220E+02 + 29 0.1662020330E+03 -0.1678692273E+04 0.1899387576E+02 + 29 0.1662343257E+03 -0.1678501240E+04 0.1900087367E+02 + 29 0.1662173978E+03 -0.1678394141E+04 0.1900388652E+02 + 29 0.1661917097E+03 -0.1678642438E+04 0.1899721484E+02 + 29 0.1662202943E+03 -0.1678480886E+04 0.1899829240E+02 + 29 0.1662577536E+03 -0.1678316048E+04 0.1900264151E+02 + 29 0.1662059803E+03 -0.1678753077E+04 0.1899761266E+02 + 29 0.1662333677E+03 -0.1678496405E+04 0.1899974699E+02 + 29 0.1662493157E+03 -0.1678320557E+04 0.1900255157E+02 + 29 0.1661532298E+03 -0.1679035430E+04 0.1899348644E+02 + 29 0.1662349711E+03 -0.1678058290E+04 0.1900413427E+02 + 29 0.1662638688E+03 -0.1678365430E+04 0.1899926492E+02 + 29 0.1663767306E+03 -0.1678269445E+04 0.1900136004E+02 + 29 0.1663284959E+03 -0.1677995669E+04 0.1900455338E+02 + 29 0.1663086986E+03 -0.1678311267E+04 0.1899961804E+02 + 29 0.1662938608E+03 -0.1678178876E+04 0.1900149804E+02 + 29 0.1661908411E+03 -0.1678419540E+04 0.1900042040E+02 + 29 0.1662812868E+03 -0.1678047342E+04 0.1900355224E+02 + 29 0.1662291994E+03 -0.1678317443E+04 0.1900020446E+02 + 29 0.1661937435E+03 -0.1678462507E+04 0.1899892627E+02 + 29 0.1662878535E+03 -0.1678562279E+04 0.1899920051E+02 + 29 0.1662020711E+03 -0.1678255977E+04 0.1900270419E+02 + 29 0.1662381781E+03 -0.1678364221E+04 0.1899966234E+02 + 29 0.1662354977E+03 -0.1678661964E+04 0.1899543342E+02 + 29 0.1662506318E+03 -0.1678136899E+04 0.1900605153E+02 + 29 0.1662177600E+03 -0.1678749958E+04 0.1899605835E+02 + 29 0.1662686428E+03 -0.1678252439E+04 0.1900086265E+02 + 29 0.1662139127E+03 -0.1678620999E+04 0.1899623084E+02 + 29 0.1662724636E+03 -0.1677868256E+04 0.1900700545E+02 + 29 0.1662331665E+03 -0.1678288617E+04 0.1899930569E+02 + 29 0.1662431014E+03 -0.1678269150E+04 0.1900059594E+02 + 29 0.1662395067E+03 -0.1678041977E+04 0.1900533415E+02 + 29 0.1662618297E+03 -0.1678625179E+04 0.1899850808E+02 + 29 0.1661635378E+03 -0.1678460913E+04 0.1899760139E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7800000000E+02, Etot,Ep,Ek (eV) = -0.3576676410E+06 -0.3576768791E+06 0.9238072410E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7800000000E+02 0.99262E+03 0.50000E+03 0.46404E+03 0.10000E+03 0.36195E+05 + TOTAL MOMENTUM + 0.23974E+01 -0.22197E+01 0.10098E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.6921624290E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.719924E+03 -0.160688E+01 0.479846E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.160689E+01 0.721427E+03 -0.242346E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.479928E-01 -0.242346E+00 0.721036E+03 + Pressure Internal(Hartree/bohr^3) + -0.4586560455E-02 0.1023728842E-04 -0.3057308429E-06 + 0.1023728842E-04 -0.4596132316E-02 0.1543959108E-05 + -0.3057308429E-06 0.1543959108E-05 -0.4593642500E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999685606227169 0.997394939037681 0.995357205478220 1 1 1 + 29 0.154461553467672 0.167352256654739 0.981299576419069 1 1 1 + 29 0.157806467267450 0.983950446417677 0.243129171838174 1 1 1 + 29 0.006583033811313 0.168392765737349 0.261802321664404 1 1 1 + 29 0.970400344748457 0.999609699544284 0.475036091166032 1 1 1 + 29 0.164737299122289 0.149316492850780 0.507618513606568 1 1 1 + 29 0.178892335833116 0.990081828775804 0.740811149544652 1 1 1 + 29 0.999857103030847 0.156613262585057 0.731086089691958 1 1 1 + 29 0.990594901642056 0.314060827520850 0.022591075542155 1 1 1 + 29 0.148027472488925 0.478166824808756 0.024602812680749 1 1 1 + 29 0.167617153136998 0.336874575763688 0.296184367820231 1 1 1 + 29 0.009018459283826 0.514986762035964 0.272396027378397 1 1 1 + 29 0.999402309542900 0.332329048864075 0.505076502333747 1 1 1 + 29 0.164948409678094 0.502031611171027 0.537580079585317 1 1 1 + 29 0.192525782360183 0.326296355496344 0.737750713288543 1 1 1 + 29 0.991462543624667 0.489036538398270 0.770432912814773 1 1 1 + 29 0.990762660226291 0.681761033813583 0.999248146197497 1 1 1 + 29 0.163428469908135 0.828493272062428 0.994081242502572 1 1 1 + 29 0.177465520943997 0.669044978563576 0.285751656378076 1 1 1 + 29 0.001111548098608 0.819584132554414 0.269187941155083 1 1 1 + 29 0.998043931194330 0.658603503355297 0.530750064000300 1 1 1 + 29 0.185854882099234 0.827394012197289 0.516027899158830 1 1 1 + 29 0.155612806576421 0.648444465186484 0.780380363592108 1 1 1 + 29 0.002062285351397 0.852882898999228 0.724647062579753 1 1 1 + 29 0.333360855619349 0.014483649517277 0.021500879040906 1 1 1 + 29 0.506631677293125 0.158858039979616 0.965943264581514 1 1 1 + 29 0.505816656685802 0.004419687570362 0.241536111070598 1 1 1 + 29 0.324637023145564 0.163354207980710 0.276891427788950 1 1 1 + 29 0.349065665710802 0.009979113590609 0.493493017472474 1 1 1 + 29 0.513712430052009 0.179367225742621 0.497595908556811 1 1 1 + 29 0.518659894246746 0.999429050564178 0.714144067767701 1 1 1 + 29 0.345816720889905 0.156452886750249 0.740514763510486 1 1 1 + 29 0.326216872295426 0.311382269887654 0.024275424849960 1 1 1 + 29 0.500280972224913 0.497488745502186 0.020928889463099 1 1 1 + 29 0.505712095720512 0.324822139804296 0.222086026440437 1 1 1 + 29 0.330462773379563 0.502049802615916 0.258630538841502 1 1 1 + 29 0.351626059843651 0.333475546654339 0.503049033313306 1 1 1 + 29 0.496398601908426 0.494890240116495 0.509335937082735 1 1 1 + 29 0.502370693430748 0.338237129193180 0.782760330659612 1 1 1 + 29 0.330557774245737 0.494227591939265 0.814226487413824 1 1 1 + 29 0.336235887436786 0.677962705403546 0.038568222035433 1 1 1 + 29 0.510590633376906 0.827228306937717 0.021123708442299 1 1 1 + 29 0.497888488125144 0.667009302951521 0.283793960357285 1 1 1 + 29 0.335591624457927 0.845542825232781 0.261859459206114 1 1 1 + 29 0.337188546426632 0.651977509323406 0.548027910936931 1 1 1 + 29 0.502326619693661 0.832633081303379 0.502550800159064 1 1 1 + 29 0.496671634700891 0.658474189715406 0.784526778158480 1 1 1 + 29 0.352370676334361 0.835880798645351 0.775971903960754 1 1 1 + 29 0.662659999725419 0.001889659220037 0.976317231321134 1 1 1 + 29 0.839234642925873 0.155496604464166 0.994024718144324 1 1 1 + 29 0.815858353558845 0.011592155899305 0.234005876359670 1 1 1 + 29 0.653098299209282 0.164031949157440 0.230263608310181 1 1 1 + 29 0.678212722172495 0.010104492466639 0.486445448898195 1 1 1 + 29 0.823581216855743 0.180911571504741 0.503202647919515 1 1 1 + 29 0.822596255246008 0.993657201237202 0.739095809055950 1 1 1 + 29 0.682075410429484 0.181814940105604 0.748636144098278 1 1 1 + 29 0.682523026075013 0.338560876624951 0.994921023330844 1 1 1 + 29 0.850903794286512 0.498427754964561 0.032893481312756 1 1 1 + 29 0.815496928892941 0.320437155822297 0.259152408393966 1 1 1 + 29 0.662373290257791 0.507177122715304 0.239046774862845 1 1 1 + 29 0.664255726627608 0.350947027522896 0.512586429548437 1 1 1 + 29 0.835439372647218 0.493337217961542 0.470978939126555 1 1 1 + 29 0.833748193149056 0.340798018665297 0.757370911438034 1 1 1 + 29 0.671489583698106 0.513995226001531 0.743272889020849 1 1 1 + 29 0.674250952747498 0.663772374565073 0.992877726593880 1 1 1 + 29 0.827140275532143 0.846912351727196 0.016193671207832 1 1 1 + 29 0.827139223897978 0.671689459172264 0.238036578301268 1 1 1 + 29 0.667676049685964 0.835764308323176 0.271248936390562 1 1 1 + 29 0.673382252873416 0.660284013512261 0.493373469429015 1 1 1 + 29 0.829468075038748 0.819804582737058 0.499543871730697 1 1 1 + 29 0.836843236787717 0.674995166568291 0.764786244809736 1 1 1 + 29 0.662043564685028 0.823503973973293 0.750628175173980 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000314393772832 -0.002605060962319 -0.004642794521781 1 1 1 + 29 0.154461553467671 0.167352256654740 -0.018700423580930 1 1 1 + 29 0.157806467267451 -0.016049553582324 0.243129171838174 1 1 1 + 29 0.006583033811313 0.168392765737349 0.261802321664404 1 1 1 + 29 -0.029599655251544 -0.000390300455717 0.475036091166031 1 1 1 + 29 0.164737299122289 0.149316492850780 0.507618513606569 1 1 1 + 29 0.178892335833116 -0.009918171224197 0.740811149544653 1 1 1 + 29 -0.000142896969152 0.156613262585057 0.731086089691958 1 1 1 + 29 -0.009405098357943 0.314060827520850 0.022591075542156 1 1 1 + 29 0.148027472488924 0.478166824808757 0.024602812680749 1 1 1 + 29 0.167617153136998 0.336874575763688 0.296184367820231 1 1 1 + 29 0.009018459283826 0.514986762035964 0.272396027378398 1 1 1 + 29 -0.000597690457100 0.332329048864075 0.505076502333747 1 1 1 + 29 0.164948409678094 0.502031611171026 0.537580079585317 1 1 1 + 29 0.192525782360184 0.326296355496344 0.737750713288542 1 1 1 + 29 -0.008537456375332 0.489036538398269 0.770432912814775 1 1 1 + 29 -0.009237339773709 0.681761033813581 -0.000751853802503 1 1 1 + 29 0.163428469908135 0.828493272062427 -0.005918757497428 1 1 1 + 29 0.177465520943997 0.669044978563576 0.285751656378076 1 1 1 + 29 0.001111548098608 0.819584132554414 0.269187941155083 1 1 1 + 29 -0.001956068805670 0.658603503355297 0.530750064000300 1 1 1 + 29 0.185854882099235 0.827394012197288 0.516027899158830 1 1 1 + 29 0.155612806576420 0.648444465186484 0.780380363592107 1 1 1 + 29 0.002062285351397 0.852882898999227 0.724647062579752 1 1 1 + 29 0.333360855619349 0.014483649517277 0.021500879040906 1 1 1 + 29 0.506631677293125 0.158858039979617 -0.034056735418485 1 1 1 + 29 0.505816656685802 0.004419687570361 0.241536111070598 1 1 1 + 29 0.324637023145564 0.163354207980710 0.276891427788949 1 1 1 + 29 0.349065665710802 0.009979113590609 0.493493017472474 1 1 1 + 29 0.513712430052010 0.179367225742621 0.497595908556811 1 1 1 + 29 0.518659894246746 -0.000570949435822 0.714144067767702 1 1 1 + 29 0.345816720889905 0.156452886750249 0.740514763510486 1 1 1 + 29 0.326216872295427 0.311382269887655 0.024275424849961 1 1 1 + 29 0.500280972224913 0.497488745502186 0.020928889463099 1 1 1 + 29 0.505712095720511 0.324822139804296 0.222086026440437 1 1 1 + 29 0.330462773379563 0.502049802615916 0.258630538841501 1 1 1 + 29 0.351626059843651 0.333475546654338 0.503049033313307 1 1 1 + 29 0.496398601908426 0.494890240116494 0.509335937082735 1 1 1 + 29 0.502370693430748 0.338237129193180 0.782760330659612 1 1 1 + 29 0.330557774245737 0.494227591939265 0.814226487413824 1 1 1 + 29 0.336235887436785 0.677962705403546 0.038568222035434 1 1 1 + 29 0.510590633376906 0.827228306937717 0.021123708442300 1 1 1 + 29 0.497888488125144 0.667009302951521 0.283793960357286 1 1 1 + 29 0.335591624457928 0.845542825232782 0.261859459206114 1 1 1 + 29 0.337188546426632 0.651977509323405 0.548027910936931 1 1 1 + 29 0.502326619693661 0.832633081303380 0.502550800159064 1 1 1 + 29 0.496671634700892 0.658474189715406 0.784526778158480 1 1 1 + 29 0.352370676334361 0.835880798645351 0.775971903960754 1 1 1 + 29 0.662659999725419 0.001889659220036 -0.023682768678868 1 1 1 + 29 0.839234642925873 0.155496604464166 -0.005975281855676 1 1 1 + 29 0.815858353558845 0.011592155899306 0.234005876359670 1 1 1 + 29 0.653098299209282 0.164031949157440 0.230263608310181 1 1 1 + 29 0.678212722172494 0.010104492466638 0.486445448898196 1 1 1 + 29 0.823581216855743 0.180911571504741 0.503202647919515 1 1 1 + 29 0.822596255246010 -0.006342798762798 0.739095809055950 1 1 1 + 29 0.682075410429484 0.181814940105604 0.748636144098278 1 1 1 + 29 0.682523026075014 0.338560876624952 -0.005078976669157 1 1 1 + 29 0.850903794286513 0.498427754964561 0.032893481312755 1 1 1 + 29 0.815496928892941 0.320437155822298 0.259152408393966 1 1 1 + 29 0.662373290257791 0.507177122715304 0.239046774862845 1 1 1 + 29 0.664255726627608 0.350947027522895 0.512586429548437 1 1 1 + 29 0.835439372647216 0.493337217961541 0.470978939126555 1 1 1 + 29 0.833748193149056 0.340798018665297 0.757370911438035 1 1 1 + 29 0.671489583698107 0.513995226001532 0.743272889020849 1 1 1 + 29 0.674250952747498 0.663772374565073 -0.007122273406118 1 1 1 + 29 0.827140275532143 0.846912351727195 0.016193671207831 1 1 1 + 29 0.827139223897978 0.671689459172264 0.238036578301269 1 1 1 + 29 0.667676049685962 0.835764308323176 0.271248936390562 1 1 1 + 29 0.673382252873416 0.660284013512261 0.493373469429016 1 1 1 + 29 0.829468075038747 0.819804582737059 0.499543871730697 1 1 1 + 29 0.836843236787717 0.674995166568291 0.764786244809737 1 1 1 + 29 0.662043564685029 0.823503973973292 0.750628175173979 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.040976736080636 0.128476172897101 -0.118468885006215 + 29 -0.573965036085828 0.516471518623885 -0.462793859794381 + 29 -0.058266067477826 -0.758333979755660 -0.652163267629810 + 29 0.354595377697791 0.436810954428880 0.152317677305385 + 29 -0.845052717818252 -0.128652876598557 -0.213365932371815 + 29 0.073357653511733 -0.264470758155604 0.098820878648330 + 29 0.033781029931903 -0.520238894450169 -0.680947966111213 + 29 0.398549836365974 -0.082877936532726 -0.432628709009064 + 29 -0.163698982051926 -0.936115883308795 0.558348068067494 + 29 -0.664931943848001 -0.367464618962084 0.351735457470642 + 29 -0.214459626293261 0.224644403325360 0.792907947332281 + 29 -0.024697946072292 0.380378903655779 0.154276829560114 + 29 0.095409867476505 -0.135463378766406 -0.335886568451898 + 29 -0.345197852682192 0.314906842287374 0.658023180045101 + 29 1.184225008208402 0.247720173752017 -0.387544135757613 + 29 -0.326881423088936 -0.247234334322028 0.226384231440090 + 29 -0.418492830562134 0.467156171344098 -0.277682430342989 + 29 -0.221391706489563 -0.232556589674699 -0.168312434035027 + 29 0.240706999132577 0.080415641829196 0.471854539193547 + 29 -0.072424238590359 -0.233328968059927 0.159009661805031 + 29 -0.118733738576474 -0.477027340990500 0.377340490241591 + 29 0.333999685596387 -0.184899941408101 -0.223671702137465 + 29 -0.707059106653094 -0.778915797754735 -0.106434098386517 + 29 0.024177678848313 0.919508800506506 -0.685213364131345 + 29 0.215630784187120 0.511868365209734 0.756660070701782 + 29 0.142049664600457 -0.110026566716678 -0.987588581388359 + 29 0.128492151235568 0.145046105740513 -0.332752245927524 + 29 -0.329731490358159 -0.345969991792204 0.805332742552518 + 29 0.461007372287721 1.039110159843632 -0.399831711657263 + 29 0.015105659052271 0.219642275904870 -0.141935090673406 + 29 0.391809635094559 -0.292412619302639 -0.980995675531021 + 29 0.442062976606885 -0.353581919768825 -0.258755598258546 + 29 0.067683697838582 -0.436605433121472 0.315157081539099 + 29 -0.095532843949243 -0.541188339531611 0.038224404265253 + 29 0.222118686909813 -0.210691666992109 -0.862083502011966 + 29 -0.033052512536986 0.444215349361805 -0.096795046757866 + 29 0.374037591183329 -0.044905757211690 -0.041048806299471 + 29 -0.379659757737052 -0.375191860204320 -0.138899992435277 + 29 0.095266209602797 -0.189458297792035 0.945033644376609 + 29 0.137172870148838 -0.400190586923821 0.795856621132478 + 29 0.240000175037565 0.538705819753398 0.767808475930047 + 29 0.133839458786661 -0.325419879535623 0.046875965441047 + 29 0.233603174118885 0.021732250069723 0.769078687692315 + 29 -0.229170475791396 0.443771219727046 0.275779263244063 + 29 0.199377837212997 -0.453031175143508 0.428227415905773 + 29 0.166911707099350 0.246268748144688 -0.096020741452681 + 29 -0.120892764534426 -0.132503577678301 0.629033159290827 + 29 0.506525845805199 -0.152738368403362 0.282149159454557 + 29 0.026637544011971 0.251953856054026 -0.409313050037788 + 29 0.329404090258356 -0.526892965048638 0.198640108748663 + 29 -0.925846159367319 0.227954430494212 -0.338030327315294 + 29 -0.800117634763204 -0.336680642158246 0.052173994088292 + 29 0.515971919915967 0.345363136238722 -0.335735591971898 + 29 -0.537319019106091 0.558034431068808 0.206833232436779 + 29 -0.418731262075105 -0.212375325881420 -0.248302481061110 + 29 0.974957395895825 0.716384415964978 0.000090689928164 + 29 0.591036006042439 -0.172922842427402 -0.169635524704445 + 29 0.556780967393430 0.176107371336211 0.550170293257268 + 29 -0.809174904328003 -0.353728412823949 0.535924730852275 + 29 -0.224856985896637 0.606531508427497 -0.551406937020522 + 29 0.232572938508971 0.501385672107606 0.290183193642836 + 29 0.084489852675236 -0.515339276071147 -0.975534695534412 + 29 -0.401234998737291 0.027944308911602 0.240769069635305 + 29 -0.150087254414784 0.741327374785845 -0.552725530447010 + 29 0.235261318684479 -0.108506774294985 -0.687041899588347 + 29 -0.132161277242700 0.558094612532196 0.613659211024511 + 29 -0.394638225720068 0.158106475907653 -0.621510780499476 + 29 0.234047525148585 0.117810950079075 0.752158743563448 + 29 0.370078256860313 -0.038203913039020 -0.550199435241175 + 29 -0.107725064325036 -0.556979587142082 -0.195402914734524 + 29 -0.023323009590920 0.311621439144578 0.283559542029792 + 29 -0.144355651388753 -0.130227973748164 0.150179636707160 + Velocity (bohr/fs) + 29 0.005181674358678 -0.001227534827887 -0.007731482598443 + 29 0.005263425732455 -0.018455883271692 0.001176241618474 + 29 0.002962861894944 0.003723809621946 0.003844894653213 + 29 -0.008596760722007 0.000744819245899 -0.003325895446128 + 29 -0.004791973261064 0.002743097944744 -0.001248570396407 + 29 0.004241282034559 -0.005221479073820 0.008700626562919 + 29 0.002622590116639 0.003289977723546 0.012332850328461 + 29 -0.012242546780270 -0.009078703055604 0.005648149193067 + 29 -0.006834072035540 0.007283762998008 0.001772422579893 + 29 0.006461460309847 -0.002269686886713 -0.004467060478536 + 29 -0.006180338948089 0.001054050485422 0.002154827034170 + 29 0.001867679098591 -0.000603858348326 0.007053327635159 + 29 -0.004388194341038 -0.001900485440007 -0.001832986541433 + 29 0.009064015806750 0.004308753928110 0.000962025142499 + 29 -0.004655066898663 -0.013591556463912 0.004402165269540 + 29 0.007346488920504 0.005410859406021 0.006959227767176 + 29 -0.001662081946455 -0.003171414131927 0.009288419839134 + 29 0.006475744816029 0.006328962577879 0.000731028232568 + 29 -0.000270240534948 0.001733342959645 0.002136671990194 + 29 0.010381491983797 -0.006670113046287 -0.000407638399005 + 29 0.002171832650482 0.004028574651961 0.005796310341589 + 29 -0.000658860005218 -0.003804914530228 0.016045146652895 + 29 0.012748894380057 -0.000730699074518 0.008529557281273 + 29 0.006158489338629 -0.004649594061489 0.006187817747448 + 29 -0.008847445795181 -0.005142656442339 -0.002117538435242 + 29 -0.005625517445474 0.003907271011696 0.006251973236575 + 29 -0.007301476756516 0.010743139986542 0.009519006604338 + 29 0.007117131657893 -0.001002884904554 -0.005052150268279 + 29 0.003324903090160 -0.006848004737652 0.000548865076775 + 29 -0.002188984166480 0.002017198999868 0.008209638553312 + 29 0.000587477384451 0.013992203793862 0.003458301902280 + 29 -0.000255651954095 0.006823557649463 -0.005770726980715 + 29 0.001182762180578 -0.000064755451593 -0.001011409813046 + 29 -0.002734102185957 0.013186301619599 -0.000163661625932 + 29 -0.004111236304212 -0.005111356242531 0.008907813057823 + 29 -0.001443046420233 -0.005646436714622 -0.002607395185722 + 29 0.002766364012112 -0.012829254391926 0.008074687611153 + 29 0.011969601058419 0.014451215965061 -0.000164307839773 + 29 -0.005431931594432 -0.001181585597323 0.001366957026564 + 29 -0.011071164322383 0.005144874150608 0.015251478542984 + 29 -0.011213204680606 -0.005929569687202 0.000522386650935 + 29 0.002780295894195 -0.001787804034958 -0.000265185755625 + 29 0.003812253201394 -0.000786120263142 0.005420755945441 + 29 0.003982219390562 -0.000336364689759 -0.009791245827480 + 29 -0.008815483905770 0.002862298748548 0.013075266377280 + 29 0.006423232836991 -0.012877293155728 0.005320064129752 + 29 0.009971810680855 0.002398073309865 0.003419002393580 + 29 -0.003596805124870 0.002799124639052 0.006695427213920 + 29 0.005564291805877 -0.003617092278486 0.002648310027728 + 29 0.001193403794129 0.002904684607824 -0.014859508622643 + 29 0.003522620373006 0.000964428154349 0.009447604691643 + 29 0.011768157727094 0.002155447818757 -0.010126643503197 + 29 -0.004036823840727 -0.002269158754586 0.001732227311567 + 29 0.003331486708225 0.005963344566006 -0.001275400640201 + 29 0.009247006068449 0.010126672044079 0.002486140808790 + 29 0.000034648563789 -0.009052899433418 -0.011093978620912 + 29 -0.002237897632578 0.015063327013309 0.000197540096687 + 29 -0.004460363106777 -0.002494551361088 0.006149913717035 + 29 0.006367322034106 0.001642781715348 0.005064525609131 + 29 0.010646707005545 -0.007482616013740 0.008803799452335 + 29 0.005410591891808 0.000560172451553 -0.008902024274262 + 29 -0.006105930662741 0.000792073439730 0.000958759853872 + 29 -0.000654163460139 -0.003593327428240 -0.002907857362194 + 29 0.007696935321502 -0.005966808196712 0.012500489947592 + 29 -0.008884832280699 -0.000086629122514 0.013806166606578 + 29 -0.006638372547951 0.002469664501492 -0.009292063944752 + 29 0.001715294760485 -0.009987656987143 0.002288192440932 + 29 0.006293770543881 -0.009533164905371 -0.003234321919959 + 29 -0.009109671244830 0.004744906440126 0.005105061503250 + 29 -0.013854390094027 0.005626538381374 0.004505975785983 + 29 0.008836618055578 -0.001643365838543 -0.006313049605235 + 29 -0.004224493882972 -0.018092502290539 -0.012506523171812 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459072E+06 + 29 0.1661889296E+03 -0.1678745645E+04 0.1899672079E+02 + 29 0.1662187037E+03 -0.1678848739E+04 0.1899798015E+02 + 29 0.1661886659E+03 -0.1678767863E+04 0.1899866911E+02 + 29 0.1661951601E+03 -0.1678438397E+04 0.1900231356E+02 + 29 0.1662374875E+03 -0.1678539271E+04 0.1900197350E+02 + 29 0.1662372384E+03 -0.1678265339E+04 0.1900331369E+02 + 29 0.1662190294E+03 -0.1678447386E+04 0.1900488030E+02 + 29 0.1661987414E+03 -0.1679026503E+04 0.1899221492E+02 + 29 0.1662911143E+03 -0.1678655607E+04 0.1900007346E+02 + 29 0.1662216835E+03 -0.1679101450E+04 0.1899496427E+02 + 29 0.1662081041E+03 -0.1678432234E+04 0.1900243698E+02 + 29 0.1662922528E+03 -0.1678532471E+04 0.1900145402E+02 + 29 0.1661812400E+03 -0.1678486536E+04 0.1899949347E+02 + 29 0.1662789020E+03 -0.1678241546E+04 0.1900422463E+02 + 29 0.1662632946E+03 -0.1678912853E+04 0.1899583465E+02 + 29 0.1662174728E+03 -0.1678450197E+04 0.1900169496E+02 + 29 0.1662695153E+03 -0.1678542445E+04 0.1900090379E+02 + 29 0.1661501445E+03 -0.1678585751E+04 0.1900234620E+02 + 29 0.1662280212E+03 -0.1678693232E+04 0.1899715986E+02 + 29 0.1661988303E+03 -0.1678828805E+04 0.1899457174E+02 + 29 0.1662207815E+03 -0.1678486340E+04 0.1899961040E+02 + 29 0.1662550352E+03 -0.1679017914E+04 0.1899504104E+02 + 29 0.1662520754E+03 -0.1678606970E+04 0.1900085091E+02 + 29 0.1662087816E+03 -0.1678646775E+04 0.1899842141E+02 + 29 0.1662007967E+03 -0.1679077335E+04 0.1899252616E+02 + 29 0.1662995045E+03 -0.1678130164E+04 0.1900553803E+02 + 29 0.1662082183E+03 -0.1678371511E+04 0.1899794358E+02 + 29 0.1663239339E+03 -0.1678574136E+04 0.1900017611E+02 + 29 0.1663335345E+03 -0.1677985301E+04 0.1900792583E+02 + 29 0.1661836876E+03 -0.1678560666E+04 0.1899631499E+02 + 29 0.1662709312E+03 -0.1678248346E+04 0.1900242383E+02 + 29 0.1662185145E+03 -0.1678271429E+04 0.1900231126E+02 + 29 0.1661767002E+03 -0.1678551351E+04 0.1900139302E+02 + 29 0.1663180734E+03 -0.1678058259E+04 0.1900833361E+02 + 29 0.1662230191E+03 -0.1678634180E+04 0.1899530820E+02 + 29 0.1661628258E+03 -0.1678820280E+04 0.1899510672E+02 + 29 0.1662832291E+03 -0.1678617925E+04 0.1899849738E+02 + 29 0.1662476762E+03 -0.1678636849E+04 0.1900038330E+02 + 29 0.1661999758E+03 -0.1678717317E+04 0.1899378613E+02 + 29 0.1662383098E+03 -0.1678486783E+04 0.1900093393E+02 + 29 0.1662162012E+03 -0.1678368374E+04 0.1900383601E+02 + 29 0.1661898459E+03 -0.1678662208E+04 0.1899720577E+02 + 29 0.1662226930E+03 -0.1678468086E+04 0.1899831034E+02 + 29 0.1662530236E+03 -0.1678342886E+04 0.1900263454E+02 + 29 0.1662064147E+03 -0.1678757735E+04 0.1899772315E+02 + 29 0.1662307657E+03 -0.1678533304E+04 0.1899982665E+02 + 29 0.1662510390E+03 -0.1678287538E+04 0.1900246882E+02 + 29 0.1661523335E+03 -0.1679034931E+04 0.1899350246E+02 + 29 0.1662293299E+03 -0.1678078206E+04 0.1900420870E+02 + 29 0.1662610896E+03 -0.1678349223E+04 0.1899923873E+02 + 29 0.1663707388E+03 -0.1678260281E+04 0.1900129022E+02 + 29 0.1663216677E+03 -0.1678015983E+04 0.1900450337E+02 + 29 0.1663044421E+03 -0.1678333420E+04 0.1899955997E+02 + 29 0.1663027962E+03 -0.1678170649E+04 0.1900168942E+02 + 29 0.1661914284E+03 -0.1678384932E+04 0.1900032164E+02 + 29 0.1662771747E+03 -0.1678051252E+04 0.1900346180E+02 + 29 0.1662219259E+03 -0.1678321333E+04 0.1900009574E+02 + 29 0.1661983645E+03 -0.1678452425E+04 0.1899906342E+02 + 29 0.1662939249E+03 -0.1678539537E+04 0.1899932405E+02 + 29 0.1662031438E+03 -0.1678238224E+04 0.1900281160E+02 + 29 0.1662389629E+03 -0.1678381001E+04 0.1899973931E+02 + 29 0.1662391949E+03 -0.1678673289E+04 0.1899552942E+02 + 29 0.1662477265E+03 -0.1678143136E+04 0.1900602852E+02 + 29 0.1662124110E+03 -0.1678766631E+04 0.1899603916E+02 + 29 0.1662644412E+03 -0.1678225133E+04 0.1900066843E+02 + 29 0.1662096597E+03 -0.1678648840E+04 0.1899620877E+02 + 29 0.1662711026E+03 -0.1677873969E+04 0.1900702907E+02 + 29 0.1662339570E+03 -0.1678297076E+04 0.1899941001E+02 + 29 0.1662459348E+03 -0.1678236726E+04 0.1900081543E+02 + 29 0.1662357298E+03 -0.1678048578E+04 0.1900521765E+02 + 29 0.1662576237E+03 -0.1678620771E+04 0.1899843026E+02 + 29 0.1661629550E+03 -0.1678462519E+04 0.1899772051E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7900000000E+02, Etot,Ep,Ek (eV) = -0.3576662611E+06 -0.3576769982E+06 0.1073705110E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7900000000E+02 0.11537E+04 0.50000E+03 0.47277E+03 0.10000E+03 0.37348E+05 + TOTAL MOMENTUM + 0.25690E+01 -0.23781E+01 0.10821E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.5308712874E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.720066E+03 -0.149444E+01 0.900269E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.149448E+01 0.721629E+03 -0.247625E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.899195E-02 -0.247611E+00 0.721260E+03 + Pressure Internal(Hartree/bohr^3) + -0.4587465617E-02 0.9521060319E-05 -0.5732095992E-07 + 0.9521060319E-05 -0.4597425142E-02 0.1577547783E-05 + -0.5732095992E-07 0.1577547783E-05 -0.4595072977E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999947028087151 0.997332178418531 0.994773993940170 1 1 1 + 29 0.154730819866715 0.166418545326431 0.981393344281617 1 1 1 + 29 0.157956190740092 0.984143410765292 0.243426658751701 1 1 1 + 29 0.006147313747002 0.168427249128119 0.261549307443831 1 1 1 + 29 0.970164753955344 0.999748839672542 0.474943943338485 1 1 1 + 29 0.164950530013124 0.149055199504756 0.508275192525387 1 1 1 + 29 0.179024267740810 0.990251265900973 0.741750576332604 1 1 1 + 29 0.999237342879429 0.156156311695786 0.731517590540832 1 1 1 + 29 0.990251635900818 0.314434441539760 0.022719207251061 1 1 1 + 29 0.148357750693197 0.478055009630984 0.024261442940663 1 1 1 + 29 0.167307187631928 0.336926125813420 0.296338948287110 1 1 1 + 29 0.009112755377581 0.514953671865671 0.272927599153427 1 1 1 + 29 0.999180495491972 0.332234218693376 0.504941460465762 1 1 1 + 29 0.165407611844655 0.502246554392802 0.537645905329960 1 1 1 + 29 0.192282910210204 0.325609664712042 0.738087552697386 1 1 1 + 29 0.991835061358911 0.489310951619050 0.770956615363122 1 1 1 + 29 0.990681822481737 0.681597942765428 0.999953205324579 1 1 1 + 29 0.163756368470712 0.828813851413464 0.994138268105948 1 1 1 + 29 0.177450219814663 0.669131770108287 0.285908229784751 1 1 1 + 29 0.001635239574434 0.819249616269977 0.269155459382198 1 1 1 + 29 0.998154212537245 0.658809860820978 0.531184274663853 1 1 1 + 29 0.185819344171733 0.827203551943994 0.517243159842530 1 1 1 + 29 0.156260240513935 0.648413084073518 0.781026262234338 1 1 1 + 29 0.002372479441926 0.852642152533287 0.725122006756610 1 1 1 + 29 0.332913473142114 0.014220903344334 0.021332874459008 1 1 1 + 29 0.506347181217766 0.159055719576184 0.966426228088133 1 1 1 + 29 0.505447793756141 0.004960084934121 0.242259178417179 1 1 1 + 29 0.324998002114626 0.163306084310825 0.276501074092075 1 1 1 + 29 0.349230005843066 0.009626740293293 0.493538699477517 1 1 1 + 29 0.513602008509787 0.179467349552158 0.498217995405922 1 1 1 + 29 0.518686762717412 0.000136244676806 0.714415777498413 1 1 1 + 29 0.345800747861606 0.156799237442460 0.740081243761854 1 1 1 + 29 0.326276005760046 0.311382057535655 0.024195664836342 1 1 1 + 29 0.500143852088849 0.498157063873204 0.020916116956878 1 1 1 + 29 0.505503353779132 0.324566020389182 0.222768439813938 1 1 1 + 29 0.330390280630328 0.501762140716230 0.258434450151477 1 1 1 + 29 0.351762859614353 0.332829317735119 0.503659861174955 1 1 1 + 29 0.497004474688672 0.495621145066300 0.509324972382958 1 1 1 + 29 0.502096280231788 0.338178906002110 0.782853758301365 1 1 1 + 29 0.329998873590222 0.494489669455322 0.815371064668633 1 1 1 + 29 0.335669109947495 0.677660114429842 0.038599662974074 1 1 1 + 29 0.510729813797574 0.827140482899261 0.021103170637957 1 1 1 + 29 0.498078977872671 0.666969533789750 0.284195675093712 1 1 1 + 29 0.335793913745640 0.845522772670378 0.261116409422854 1 1 1 + 29 0.336742888277778 0.652124923494275 0.549011833274248 1 1 1 + 29 0.502649158343742 0.831982396654528 0.502953971362480 1 1 1 + 29 0.497175018594880 0.658595968901564 0.784778640412763 1 1 1 + 29 0.352185872173261 0.836022930606144 0.776475080241656 1 1 1 + 29 0.662940231464665 0.001705611653977 0.976521718060653 1 1 1 + 29 0.839292483745029 0.155646670868410 0.992899346916180 1 1 1 + 29 0.816042349378294 0.011639166213728 0.234723601479205 1 1 1 + 29 0.653696958277706 0.164142927815303 0.229497548368696 1 1 1 + 29 0.678005676830596 0.009987722561275 0.486579914066412 1 1 1 + 29 0.823752865224862 0.181208200416946 0.503104067269009 1 1 1 + 29 0.823065193246504 0.994169028813252 0.739286349035013 1 1 1 + 29 0.682070343434370 0.181353704254144 0.747797505417045 1 1 1 + 29 0.682406114806733 0.339321216020033 0.994937734324527 1 1 1 + 29 0.850675119092696 0.498300808963761 0.033352610614835 1 1 1 + 29 0.815823470898081 0.320522417306569 0.259529638240355 1 1 1 + 29 0.662911412724113 0.506795790488880 0.239718068857369 1 1 1 + 29 0.664526773404218 0.350971754201792 0.511910448554935 1 1 1 + 29 0.835131067917766 0.493380736536625 0.471061641342720 1 1 1 + 29 0.833718029834682 0.340616734163005 0.757148571203282 1 1 1 + 29 0.671878527055682 0.513689342408301 0.744223644295422 1 1 1 + 29 0.673801548961028 0.663768767067374 0.993928591065514 1 1 1 + 29 0.826806651866490 0.847032912821032 0.015484814826976 1 1 1 + 29 0.827228425631223 0.671185016633498 0.238216066630402 1 1 1 + 29 0.667991594803333 0.835283051944956 0.270996556911060 1 1 1 + 29 0.672920575988882 0.660523404652174 0.493765148532844 1 1 1 + 29 0.828770622401218 0.820092029853709 0.499886544521231 1 1 1 + 29 0.837288729715997 0.674910169896178 0.764306044083737 1 1 1 + 29 0.661831675993652 0.822593094811696 0.749681183397402 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000052971912850 -0.002667821581469 -0.005226006059831 1 1 1 + 29 0.154730819866714 0.166418545326431 -0.018606655718382 1 1 1 + 29 0.157956190740092 -0.015856589234709 0.243426658751701 1 1 1 + 29 0.006147313747003 0.168427249128119 0.261549307443831 1 1 1 + 29 -0.029835246044656 -0.000251160327459 0.474943943338484 1 1 1 + 29 0.164950530013124 0.149055199504755 0.508275192525388 1 1 1 + 29 0.179024267740809 -0.009748734099027 0.741750576332605 1 1 1 + 29 -0.000762657120570 0.156156311695786 0.731517590540832 1 1 1 + 29 -0.009748364099182 0.314434441539761 0.022719207251062 1 1 1 + 29 0.148357750693197 0.478055009630985 0.024261442940663 1 1 1 + 29 0.167307187631928 0.336926125813420 0.296338948287111 1 1 1 + 29 0.009112755377581 0.514953671865671 0.272927599153428 1 1 1 + 29 -0.000819504508028 0.332234218693376 0.504941460465762 1 1 1 + 29 0.165407611844655 0.502246554392801 0.537645905329960 1 1 1 + 29 0.192282910210204 0.325609664712042 0.738087552697386 1 1 1 + 29 -0.008164938641089 0.489310951619050 0.770956615363124 1 1 1 + 29 -0.009318177518263 0.681597942765426 -0.000046794675420 1 1 1 + 29 0.163756368470713 0.828813851413463 -0.005861731894052 1 1 1 + 29 0.177450219814663 0.669131770108287 0.285908229784751 1 1 1 + 29 0.001635239574434 0.819249616269977 0.269155459382197 1 1 1 + 29 -0.001845787462755 0.658809860820977 0.531184274663853 1 1 1 + 29 0.185819344171733 0.827203551943993 0.517243159842530 1 1 1 + 29 0.156260240513935 0.648413084073518 0.781026262234338 1 1 1 + 29 0.002372479441926 0.852642152533287 0.725122006756609 1 1 1 + 29 0.332913473142114 0.014220903344335 0.021332874459008 1 1 1 + 29 0.506347181217766 0.159055719576185 -0.033573771911867 1 1 1 + 29 0.505447793756140 0.004960084934121 0.242259178417180 1 1 1 + 29 0.324998002114626 0.163306084310825 0.276501074092075 1 1 1 + 29 0.349230005843066 0.009626740293294 0.493538699477517 1 1 1 + 29 0.513602008509788 0.179467349552158 0.498217995405922 1 1 1 + 29 0.518686762717412 0.000136244676806 0.714415777498415 1 1 1 + 29 0.345800747861605 0.156799237442459 0.740081243761854 1 1 1 + 29 0.326276005760047 0.311382057535655 0.024195664836342 1 1 1 + 29 0.500143852088849 0.498157063873203 0.020916116956878 1 1 1 + 29 0.505503353779131 0.324566020389182 0.222768439813938 1 1 1 + 29 0.330390280630329 0.501762140716230 0.258434450151477 1 1 1 + 29 0.351762859614353 0.332829317735119 0.503659861174955 1 1 1 + 29 0.497004474688672 0.495621145066299 0.509324972382959 1 1 1 + 29 0.502096280231788 0.338178906002110 0.782853758301365 1 1 1 + 29 0.329998873590223 0.494489669455322 0.815371064668634 1 1 1 + 29 0.335669109947494 0.677660114429843 0.038599662974075 1 1 1 + 29 0.510729813797574 0.827140482899260 0.021103170637958 1 1 1 + 29 0.498078977872671 0.666969533789750 0.284195675093712 1 1 1 + 29 0.335793913745640 0.845522772670379 0.261116409422853 1 1 1 + 29 0.336742888277778 0.652124923494274 0.549011833274248 1 1 1 + 29 0.502649158343742 0.831982396654528 0.502953971362480 1 1 1 + 29 0.497175018594880 0.658595968901564 0.784778640412762 1 1 1 + 29 0.352185872173260 0.836022930606144 0.776475080241656 1 1 1 + 29 0.662940231464664 0.001705611653976 -0.023478281939348 1 1 1 + 29 0.839292483745029 0.155646670868410 -0.007100653083820 1 1 1 + 29 0.816042349378294 0.011639166213728 0.234723601479205 1 1 1 + 29 0.653696958277706 0.164142927815302 0.229497548368696 1 1 1 + 29 0.678005676830596 0.009987722561274 0.486579914066413 1 1 1 + 29 0.823752865224862 0.181208200416945 0.503104067269009 1 1 1 + 29 0.823065193246506 -0.005830971186748 0.739286349035014 1 1 1 + 29 0.682070343434370 0.181353704254144 0.747797505417045 1 1 1 + 29 0.682406114806734 0.339321216020034 -0.005062265675474 1 1 1 + 29 0.850675119092697 0.498300808963761 0.033352610614833 1 1 1 + 29 0.815823470898082 0.320522417306570 0.259529638240355 1 1 1 + 29 0.662911412724112 0.506795790488880 0.239718068857369 1 1 1 + 29 0.664526773404219 0.350971754201791 0.511910448554935 1 1 1 + 29 0.835131067917765 0.493380736536624 0.471061641342720 1 1 1 + 29 0.833718029834682 0.340616734163005 0.757148571203283 1 1 1 + 29 0.671878527055683 0.513689342408302 0.744223644295423 1 1 1 + 29 0.673801548961027 0.663768767067375 -0.006071408934484 1 1 1 + 29 0.826806651866490 0.847032912821031 0.015484814826975 1 1 1 + 29 0.827228425631223 0.671185016633499 0.238216066630403 1 1 1 + 29 0.667991594803331 0.835283051944956 0.270996556911059 1 1 1 + 29 0.672920575988881 0.660523404652173 0.493765148532844 1 1 1 + 29 0.828770622401217 0.820092029853710 0.499886544521231 1 1 1 + 29 0.837288729715997 0.674910169896178 0.764306044083737 1 1 1 + 29 0.661831675993653 0.822593094811696 0.749681183397401 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.008001387559587 0.138741741984850 -0.161692184349677 + 29 -0.531829047689687 0.434589413433729 -0.476352548342770 + 29 -0.037063743217383 -0.745774070994550 -0.658785691306222 + 29 0.315775694142381 0.447589821452106 0.143890502388872 + 29 -0.873617501337676 -0.086861023817017 -0.224315575162490 + 29 0.105513464941399 -0.279820878135872 0.152239144130690 + 29 0.042570492352052 -0.508184897848860 -0.627728885952020 + 29 0.329362079283963 -0.124697321930259 -0.395118033128191 + 29 -0.223460926068124 -0.894142292388247 0.560241542943818 + 29 -0.618570655919164 -0.356350627418423 0.293619744814336 + 29 -0.246945040889194 0.250296542987029 0.783887500818030 + 29 -0.029340664275130 0.373990993904795 0.172996058983775 + 29 0.069818426028131 -0.149062053127517 -0.364041447506204 + 29 -0.312247361290871 0.351862013863208 0.637957176497821 + 29 1.185059719822622 0.188276451687477 -0.376217032550357 + 29 -0.299977868546123 -0.220909568367709 0.246427834248737 + 29 -0.440089617433131 0.457696693139543 -0.236453116082250 + 29 -0.194284093145148 -0.209742954249390 -0.189469062222776 + 29 0.223542315089124 0.082610294146796 0.457476800110735 + 29 -0.016889808026169 -0.266109669502777 0.126215172929931 + 29 -0.132042594199279 -0.460800780725376 0.391235020052923 + 29 0.312968382562856 -0.198568836206676 -0.165498418660441 + 29 -0.650371976827784 -0.801205211780828 -0.114035905403437 + 29 0.066722832643905 0.897141491481546 -0.654445999418688 + 29 0.166069396810567 0.499041290241518 0.757884054367768 + 29 0.114408293854693 -0.081851081381206 -0.973379490507613 + 29 0.068937046144230 0.185890927909012 -0.279709161083780 + 29 -0.290361759724271 -0.343469289680779 0.769501178478168 + 29 0.481594006036001 1.025084047392470 -0.406723234710044 + 29 -0.025028786868015 0.223888448122872 -0.084401364265756 + 29 0.380870047395558 -0.200108345934895 -0.974809309808042 + 29 0.430568544360206 -0.307095705349190 -0.302929666821157 + 29 0.085743572773692 -0.428242365774793 0.303620254554514 + 29 -0.127292791944305 -0.475192390766087 -0.005829985674804 + 29 0.201894854560102 -0.248820915969451 -0.822981366669587 + 29 -0.043475869405045 0.441003164723190 -0.131894285657306 + 29 0.384819074296264 -0.143585719429999 0.001806962495450 + 29 -0.318388348475489 -0.308089443438308 -0.155261533521285 + 29 0.073682735903223 -0.218478744116334 0.941731929576230 + 29 0.083308754545543 -0.357485476260910 0.842954144366049 + 29 0.184372385502712 0.515762718897749 0.764430865238335 + 29 0.145854624247106 -0.344763063634572 0.031353966779735 + 29 0.273636829840052 0.028681766621458 0.814333463677961 + 29 -0.210371665732716 0.450600053242439 0.213525941826788 + 29 0.139862674048084 -0.434544706326582 0.447316699364009 + 29 0.216051375826466 0.176060806405416 -0.095695903946401 + 29 -0.054468053604862 -0.118397809838879 0.652857989361190 + 29 0.462687413936973 -0.144643473427374 0.292865172175043 + 29 0.063092352409019 0.243874477754160 -0.392372220298401 + 29 0.348723928770355 -0.511382491564640 0.121968922499601 + 29 -0.920776783109451 0.229792386349353 -0.272898305126563 + 29 -0.753782346880619 -0.334342955445371 0.014150105018296 + 29 0.499459005204933 0.336244938284214 -0.322658088356850 + 29 -0.516668324071117 0.603122359544364 0.207172516057988 + 29 -0.374862873780057 -0.142762813746830 -0.227824164785659 + 29 0.999836107054999 0.665236015177457 -0.060327660817817 + 29 0.592988186661538 -0.103797143875363 -0.159211199963470 + 29 0.527953539412990 0.159276943840357 0.580014468087603 + 29 -0.798929451407542 -0.348121117385649 0.578912376952032 + 29 -0.143699852239951 0.576620769598361 -0.510744074844021 + 29 0.276139308571490 0.510013024426767 0.237507933937463 + 29 0.043217599012534 -0.533410678906519 -1.001334298337038 + 29 -0.412756713711096 0.003083014129594 0.224444045385483 + 29 -0.138457048188070 0.712852751482652 -0.513668051907890 + 29 0.170450387612287 -0.111577192670792 -0.651140573065963 + 29 -0.164129182819417 0.585783326614009 0.575982010377732 + 29 -0.397389019465913 0.087620465264385 -0.639407628483662 + 29 0.270673830244110 0.066606978882224 0.756731899537336 + 29 0.321012599611644 0.020537820858755 -0.544892234454911 + 29 -0.198404370278618 -0.547673174238499 -0.170715388920511 + 29 0.029636330116251 0.313957893791966 0.228523130318192 + 29 -0.166533976135385 -0.235327271488041 0.074594449816640 + Velocity (bohr/fs) + 29 0.005560466246857 -0.001355256445279 -0.008244177238520 + 29 0.005805128895174 -0.019920459082427 0.001400138693607 + 29 0.003189458511474 0.004214318177162 0.004315379980439 + 29 -0.009312749109010 0.000666793114970 -0.003608372548220 + 29 -0.004880140197471 0.002971798179434 -0.001273047457029 + 29 0.004518790169823 -0.005514961019654 0.009287131070924 + 29 0.002799277085494 0.003678691736319 0.013411563723470 + 29 -0.013228480087994 -0.009698776851940 0.006176116399998 + 29 -0.007266523786125 0.008077979610747 0.001733271078575 + 29 0.007115468300268 -0.002324854126920 -0.004883241906216 + 29 -0.006554886364500 0.001059043941785 0.002075000555910 + 29 0.002009617632226 -0.000759257917254 0.007510399087972 + 29 -0.004727371198025 -0.001994463233462 -0.001860393233851 + 29 0.009811584374903 0.004518594775552 0.000838408673698 + 29 -0.005340915353904 -0.014630829916289 0.004831289785325 + 29 0.007966369728259 0.005868374133591 0.007387924396539 + 29 -0.001653658089488 -0.003536236093709 0.010030780856595 + 29 0.007001812119952 0.006848462419336 0.000836609890395 + 29 -0.000358606666683 0.001833392680427 0.002151761324608 + 29 0.011139092299444 -0.007074123969199 -0.000479251390739 + 29 0.002364814789651 0.004456781142004 0.006097676207579 + 29 -0.000802242430584 -0.004020731603043 0.017253377806089 + 29 0.013864682322717 -0.000548271894694 0.009173869046027 + 29 0.006586529580069 -0.005252924964487 0.006830551503270 + 29 -0.009538509270695 -0.005661600282627 -0.002494432134652 + 29 -0.006066964687657 0.004215927110881 0.006991637402556 + 29 -0.007854314125679 0.011464217468324 0.010292512009113 + 29 0.007719562630466 -0.000972334030302 -0.005648407943789 + 29 0.003423213679791 -0.007645743000627 0.000708076808590 + 29 -0.002344454348848 0.002095915623928 0.008831884719388 + 29 0.000514772725484 0.015068602576434 0.003996899378841 + 29 -0.000403660439926 0.007410971190540 -0.006101003852494 + 29 0.001244763028176 0.000059123891775 -0.001175879868878 + 29 -0.002897017267943 0.014282768237179 -0.000180209791973 + 29 -0.004469013159416 -0.005409541382760 0.009796893404618 + 29 -0.001535136700684 -0.006182821829663 -0.002760354300444 + 29 0.002851934402113 -0.013721069547963 0.008659454616748 + 29 0.012931526862389 0.015588873059306 -0.000132373946342 + 29 -0.005846494780299 -0.001205680237223 0.001184578562399 + 29 -0.011897704839418 0.005626344794336 0.016101434142648 + 29 -0.012080228697842 -0.006511406428275 0.000332139513738 + 29 0.002938071921838 -0.001816391568082 -0.000295824417167 + 29 0.004010203209264 -0.000849975027631 0.005574105317606 + 29 0.004333053701298 -0.000493390754009 -0.010565968287468 + 29 -0.009497946001653 0.003199418283032 0.013882619387974 + 29 0.006826852095379 -0.013863324653254 0.005729990123330 + 29 0.010712824970544 0.002607294936433 0.003473638950866 + 29 -0.003998718833840 0.003044007973201 0.007090022048690 + 29 0.005949903494798 -0.003950112369500 0.002957323175203 + 29 0.001178193588587 0.003267238067035 -0.015972543785889 + 29 0.004049604147239 0.000965551070502 0.010215762972917 + 29 0.012842825832637 0.002409706751985 -0.010862555344875 + 29 -0.004477154071665 -0.002533143408415 0.001954265476806 + 29 0.003726975728115 0.006218346181754 -0.001428367770705 + 29 0.010027927229896 0.010905505624828 0.002735146635815 + 29 -0.000256334704758 -0.009907288252109 -0.011880438211856 + 29 -0.002574303326398 0.016184453253199 0.000260572056412 + 29 -0.004941359044471 -0.002723244955135 0.006422894535957 + 29 0.007062818525752 0.001864864678650 0.005261967511887 + 29 0.011464819932655 -0.008194925650189 0.009592853123481 + 29 0.005722920099952 0.000450034857799 -0.009618696121994 + 29 -0.006562689176726 0.001004714411609 0.001321276514629 + 29 -0.000580100786941 -0.003855571107119 -0.003185477413971 + 29 0.008291666417527 -0.006610714656008 0.013555217784520 + 29 -0.009582144548843 -0.000060134273880 0.014994897917018 + 29 -0.007070296928692 0.002476745531005 -0.010135070884499 + 29 0.001955977742163 -0.010740264293552 0.002639631143241 + 29 0.006670013580244 -0.010244075309983 -0.003690446126027 + 29 -0.009865513163416 0.005087729957193 0.005633819886903 + 29 -0.014802223194208 0.006194106227192 0.004883450880688 + 29 0.009469243814267 -0.001854156422030 -0.006841778763694 + 29 -0.004481179517730 -0.019335366625749 -0.013436613305668 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459073E+06 + 29 0.1661921950E+03 -0.1678738904E+04 0.1899679404E+02 + 29 0.1662146259E+03 -0.1678856103E+04 0.1899790857E+02 + 29 0.1661872272E+03 -0.1678763544E+04 0.1899856859E+02 + 29 0.1661920185E+03 -0.1678443831E+04 0.1900237306E+02 + 29 0.1662364101E+03 -0.1678509337E+04 0.1900191769E+02 + 29 0.1662294228E+03 -0.1678277548E+04 0.1900307217E+02 + 29 0.1662228761E+03 -0.1678397316E+04 0.1900490493E+02 + 29 0.1661987349E+03 -0.1679005995E+04 0.1899237197E+02 + 29 0.1662851512E+03 -0.1678661404E+04 0.1899996513E+02 + 29 0.1662241934E+03 -0.1679111026E+04 0.1899549244E+02 + 29 0.1662058972E+03 -0.1678474460E+04 0.1900259469E+02 + 29 0.1662878447E+03 -0.1678548781E+04 0.1900124889E+02 + 29 0.1661807125E+03 -0.1678487580E+04 0.1899944428E+02 + 29 0.1662747197E+03 -0.1678252954E+04 0.1900420128E+02 + 29 0.1662595067E+03 -0.1678932756E+04 0.1899581912E+02 + 29 0.1662111517E+03 -0.1678468892E+04 0.1900163579E+02 + 29 0.1662640329E+03 -0.1678521755E+04 0.1900066749E+02 + 29 0.1661525473E+03 -0.1678576722E+04 0.1900241855E+02 + 29 0.1662293114E+03 -0.1678693883E+04 0.1899726758E+02 + 29 0.1661964202E+03 -0.1678867889E+04 0.1899461149E+02 + 29 0.1662206633E+03 -0.1678499035E+04 0.1899975640E+02 + 29 0.1662516626E+03 -0.1679010945E+04 0.1899493593E+02 + 29 0.1662525871E+03 -0.1678567448E+04 0.1900099283E+02 + 29 0.1662070049E+03 -0.1678644201E+04 0.1899825498E+02 + 29 0.1662030958E+03 -0.1679062860E+04 0.1899287715E+02 + 29 0.1662952857E+03 -0.1678166793E+04 0.1900552453E+02 + 29 0.1662023671E+03 -0.1678393694E+04 0.1899783575E+02 + 29 0.1663192939E+03 -0.1678565129E+04 0.1900010382E+02 + 29 0.1663291601E+03 -0.1678004098E+04 0.1900787463E+02 + 29 0.1661898658E+03 -0.1678569617E+04 0.1899676658E+02 + 29 0.1662652611E+03 -0.1678274173E+04 0.1900236892E+02 + 29 0.1662249346E+03 -0.1678233723E+04 0.1900240357E+02 + 29 0.1661786061E+03 -0.1678542262E+04 0.1900152595E+02 + 29 0.1663104266E+03 -0.1678076318E+04 0.1900821052E+02 + 29 0.1662158280E+03 -0.1678627324E+04 0.1899512692E+02 + 29 0.1661601068E+03 -0.1678834462E+04 0.1899508368E+02 + 29 0.1662774331E+03 -0.1678623195E+04 0.1899857473E+02 + 29 0.1662376527E+03 -0.1678661829E+04 0.1900013100E+02 + 29 0.1661968615E+03 -0.1678710026E+04 0.1899349046E+02 + 29 0.1662423774E+03 -0.1678438391E+04 0.1900087269E+02 + 29 0.1662165318E+03 -0.1678400332E+04 0.1900410208E+02 + 29 0.1661877013E+03 -0.1678669664E+04 0.1899709894E+02 + 29 0.1662255283E+03 -0.1678452499E+04 0.1899834606E+02 + 29 0.1662465179E+03 -0.1678297389E+04 0.1900222247E+02 + 29 0.1662073761E+03 -0.1678771335E+04 0.1899792554E+02 + 29 0.1662276959E+03 -0.1678525856E+04 0.1899962370E+02 + 29 0.1662536302E+03 -0.1678278004E+04 0.1900255554E+02 + 29 0.1661512555E+03 -0.1679026035E+04 0.1899348284E+02 + 29 0.1662232892E+03 -0.1678094864E+04 0.1900423319E+02 + 29 0.1662585144E+03 -0.1678333104E+04 0.1899918378E+02 + 29 0.1663656254E+03 -0.1678294865E+04 0.1900145578E+02 + 29 0.1663146979E+03 -0.1678051749E+04 0.1900445448E+02 + 29 0.1662996707E+03 -0.1678356366E+04 0.1899945331E+02 + 29 0.1663122682E+03 -0.1678152750E+04 0.1900182342E+02 + 29 0.1661928051E+03 -0.1678343265E+04 0.1900023967E+02 + 29 0.1662737841E+03 -0.1678079789E+04 0.1900344841E+02 + 29 0.1662146891E+03 -0.1678328864E+04 0.1899998444E+02 + 29 0.1662032572E+03 -0.1678428512E+04 0.1899913685E+02 + 29 0.1663004448E+03 -0.1678507383E+04 0.1899941772E+02 + 29 0.1662055397E+03 -0.1678250437E+04 0.1900307232E+02 + 29 0.1662393447E+03 -0.1678373185E+04 0.1899968060E+02 + 29 0.1662427025E+03 -0.1678657168E+04 0.1899545823E+02 + 29 0.1662443228E+03 -0.1678138283E+04 0.1900591533E+02 + 29 0.1662067691E+03 -0.1678788431E+04 0.1899603489E+02 + 29 0.1662610213E+03 -0.1678240632E+04 0.1900067754E+02 + 29 0.1662049052E+03 -0.1678665747E+04 0.1899610012E+02 + 29 0.1662704246E+03 -0.1677903218E+04 0.1900714771E+02 + 29 0.1662343936E+03 -0.1678278133E+04 0.1899936806E+02 + 29 0.1662499859E+03 -0.1678215106E+04 0.1900113771E+02 + 29 0.1662314789E+03 -0.1678029493E+04 0.1900495742E+02 + 29 0.1662536052E+03 -0.1678619076E+04 0.1899834569E+02 + 29 0.1661638580E+03 -0.1678470313E+04 0.1899789178E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8000000000E+02, Etot,Ep,Ek (eV) = -0.3576650541E+06 -0.3576771012E+06 0.1204719300E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8000000000E+02 0.12945E+04 0.50000E+03 0.48304E+03 0.10000E+03 0.38643E+05 + TOTAL MOMENTUM + 0.27086E+01 -0.25073E+01 0.11410E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.3348456036E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.720118E+03 -0.127853E+01 0.550621E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.127857E+01 0.721735E+03 -0.189105E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.551839E-02 -0.189113E+00 0.721369E+03 + Pressure Internal(Hartree/bohr^3) + -0.4587794172E-02 0.8145513979E-05 -0.3511828663E-07 + 0.8145513979E-05 -0.4598094587E-02 0.1204791536E-05 + -0.3511828663E-07 0.1204791536E-05 -0.4595768110E-02 + Position (normalized), move_x, move_y, move_z + 29 0.000225124798644 0.997263441787472 0.994157336655377 1 1 1 + 29 0.155024811063296 0.165419422760935 0.981503354518146 1 1 1 + 29 0.158115932701372 0.984359351502564 0.243757238138478 1 1 1 + 29 0.005679440322433 0.168457463058201 0.261277154192072 1 1 1 + 29 0.969926836565680 0.999898045923400 0.474850810099226 1 1 1 + 29 0.165175746387138 0.148781389541278 0.508970175355612 1 1 1 + 29 0.179163942908365 0.990438763324521 0.742763086858926 1 1 1 + 29 0.998573575649687 0.155672213759309 0.731984970113885 1 1 1 + 29 0.989889848439927 0.314844614316149 0.022843338183841 1 1 1 + 29 0.148717869143145 0.477941249844040 0.023892098979654 1 1 1 + 29 0.166981148390174 0.336977332232163 0.296486366237099 1 1 1 + 29 0.009213447615022 0.514913093079313 0.273489101126334 1 1 1 + 29 0.998943624166106 0.332135530927484 0.504805738159841 1 1 1 + 29 0.165900403944554 0.502470039477243 0.537702102729563 1 1 1 + 29 0.192007566280060 0.324876761508090 0.738453865806958 1 1 1 + 29 0.992235501183408 0.489605932526186 0.771508161428729 1 1 1 + 29 0.990602209787328 0.681417921390815 0.000708039752715 1 1 1 + 29 0.164107838778475 0.829157761782759 0.994203003849438 1 1 1 + 29 0.177430726207739 0.669222868214549 0.286064826662132 1 1 1 + 29 0.002192347243521 0.818897747440493 0.269118190252669 1 1 1 + 29 0.998273383445360 0.659035934034374 0.531637528129416 1 1 1 + 29 0.185777042459371 0.827003890348787 0.518538979345403 1 1 1 + 29 0.156958063119419 0.648391267692556 0.781715541031251 1 1 1 + 29 0.002701360362782 0.852373220413460 0.725641190381045 1 1 1 + 29 0.332435357168812 0.013934318155276 0.021137835978818 1 1 1 + 29 0.506043014404770 0.159267101175445 0.966960837044749 1 1 1 + 29 0.505054571610761 0.005532032822900 0.243034097335469 1 1 1 + 29 0.325386033609418 0.163259864764919 0.276069350776973 1 1 1 + 29 0.349397811842508 0.009237265666634 0.493596071938944 1 1 1 + 29 0.513484953325234 0.179570587358923 0.498881313129655 1 1 1 + 29 0.518709841397426 0.000891120573282 0.714725781965972 1 1 1 + 29 0.345777554695158 0.157171955334151 0.739626815071381 1 1 1 + 29 0.326337648637009 0.311388006535664 0.024104285686736 1 1 1 + 29 0.499999881656505 0.498874567908785 0.020902661483677 1 1 1 + 29 0.505278478198414 0.324297265106817 0.223511879696233 1 1 1 + 29 0.330313822783875 0.501449898389699 0.258228793103962 1 1 1 + 29 0.351902776130786 0.332144224511018 0.504309342173348 1 1 1 + 29 0.497653316637381 0.496402790710362 0.509316671197665 1 1 1 + 29 0.501803422203487 0.338120144960139 0.782932735842580 1 1 1 + 29 0.329403368763566 0.494773502546632 0.816569912145226 1 1 1 + 29 0.335063772106739 0.677330919409617 0.038616562074207 1 1 1 + 29 0.510875707378939 0.827052066863496 0.021080653752313 1 1 1 + 29 0.498277588429100 0.666926831933384 0.284605223263496 1 1 1 + 29 0.336012050163122 0.845494952723001 0.260321673740751 1 1 1 + 29 0.336266983731839 0.652287941129837 0.550048406336422 1 1 1 + 29 0.502989012616601 0.831287956491760 0.503384750752951 1 1 1 + 29 0.497711074159379 0.658727169227747 0.785032336318909 1 1 1 + 29 0.351982690331536 0.836176151365852 0.777003795459852 1 1 1 + 29 0.663237304449774 0.001506389384713 0.976747644177909 1 1 1 + 29 0.839348960195975 0.155813616659967 0.991700052291603 1 1 1 + 29 0.816251276840376 0.011685840980936 0.235492692464918 1 1 1 + 29 0.654344407492170 0.164265757166839 0.228682657159130 1 1 1 + 29 0.677778314757400 0.009858707697453 0.486729875366639 1 1 1 + 29 0.823942836283231 0.181514922572795 0.502994761321976 1 1 1 + 29 0.823569240735667 0.994715336032867 0.739493886035528 1 1 1 + 29 0.682050538893971 0.180853659923750 0.746907048883596 1 1 1 + 29 0.682273247658682 0.340131214922429 0.994958947344065 1 1 1 + 29 0.850424346187295 0.498163525102758 0.033828278161870 1 1 1 + 29 0.816182217067068 0.320618099125026 0.259918242337325 1 1 1 + 29 0.663485693965984 0.506381988929061 0.240442931817257 1 1 1 + 29 0.664811007702956 0.350990693315082 0.511186511368701 1 1 1 + 29 0.834802610812423 0.493434702967300 0.471171239516320 1 1 1 + 29 0.833691907374808 0.340423921939665 0.756907292701523 1 1 1 + 29 0.672294104006679 0.513353804370808 0.745245733943503 1 1 1 + 29 0.673321220471616 0.663766539882134 0.995060104530670 1 1 1 + 29 0.826454261746693 0.847152664346943 0.014718599139416 1 1 1 + 29 0.827329007680567 0.670647357342728 0.238420753825513 1 1 1 + 29 0.668323224947672 0.834770350508856 0.270711823817544 1 1 1 + 29 0.672425026027232 0.660777663626603 0.494193423275255 1 1 1 + 29 0.828031851175882 0.820405581861034 0.500254615846221 1 1 1 + 29 0.837762014578790 0.674815262261764 0.763790482977618 1 1 1 + 29 0.661608766690652 0.821627910183360 0.748672592109277 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.000225124798643 -0.002736558212528 -0.005842663344623 1 1 1 + 29 0.155024811063295 0.165419422760936 -0.018496645481853 1 1 1 + 29 0.158115932701372 -0.015640648497437 0.243757238138477 1 1 1 + 29 0.005679440322433 0.168457463058201 0.261277154192072 1 1 1 + 29 -0.030073163434320 -0.000101954076601 0.474850810099225 1 1 1 + 29 0.165175746387138 0.148781389541278 0.508970175355613 1 1 1 + 29 0.179163942908364 -0.009561236675480 0.742763086858927 1 1 1 + 29 -0.001426424350313 0.155672213759310 0.731984970113885 1 1 1 + 29 -0.010110151560073 0.314844614316150 0.022843338183841 1 1 1 + 29 0.148717869143145 0.477941249844041 0.023892098979655 1 1 1 + 29 0.166981148390174 0.336977332232162 0.296486366237099 1 1 1 + 29 0.009213447615023 0.514913093079313 0.273489101126334 1 1 1 + 29 -0.001056375833895 0.332135530927484 0.504805738159841 1 1 1 + 29 0.165900403944554 0.502470039477242 0.537702102729564 1 1 1 + 29 0.192007566280060 0.324876761508089 0.738453865806958 1 1 1 + 29 -0.007764498816591 0.489605932526185 0.771508161428731 1 1 1 + 29 -0.009397790212672 0.681417921390814 0.000708039752716 1 1 1 + 29 0.164107838778475 0.829157761782758 -0.005796996150562 1 1 1 + 29 0.177430726207739 0.669222868214548 0.286064826662132 1 1 1 + 29 0.002192347243522 0.818897747440493 0.269118190252668 1 1 1 + 29 -0.001726616554640 0.659035934034374 0.531637528129416 1 1 1 + 29 0.185777042459372 0.827003890348786 0.518538979345403 1 1 1 + 29 0.156958063119419 0.648391267692556 0.781715541031250 1 1 1 + 29 0.002701360362782 0.852373220413460 0.725641190381044 1 1 1 + 29 0.332435357168812 0.013934318155277 0.021137835978818 1 1 1 + 29 0.506043014404771 0.159267101175446 -0.033039162955251 1 1 1 + 29 0.505054571610760 0.005532032822900 0.243034097335469 1 1 1 + 29 0.325386033609418 0.163259864764919 0.276069350776973 1 1 1 + 29 0.349397811842508 0.009237265666634 0.493596071938944 1 1 1 + 29 0.513484953325235 0.179570587358923 0.498881313129655 1 1 1 + 29 0.518709841397427 0.000891120573282 0.714725781965973 1 1 1 + 29 0.345777554695157 0.157171955334151 0.739626815071381 1 1 1 + 29 0.326337648637009 0.311388006535665 0.024104285686736 1 1 1 + 29 0.499999881656505 0.498874567908785 0.020902661483677 1 1 1 + 29 0.505278478198414 0.324297265106817 0.223511879696234 1 1 1 + 29 0.330313822783875 0.501449898389699 0.258228793103961 1 1 1 + 29 0.351902776130786 0.332144224511017 0.504309342173348 1 1 1 + 29 0.497653316637381 0.496402790710362 0.509316671197665 1 1 1 + 29 0.501803422203486 0.338120144960139 0.782932735842581 1 1 1 + 29 0.329403368763567 0.494773502546632 0.816569912145227 1 1 1 + 29 0.335063772106738 0.677330919409618 0.038616562074208 1 1 1 + 29 0.510875707378939 0.827052066863495 0.021080653752314 1 1 1 + 29 0.498277588429100 0.666926831933383 0.284605223263496 1 1 1 + 29 0.336012050163123 0.845494952723002 0.260321673740751 1 1 1 + 29 0.336266983731839 0.652287941129837 0.550048406336422 1 1 1 + 29 0.502989012616602 0.831287956491760 0.503384750752952 1 1 1 + 29 0.497711074159379 0.658727169227747 0.785032336318908 1 1 1 + 29 0.351982690331535 0.836176151365852 0.777003795459852 1 1 1 + 29 0.663237304449774 0.001506389384712 -0.023252355822092 1 1 1 + 29 0.839348960195975 0.155813616659967 -0.008299947708397 1 1 1 + 29 0.816251276840376 0.011685840980937 0.235492692464918 1 1 1 + 29 0.654344407492170 0.164265757166838 0.228682657159130 1 1 1 + 29 0.677778314757399 0.009858707697452 0.486729875366640 1 1 1 + 29 0.823942836283231 0.181514922572794 0.502994761321976 1 1 1 + 29 0.823569240735669 -0.005284663967133 0.739493886035528 1 1 1 + 29 0.682050538893971 0.180853659923750 0.746907048883596 1 1 1 + 29 0.682273247658683 0.340131214922430 -0.005041052655936 1 1 1 + 29 0.850424346187295 0.498163525102757 0.033828278161868 1 1 1 + 29 0.816182217067068 0.320618099125027 0.259918242337324 1 1 1 + 29 0.663485693965984 0.506381988929062 0.240442931817257 1 1 1 + 29 0.664811007702956 0.350990693315082 0.511186511368701 1 1 1 + 29 0.834802610812422 0.493434702967299 0.471171239516320 1 1 1 + 29 0.833691907374808 0.340423921939665 0.756907292701524 1 1 1 + 29 0.672294104006680 0.513353804370809 0.745245733943504 1 1 1 + 29 0.673321220471615 0.663766539882135 -0.004939895469328 1 1 1 + 29 0.826454261746693 0.847152664346941 0.014718599139416 1 1 1 + 29 0.827329007680567 0.670647357342728 0.238420753825514 1 1 1 + 29 0.668323224947671 0.834770350508856 0.270711823817544 1 1 1 + 29 0.672425026027231 0.660777663626603 0.494193423275255 1 1 1 + 29 0.828031851175881 0.820405581861035 0.500254615846222 1 1 1 + 29 0.837762014578790 0.674815262261765 0.763790482977618 1 1 1 + 29 0.661608766690652 0.821627910183360 0.748672592109276 1 1 1 + Force (-force, eV/Angstrom) + 29 0.026348261789280 0.151205176274642 -0.210261684227830 + 29 -0.488341178639495 0.337227580476812 -0.493807733990531 + 29 -0.016493850445912 -0.732920039889088 -0.665771068751722 + 29 0.274557678367710 0.451645544784712 0.134021897263703 + 29 -0.906152962314108 -0.046731846032809 -0.239716912864030 + 29 0.135166810453991 -0.286215076168337 0.200801082080347 + 29 0.043539422281846 -0.492560928087247 -0.573869394692433 + 29 0.245012520001903 -0.171015285757302 -0.355057262118983 + 29 -0.283929410936072 -0.851846144363136 0.566747836059177 + 29 -0.570046362028759 -0.342993510995013 0.234413168934739 + 29 -0.282939231926852 0.277110996164312 0.776480053280914 + 29 -0.035609900889776 0.373082812227392 0.194020093276475 + 29 0.041132617256110 -0.167123987610918 -0.389912597370180 + 29 -0.280535637820380 0.400744598858353 0.613122785598649 + 29 1.188953690181595 0.127120672705761 -0.364680258509978 + 29 -0.266154545228092 -0.190297197750608 0.269273717989411 + 29 -0.461849464190041 0.446986418869077 -0.193500875586558 + 29 -0.161350401480719 -0.179822790089196 -0.209254738208117 + 29 0.202670037623918 0.087730467611996 0.443318740775089 + 29 0.038060060014135 -0.298147128540142 0.087484739404194 + 29 -0.145527040462233 -0.444990864338243 0.407015943721688 + 29 0.295117271319968 -0.214609065480721 -0.104485504493519 + 29 -0.572683649281179 -0.821370839266791 -0.104515304562279 + 29 0.107366324853686 0.874610518401339 -0.625646745280503 + 29 0.109691377675679 0.482176878430630 0.754433585647673 + 29 0.083320832247462 -0.053769771665266 -0.956086890912833 + 29 0.018019275592609 0.227369193928246 -0.222766435960479 + 29 -0.249669872564903 -0.341696828632635 0.732067548422278 + 29 0.498850063469949 1.017087140611048 -0.420936771649891 + 29 -0.070876247861124 0.230827927078713 -0.027555799902059 + 29 0.374191571863041 -0.104231646048807 -0.967802440954765 + 29 0.420083190651551 -0.261250830952189 -0.347094761027530 + 29 0.101340462568962 -0.420680062047468 0.292400857850043 + 29 -0.154546814898080 -0.404042892503816 -0.054466805362831 + 29 0.180701308349588 -0.286588066408418 -0.786313587416640 + 29 -0.056332037618301 0.435923280160546 -0.169530720436605 + 29 0.392272384026165 -0.241075720499683 0.035661100730785 + 29 -0.248937756461202 -0.230467172143432 -0.173726870562925 + 29 0.049367228960738 -0.246122762628627 0.937695412568948 + 29 0.026462013266950 -0.315112909065252 0.896053286762350 + 29 0.128146070796264 0.483053478427083 0.756733902050053 + 29 0.161669370367520 -0.365568915367507 0.014448167899098 + 29 0.320237899641275 0.039277521774350 0.861806888781844 + 29 -0.191106572567740 0.452266300300510 0.154379061120921 + 29 0.071574809466301 -0.414787310897160 0.473343331516369 + 29 0.261675486017136 0.114432841215755 -0.101510828320460 + 29 0.019132967386225 -0.098177377285799 0.678581656289572 + 29 0.414744387879158 -0.136740352990602 0.306925192812656 + 29 0.104262609776747 0.232387716839035 -0.378768660335306 + 29 0.365247369315759 -0.498644651902441 0.037342372320868 + 29 -0.905330052492615 0.237948162341569 -0.200261540672785 + 29 -0.700941800839042 -0.332246803994443 -0.026831163524624 + 29 0.477783747809739 0.320822127435408 -0.308580655037467 + 29 -0.491279711625999 0.649418404572364 0.214071700232451 + 29 -0.313161505757390 -0.056598136715909 -0.199103857026423 + 29 1.027456329067572 0.601617473007896 -0.127937969064153 + 29 0.600099894449201 -0.025742590924794 -0.140421109421037 + 29 0.492298835634303 0.141676353163682 0.611011948844317 + 29 -0.787679601581100 -0.338617129458949 0.625014418555471 + 29 -0.063110878354337 0.548416049179340 -0.480481364658475 + 29 0.323726541685546 0.517544876355163 0.183091094125783 + 29 -0.002232283363386 -0.554833911734581 -1.028343496190964 + 29 -0.422621444212932 -0.020829808169606 0.210651444552645 + 29 -0.126317329832846 0.685528835383578 -0.471915943072165 + 29 0.110930976416266 -0.115974398628252 -0.614824759475151 + 29 -0.197865156137167 0.613727083864032 0.539278295939437 + 29 -0.406857507499048 0.013123600015297 -0.658803406701984 + 29 0.304029886688918 0.020650894389766 0.762402534114678 + 29 0.265939804206250 0.081181993565855 -0.532177962656012 + 29 -0.298305871004369 -0.533254518251352 -0.149252484305737 + 29 0.083736621054541 0.319568645647208 0.169742400652429 + 29 -0.200028021893725 -0.355139791869932 -0.020868727358957 + Velocity (bohr/fs) + 29 0.005861000576768 -0.001471895997762 -0.008638953847456 + 29 0.006272057845750 -0.021120561761272 0.001619472699675 + 29 0.003371287669108 0.004662067991960 0.004745925091679 + 29 -0.009907617541878 0.000570631158056 -0.003846111457682 + 29 -0.004883982408106 0.003153552544355 -0.001274085643729 + 29 0.004729750529096 -0.005732297760531 0.009741572234778 + 29 0.002939244251443 0.004026793449438 0.014320045171096 + 29 -0.014034539697867 -0.010184115672989 0.006623486383018 + 29 -0.007588024360112 0.008775825586578 0.001661703777430 + 29 0.007678681119904 -0.002348573064220 -0.005227367046620 + 29 -0.006834262968113 0.001039071584023 0.001958200015706 + 29 0.002128783598273 -0.000910764208645 0.007865887043780 + 29 -0.005001528312555 -0.002056632544540 -0.001850734783366 + 29 0.010434017641111 0.004654099056410 0.000699752426366 + 29 -0.005982051946855 -0.015475199269633 0.005203952737273 + 29 0.008484247171915 0.006249005821122 0.007714820643291 + 29 -0.001610916030081 -0.003862411740130 0.010641170917718 + 29 0.007436065484076 0.007279353544026 0.000940996274646 + 29 -0.000440976441623 0.001908272088894 0.002136351692366 + 29 0.011743439082084 -0.007376751356363 -0.000536881349706 + 29 0.002534686167771 0.004833321782607 0.006312568317453 + 29 -0.000935609413767 -0.004179108569482 0.018234074156714 + 29 0.014801036733115 -0.000339043694541 0.009706372101425 + 29 0.006920067334920 -0.005800504428583 0.007391707763477 + 29 -0.010099329152354 -0.006114961366497 -0.002853343811820 + 29 -0.006426965062773 0.004465828515822 0.007657280222889 + 29 -0.008295461816226 0.012028510387830 0.010927863404218 + 29 0.008220133912781 -0.000924383219353 -0.006177736534564 + 29 0.003465404041162 -0.008363667188317 0.000868668390067 + 29 -0.002458174344262 0.002143201624525 0.009330028415711 + 29 0.000431568070733 0.015935216167896 0.004501162445221 + 29 -0.000551039192701 0.007898886463871 -0.006337922400821 + 29 0.001285074161769 0.000187458598847 -0.001327845029345 + 29 -0.003013468892872 0.015191252116158 -0.000181151201710 + 29 -0.004769114650087 -0.005625642764834 0.010568334506305 + 29 -0.001604145634584 -0.006649237510779 -0.002866466646203 + 29 0.002892939436457 -0.014412653904763 0.009126173269514 + 29 0.013720353449409 0.016518377234017 -0.000091108071116 + 29 -0.006183466018989 -0.001202960715152 0.000972197539671 + 29 -0.012562719813207 0.006032300223088 0.016723233427344 + 29 -0.012785077601595 -0.007013704931768 0.000126070147940 + 29 0.003052977198277 -0.001810762326833 -0.000318707219662 + 29 0.004141375719821 -0.000906343675249 0.005631065233441 + 29 0.004628523443471 -0.000653358077984 -0.011196400116827 + 29 -0.010047074098661 0.003499068282440 0.014504020728396 + 29 0.007128746988127 -0.014662168194332 0.006071536712574 + 29 0.011302252908618 0.002781400800243 0.003466851073811 + 29 -0.004346099648753 0.003251481048320 0.007388279653653 + 29 0.006249715509738 -0.004235719857499 0.003232247135663 + 29 0.001137224082357 0.003594269127922 -0.016867079832746 + 29 0.004539571475652 0.000949273564744 0.010842608459605 + 29 0.013757595907621 0.002639358351276 -0.011453072374537 + 29 -0.004865335889264 -0.002768123173274 0.002153869859688 + 29 0.004078772022540 0.006372867782616 -0.001568344436213 + 29 0.010676194933323 0.011529614740483 0.002947225713816 + 29 -0.000569087160568 -0.010634282203285 -0.012500588279392 + 29 -0.002890524122889 0.017086158113772 0.000318940743107 + 29 -0.005361194695095 -0.002916109385219 0.006597636824906 + 29 0.007681814399961 0.002067772887741 0.005371497824470 + 29 0.012120528986795 -0.008807636157342 0.010262078623900 + 29 0.005946612122011 0.000323140456747 -0.010205234583865 + 29 -0.006926623520533 0.001219886822841 0.001692456767679 + 29 -0.000488622083074 -0.004063217974620 -0.003423318818923 + 29 0.008782871005300 -0.007177315068066 0.014439698136496 + 29 -0.010146172403586 -0.000029878137219 0.015999212107020 + 29 -0.007402524149470 0.002435035539780 -0.010852145759425 + 29 0.002181172619164 -0.011340828310042 0.002974907123469 + 29 0.006949063318987 -0.010815592287441 -0.004115586664218 + 29 -0.010490028131334 0.005350196635515 0.006099792220840 + 29 -0.015536254658858 0.006691202094165 0.005196923718830 + 29 0.009968937532224 -0.002048638555497 -0.007273587533197 + 29 -0.004671536904973 -0.020302794124028 -0.014177292480922 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459074E+06 + 29 0.1661960500E+03 -0.1678743224E+04 0.1899693161E+02 + 29 0.1662106876E+03 -0.1678831262E+04 0.1899763494E+02 + 29 0.1661855776E+03 -0.1678760535E+04 0.1899847310E+02 + 29 0.1661886658E+03 -0.1678449077E+04 0.1900241021E+02 + 29 0.1662359379E+03 -0.1678511724E+04 0.1900209310E+02 + 29 0.1662217243E+03 -0.1678299171E+04 0.1900281925E+02 + 29 0.1662280397E+03 -0.1678374668E+04 0.1900512127E+02 + 29 0.1661989770E+03 -0.1678974918E+04 0.1899249605E+02 + 29 0.1662787579E+03 -0.1678652928E+04 0.1899978466E+02 + 29 0.1662261589E+03 -0.1679058424E+04 0.1899575466E+02 + 29 0.1662038258E+03 -0.1678523970E+04 0.1900273953E+02 + 29 0.1662819767E+03 -0.1678507858E+04 0.1900070591E+02 + 29 0.1661805577E+03 -0.1678499643E+04 0.1899944154E+02 + 29 0.1662702448E+03 -0.1678257364E+04 0.1900408971E+02 + 29 0.1662548940E+03 -0.1678928143E+04 0.1899565178E+02 + 29 0.1662052257E+03 -0.1678511270E+04 0.1900166611E+02 + 29 0.1662593602E+03 -0.1678550068E+04 0.1900069975E+02 + 29 0.1661548652E+03 -0.1678546437E+04 0.1900232780E+02 + 29 0.1662306308E+03 -0.1678681964E+04 0.1899731362E+02 + 29 0.1661936936E+03 -0.1678880401E+04 0.1899447790E+02 + 29 0.1662204331E+03 -0.1678498004E+04 0.1899982614E+02 + 29 0.1662480676E+03 -0.1678985251E+04 0.1899468046E+02 + 29 0.1662539836E+03 -0.1678540058E+04 0.1900127872E+02 + 29 0.1662048463E+03 -0.1678640588E+04 0.1899808300E+02 + 29 0.1662055033E+03 -0.1679030184E+04 0.1899315012E+02 + 29 0.1662903568E+03 -0.1678193416E+04 0.1900542062E+02 + 29 0.1661974335E+03 -0.1678442723E+04 0.1899786169E+02 + 29 0.1663141945E+03 -0.1678550710E+04 0.1899998579E+02 + 29 0.1663243306E+03 -0.1678033710E+04 0.1900786168E+02 + 29 0.1661961939E+03 -0.1678532249E+04 0.1899697019E+02 + 29 0.1662595492E+03 -0.1678286880E+04 0.1900225072E+02 + 29 0.1662324650E+03 -0.1678201858E+04 0.1900252559E+02 + 29 0.1661804878E+03 -0.1678530216E+04 0.1900161201E+02 + 29 0.1663027776E+03 -0.1678100366E+04 0.1900807889E+02 + 29 0.1662085901E+03 -0.1678627332E+04 0.1899500031E+02 + 29 0.1661572863E+03 -0.1678835296E+04 0.1899494264E+02 + 29 0.1662727554E+03 -0.1678649349E+04 0.1899874787E+02 + 29 0.1662272958E+03 -0.1678657285E+04 0.1899970148E+02 + 29 0.1661938006E+03 -0.1678723357E+04 0.1899333311E+02 + 29 0.1662488096E+03 -0.1678438794E+04 0.1900118840E+02 + 29 0.1662157626E+03 -0.1678372470E+04 0.1900402834E+02 + 29 0.1661853804E+03 -0.1678678138E+04 0.1899694523E+02 + 29 0.1662299441E+03 -0.1678485558E+04 0.1899867688E+02 + 29 0.1662416861E+03 -0.1678334572E+04 0.1900229399E+02 + 29 0.1662078894E+03 -0.1678747019E+04 0.1899788824E+02 + 29 0.1662243955E+03 -0.1678495531E+04 0.1899926056E+02 + 29 0.1662581324E+03 -0.1678321117E+04 0.1900293582E+02 + 29 0.1661497821E+03 -0.1678994568E+04 0.1899337709E+02 + 29 0.1662176860E+03 -0.1678128079E+04 0.1900434828E+02 + 29 0.1662566116E+03 -0.1678329572E+04 0.1899922018E+02 + 29 0.1663601171E+03 -0.1678323171E+04 0.1900154305E+02 + 29 0.1663061511E+03 -0.1678045471E+04 0.1900416377E+02 + 29 0.1662942905E+03 -0.1678371267E+04 0.1899928176E+02 + 29 0.1663219999E+03 -0.1678123216E+04 0.1900187973E+02 + 29 0.1661968414E+03 -0.1678382441E+04 0.1900067850E+02 + 29 0.1662705959E+03 -0.1678105992E+04 0.1900342010E+02 + 29 0.1662092662E+03 -0.1678395988E+04 0.1900018531E+02 + 29 0.1662089960E+03 -0.1678419358E+04 0.1899927814E+02 + 29 0.1663080858E+03 -0.1678495809E+04 0.1899965480E+02 + 29 0.1662070062E+03 -0.1678199170E+04 0.1900296038E+02 + 29 0.1662402329E+03 -0.1678361723E+04 0.1899961613E+02 + 29 0.1662465402E+03 -0.1678637304E+04 0.1899538191E+02 + 29 0.1662406534E+03 -0.1678141713E+04 0.1900583459E+02 + 29 0.1661995160E+03 -0.1678757539E+04 0.1899571368E+02 + 29 0.1662585501E+03 -0.1678285327E+04 0.1900077761E+02 + 29 0.1661995359E+03 -0.1678668887E+04 0.1899589029E+02 + 29 0.1662694139E+03 -0.1677917790E+04 0.1900715399E+02 + 29 0.1662357914E+03 -0.1678302099E+04 0.1899954472E+02 + 29 0.1662549223E+03 -0.1678181373E+04 0.1900139620E+02 + 29 0.1662289953E+03 -0.1678082613E+04 0.1900510392E+02 + 29 0.1662502426E+03 -0.1678649808E+04 0.1899843165E+02 + 29 0.1661661423E+03 -0.1678455942E+04 0.1899796757E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8100000000E+02, Etot,Ep,Ek (eV) = -0.3576642195E+06 -0.3576771822E+06 0.1296265960E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8100000000E+02 0.13928E+04 0.50000E+03 0.49427E+03 0.10000E+03 0.40036E+05 + TOTAL MOMENTUM + 0.28004E+01 -0.25925E+01 0.11797E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1145490272E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.720036E+03 -0.107959E+01 -0.381355E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.107962E+01 0.721725E+03 -0.189332E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.381223E-01 -0.189323E+00 0.721324E+03 + Pressure Internal(Hartree/bohr^3) + -0.4587273620E-02 0.6878053534E-05 0.2429153049E-06 + 0.6878053534E-05 -0.4598031660E-02 0.1206186038E-05 + 0.2429153049E-06 0.1206186038E-05 -0.4595477980E-02 + Position (normalized), move_x, move_y, move_z + 29 0.000515210957578 0.997189488432065 0.993517765025780 1 1 1 + 29 0.155338851854359 0.164371055098550 0.981628839049539 1 1 1 + 29 0.158283013418195 0.984595365536342 0.244116784944174 1 1 1 + 29 0.005186839763030 0.168482567813912 0.260990027176055 1 1 1 + 29 0.969691286139157 0.000054554458477 0.474758672847020 1 1 1 + 29 0.165409046131118 0.148499493469061 0.509691758110645 1 1 1 + 29 0.179309206841872 0.990641635263806 0.743832918143539 1 1 1 + 29 0.997876792757279 0.155169033158607 0.732480741317573 1 1 1 + 29 0.989516030195730 0.315285196237159 0.022960843028867 1 1 1 + 29 0.149102144934872 0.477827331955891 0.023501308120400 1 1 1 + 29 0.166644653803513 0.337026856510756 0.296623698908925 1 1 1 + 29 0.009319126006544 0.514865379667850 0.274071412966558 1 1 1 + 29 0.998695632425347 0.332034842602680 0.504672336843992 1 1 1 + 29 0.166419116623703 0.502697736631480 0.537747659459735 1 1 1 + 29 0.191702992259048 0.324109452755692 0.738844282738212 1 1 1 + 29 0.992657549575454 0.489916748874698 0.772078461935354 1 1 1 + 29 0.990525655478851 0.681223509055597 0.001500585577541 1 1 1 + 29 0.164477242829294 0.829519533649342 0.994275102582601 1 1 1 + 29 0.177407470243645 0.669316763694078 0.286218886238604 1 1 1 + 29 0.002773683571997 0.818534491999781 0.269077389064077 1 1 1 + 29 0.998399932571490 0.659278417445084 0.532102213454182 1 1 1 + 29 0.185728643405652 0.826798416699297 0.519894658112722 1 1 1 + 29 0.157695097143986 0.648380216166914 0.782437709210783 1 1 1 + 29 0.003043331401484 0.852079834339835 0.726196868039951 1 1 1 + 29 0.331934414063036 0.013628100757769 0.020917956974507 1 1 1 + 29 0.505724132062649 0.159488650307331 0.967539707450499 1 1 1 + 29 0.504643606954840 0.006126164594001 0.243848247906760 1 1 1 + 29 0.325794886404378 0.163216471845501 0.275602741794295 1 1 1 + 29 0.349565952442884 0.008815941459868 0.493665016433006 1 1 1 + 29 0.513363705759832 0.179675117907574 0.499574716563930 1 1 1 + 29 0.518728600212905 0.001681052042809 0.715070311659829 1 1 1 + 29 0.345747328479348 0.157564979046718 0.739159618120873 1 1 1 + 29 0.326400584680724 0.311400230331133 0.024002576952190 1 1 1 + 29 0.499851717429746 0.499629749145910 0.020889774950487 1 1 1 + 29 0.505041021585884 0.324020653806761 0.224305228598575 1 1 1 + 29 0.330234769969768 0.501117543807300 0.258017624416941 1 1 1 + 29 0.352043309788594 0.331432112094408 0.504986938844466 1 1 1 + 29 0.498334566659154 0.497222485804742 0.509311723950880 1 1 1 + 29 0.501496836599965 0.338062287403768 0.782995129893505 1 1 1 + 29 0.328781006075907 0.495074458624191 0.817802864831532 1 1 1 + 29 0.334429686406216 0.676980184962465 0.038617995398102 1 1 1 + 29 0.511025778509596 0.826964942200528 0.021056825995813 1 1 1 + 29 0.498480455182420 0.666881670131617 0.285014513472754 1 1 1 + 29 0.336242616608146 0.845459434190318 0.259488290808934 1 1 1 + 29 0.335768894959403 0.652464133606012 0.551120927793753 1 1 1 + 29 0.503340240331058 0.830561002354662 0.503836860669194 1 1 1 + 29 0.498270692689395 0.658865606187859 0.785282770731978 1 1 1 + 29 0.351764548315458 0.836338138873227 0.777549443028216 1 1 1 + 29 0.663546097519643 0.001294988342235 0.976991733572018 1 1 1 + 29 0.839402729638195 0.155995110033948 0.990446629404156 1 1 1 + 29 0.816482428971831 0.011731191623344 0.236300273666009 1 1 1 + 29 0.655030660643125 0.164398795083096 0.227832105893884 1 1 1 + 29 0.677534016663541 0.009719372447726 0.486893117915321 1 1 1 + 29 0.824148273545545 0.181826005220434 0.502876007290534 1 1 1 + 29 0.824100175414309 0.995286744041625 0.739714918306745 1 1 1 + 29 0.682015174428297 0.180322785231351 0.745979738969771 1 1 1 + 29 0.682125898780191 0.340977599129791 0.994984112924360 1 1 1 + 29 0.850155388894605 0.498018112625607 0.034312002491726 1 1 1 + 29 0.816568168889266 0.320722873375351 0.260310731761612 1 1 1 + 29 0.664086412941328 0.505941951979908 0.241210323604497 1 1 1 + 29 0.665103255713090 0.351003080401109 0.510426459753889 1 1 1 + 29 0.834459580382027 0.493498996002312 0.471307749050373 1 1 1 + 29 0.833670661353127 0.340222833698102 0.756650771103936 1 1 1 + 29 0.672729964756978 0.512993552086510 0.746323385379172 1 1 1 + 29 0.672817948757513 0.663765870591671 0.996255108050232 1 1 1 + 29 0.826089029104889 0.847268972426292 0.013906755778752 1 1 1 + 29 0.827439875008069 0.670085602924557 0.238648661179709 1 1 1 + 29 0.668665257720038 0.834234556182031 0.270398091048345 1 1 1 + 29 0.671903641385916 0.661042068665578 0.494652146599380 1 1 1 + 29 0.827264491553401 0.820740694934469 0.500642252441050 1 1 1 + 29 0.838255148242658 0.674711568766613 0.763248359191342 1 1 1 + 29 0.661378803277943 0.820624881416736 0.747619599893568 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.000515210957576 -0.002810511567935 -0.006482234974221 1 1 1 + 29 0.155338851854359 0.164371055098551 -0.018371160950460 1 1 1 + 29 0.158283013418196 -0.015404634463659 0.244116784944174 1 1 1 + 29 0.005186839763031 0.168482567813912 0.260990027176056 1 1 1 + 29 -0.030308713860843 0.000054554458476 0.474758672847019 1 1 1 + 29 0.165409046131118 0.148499493469061 0.509691758110646 1 1 1 + 29 0.179309206841871 -0.009358364736194 0.743832918143540 1 1 1 + 29 -0.002123207242721 0.155169033158608 0.732480741317574 1 1 1 + 29 -0.010483969804269 0.315285196237160 0.022960843028868 1 1 1 + 29 0.149102144934872 0.477827331955892 0.023501308120401 1 1 1 + 29 0.166644653803513 0.337026856510756 0.296623698908925 1 1 1 + 29 0.009319126006545 0.514865379667850 0.274071412966559 1 1 1 + 29 -0.001304367574654 0.332034842602680 0.504672336843992 1 1 1 + 29 0.166419116623703 0.502697736631479 0.537747659459735 1 1 1 + 29 0.191702992259048 0.324109452755692 0.738844282738212 1 1 1 + 29 -0.007342450424545 0.489916748874697 0.772078461935355 1 1 1 + 29 -0.009474344521149 0.681223509055596 0.001500585577542 1 1 1 + 29 0.164477242829294 0.829519533649341 -0.005724897417400 1 1 1 + 29 0.177407470243645 0.669316763694078 0.286218886238604 1 1 1 + 29 0.002773683571997 0.818534491999781 0.269077389064077 1 1 1 + 29 -0.001600067428510 0.659278417445084 0.532102213454182 1 1 1 + 29 0.185728643405653 0.826798416699297 0.519894658112722 1 1 1 + 29 0.157695097143986 0.648380216166914 0.782437709210782 1 1 1 + 29 0.003043331401484 0.852079834339834 0.726196868039950 1 1 1 + 29 0.331934414063036 0.013628100757770 0.020917956974507 1 1 1 + 29 0.505724132062649 0.159488650307331 -0.032460292549501 1 1 1 + 29 0.504643606954839 0.006126164594000 0.243848247906760 1 1 1 + 29 0.325794886404378 0.163216471845501 0.275602741794295 1 1 1 + 29 0.349565952442884 0.008815941459868 0.493665016433006 1 1 1 + 29 0.513363705759833 0.179675117907574 0.499574716563930 1 1 1 + 29 0.518728600212905 0.001681052042809 0.715070311659830 1 1 1 + 29 0.345747328479347 0.157564979046718 0.739159618120873 1 1 1 + 29 0.326400584680725 0.311400230331133 0.024002576952190 1 1 1 + 29 0.499851717429747 0.499629749145910 0.020889774950487 1 1 1 + 29 0.505041021585884 0.324020653806761 0.224305228598575 1 1 1 + 29 0.330234769969768 0.501117543807300 0.258017624416940 1 1 1 + 29 0.352043309788593 0.331432112094408 0.504986938844467 1 1 1 + 29 0.498334566659154 0.497222485804741 0.509311723950881 1 1 1 + 29 0.501496836599965 0.338062287403768 0.782995129893505 1 1 1 + 29 0.328781006075907 0.495074458624191 0.817802864831533 1 1 1 + 29 0.334429686406215 0.676980184962466 0.038617995398102 1 1 1 + 29 0.511025778509596 0.826964942200528 0.021056825995813 1 1 1 + 29 0.498480455182420 0.666881670131616 0.285014513472754 1 1 1 + 29 0.336242616608147 0.845459434190319 0.259488290808934 1 1 1 + 29 0.335768894959403 0.652464133606011 0.551120927793753 1 1 1 + 29 0.503340240331059 0.830561002354662 0.503836860669194 1 1 1 + 29 0.498270692689396 0.658865606187858 0.785282770731977 1 1 1 + 29 0.351764548315458 0.836338138873226 0.777549443028216 1 1 1 + 29 0.663546097519643 0.001294988342234 -0.023008266427983 1 1 1 + 29 0.839402729638195 0.155995110033948 -0.009553370595844 1 1 1 + 29 0.816482428971831 0.011731191623344 0.236300273666009 1 1 1 + 29 0.655030660643125 0.164398795083095 0.227832105893884 1 1 1 + 29 0.677534016663540 0.009719372447726 0.486893117915322 1 1 1 + 29 0.824148273545545 0.181826005220434 0.502876007290534 1 1 1 + 29 0.824100175414311 -0.004713255958375 0.739714918306745 1 1 1 + 29 0.682015174428297 0.180322785231351 0.745979738969771 1 1 1 + 29 0.682125898780193 0.340977599129792 -0.005015887075641 1 1 1 + 29 0.850155388894606 0.498018112625607 0.034312002491725 1 1 1 + 29 0.816568168889267 0.320722873375351 0.260310731761611 1 1 1 + 29 0.664086412941328 0.505941951979908 0.241210323604498 1 1 1 + 29 0.665103255713091 0.351003080401109 0.510426459753888 1 1 1 + 29 0.834459580382026 0.493498996002310 0.471307749050372 1 1 1 + 29 0.833670661353127 0.340222833698102 0.756650771103937 1 1 1 + 29 0.672729964756978 0.512993552086511 0.746323385379173 1 1 1 + 29 0.672817948757512 0.663765870591671 -0.003744891949767 1 1 1 + 29 0.826089029104889 0.847268972426291 0.013906755778752 1 1 1 + 29 0.827439875008069 0.670085602924557 0.238648661179710 1 1 1 + 29 0.668665257720037 0.834234556182032 0.270398091048345 1 1 1 + 29 0.671903641385916 0.661042068665577 0.494652146599380 1 1 1 + 29 0.827264491553400 0.820740694934470 0.500642252441050 1 1 1 + 29 0.838255148242658 0.674711568766613 0.763248359191342 1 1 1 + 29 0.661378803277944 0.820624881416735 0.747619599893567 1 1 1 + Force (-force, eV/Angstrom) + 29 0.063497754110233 0.162274221472731 -0.260623480588955 + 29 -0.434436482046394 0.236253390697989 -0.510390160810039 + 29 0.004397391276691 -0.719623158895946 -0.671401391582528 + 29 0.232354070316791 0.458285150622365 0.124401249297473 + 29 -0.937375991894171 -0.004707486687304 -0.253010580344350 + 29 0.164626104636696 -0.298234795715930 0.259696661567988 + 29 0.050703957683725 -0.478138486365337 -0.512074897868164 + 29 0.154348003580643 -0.227938565906395 -0.308162763098103 + 29 -0.346552028718338 -0.809025282079062 0.568492211244264 + 29 -0.518489866714512 -0.328035113841543 0.171286679333346 + 29 -0.315339867273369 0.301487862644021 0.766538173072244 + 29 -0.041683741168098 0.368156109025638 0.214500764744827 + 29 0.012709978826428 -0.182404992135325 -0.420752973564398 + 29 -0.243915350510902 0.444493857540203 0.585463274803191 + 29 1.190558105803377 0.057153724507787 -0.353903209250387 + 29 -0.234736398456517 -0.163811461837269 0.286478542720552 + 29 -0.483524680632702 0.433710191613284 -0.150592537517840 + 29 -0.130714221707535 -0.152901940723011 -0.233776762543705 + 29 0.182805149576541 0.095545836456171 0.428579071567329 + 29 0.096702042890523 -0.336534019903227 0.047517890421692 + 29 -0.167411160605744 -0.428497108434018 0.421151956996117 + 29 0.271383206859953 -0.225523103453429 -0.041978813851938 + 29 -0.504117878296574 -0.850642917731523 -0.108627941727626 + 29 0.148948180371090 0.848826024505818 -0.594799938797648 + 29 0.048956703659496 0.467068750803446 0.747980024184065 + 29 0.054861831923619 -0.024339619519584 -0.937792791206032 + 29 -0.043451223097907 0.270126840616860 -0.164320109853582 + 29 -0.202403714617289 -0.339079087496208 0.693383330822127 + 29 0.518521639333548 0.998506391310540 -0.430484750383948 + 29 -0.112691184019042 0.238870695954999 0.035417886652938 + 29 0.370557081194086 -0.005540009361595 -0.959320321985335 + 29 0.410707009444140 -0.205613167274046 -0.397921852372402 + 29 0.119308326472297 -0.410114133321103 0.281160596147140 + 29 -0.188368656620552 -0.327072457791933 -0.106124839361670 + 29 0.160031887697411 -0.327924160160738 -0.747955023193918 + 29 -0.071187878769754 0.431787114586408 -0.204082987862853 + 29 0.408015882062819 -0.344243702073848 0.080207049364614 + 29 -0.183813160109912 -0.162634632278289 -0.191582209725857 + 29 0.025020277123202 -0.276754027363053 0.928990506555435 + 29 -0.038355229908772 -0.265052219701278 0.951563760020151 + 29 0.066923760296271 0.448631048697246 0.747672600443850 + 29 0.177207111685878 -0.388213038939074 -0.000544096774427 + 29 0.362384326023066 0.045446094457193 0.912544774061113 + 29 -0.166961588470468 0.459775820440386 0.085705618608363 + 29 0.001079788652670 -0.403145179320573 0.501574683557560 + 29 0.325332277128942 0.030833957814521 -0.097360174423546 + 29 0.091151839831737 -0.076423977881402 0.699181163023887 + 29 0.359961069690128 -0.125654054460336 0.320846640891906 + 29 0.141565135487300 0.221270787129678 -0.364610458889819 + 29 0.387438066441070 -0.479394551664479 -0.049119878622667 + 29 -0.888644967268734 0.243510826494700 -0.127151634867458 + 29 -0.650895026700259 -0.329333654813105 -0.070958645780277 + 29 0.460660686993811 0.312455872763330 -0.288007210807991 + 29 -0.464430420521873 0.700808764997009 0.213957425647732 + 29 -0.252027489690138 0.031586284423536 -0.173272123358332 + 29 1.041557981567290 0.539047880680007 -0.192927887178014 + 29 0.597904402390746 0.056849354509742 -0.132960232063931 + 29 0.457792095235493 0.121424448618514 0.638422776924361 + 29 -0.777038985841068 -0.332638761933597 0.668620580040617 + 29 0.020708191652740 0.511452060230226 -0.441357737839534 + 29 0.366547383347854 0.531359738452274 0.129111457110639 + 29 -0.049982786465278 -0.573566342844744 -1.062648619332753 + 29 -0.433243439224450 -0.045219183479035 0.190857080935261 + 29 -0.116646129956481 0.651793040914020 -0.432510670393406 + 29 0.041998016584274 -0.118490616728251 -0.576685088412627 + 29 -0.232379227159425 0.642721168646467 0.499252575909088 + 29 -0.409574785808190 -0.065272836826296 -0.678134145483905 + 29 0.343341594851082 -0.030680788567268 0.768760982909294 + 29 0.209527010177707 0.149657554796789 -0.520260521258358 + 29 -0.389256102267225 -0.518820857667083 -0.120019693479101 + 29 0.138034850920181 0.320888916387472 0.111220630109984 + 29 -0.230966706573244 -0.477291853605851 -0.123820545144872 + Velocity (bohr/fs) + 29 0.006047486158824 -0.001567759670141 -0.008864445752729 + 29 0.006620290221010 -0.021923491039286 0.001821142358510 + 29 0.003487860857984 0.005032768847856 0.005102648338854 + 29 -0.010318980331441 0.000457299054723 -0.004014795294554 + 29 -0.004781322212601 0.003268451206013 -0.001245582132045 + 29 0.004847079101508 -0.005842234497725 0.010006129085843 + 29 0.003025588653793 0.004305556082386 0.014966156521132 + 29 -0.014570751220214 -0.010472722866840 0.006945815415811 + 29 -0.007754441031775 0.009317015718723 0.001552653745726 + 29 0.008099000897435 -0.002330645623878 -0.005464577772449 + 29 -0.006979709041330 0.000990035547142 0.001799749600134 + 29 0.002212556357891 -0.001049931584537 0.008074151736653 + 29 -0.005179709912022 -0.002075672034630 -0.001795479667607 + 29 0.010865865924166 0.004689267300980 0.000548700822850 + 29 -0.006532955203149 -0.016029089582105 0.005486017842847 + 29 0.008846259016269 0.006513480674441 0.007896458797504 + 29 -0.001527839101540 -0.004122444408740 0.011053758407528 + 29 0.007731912687709 0.007575796540524 0.001037682800070 + 29 -0.000512237095608 0.001946516548693 0.002081888997970 + 29 0.012123695876459 -0.007535360421601 -0.000574862448892 + 29 0.002666663891242 0.005125366728004 0.006406705962929 + 29 -0.001050127414984 -0.004257208781052 0.018876400428711 + 29 0.015462194124542 -0.000106632089942 0.010068018807172 + 29 0.007118330301253 -0.006249499505748 0.007821501335572 + 29 -0.010466406700395 -0.006461705714204 -0.003169725499302 + 29 -0.006665995265375 0.004629307694602 0.008194376026902 + 29 -0.008574250709273 0.012365549973080 0.011356487101267 + 29 0.008566028687037 -0.000856533208325 -0.006596100104112 + 29 0.003434976261100 -0.008942577637660 0.001022478560260 + 29 -0.002515103090616 0.002147655670298 0.009646612734856 + 29 0.000337601343988 0.016493901791482 0.004935627942109 + 29 -0.000691022347898 0.008235999264960 -0.006445055783935 + 29 0.001296642906741 0.000315060703871 -0.001456750744361 + 29 -0.003066058124773 0.015815260327752 -0.000163888892574 + 29 -0.004981240666153 -0.005727561104330 0.011152095845779 + 29 -0.001640168373211 -0.007002279960730 -0.002909570686999 + 29 0.002874690418019 -0.014818070814075 0.009420056575529 + 29 0.014250737323632 0.017138261945399 -0.000040909768652 + 29 -0.006404895804403 -0.001167636086626 0.000732943878340 + 29 -0.012988804345109 0.006322378332802 0.017023159059106 + 29 -0.013248931714008 -0.007388493455894 -0.000089139225452 + 29 0.003107501188949 -0.001762445648735 -0.000331589396916 + 29 0.004182810079549 -0.000949570674379 0.005563940144856 + 29 0.004838390949926 -0.000808680855225 -0.011612720230069 + 29 -0.010399825109419 0.003737569701730 0.014855704149776 + 29 0.007285866191359 -0.015182679504812 0.006307317726208 + 29 0.011671056630108 0.002901596077800 0.003383889173051 + 29 -0.004607139374758 0.003400494349409 0.007548289425545 + 29 0.006426679922665 -0.004446157800600 0.003450784217250 + 29 0.001066130241191 0.003859373191627 -0.017439764996602 + 29 0.004955917862649 0.000911352818434 0.011259622092540 + 29 0.014423348652546 0.002825769820374 -0.011828835310946 + 29 -0.005167948634587 -0.002954790179456 0.002314265316674 + 29 0.004357117737516 0.006392887079224 -0.001684206180108 + 29 0.011122234433973 0.011925901863363 0.003101924710625 + 29 -0.000890349854699 -0.011162860107255 -0.012879475829641 + 29 -0.003163756684103 0.017663483661936 0.000369690287913 + 29 -0.005682393069431 -0.003053804767774 0.006640016837561 + 29 0.008171718971906 0.002236130885701 0.005365672918050 + 29 0.012539476960704 -0.009262219311338 0.010746053073566 + 29 0.006048406858453 0.000181102933090 -0.010598323303163 + 29 -0.007154889185936 0.001426070627991 0.002055182196539 + 29 -0.000380385736429 -0.004191952724499 -0.003598481657313 + 29 0.009117419107779 -0.007616860406068 0.015063399628550 + 29 -0.010514010733104 0.000003314336275 0.016717909705192 + 29 -0.007591839548446 0.002334636037522 -0.011373240861813 + 29 0.002374574590218 -0.011719428062191 0.003271284585773 + 29 0.007091255988643 -0.011182450762096 -0.004479148468672 + 29 -0.010916636727248 0.005498715065557 0.006461076493746 + 29 -0.015965017619801 0.007072573681306 0.005413192024761 + 29 0.010276068953265 -0.002211851263442 -0.007562281802429 + 29 -0.004767739834402 -0.020872742799007 -0.014638985018147 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459075E+06 + 29 0.1661998387E+03 -0.1678725249E+04 0.1899693046E+02 + 29 0.1662080207E+03 -0.1678824733E+04 0.1899744970E+02 + 29 0.1661840564E+03 -0.1678784530E+04 0.1899851354E+02 + 29 0.1661850765E+03 -0.1678453997E+04 0.1900244583E+02 + 29 0.1662366062E+03 -0.1678543092E+04 0.1900247326E+02 + 29 0.1662140918E+03 -0.1678328499E+04 0.1900261548E+02 + 29 0.1662341472E+03 -0.1678370271E+04 0.1900542455E+02 + 29 0.1661999493E+03 -0.1678943130E+04 0.1899264566E+02 + 29 0.1662729676E+03 -0.1678668580E+04 0.1899970105E+02 + 29 0.1662284402E+03 -0.1678990578E+04 0.1899591092E+02 + 29 0.1662005945E+03 -0.1678522138E+04 0.1900255078E+02 + 29 0.1662770913E+03 -0.1678523447E+04 0.1900051706E+02 + 29 0.1661806922E+03 -0.1678516869E+04 0.1899946807E+02 + 29 0.1662659443E+03 -0.1678279015E+04 0.1900405207E+02 + 29 0.1662506145E+03 -0.1678950422E+04 0.1899558600E+02 + 29 0.1661981094E+03 -0.1678500568E+04 0.1900136807E+02 + 29 0.1662550599E+03 -0.1678595706E+04 0.1900081761E+02 + 29 0.1661575728E+03 -0.1678521831E+04 0.1900228387E+02 + 29 0.1662317162E+03 -0.1678670524E+04 0.1899738140E+02 + 29 0.1661913278E+03 -0.1678897501E+04 0.1899440115E+02 + 29 0.1662201978E+03 -0.1678491175E+04 0.1899988410E+02 + 29 0.1662460572E+03 -0.1679034607E+04 0.1899482669E+02 + 29 0.1662559755E+03 -0.1678515287E+04 0.1900153948E+02 + 29 0.1662026357E+03 -0.1678644453E+04 0.1899796090E+02 + 29 0.1662081391E+03 -0.1678983706E+04 0.1899335619E+02 + 29 0.1662845537E+03 -0.1678180306E+04 0.1900509899E+02 + 29 0.1661925963E+03 -0.1678473732E+04 0.1899776872E+02 + 29 0.1663093627E+03 -0.1678546469E+04 0.1899995555E+02 + 29 0.1663185122E+03 -0.1678044428E+04 0.1900768889E+02 + 29 0.1662032737E+03 -0.1678486477E+04 0.1899717642E+02 + 29 0.1662535377E+03 -0.1678280391E+04 0.1900206305E+02 + 29 0.1662409545E+03 -0.1678176546E+04 0.1900269785E+02 + 29 0.1661823225E+03 -0.1678519297E+04 0.1900168919E+02 + 29 0.1662942389E+03 -0.1678087242E+04 0.1900769573E+02 + 29 0.1662024688E+03 -0.1678675817E+04 0.1899515848E+02 + 29 0.1661546978E+03 -0.1678855087E+04 0.1899492995E+02 + 29 0.1662685079E+03 -0.1678664111E+04 0.1899884467E+02 + 29 0.1662182392E+03 -0.1678700655E+04 0.1899952368E+02 + 29 0.1661916206E+03 -0.1678773262E+04 0.1899335457E+02 + 29 0.1662569081E+03 -0.1678450291E+04 0.1900154671E+02 + 29 0.1662146875E+03 -0.1678315150E+04 0.1900382385E+02 + 29 0.1661835067E+03 -0.1678695221E+04 0.1899685793E+02 + 29 0.1662343335E+03 -0.1678496746E+04 0.1899884384E+02 + 29 0.1662373515E+03 -0.1678399852E+04 0.1900250663E+02 + 29 0.1662089064E+03 -0.1678739831E+04 0.1899794127E+02 + 29 0.1662234651E+03 -0.1678539369E+04 0.1899931898E+02 + 29 0.1662615955E+03 -0.1678302183E+04 0.1900293916E+02 + 29 0.1661487410E+03 -0.1678990322E+04 0.1899342026E+02 + 29 0.1662121124E+03 -0.1678149300E+04 0.1900439356E+02 + 29 0.1662558672E+03 -0.1678336672E+04 0.1899930689E+02 + 29 0.1663536056E+03 -0.1678305122E+04 0.1900138116E+02 + 29 0.1662978128E+03 -0.1678050762E+04 0.1900394343E+02 + 29 0.1662885810E+03 -0.1678380621E+04 0.1899906283E+02 + 29 0.1663322011E+03 -0.1678094423E+04 0.1900193621E+02 + 29 0.1662016692E+03 -0.1678400479E+04 0.1900095804E+02 + 29 0.1662662525E+03 -0.1678069330E+04 0.1900302520E+02 + 29 0.1662027864E+03 -0.1678392002E+04 0.1900000329E+02 + 29 0.1662152524E+03 -0.1678407494E+04 0.1899943509E+02 + 29 0.1663162245E+03 -0.1678481333E+04 0.1899985762E+02 + 29 0.1662093985E+03 -0.1678148681E+04 0.1900287371E+02 + 29 0.1662416107E+03 -0.1678376111E+04 0.1899966477E+02 + 29 0.1662516649E+03 -0.1678657884E+04 0.1899551287E+02 + 29 0.1662371023E+03 -0.1678144765E+04 0.1900574550E+02 + 29 0.1661927779E+03 -0.1678753417E+04 0.1899553304E+02 + 29 0.1662549572E+03 -0.1678261945E+04 0.1900049617E+02 + 29 0.1661951983E+03 -0.1678702799E+04 0.1899585972E+02 + 29 0.1662680635E+03 -0.1677906594E+04 0.1900701662E+02 + 29 0.1662373259E+03 -0.1678323262E+04 0.1899967516E+02 + 29 0.1662606112E+03 -0.1678130390E+04 0.1900154651E+02 + 29 0.1662262814E+03 -0.1678103361E+04 0.1900501243E+02 + 29 0.1662469016E+03 -0.1678668866E+04 0.1899844599E+02 + 29 0.1661717770E+03 -0.1678492768E+04 0.1899832604E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8200000000E+02, Etot,Ep,Ek (eV) = -0.3576639210E+06 -0.3576772346E+06 0.1331358507E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8200000000E+02 0.14305E+04 0.50000E+03 0.50569E+03 0.10000E+03 0.41466E+05 + TOTAL MOMENTUM + 0.28324E+01 -0.26217E+01 0.11932E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1150513014E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.720166E+03 -0.977618E+00 -0.426252E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.977611E+00 0.721900E+03 -0.209280E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.426314E-01 -0.209277E+00 0.721457E+03 + Pressure Internal(Hartree/bohr^3) + -0.4588100614E-02 0.6228281088E-05 0.2715804052E-06 + 0.6228281088E-05 -0.4599145700E-02 0.1333291015E-05 + 0.2715804052E-06 0.1333291015E-05 -0.4596323162E-02 + Position (normalized), move_x, move_y, move_z + 29 0.000811028658375 0.997111551164205 0.992869103947315 1 1 1 + 29 0.155666210397029 0.163295390116404 0.981768013496012 1 1 1 + 29 0.158453850157523 0.984846945622774 0.244498784612021 1 1 1 + 29 0.004679697578771 0.168501767960135 0.260693700837075 1 1 1 + 29 0.969463603568463 0.000214706123465 0.474669794874153 1 1 1 + 29 0.165645350166197 0.148215371256693 0.510424324112234 1 1 1 + 29 0.179457073644618 0.990855902258072 0.744938055591580 1 1 1 + 29 0.997161904890152 0.154657575843913 0.732994376325215 1 1 1 + 29 0.989138568187066 0.315747282851042 0.023068978838128 1 1 1 + 29 0.149502531689060 0.477715447877598 0.023097954820100 1 1 1 + 29 0.166304927170362 0.337073250706899 0.296747916295150 1 1 1 + 29 0.009427808636431 0.514811371644707 0.274662483720931 1 1 1 + 29 0.998441793827014 0.331934431788985 0.504544808633169 1 1 1 + 29 0.166953131080605 0.502924353838417 0.537781843117925 1 1 1 + 29 0.191374628300799 0.323323801285035 0.739251125761985 1 1 1 + 29 0.993092560987381 0.490236983737749 0.772655720654039 1 1 1 + 29 0.990454186823218 0.681018523024755 0.002314436083044 1 1 1 + 29 0.164856936398189 0.829891734266044 0.994353805936893 1 1 1 + 29 0.177381098695822 0.669411454269805 0.286367378855078 1 1 1 + 29 0.003366937812506 0.818167692564876 0.269034647904962 1 1 1 + 29 0.998531740161762 0.659532499395519 0.532568587825939 1 1 1 + 29 0.185675302051954 0.826591435488868 0.521282207418658 1 1 1 + 29 0.158456100316951 0.648380936763071 0.783178683961398 1 1 1 + 29 0.003391011746648 0.851767744718992 0.726777856352917 1 1 1 + 29 0.331421331188062 0.013308283102203 0.020677193071446 1 1 1 + 29 0.505397186989484 0.159715606417940 0.968151691331016 1 1 1 + 29 0.504223865024102 0.006730055152616 0.244684487956679 1 1 1 + 29 0.326215943614747 0.163176880513353 0.275110767224567 1 1 1 + 29 0.349730605634276 0.008370874141917 0.493744664458021 1 1 1 + 29 0.513241280405658 0.179778660550585 0.500283214883436 1 1 1 + 29 0.518742549521976 0.002489113601765 0.715443056066035 1 1 1 + 29 0.345710605776192 0.157969890812025 0.738690182156278 1 1 1 + 29 0.326463272419156 0.311418530835778 0.023892582213250 1 1 1 + 29 0.499702830081307 0.500406811526269 0.020878844198560 1 1 1 + 29 0.504795876327835 0.323742356824311 0.225132566993863 1 1 1 + 29 0.330154916925269 0.500771490411878 0.257805957403912 1 1 1 + 29 0.352181287262059 0.330708592472231 0.505678319471071 1 1 1 + 29 0.499033983212325 0.498063211843900 0.509310725952634 1 1 1 + 29 0.501182891114301 0.338007019857915 0.783039251501155 1 1 1 + 29 0.328144963138614 0.495386039023870 0.819043816426013 1 1 1 + 29 0.333780164335728 0.676615093573937 0.038603607844580 1 1 1 + 29 0.511176774118558 0.826881314309287 0.021032465256533 1 1 1 + 29 0.498682835254932 0.666834833852100 0.285413807339730 1 1 1 + 29 0.336480812200438 0.845416604592567 0.258634045834027 1 1 1 + 29 0.335259408433259 0.652650051345015 0.552207323489380 1 1 1 + 29 0.503694895525779 0.829816999752166 0.504301366774042 1 1 1 + 29 0.498841811286696 0.659008287083450 0.785524102734405 1 1 1 + 29 0.351536332841647 0.836505604416588 0.778100756691174 1 1 1 + 29 0.663859946068631 0.001075628412645 0.977249132169502 1 1 1 + 29 0.839452251019118 0.156187527668563 0.989165604417903 1 1 1 + 29 0.816731425339765 0.011774136368453 0.237129006100833 1 1 1 + 29 0.655741797320576 0.164539528681314 0.226963622154472 1 1 1 + 29 0.677277623896375 0.009572436191348 0.487066197834984 1 1 1 + 29 0.824364970709448 0.182134290210218 0.502750002704364 1 1 1 + 29 0.824646805844962 0.995870763552502 0.739944675738758 1 1 1 + 29 0.681964278354851 0.179772158842026 0.745035328700603 1 1 1 + 29 0.681966730669013 0.341842521568202 0.995012672882472 1 1 1 + 29 0.849873813958787 0.497867660680200 0.034793243948884 1 1 1 + 29 0.816973924821419 0.320834744137910 0.260698013069371 1 1 1 + 29 0.664700567015270 0.505484629282150 0.242004610622463 1 1 1 + 29 0.665397000763629 0.351008239268015 0.509646301511188 1 1 1 + 29 0.834109417462345 0.493572866207900 0.471469910521870 1 1 1 + 29 0.833655054132766 0.340017789339013 0.756384340460670 1 1 1 + 29 0.673177434849568 0.512615853461332 0.747434834608949 1 1 1 + 29 0.672302582427974 0.663766860987857 0.997489648203608 1 1 1 + 29 0.825718734954722 0.847378852920100 0.013065773764481 1 1 1 + 29 0.827559065655251 0.669511933803898 0.238896155888803 1 1 1 + 29 0.669010253267369 0.833686951408685 0.270060887964072 1 1 1 + 29 0.671367380019321 0.661310400419356 0.495132384412895 1 1 1 + 29 0.826485098492461 0.821090800166505 0.501041292330667 1 1 1 + 29 0.838757599902089 0.674600969552634 0.762691488292872 1 1 1 + 29 0.661146849606792 0.819605678094203 0.746545169838415 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.000811028658373 -0.002888448835795 -0.007130896052685 1 1 1 + 29 0.155666210397028 0.163295390116405 -0.018231986503987 1 1 1 + 29 0.158453850157523 -0.015153054377227 0.244498784612020 1 1 1 + 29 0.004679697578772 0.168501767960135 0.260693700837076 1 1 1 + 29 -0.030536396431537 0.000214706123464 0.474669794874152 1 1 1 + 29 0.165645350166197 0.148215371256693 0.510424324112235 1 1 1 + 29 0.179457073644617 -0.009144097741929 0.744938055591581 1 1 1 + 29 -0.002838095109847 0.154657575843914 0.732994376325216 1 1 1 + 29 -0.010861431812933 0.315747282851043 0.023068978838129 1 1 1 + 29 0.149502531689060 0.477715447877598 0.023097954820100 1 1 1 + 29 0.166304927170362 0.337073250706898 0.296747916295150 1 1 1 + 29 0.009427808636432 0.514811371644707 0.274662483720932 1 1 1 + 29 -0.001558206172987 0.331934431788985 0.504544808633169 1 1 1 + 29 0.166953131080605 0.502924353838416 0.537781843117925 1 1 1 + 29 0.191374628300799 0.323323801285035 0.739251125761985 1 1 1 + 29 -0.006907439012618 0.490236983737748 0.772655720654041 1 1 1 + 29 -0.009545813176782 0.681018523024754 0.002314436083045 1 1 1 + 29 0.164856936398189 0.829891734266043 -0.005646194063107 1 1 1 + 29 0.177381098695822 0.669411454269805 0.286367378855078 1 1 1 + 29 0.003366937812506 0.818167692564876 0.269034647904962 1 1 1 + 29 -0.001468259838238 0.659532499395518 0.532568587825939 1 1 1 + 29 0.185675302051954 0.826591435488867 0.521282207418658 1 1 1 + 29 0.158456100316951 0.648380936763071 0.783178683961397 1 1 1 + 29 0.003391011746648 0.851767744718991 0.726777856352916 1 1 1 + 29 0.331421331188062 0.013308283102204 0.020677193071446 1 1 1 + 29 0.505397186989485 0.159715606417941 -0.031848308668984 1 1 1 + 29 0.504223865024101 0.006730055152616 0.244684487956680 1 1 1 + 29 0.326215943614747 0.163176880513353 0.275110767224566 1 1 1 + 29 0.349730605634276 0.008370874141917 0.493744664458021 1 1 1 + 29 0.513241280405659 0.179778660550586 0.500283214883436 1 1 1 + 29 0.518742549521976 0.002489113601765 0.715443056066036 1 1 1 + 29 0.345710605776192 0.157969890812025 0.738690182156279 1 1 1 + 29 0.326463272419156 0.311418530835779 0.023892582213250 1 1 1 + 29 0.499702830081308 0.500406811526268 0.020878844198560 1 1 1 + 29 0.504795876327835 0.323742356824311 0.225132566993863 1 1 1 + 29 0.330154916925270 0.500771490411878 0.257805957403911 1 1 1 + 29 0.352181287262058 0.330708592472230 0.505678319471071 1 1 1 + 29 0.499033983212325 0.498063211843899 0.509310725952635 1 1 1 + 29 0.501182891114300 0.338007019857915 0.783039251501155 1 1 1 + 29 0.328144963138614 0.495386039023870 0.819043816426013 1 1 1 + 29 0.333780164335727 0.676615093573938 0.038603607844580 1 1 1 + 29 0.511176774118558 0.826881314309287 0.021032465256533 1 1 1 + 29 0.498682835254932 0.666834833852099 0.285413807339730 1 1 1 + 29 0.336480812200439 0.845416604592568 0.258634045834027 1 1 1 + 29 0.335259408433259 0.652650051345015 0.552207323489380 1 1 1 + 29 0.503694895525780 0.829816999752166 0.504301366774042 1 1 1 + 29 0.498841811286696 0.659008287083450 0.785524102734405 1 1 1 + 29 0.351536332841647 0.836505604416588 0.778100756691174 1 1 1 + 29 0.663859946068631 0.001075628412644 -0.022750867830499 1 1 1 + 29 0.839452251019118 0.156187527668563 -0.010834395582097 1 1 1 + 29 0.816731425339765 0.011774136368454 0.237129006100833 1 1 1 + 29 0.655741797320577 0.164539528681313 0.226963622154471 1 1 1 + 29 0.677277623896375 0.009572436191347 0.487066197834985 1 1 1 + 29 0.824364970709448 0.182134290210218 0.502750002704364 1 1 1 + 29 0.824646805844964 -0.004129236447498 0.739944675738758 1 1 1 + 29 0.681964278354851 0.179772158842027 0.745035328700603 1 1 1 + 29 0.681966730669015 0.341842521568203 -0.004987327117529 1 1 1 + 29 0.849873813958787 0.497867660680200 0.034793243948883 1 1 1 + 29 0.816973924821420 0.320834744137911 0.260698013069371 1 1 1 + 29 0.664700567015269 0.505484629282150 0.242004610622463 1 1 1 + 29 0.665397000763630 0.351008239268015 0.509646301511187 1 1 1 + 29 0.834109417462344 0.493572866207899 0.471469910521869 1 1 1 + 29 0.833655054132766 0.340017789339013 0.756384340460671 1 1 1 + 29 0.673177434849568 0.512615853461333 0.747434834608949 1 1 1 + 29 0.672302582427973 0.663766860987858 -0.002510351796390 1 1 1 + 29 0.825718734954722 0.847378852920098 0.013065773764480 1 1 1 + 29 0.827559065655251 0.669511933803898 0.238896155888804 1 1 1 + 29 0.669010253267367 0.833686951408686 0.270060887964072 1 1 1 + 29 0.671367380019321 0.661310400419355 0.495132384412895 1 1 1 + 29 0.826485098492460 0.821090800166506 0.501041292330667 1 1 1 + 29 0.838757599902089 0.674600969552634 0.762691488292872 1 1 1 + 29 0.661146849606792 0.819605678094203 0.746545169838414 1 1 1 + Force (-force, eV/Angstrom) + 29 0.103456848988247 0.179243327973904 -0.315533163950957 + 29 -0.387479045589425 0.131045331237968 -0.536790617063722 + 29 0.026026680690657 -0.705811903719551 -0.675997828622143 + 29 0.188849521810327 0.466064095470773 0.115085904577670 + 29 -0.972648075844860 0.040739415484220 -0.269628760601919 + 29 0.200540582810641 -0.312812697483074 0.323598228096749 + 29 0.061561696645812 -0.453999890368325 -0.440515670333699 + 29 0.064522868453990 -0.282080874305168 -0.262184943251916 + 29 -0.410083020666838 -0.757701315468137 0.569136726278792 + 29 -0.459202273129651 -0.313120008637055 0.102188091989143 + 29 -0.349720815049774 0.329353522691497 0.757696263694588 + 29 -0.045253314594946 0.367411729595391 0.233656970223845 + 29 -0.014258840188611 -0.196192084418674 -0.451153253301848 + 29 -0.210332090384144 0.482975004484039 0.558637045989670 + 29 1.194032815933121 -0.010640891220250 -0.344666021481412 + 29 -0.208022518976004 -0.137037622360495 0.305080466667067 + 29 -0.508957144436914 0.422696688749178 -0.102499471445922 + 29 -0.097694603067395 -0.123988257100302 -0.257555826232846 + 29 0.159793545938626 0.100936271655356 0.413312046786633 + 29 0.149101068728646 -0.371329673965145 0.008141807963427 + 29 -0.183654633086557 -0.402658813957776 0.441057672401406 + 29 0.253913192568615 -0.241626811609963 0.018867734136362 + 29 -0.422798100308155 -0.877688292570679 -0.109689969695344 + 29 0.191043566319392 0.819982565709178 -0.562300986896194 + 29 -0.021328003100235 0.449811748603519 0.738870846431382 + 29 0.025628705869625 0.002706901289900 -0.917719023526752 + 29 -0.109815592140122 0.309877877220601 -0.101614354169657 + 29 -0.154537264094523 -0.335449973080939 0.649394740391399 + 29 0.543167692387038 0.980303110597555 -0.441105150459692 + 29 -0.161632683884005 0.244733281304294 0.101506181625704 + 29 0.366600758395572 0.091793901023551 -0.955799406855273 + 29 0.396984763411633 -0.146034451293337 -0.450017865857683 + 29 0.137626551884081 -0.399884017525279 0.267914908433405 + 29 -0.214346321933154 -0.248335200723625 -0.158478121055547 + 29 0.130833925129913 -0.369914968380719 -0.704224806002013 + 29 -0.083525288725659 0.421768737903385 -0.237715287500494 + 29 0.419140921740288 -0.453198954791433 0.125733126436498 + 29 -0.108777836490210 -0.079882941272257 -0.216426071370373 + 29 -0.001127245106222 -0.306636469748745 0.920040543982961 + 29 -0.111733736726512 -0.212936497705548 1.011853019857399 + 29 0.011869543554192 0.416155489043512 0.734621950008446 + 29 0.193701777521888 -0.408587763842676 -0.016165689842461 + 29 0.406796050702312 0.052772255793440 0.963451690733887 + 29 -0.151916868701814 0.466652110563700 0.022779921187401 + 29 -0.072769533551965 -0.383828139601594 0.524573732073421 + 29 0.384735373788157 -0.051294293063046 -0.095299547812708 + 29 0.167315663786144 -0.056841919511902 0.728304429977065 + 29 0.308471636418337 -0.112329872136944 0.337631712647521 + 29 0.179654264683847 0.204944100035632 -0.350489946034315 + 29 0.405067959239813 -0.462836872534724 -0.143835001847101 + 29 -0.873766942566453 0.250364365338507 -0.058776734594650 + 29 -0.600199374023921 -0.328990523104700 -0.113384256488101 + 29 0.440841780420761 0.296506637899950 -0.270881530037815 + 29 -0.441596694149756 0.746683821207390 0.217145256713836 + 29 -0.197183212660079 0.113314848350363 -0.143300631109146 + 29 1.064398439877635 0.474560856545439 -0.261389160786939 + 29 0.601649452273212 0.138883375453080 -0.122223818948179 + 29 0.419210392763616 0.100841736744622 0.673772629897151 + 29 -0.764016654014955 -0.327653025326843 0.713545784807612 + 29 0.111564252177046 0.471427357914546 -0.401816281287112 + 29 0.411708152395467 0.544948883996402 0.069491827887080 + 29 -0.098060280898801 -0.591449916934089 -1.093103835233415 + 29 -0.437615066405840 -0.068860078075284 0.173241085453720 + 29 -0.102331610866086 0.607628816742388 -0.380686726468157 + 29 -0.031611644825259 -0.125825767344891 -0.537184420618988 + 29 -0.265716997449963 0.672633566199221 0.462633058777124 + 29 -0.414017440123344 -0.141066383787055 -0.698755046308100 + 29 0.378254564683995 -0.084211744290348 0.771591865512316 + 29 0.136977816549070 0.216190458928958 -0.505982364915003 + 29 -0.485124305492816 -0.503399566590809 -0.093120639345239 + 29 0.198231913655480 0.325293437412635 0.046557567384173 + 29 -0.254150452677132 -0.593665291799171 -0.225454662054082 + Velocity (bohr/fs) + 29 0.006093068675665 -0.001635099250563 -0.008883438347680 + 29 0.006815156106118 -0.022229066689465 0.001993221340854 + 29 0.003523654220461 0.005296426962921 0.005355851729253 + 29 -0.010498639651344 0.000329193113172 -0.004095604923831 + 29 -0.004560809752378 0.003300907616306 -0.001184520668574 + 29 0.004850231824220 -0.005821374131589 0.010037244908648 + 29 0.003044247300954 0.004489658239073 0.015276029310428 + 29 -0.014770200110810 -0.010519787185306 0.007108132897525 + 29 -0.007734604141944 0.009650419130148 0.001406393117792 + 29 0.008333379863559 -0.002264984403037 -0.005566994259606 + 29 -0.006964159824327 0.000910417477721 0.001600552394911 + 29 0.002250591127284 -0.001168162875907 0.008102508416469 + 29 -0.005239161284676 -0.002044957814795 -0.001690357762865 + 29 0.011056593751555 0.004609467262145 0.000389940009238 + 29 -0.006952293479229 -0.016220470269362 0.005650018255013 + 29 0.009012061498535 0.006631931296476 0.007902076914559 + 29 -0.001402235876293 -0.004293509652166 0.011217626188490 + 29 0.007853948317251 0.007703028954928 0.001120532249216 + 29 -0.000567572117282 0.001940591727531 0.001984397665663 + 29 0.012227904667063 -0.007520036751699 -0.000589516517506 + 29 0.002748041541155 0.005304343064275 0.006356108602966 + 29 -0.001138020878326 -0.004238850505099 0.019097208024406 + 29 0.015774077118776 0.000141520473688 0.010215512435013 + 29 0.007151282349138 -0.006562291825874 0.008078570169559 + 29 -0.010590975547804 -0.006668447068964 -0.003420781392783 + 29 -0.006754407437194 0.004685762817057 0.008556514476120 + 29 -0.008650918809708 0.012424323158953 0.011525695624570 + 29 0.008716219989245 -0.000769073374962 -0.006865842599109 + 29 0.003321358992425 -0.009331126667829 0.001160020203547 + 29 -0.002504497097086 0.002102619311075 0.009737993494504 + 29 0.000235126242767 0.016671480605924 0.005268823550568 + 29 -0.000815525454851 0.008381624555752 -0.006396959254684 + 29 0.001274508228655 0.000435565186295 -0.001552759958697 + 29 -0.003043274058035 0.016080491792240 -0.000127597454085 + 29 -0.005080598035506 -0.005692856426288 0.011490113046774 + 29 -0.001636740993076 -0.007206112092076 -0.002879344413729 + 29 0.002788458877635 -0.014873725078929 0.009498868866898 + 29 0.014457136453110 0.017370702824219 0.000017490464694 + 29 -0.006482133419554 -0.001096910825908 0.000474591192305 + 29 -0.013116790555794 0.006464186779169 0.016935979391580 + 29 -0.013412940265615 -0.007598395586226 -0.000304046597533 + 29 0.003089783886499 -0.001667780130904 -0.000332998544677 + 29 0.004120014663017 -0.000974682506070 0.005357353983987 + 29 0.004940144510570 -0.000951671943210 -0.011762162467650 + 29 -0.010509296210676 0.003894182272153 0.014878792010341 + 29 0.007267350117210 -0.015354645232041 0.006407782515591 + 29 0.011768223268413 0.002954253989234 0.003216902561537 + 29 -0.004756665924742 0.003474009785477 0.007540240524282 + 29 0.006454372207478 -0.004558880069822 0.003593722215230 + 29 0.000964062245267 0.004039791251876 -0.017612845100219 + 29 0.005267313004583 0.000850591118026 0.011416170558609 + 29 0.014770038957003 0.002953314850750 -0.011938515144916 + 29 -0.005357565861310 -0.003076699239702 0.002421569813104 + 29 0.004538046333995 0.006257679984928 -0.001765813574320 + 29 0.011315189102821 0.012042391046552 0.003183339948091 + 29 -0.001204476110111 -0.011437719861263 -0.012962305382540 + 29 -0.003373289700223 0.017838740387106 0.000410769977149 + 29 -0.005874402048741 -0.003121058117744 0.006527178939273 + 29 0.008488223483027 0.002357166658448 0.005228057330544 + 29 0.012664857268517 -0.009510748059415 0.010991518800170 + 29 0.006005795318065 0.000027888735370 -0.010749081884577 + 29 -0.007215958716201 0.001610600525046 0.002389913428881 + 29 -0.000259111868722 -0.004223787235993 -0.003692475117571 + 29 0.009254056189750 -0.007886335490950 0.015354279692036 + 29 -0.010636640124128 0.000038604952587 0.017071235199139 + 29 -0.007607433934545 0.002171740469338 -0.011643061257996 + 29 0.002520767991821 -0.011824673576818 0.003507644149960 + 29 0.007068834382629 -0.011294704671862 -0.004753009882596 + 29 -0.011092403288247 0.005509276904629 0.006683590507584 + 29 -0.016022784375657 0.007301552284402 0.005506310841116 + 29 0.010345938432622 -0.002330571462003 -0.007672171834206 + 29 -0.004752670834337 -0.020958686832704 -0.014757242175718 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459077E+06 + 29 0.1662038546E+03 -0.1678700034E+04 0.1899687534E+02 + 29 0.1662075577E+03 -0.1678866352E+04 0.1899755452E+02 + 29 0.1661823227E+03 -0.1678793670E+04 0.1899845936E+02 + 29 0.1661815607E+03 -0.1678457308E+04 0.1900250522E+02 + 29 0.1662369312E+03 -0.1678544149E+04 0.1900266088E+02 + 29 0.1662068877E+03 -0.1678357000E+04 0.1900245551E+02 + 29 0.1662399193E+03 -0.1678311999E+04 0.1900540674E+02 + 29 0.1662027386E+03 -0.1678938889E+04 0.1899298890E+02 + 29 0.1662676989E+03 -0.1678696570E+04 0.1899972094E+02 + 29 0.1662329533E+03 -0.1678998848E+04 0.1899657653E+02 + 29 0.1661973024E+03 -0.1678522468E+04 0.1900241331E+02 + 29 0.1662729185E+03 -0.1678582608E+04 0.1900055984E+02 + 29 0.1661809021E+03 -0.1678525210E+04 0.1899947377E+02 + 29 0.1662617690E+03 -0.1678304904E+04 0.1900407426E+02 + 29 0.1662460712E+03 -0.1678959296E+04 0.1899545494E+02 + 29 0.1661909659E+03 -0.1678482245E+04 0.1900110023E+02 + 29 0.1662492899E+03 -0.1678565007E+04 0.1900048308E+02 + 29 0.1661606728E+03 -0.1678490381E+04 0.1900223277E+02 + 29 0.1662329578E+03 -0.1678667867E+04 0.1899748277E+02 + 29 0.1661900500E+03 -0.1678932862E+04 0.1899446989E+02 + 29 0.1662210656E+03 -0.1678516428E+04 0.1900013324E+02 + 29 0.1662436925E+03 -0.1679040097E+04 0.1899477265E+02 + 29 0.1662578448E+03 -0.1678446400E+04 0.1900149492E+02 + 29 0.1662015585E+03 -0.1678673002E+04 0.1899801263E+02 + 29 0.1662120273E+03 -0.1678960534E+04 0.1899373438E+02 + 29 0.1662793586E+03 -0.1678205087E+04 0.1900505397E+02 + 29 0.1661878357E+03 -0.1678469541E+04 0.1899747809E+02 + 29 0.1663048285E+03 -0.1678551853E+04 0.1900004014E+02 + 29 0.1663121317E+03 -0.1678042901E+04 0.1900746723E+02 + 29 0.1662123039E+03 -0.1678489621E+04 0.1899771831E+02 + 29 0.1662488331E+03 -0.1678302826E+04 0.1900204397E+02 + 29 0.1662497543E+03 -0.1678132084E+04 0.1900283328E+02 + 29 0.1661840155E+03 -0.1678502655E+04 0.1900176206E+02 + 29 0.1662867522E+03 -0.1678105726E+04 0.1900753982E+02 + 29 0.1661956692E+03 -0.1678693917E+04 0.1899511794E+02 + 29 0.1661519888E+03 -0.1678879476E+04 0.1899497121E+02 + 29 0.1662647553E+03 -0.1678646637E+04 0.1899880975E+02 + 29 0.1662098689E+03 -0.1678732300E+04 0.1899927555E+02 + 29 0.1661889343E+03 -0.1678802543E+04 0.1899324081E+02 + 29 0.1662653855E+03 -0.1678426105E+04 0.1900169572E+02 + 29 0.1662159970E+03 -0.1678339428E+04 0.1900409312E+02 + 29 0.1661823465E+03 -0.1678718826E+04 0.1899685723E+02 + 29 0.1662379787E+03 -0.1678452245E+04 0.1899871617E+02 + 29 0.1662312294E+03 -0.1678368607E+04 0.1900217439E+02 + 29 0.1662109377E+03 -0.1678754659E+04 0.1899817030E+02 + 29 0.1662235930E+03 -0.1678574281E+04 0.1899939481E+02 + 29 0.1662648789E+03 -0.1678246013E+04 0.1900274814E+02 + 29 0.1661482491E+03 -0.1679008345E+04 0.1899360661E+02 + 29 0.1662069148E+03 -0.1678164935E+04 0.1900443803E+02 + 29 0.1662551908E+03 -0.1678303282E+04 0.1899920045E+02 + 29 0.1663475158E+03 -0.1678289376E+04 0.1900122993E+02 + 29 0.1662910671E+03 -0.1678120787E+04 0.1900408454E+02 + 29 0.1662834644E+03 -0.1678413935E+04 0.1899901308E+02 + 29 0.1663430389E+03 -0.1678082618E+04 0.1900211479E+02 + 29 0.1662051250E+03 -0.1678302113E+04 0.1900056466E+02 + 29 0.1662641396E+03 -0.1678092444E+04 0.1900300276E+02 + 29 0.1661960227E+03 -0.1678351077E+04 0.1899969215E+02 + 29 0.1662214855E+03 -0.1678376641E+04 0.1899953940E+02 + 29 0.1663235975E+03 -0.1678422230E+04 0.1899981105E+02 + 29 0.1662147662E+03 -0.1678185942E+04 0.1900331522E+02 + 29 0.1662430433E+03 -0.1678387436E+04 0.1899968592E+02 + 29 0.1662561698E+03 -0.1678654761E+04 0.1899549862E+02 + 29 0.1662331714E+03 -0.1678138255E+04 0.1900561375E+02 + 29 0.1661879483E+03 -0.1678821088E+04 0.1899581781E+02 + 29 0.1662511837E+03 -0.1678213843E+04 0.1900008893E+02 + 29 0.1661915430E+03 -0.1678740561E+04 0.1899586296E+02 + 29 0.1662680752E+03 -0.1677932107E+04 0.1900707387E+02 + 29 0.1662376208E+03 -0.1678278354E+04 0.1899948007E+02 + 29 0.1662676973E+03 -0.1678075844E+04 0.1900172757E+02 + 29 0.1662232251E+03 -0.1678073448E+04 0.1900465981E+02 + 29 0.1662438726E+03 -0.1678662341E+04 0.1899833654E+02 + 29 0.1661780596E+03 -0.1678436730E+04 0.1899820740E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8300000000E+02, Etot,Ep,Ek (eV) = -0.3576642260E+06 -0.3576772557E+06 0.1302966456E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8300000000E+02 0.14000E+04 0.50000E+03 0.51646E+03 0.10000E+03 0.42866E+05 + TOTAL MOMENTUM + 0.27996E+01 -0.25913E+01 0.11794E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3371243164E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.719837E+03 -0.772008E+00 -0.367404E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.771993E+00 0.721626E+03 -0.163178E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.367225E-01 -0.163184E+00 0.721173E+03 + Pressure Internal(Hartree/bohr^3) + -0.4586007633E-02 0.4918333785E-05 0.2340123736E-06 + 0.4918333785E-05 -0.4597405523E-02 0.1039609952E-05 + 0.2340123736E-06 0.1039609952E-05 -0.4594513762E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001105392962748 0.997031110740016 0.992227074143422 1 1 1 + 29 0.155998976121844 0.162217920799531 0.981918437796158 1 1 1 + 29 0.158624318829977 0.985108383861196 0.244894946363622 1 1 1 + 29 0.004169928821958 0.168514453857212 0.260394969302512 1 1 1 + 29 0.969249520587489 0.000374284364633 0.474586571688993 1 1 1 + 29 0.165878845454896 0.147935628126209 0.511150087642585 1 1 1 + 29 0.179604076319297 0.991076508993795 0.746052400170422 1 1 1 + 29 0.996446133301071 0.154150073841804 0.733513494848622 1 1 1 + 29 0.988766847078868 0.316219947512113 0.023165180437773 1 1 1 + 29 0.149909326192710 0.477607942825747 0.022692469419461 1 1 1 + 29 0.165970096855573 0.337115040649348 0.296856246071633 1 1 1 + 29 0.009537120986582 0.514752229998092 0.275248641121701 1 1 1 + 29 0.998188160923384 0.331836765514127 0.504426741696363 1 1 1 + 29 0.167490071674104 0.503144215208425 0.537804314551479 1 1 1 + 29 0.191029584699653 0.322538318376950 0.739665184146146 1 1 1 + 29 0.993530468757732 0.490559125765400 0.773226569033769 1 1 1 + 29 0.990389833215022 0.680807634515096 0.003130414848205 1 1 1 + 29 0.165237985767395 0.830265658355380 0.994437906747030 1 1 1 + 29 0.177352494521544 0.669504731757124 0.286507202977439 1 1 1 + 29 0.003958093215082 0.817806092139987 0.268991737139185 1 1 1 + 29 0.998666111200582 0.659792202533096 0.533025704010433 1 1 1 + 29 0.185618413326254 0.826387836509925 0.522669326130992 1 1 1 + 29 0.159222993341981 0.648393924011250 0.783921939555211 1 1 1 + 29 0.003736013263616 0.851444202812527 0.727370618163748 1 1 1 + 29 0.330908559355297 0.012982186905157 0.020420945436699 1 1 1 + 29 0.505069891984748 0.159942518964050 0.968782898970141 1 1 1 + 29 0.503805668490422 0.007329599569897 0.245522837144985 1 1 1 + 29 0.326639150020067 0.163141978467744 0.274605191060498 1 1 1 + 29 0.349887663294079 0.007912117239190 0.493833557873997 1 1 1 + 29 0.513121117140307 0.179878780158432 0.500989567314720 1 1 1 + 29 0.518751374825307 0.003295871828520 0.715835828597226 1 1 1 + 29 0.345668335696920 0.158376833343823 0.738230192299283 1 1 1 + 29 0.326524035090039 0.311442419702156 0.023776973639290 1 1 1 + 29 0.499556942221808 0.501187325039970 0.020871236084773 1 1 1 + 29 0.504548908712115 0.323469236844364 0.225974647979484 1 1 1 + 29 0.330076233256552 0.500419551069918 0.257599279240612 1 1 1 + 29 0.352313403289806 0.329991425084513 0.506367046744064 1 1 1 + 29 0.499734902390638 0.498905033100648 0.509314265172244 1 1 1 + 29 0.500868969312893 0.337956039293795 0.783064084109292 1 1 1 + 29 0.327510497869995 0.495700587577958 0.820263524018774 1 1 1 + 29 0.333130492781039 0.676244195171137 0.038573819916054 1 1 1 + 29 0.511325058715802 0.826803398998861 0.021008444032812 1 1 1 + 29 0.498879524788326 0.666787261204612 0.285792893157518 1 1 1 + 29 0.336721124983527 0.845367254094277 0.257779344873853 1 1 1 + 29 0.334750951811098 0.652841328813257 0.553282694492258 1 1 1 + 29 0.504044164657659 0.829073732836773 0.504767859022007 1 1 1 + 29 0.499410577035945 0.659151758804210 0.785750160344322 1 1 1 + 29 0.351303811897928 0.836674635664960 0.778644978260699 1 1 1 + 29 0.664171275822119 0.000853409701954 0.977513871995834 1 1 1 + 29 0.839496109873887 0.156386409103171 0.987887627169490 1 1 1 + 29 0.816992627283450 0.011813580908339 0.237958949808595 1 1 1 + 29 0.656461304489780 0.164684856733357 0.226097537358216 1 1 1 + 29 0.677015076351004 0.009421359636244 0.487244952188993 1 1 1 + 29 0.824587834204963 0.182432131676216 0.502619449031095 1 1 1 + 29 0.825196178323361 0.996453184610937 0.740177431546061 1 1 1 + 29 0.681898507414730 0.179214913844761 0.744096422092140 1 1 1 + 29 0.681799157857797 0.342705481110413 0.995043794439951 1 1 1 + 29 0.849586387203528 0.497715803159519 0.035260348167659 1 1 1 + 29 0.817390348487463 0.320951191390304 0.261070325700904 1 1 1 + 29 0.665313146342148 0.505020729413881 0.242807301322291 1 1 1 + 29 0.665684984315234 0.351005781737765 0.508864706135622 1 1 1 + 29 0.833760633888717 0.493655000718161 0.471654983910520 1 1 1 + 29 0.833645563463970 0.339813712555203 0.756114284691687 1 1 1 + 29 0.673626323837885 0.512229672087572 0.748554236546036 1 1 1 + 29 0.671787670923652 0.663769609914094 0.998735418799263 1 1 1 + 29 0.825352163848205 0.847479329836184 0.012215114274610 1 1 1 + 29 0.827684039646147 0.668940250732825 0.239158293165177 1 1 1 + 29 0.669349953572363 0.833140537419750 0.269707517615050 1 1 1 + 29 0.670829217780458 0.661575703893357 0.495623217595984 1 1 1 + 29 0.825712505269543 0.821447932124372 0.501442274337967 1 1 1 + 29 0.839257268358901 0.674485826794570 0.762133655419364 1 1 1 + 29 0.660918453829705 0.818594797647934 0.745475493391166 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001105392962746 -0.002968889259984 -0.007772925856578 1 1 1 + 29 0.155998976121843 0.162217920799532 -0.018081562203841 1 1 1 + 29 0.158624318829977 -0.014891616138805 0.244894946363621 1 1 1 + 29 0.004169928821958 0.168514453857212 0.260394969302512 1 1 1 + 29 -0.030750479412511 0.000374284364632 0.474586571688993 1 1 1 + 29 0.165878845454896 0.147935628126209 0.511150087642586 1 1 1 + 29 0.179604076319297 -0.008923491006205 0.746052400170423 1 1 1 + 29 -0.003553866698929 0.154150073841805 0.733513494848623 1 1 1 + 29 -0.011233152921132 0.316219947512114 0.023165180437774 1 1 1 + 29 0.149909326192710 0.477607942825748 0.022692469419461 1 1 1 + 29 0.165970096855572 0.337115040649348 0.296856246071633 1 1 1 + 29 0.009537120986583 0.514752229998092 0.275248641121701 1 1 1 + 29 -0.001811839076616 0.331836765514127 0.504426741696363 1 1 1 + 29 0.167490071674104 0.503144215208424 0.537804314551479 1 1 1 + 29 0.191029584699654 0.322538318376949 0.739665184146146 1 1 1 + 29 -0.006469531242268 0.490559125765399 0.773226569033771 1 1 1 + 29 -0.009610166784978 0.680807634515095 0.003130414848205 1 1 1 + 29 0.165237985767395 0.830265658355379 -0.005562093252971 1 1 1 + 29 0.177352494521544 0.669504731757124 0.286507202977439 1 1 1 + 29 0.003958093215082 0.817806092139987 0.268991737139184 1 1 1 + 29 -0.001333888799418 0.659792202533095 0.533025704010434 1 1 1 + 29 0.185618413326255 0.826387836509924 0.522669326130992 1 1 1 + 29 0.159222993341981 0.648393924011250 0.783921939555210 1 1 1 + 29 0.003736013263615 0.851444202812526 0.727370618163747 1 1 1 + 29 0.330908559355297 0.012982186905158 0.020420945436699 1 1 1 + 29 0.505069891984749 0.159942518964051 -0.031217101029860 1 1 1 + 29 0.503805668490421 0.007329599569896 0.245522837144985 1 1 1 + 29 0.326639150020067 0.163141978467744 0.274605191060497 1 1 1 + 29 0.349887663294079 0.007912117239191 0.493833557873997 1 1 1 + 29 0.513121117140308 0.179878780158432 0.500989567314720 1 1 1 + 29 0.518751374825307 0.003295871828520 0.715835828597227 1 1 1 + 29 0.345668335696920 0.158376833343823 0.738230192299283 1 1 1 + 29 0.326524035090040 0.311442419702157 0.023776973639290 1 1 1 + 29 0.499556942221808 0.501187325039969 0.020871236084774 1 1 1 + 29 0.504548908712114 0.323469236844364 0.225974647979485 1 1 1 + 29 0.330076233256552 0.500419551069918 0.257599279240611 1 1 1 + 29 0.352313403289805 0.329991425084512 0.506367046744064 1 1 1 + 29 0.499734902390638 0.498905033100648 0.509314265172244 1 1 1 + 29 0.500868969312893 0.337956039293795 0.783064084109292 1 1 1 + 29 0.327510497869995 0.495700587577958 0.820263524018774 1 1 1 + 29 0.333130492781038 0.676244195171137 0.038573819916055 1 1 1 + 29 0.511325058715802 0.826803398998861 0.021008444032813 1 1 1 + 29 0.498879524788325 0.666787261204612 0.285792893157519 1 1 1 + 29 0.336721124983528 0.845367254094278 0.257779344873853 1 1 1 + 29 0.334750951811098 0.652841328813257 0.553282694492258 1 1 1 + 29 0.504044164657660 0.829073732836773 0.504767859022007 1 1 1 + 29 0.499410577035945 0.659151758804210 0.785750160344322 1 1 1 + 29 0.351303811897928 0.836674635664960 0.778644978260699 1 1 1 + 29 0.664171275822119 0.000853409701953 -0.022486128004167 1 1 1 + 29 0.839496109873887 0.156386409103171 -0.012112372830510 1 1 1 + 29 0.816992627283450 0.011813580908339 0.237958949808595 1 1 1 + 29 0.656461304489780 0.164684856733356 0.226097537358216 1 1 1 + 29 0.677015076351003 0.009421359636243 0.487244952188994 1 1 1 + 29 0.824587834204963 0.182432131676216 0.502619449031095 1 1 1 + 29 0.825196178323363 -0.003546815389063 0.740177431546061 1 1 1 + 29 0.681898507414730 0.179214913844762 0.744096422092140 1 1 1 + 29 0.681799157857799 0.342705481110414 -0.004956205560049 1 1 1 + 29 0.849586387203529 0.497715803159518 0.035260348167658 1 1 1 + 29 0.817390348487464 0.320951191390305 0.261070325700903 1 1 1 + 29 0.665313146342148 0.505020729413881 0.242807301322292 1 1 1 + 29 0.665684984315234 0.351005781737765 0.508864706135621 1 1 1 + 29 0.833760633888716 0.493655000718160 0.471654983910519 1 1 1 + 29 0.833645563463971 0.339813712555203 0.756114284691688 1 1 1 + 29 0.673626323837885 0.512229672087573 0.748554236546036 1 1 1 + 29 0.671787670923651 0.663769609914095 -0.001264581200735 1 1 1 + 29 0.825352163848205 0.847479329836182 0.012215114274609 1 1 1 + 29 0.827684039646148 0.668940250732825 0.239158293165178 1 1 1 + 29 0.669349953572361 0.833140537419750 0.269707517615050 1 1 1 + 29 0.670829217780457 0.661575703893357 0.495623217595984 1 1 1 + 29 0.825712505269542 0.821447932124373 0.501442274337967 1 1 1 + 29 0.839257268358901 0.674485826794570 0.762133655419365 1 1 1 + 29 0.660918453829705 0.818594797647934 0.745475493391165 1 1 1 + Force (-force, eV/Angstrom) + 29 0.139296335608975 0.188913629267662 -0.367944097477889 + 29 -0.334555469020088 0.018605273730753 -0.560128575041129 + 29 0.046854903915304 -0.690592897287588 -0.679273303590069 + 29 0.144843921691029 0.471770717649764 0.109508872322950 + 29 -1.008339979778618 0.086505074608408 -0.286344183939627 + 29 0.231371583411396 -0.315498737000094 0.373126254920800 + 29 0.068093668322712 -0.431107037510672 -0.368364643454367 + 29 -0.033043784873875 -0.339460956757635 -0.215314286871387 + 29 -0.470758801883775 -0.709722554565306 0.573659198994220 + 29 -0.403427312757870 -0.296692464534775 0.038755587557488 + 29 -0.382159379653524 0.357381701023134 0.745587980695585 + 29 -0.043911267729301 0.362771526307064 0.255733586342141 + 29 -0.044560924508213 -0.212536401644221 -0.480054877183823 + 29 -0.172746838995170 0.528093307540684 0.533247662289797 + 29 1.196924819682462 -0.077687185663537 -0.335525827474144 + 29 -0.176418865470413 -0.108105989990177 0.329416017812123 + 29 -0.529775556454790 0.409767272319054 -0.060167024221679 + 29 -0.060836940920311 -0.093563973609133 -0.283887515385594 + 29 0.137328130957560 0.104977172254522 0.395696417790653 + 29 0.202784711466625 -0.409566708713071 -0.029087689804953 + 29 -0.203729604559305 -0.381719504484831 0.460727140737929 + 29 0.234866909210081 -0.251912206086494 0.080893467536721 + 29 -0.332202662168596 -0.894316567822512 -0.097074381555570 + 29 0.235795277513203 0.791319286791907 -0.535233285868587 + 29 -0.091814108591022 0.432477393032326 0.725179498214489 + 29 -0.002784044809528 0.032291421377843 -0.898889814285563 + 29 -0.165683658747688 0.350729392036836 -0.043551775588415 + 29 -0.105696687819634 -0.330887134843215 0.608767006032374 + 29 0.561295880798076 0.966219966281083 -0.453514885157783 + 29 -0.197928365212384 0.251613721974066 0.161629780686768 + 29 0.362529515135491 0.192587556679630 -0.949808728761695 + 29 0.385403619459453 -0.091671756675686 -0.498481539110398 + 29 0.153390794597625 -0.390163078249073 0.256078017750290 + 29 -0.240038521315411 -0.167399109094660 -0.198494724760048 + 29 0.105713010255350 -0.407227564646108 -0.664597491762789 + 29 -0.095395982283631 0.417614496643308 -0.272258438114632 + 29 0.439656421908894 -0.558146829444944 0.170409461057848 + 29 -0.030216244050267 0.002821019724057 -0.236669522350832 + 29 -0.025524021977894 -0.337126400551300 0.904878905248036 + 29 -0.173330134572204 -0.154566123601237 1.061862658415052 + 29 -0.051616499222756 0.380717658005298 0.713243803616980 + 29 0.210006969007728 -0.430477170166555 -0.027505398869464 + 29 0.449462860863012 0.062239401240156 1.015669584297227 + 29 -0.130526981221276 0.469066366504522 -0.047721970894230 + 29 -0.148477467861855 -0.368501740288914 0.552607660372109 + 29 0.443238440379009 -0.125347564354472 -0.103398679877412 + 29 0.246786187730989 -0.033031591496338 0.754641013682777 + 29 0.253231729749138 -0.099285188791335 0.353615892591917 + 29 0.218822904989975 0.189013635615680 -0.336773135950347 + 29 0.421950704327413 -0.453826496225664 -0.240433858416621 + 29 -0.851710790329188 0.262505851407469 0.023686797051856 + 29 -0.549830949378809 -0.327580926755181 -0.148786297944195 + 29 0.420985018578938 0.287807887599838 -0.251766675842679 + 29 -0.411896452067390 0.793490828166061 0.218842383383668 + 29 -0.140816396313124 0.200852641045069 -0.109292317177726 + 29 1.081148990379822 0.396976249982810 -0.333467813688683 + 29 0.603582103313742 0.221505623168976 -0.114359093133539 + 29 0.386906334329947 0.075868624549748 0.701440455385126 + 29 -0.746135622013179 -0.322519860208218 0.757289403307686 + 29 0.199583337319842 0.433876394634060 -0.357599920866338 + 29 0.452611339500738 0.559620549437888 0.017293696377050 + 29 -0.143566894678103 -0.609116830297043 -1.125589772118977 + 29 -0.444207186765253 -0.095827126721833 0.156698165891003 + 29 -0.082885944292735 0.566202766767661 -0.336973686621015 + 29 -0.094694192691955 -0.121564153883028 -0.496973509146857 + 29 -0.304131414360413 0.698208806433282 0.422633034687166 + 29 -0.418756050581730 -0.217179396794652 -0.713964258386121 + 29 0.406473443080459 -0.129622075858987 0.770424257514597 + 29 0.068400599742854 0.287120019387167 -0.485503600492781 + 29 -0.582025001171834 -0.488170122522355 -0.067203254679613 + 29 0.247939511208113 0.328085815416349 -0.009664332356162 + 29 -0.292611542888537 -0.707769441160967 -0.341742338841776 + Velocity (bohr/fs) + 29 0.005988741015976 -0.001668909872107 -0.008684324491082 + 29 0.006840188570207 -0.021996127805768 0.002126888197983 + 29 0.003472949940006 0.005435026936629 0.005487904489389 + 29 -0.010426141373717 0.000191651693378 -0.004080790866455 + 29 -0.004226062874906 0.003244996912759 -0.001091664843073 + 29 0.004733139153680 -0.005665157246777 0.009823042659318 + 29 0.002990928723399 0.004564553984222 0.015216663053613 + 29 -0.014605729270506 -0.010310789265373 0.007094932631886 + 29 -0.007520479478345 0.009749342754567 0.001227292967267 + 29 0.008361099791142 -0.002152088964356 -0.005523416249344 + 29 -0.006780096873049 0.000802044869656 0.001367810019002 + 29 0.002237564597841 -0.001258955490801 0.007940013001782 + 29 -0.005170838583627 -0.001963262576663 -0.001538190789311 + 29 0.010984757355034 0.004412516142726 0.000229729530086 + 29 -0.007213817566009 -0.016022319652068 0.005682410541384 + 29 0.008963807515098 0.006591034527995 0.007721175940296 + 29 -0.001238027183597 -0.004363140048266 0.011112507374969 + 29 0.007786717884652 0.007645943832128 0.001184947278264 + 29 -0.000603461835113 0.001889020534995 0.001846298014381 + 29 0.012037831613957 -0.007322623122354 -0.000579785060965 + 29 0.002771863493531 0.005355551123245 0.006154765624128 + 29 -0.001194723801040 -0.004119960978316 0.018864518613460 + 29 0.015701327984699 0.000392665856392 0.010128147381276 + 29 0.007008590889017 -0.006717064743822 0.008142712482672 + 29 -0.010453682997350 -0.006718017003493 -0.003590486655762 + 29 -0.006680400210972 0.004627168585293 0.008717760460248 + 29 -0.008512660071173 0.012187966218121 0.011414556398155 + 29 0.008653632898626 -0.000665227298621 -0.006966770098781 + 29 0.003125820771365 -0.009502042982479 0.001274361738505 + 29 -0.002424558435941 0.002007766286717 0.009589062893612 + 29 0.000128431148705 0.016440205071308 0.005480373635118 + 29 -0.000917798705283 0.008319651583511 -0.006188485457393 + 29 0.001218417096327 0.000543277388218 -0.001609741413142 + 29 -0.002943646191557 0.015955843459851 -0.000075218109045 + 29 -0.005056221215158 -0.005516879966714 0.011553926980413 + 29 -0.001592495895190 -0.007243411269882 -0.002773662420705 + 29 0.002634059268615 -0.014559318202262 0.009347965522647 + 29 0.014311583122996 0.017182986066746 0.000081921349471 + 29 -0.006404180571179 -0.000992534569948 0.000208850006785 + 29 -0.012926080933197 0.006442662564060 0.016446441974326 + 29 -0.013253835657718 -0.007625143534759 -0.000507096581400 + 29 0.002996852574950 -0.001529015022174 -0.000322959886367 + 29 0.003950745044883 -0.000979938416684 0.005013761461815 + 29 0.004923921262250 -0.001074259251002 -0.011624053460762 + 29 -0.010357517599178 0.003956950129379 0.014554936175603 + 29 0.007066111781156 -0.015153801716296 0.006362824743753 + 29 0.011574533966270 0.002933279155640 0.002968571421035 + 29 -0.004782375992979 0.003464454889676 0.007355383557699 + 29 0.006323698526100 -0.004562924916516 0.003650645802295 + 29 0.000835065511373 0.004124334480370 -0.017356552741924 + 29 0.005453186008201 0.000767703528146 0.011290582614768 + 29 0.014765123585920 0.003013186315776 -0.011764549771183 + 29 -0.005419212579430 -0.003124852318350 0.002468420854456 + 29 0.004607879063932 0.005966401052412 -0.001807804491720 + 29 0.011233964295731 0.011859820398225 0.003182955332161 + 29 -0.001496745271449 -0.011431198832132 -0.012729173114806 + 29 -0.003506619519514 0.017583270236973 0.000439817967981 + 29 -0.005922189852083 -0.003110561835812 0.006256347750983 + 29 0.008606536753441 0.002422944945098 0.004958447382154 + 29 0.012475596794884 -0.009531086865719 0.010974108735534 + 29 0.005813803856511 -0.000129989510336 -0.010638499003847 + 29 -0.007098946570186 0.001763428915356 0.002679055785910 + 29 -0.000130361936697 -0.004151978467625 -0.003697299256222 + 29 0.009174616044197 -0.007963560124532 0.015281006413518 + 29 -0.010496947486989 0.000073451805346 0.017023467298691 + 29 -0.007439125079032 0.001951356007860 -0.011636149607329 + 29 0.002610721507614 -0.011638306004849 0.003669033742562 + 29 0.006876035648767 -0.011134998957189 -0.004918596632309 + 29 -0.010994809501262 0.005374460726266 0.006748563385770 + 29 -0.015687273048721 0.007359468039795 0.005466191462215 + 29 0.010163944604875 -0.002397111345937 -0.007589669935328 + 29 -0.004620311658982 -0.020533292913526 -0.014507522547839 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459077E+06 + 29 0.1662085284E+03 -0.1678701390E+04 0.1899693920E+02 + 29 0.1662074177E+03 -0.1678863272E+04 0.1899737151E+02 + 29 0.1661798303E+03 -0.1678779468E+04 0.1899822458E+02 + 29 0.1661785079E+03 -0.1678478475E+04 0.1900261189E+02 + 29 0.1662366291E+03 -0.1678528244E+04 0.1900268807E+02 + 29 0.1661999931E+03 -0.1678383160E+04 0.1900222844E+02 + 29 0.1662469916E+03 -0.1678273608E+04 0.1900546131E+02 + 29 0.1662064972E+03 -0.1678924407E+04 0.1899320335E+02 + 29 0.1662618337E+03 -0.1678688195E+04 0.1899951085E+02 + 29 0.1662372760E+03 -0.1678970275E+04 0.1899694245E+02 + 29 0.1661952293E+03 -0.1678571231E+04 0.1900254943E+02 + 29 0.1662670230E+03 -0.1678549818E+04 0.1900001320E+02 + 29 0.1661809444E+03 -0.1678521611E+04 0.1899938878E+02 + 29 0.1662567613E+03 -0.1678298535E+04 0.1900389284E+02 + 29 0.1662412541E+03 -0.1678948667E+04 0.1899515858E+02 + 29 0.1661859430E+03 -0.1678552907E+04 0.1900130584E+02 + 29 0.1662440645E+03 -0.1678564646E+04 0.1900030075E+02 + 29 0.1661643323E+03 -0.1678488689E+04 0.1900228318E+02 + 29 0.1662343460E+03 -0.1678660276E+04 0.1899750152E+02 + 29 0.1661892682E+03 -0.1678967948E+04 0.1899449370E+02 + 29 0.1662219368E+03 -0.1678528256E+04 0.1900026519E+02 + 29 0.1662409342E+03 -0.1679001577E+04 0.1899443717E+02 + 29 0.1662612133E+03 -0.1678425326E+04 0.1900171939E+02 + 29 0.1661997685E+03 -0.1678668555E+04 0.1899782093E+02 + 29 0.1662165561E+03 -0.1678937076E+04 0.1899403744E+02 + 29 0.1662750607E+03 -0.1678264069E+04 0.1900513130E+02 + 29 0.1661841816E+03 -0.1678490621E+04 0.1899736043E+02 + 29 0.1663003450E+03 -0.1678549365E+04 0.1900000420E+02 + 29 0.1663056737E+03 -0.1678046313E+04 0.1900728497E+02 + 29 0.1662216371E+03 -0.1678478968E+04 0.1899815761E+02 + 29 0.1662454336E+03 -0.1678350930E+04 0.1900209364E+02 + 29 0.1662591947E+03 -0.1678098497E+04 0.1900299060E+02 + 29 0.1661860235E+03 -0.1678495732E+04 0.1900185401E+02 + 29 0.1662800008E+03 -0.1678140005E+04 0.1900743847E+02 + 29 0.1661880949E+03 -0.1678661787E+04 0.1899474148E+02 + 29 0.1661489218E+03 -0.1678888875E+04 0.1899487458E+02 + 29 0.1662627915E+03 -0.1678658739E+04 0.1899895114E+02 + 29 0.1662024737E+03 -0.1678754193E+04 0.1899894597E+02 + 29 0.1661848399E+03 -0.1678779116E+04 0.1899278717E+02 + 29 0.1662751397E+03 -0.1678410045E+04 0.1900184411E+02 + 29 0.1662178555E+03 -0.1678371476E+04 0.1900432505E+02 + 29 0.1661807245E+03 -0.1678729196E+04 0.1899671666E+02 + 29 0.1662431181E+03 -0.1678464448E+04 0.1899891560E+02 + 29 0.1662256357E+03 -0.1678352336E+04 0.1900192655E+02 + 29 0.1662134853E+03 -0.1678772574E+04 0.1899835751E+02 + 29 0.1662225470E+03 -0.1678529039E+04 0.1899894167E+02 + 29 0.1662703472E+03 -0.1678279492E+04 0.1900305974E+02 + 29 0.1661469739E+03 -0.1678981471E+04 0.1899345825E+02 + 29 0.1662019513E+03 -0.1678188476E+04 0.1900452489E+02 + 29 0.1662554177E+03 -0.1678298076E+04 0.1899920990E+02 + 29 0.1663432219E+03 -0.1678338211E+04 0.1900146171E+02 + 29 0.1662832205E+03 -0.1678153574E+04 0.1900388466E+02 + 29 0.1662779744E+03 -0.1678450326E+04 0.1899891239E+02 + 29 0.1663535145E+03 -0.1678070370E+04 0.1900224361E+02 + 29 0.1662119730E+03 -0.1678313286E+04 0.1900083075E+02 + 29 0.1662631760E+03 -0.1678154777E+04 0.1900317233E+02 + 29 0.1661925486E+03 -0.1678409677E+04 0.1899991666E+02 + 29 0.1662285092E+03 -0.1678379190E+04 0.1899976516E+02 + 29 0.1663315169E+03 -0.1678393216E+04 0.1899993828E+02 + 29 0.1662200300E+03 -0.1678196818E+04 0.1900355323E+02 + 29 0.1662444039E+03 -0.1678379528E+04 0.1899960434E+02 + 29 0.1662604294E+03 -0.1678624034E+04 0.1899534385E+02 + 29 0.1662288601E+03 -0.1678129462E+04 0.1900541285E+02 + 29 0.1661810045E+03 -0.1678795194E+04 0.1899553304E+02 + 29 0.1662503817E+03 -0.1678278705E+04 0.1900036418E+02 + 29 0.1661868963E+03 -0.1678740215E+04 0.1899562049E+02 + 29 0.1662682357E+03 -0.1677968150E+04 0.1900714277E+02 + 29 0.1662387887E+03 -0.1678287581E+04 0.1899958319E+02 + 29 0.1662770287E+03 -0.1678064107E+04 0.1900216637E+02 + 29 0.1662221131E+03 -0.1678120656E+04 0.1900473673E+02 + 29 0.1662409458E+03 -0.1678658101E+04 0.1899821603E+02 + 29 0.1661863398E+03 -0.1678403555E+04 0.1899831661E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8400000000E+02, Etot,Ep,Ek (eV) = -0.3576650790E+06 -0.3576772487E+06 0.1216975667E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8400000000E+02 0.13076E+04 0.50000E+03 0.52588E+03 0.10000E+03 0.44174E+05 + TOTAL MOMENTUM + 0.27064E+01 -0.25052E+01 0.11401E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5363994139E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.719425E+03 -0.575847E+00 -0.286121E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.575866E+00 0.721293E+03 -0.143961E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.285974E-01 -0.143956E+00 0.720763E+03 + Pressure Internal(Hartree/bohr^3) + -0.4583383598E-02 0.3668720425E-05 0.1822378990E-06 + 0.3668720425E-05 -0.4595280965E-02 0.9171426800E-06 + 0.1822378990E-06 0.9171426800E-06 -0.4591907690E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001391215150861 0.996949867938567 0.991607103866001 1 1 1 + 29 0.156328884739416 0.161164415307867 0.982077091430808 1 1 1 + 29 0.158790307960406 0.985373488548326 0.245296283130065 1 1 1 + 29 0.003669617767732 0.168520335088595 0.260100683106038 1 1 1 + 29 0.969054184528656 0.000529079941254 0.474511154887572 1 1 1 + 29 0.166103894524134 0.147666533411874 0.511851801937083 1 1 1 + 29 0.179746833452343 0.991298114161843 0.747149330634413 1 1 1 + 29 0.995746908513944 0.153658671292410 0.734025407071194 1 1 1 + 29 0.988409987572424 0.316691794721187 0.023247328210733 1 1 1 + 29 0.150312551215402 0.477506954482338 0.022295295757445 1 1 1 + 29 0.165648074484131 0.337150952447298 0.296946685509379 1 1 1 + 29 0.009644582871995 0.514689404612162 0.275816320966900 1 1 1 + 29 0.997940845348353 0.331744231807863 0.504321279802206 1 1 1 + 29 0.168017329352599 0.503351836385593 0.537815227255741 1 1 1 + 29 0.190675756952065 0.321771566280111 0.740076889766158 1 1 1 + 29 0.993960970562554 0.490875520150403 0.773777756648261 1 1 1 + 29 0.990334247315509 0.680595824011043 0.003929298036351 1 1 1 + 29 0.165611310067951 0.830632469809938 0.994526001663004 1 1 1 + 29 0.177322635589048 0.669594461715862 0.286635681616757 1 1 1 + 29 0.004533157437400 0.817458280183572 0.268950393937387 1 1 1 + 29 0.998800277030141 0.660051342740595 0.533462994146902 1 1 1 + 29 0.185559557756155 0.826192295552309 0.524023586330581 1 1 1 + 29 0.159977237795848 0.648418978051771 0.784650499395271 1 1 1 + 29 0.004070000828714 0.851116998556631 0.727961149748483 1 1 1 + 29 0.330408583157114 0.012657444685361 0.020155426012168 1 1 1 + 29 0.504749992870309 0.160163884395645 0.969418550304447 1 1 1 + 29 0.503399162407101 0.007910819749343 0.246343243466959 1 1 1 + 29 0.327054303614841 0.163112433596704 0.274098360970034 1 1 1 + 29 0.350033433721956 0.007450320560664 0.493929853832194 1 1 1 + 29 0.513006390292524 0.179973172030797 0.501676690929143 1 1 1 + 29 0.518754991872963 0.004081833155111 0.716239460205499 1 1 1 + 29 0.345621689857102 0.158775894854956 0.737790875692262 1 1 1 + 29 0.326581312110573 0.311471163300845 0.023658655694686 1 1 1 + 29 0.499417650983657 0.501952606348073 0.020867913554521 1 1 1 + 29 0.504306031927447 0.323207884014614 0.226811575741608 1 1 1 + 29 0.330000636650790 0.500069752038639 0.257402890682480 1 1 1 + 29 0.352436473720111 0.329298092379102 0.507036759412119 1 1 1 + 29 0.500420482844201 0.499727891680597 0.509322630706976 1 1 1 + 29 0.500562457027582 0.337910863562414 0.783069601440959 1 1 1 + 29 0.326892690325645 0.496010201228470 0.821433802098502 1 1 1 + 29 0.332496138794847 0.675876373153346 0.038529916917022 1 1 1 + 29 0.511467107826313 0.826733184032772 0.020985532947258 1 1 1 + 29 0.499065581629200 0.666739897866170 0.286142403718066 1 1 1 + 29 0.336957839441856 0.845312530847318 0.256944846354235 1 1 1 + 29 0.334255976862133 0.653033398865033 0.554322436835962 1 1 1 + 29 0.504379457205585 0.828348906367906 0.505226008103630 1 1 1 + 29 0.499963146847231 0.659292461827399 0.785955493498141 1 1 1 + 29 0.351073018441223 0.836841239222878 0.779169635987134 1 1 1 + 29 0.664472583091606 0.000633574332209 0.977779641514712 1 1 1 + 29 0.839533151784195 0.156587091308003 0.986643362072613 1 1 1 + 29 0.817259727507872 0.011848511135383 0.238769745825904 1 1 1 + 29 0.657172235745210 0.164831444794415 0.225254005847169 1 1 1 + 29 0.676752613058520 0.009269701926953 0.487424907061274 1 1 1 + 29 0.824811379927140 0.182712312417244 0.502487293795008 1 1 1 + 29 0.825735147171472 0.997019737532175 0.740407220625483 1 1 1 + 29 0.681819274357037 0.178664709523776 0.743185533990323 1 1 1 + 29 0.681627010972656 0.343545980752362 0.995076586928052 1 1 1 + 29 0.849300074912642 0.497566310871223 0.035702412114880 1 1 1 + 29 0.817807722168492 0.321069477936789 0.261418571243574 1 1 1 + 29 0.665909197130812 0.504561261942763 0.243599360580369 1 1 1 + 29 0.665960239424061 0.350995645943665 0.508100322129405 1 1 1 + 29 0.833421674763185 0.493743706395248 0.471859229071993 1 1 1 + 29 0.833642424727920 0.339615547562723 0.755847051467521 1 1 1 + 29 0.674066267458690 0.511844347396196 0.749655459984732 1 1 1 + 29 0.671285642953043 0.663773976965188 0.999963486800642 1 1 1 + 29 0.824998035917102 0.847567899398278 0.011374816480962 1 1 1 + 29 0.827811991161684 0.668384420037412 0.239429337356886 1 1 1 + 29 0.669676400458344 0.832608197798942 0.269346120873517 1 1 1 + 29 0.670302207899994 0.661831075718130 0.496113081017489 1 1 1 + 29 0.824965322649338 0.821803782066570 0.501835635526488 1 1 1 + 29 0.839742278209998 0.674368738501035 0.761588562661135 1 1 1 + 29 0.660699235924973 0.817616422061441 0.744436946607714 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001391215150859 -0.003050132061433 -0.008392896134000 1 1 1 + 29 0.156328884739415 0.161164415307868 -0.017922908569191 1 1 1 + 29 0.158790307960406 -0.014626511451675 0.245296283130065 1 1 1 + 29 0.003669617767733 0.168520335088595 0.260100683106038 1 1 1 + 29 -0.030945815471344 0.000529079941253 0.474511154887572 1 1 1 + 29 0.166103894524134 0.147666533411874 0.511851801937084 1 1 1 + 29 0.179746833452342 -0.008701885838158 0.747149330634414 1 1 1 + 29 -0.004253091486055 0.153658671292410 0.734025407071194 1 1 1 + 29 -0.011590012427575 0.316691794721188 0.023247328210734 1 1 1 + 29 0.150312551215402 0.477506954482339 0.022295295757445 1 1 1 + 29 0.165648074484131 0.337150952447298 0.296946685509379 1 1 1 + 29 0.009644582871996 0.514689404612162 0.275816320966901 1 1 1 + 29 -0.002059154651648 0.331744231807863 0.504321279802206 1 1 1 + 29 0.168017329352600 0.503351836385592 0.537815227255741 1 1 1 + 29 0.190675756952065 0.321771566280111 0.740076889766158 1 1 1 + 29 -0.006039029437446 0.490875520150401 0.773777756648263 1 1 1 + 29 -0.009665752684491 0.680595824011042 0.003929298036352 1 1 1 + 29 0.165611310067951 0.830632469809937 -0.005473998336996 1 1 1 + 29 0.177322635589047 0.669594461715862 0.286635681616757 1 1 1 + 29 0.004533157437400 0.817458280183572 0.268950393937387 1 1 1 + 29 -0.001199722969859 0.660051342740594 0.533462994146902 1 1 1 + 29 0.185559557756156 0.826192295552308 0.524023586330581 1 1 1 + 29 0.159977237795848 0.648418978051771 0.784650499395270 1 1 1 + 29 0.004070000828713 0.851116998556631 0.727961149748482 1 1 1 + 29 0.330408583157113 0.012657444685361 0.020155426012168 1 1 1 + 29 0.504749992870309 0.160163884395646 -0.030581449695553 1 1 1 + 29 0.503399162407100 0.007910819749342 0.246343243466960 1 1 1 + 29 0.327054303614841 0.163112433596704 0.274098360970034 1 1 1 + 29 0.350033433721956 0.007450320560664 0.493929853832194 1 1 1 + 29 0.513006390292525 0.179973172030797 0.501676690929143 1 1 1 + 29 0.518754991872963 0.004081833155111 0.716239460205501 1 1 1 + 29 0.345621689857102 0.158775894854956 0.737790875692262 1 1 1 + 29 0.326581312110573 0.311471163300845 0.023658655694686 1 1 1 + 29 0.499417650983657 0.501952606348073 0.020867913554521 1 1 1 + 29 0.504306031927446 0.323207884014614 0.226811575741608 1 1 1 + 29 0.330000636650791 0.500069752038638 0.257402890682480 1 1 1 + 29 0.352436473720110 0.329298092379102 0.507036759412119 1 1 1 + 29 0.500420482844201 0.499727891680596 0.509322630706977 1 1 1 + 29 0.500562457027582 0.337910863562414 0.783069601440960 1 1 1 + 29 0.326892690325645 0.496010201228470 0.821433802098503 1 1 1 + 29 0.332496138794846 0.675876373153347 0.038529916917023 1 1 1 + 29 0.511467107826313 0.826733184032772 0.020985532947258 1 1 1 + 29 0.499065581629200 0.666739897866169 0.286142403718067 1 1 1 + 29 0.336957839441857 0.845312530847319 0.256944846354234 1 1 1 + 29 0.334255976862133 0.653033398865033 0.554322436835962 1 1 1 + 29 0.504379457205586 0.828348906367906 0.505226008103630 1 1 1 + 29 0.499963146847231 0.659292461827399 0.785955493498140 1 1 1 + 29 0.351073018441222 0.836841239222878 0.779169635987134 1 1 1 + 29 0.664472583091606 0.000633574332207 -0.022220358485290 1 1 1 + 29 0.839533151784195 0.156587091308003 -0.013356637927387 1 1 1 + 29 0.817259727507872 0.011848511135383 0.238769745825904 1 1 1 + 29 0.657172235745211 0.164831444794415 0.225254005847169 1 1 1 + 29 0.676752613058520 0.009269701926953 0.487424907061274 1 1 1 + 29 0.824811379927140 0.182712312417244 0.502487293795008 1 1 1 + 29 0.825735147171474 -0.002980262467825 0.740407220625483 1 1 1 + 29 0.681819274357037 0.178664709523776 0.743185533990324 1 1 1 + 29 0.681627010972658 0.343545980752363 -0.004923413071949 1 1 1 + 29 0.849300074912642 0.497566310871223 0.035702412114879 1 1 1 + 29 0.817807722168493 0.321069477936790 0.261418571243573 1 1 1 + 29 0.665909197130811 0.504561261942763 0.243599360580370 1 1 1 + 29 0.665960239424061 0.350995645943665 0.508100322129405 1 1 1 + 29 0.833421674763183 0.493743706395247 0.471859229071992 1 1 1 + 29 0.833642424727920 0.339615547562723 0.755847051467521 1 1 1 + 29 0.674066267458690 0.511844347396197 0.749655459984732 1 1 1 + 29 0.671285642953042 0.663773976965189 -0.000036513199356 1 1 1 + 29 0.824998035917102 0.847567899398277 0.011374816480961 1 1 1 + 29 0.827811991161684 0.668384420037413 0.239429337356886 1 1 1 + 29 0.669676400458342 0.832608197798942 0.269346120873517 1 1 1 + 29 0.670302207899994 0.661831075718130 0.496113081017489 1 1 1 + 29 0.824965322649337 0.821803782066571 0.501835635526489 1 1 1 + 29 0.839742278209999 0.674368738501035 0.761588562661135 1 1 1 + 29 0.660699235924974 0.817616422061441 0.744436946607713 1 1 1 + Force (-force, eV/Angstrom) + 29 0.178341497680198 0.204726135373546 -0.424410289273904 + 29 -0.285054264055157 -0.099738033297695 -0.578901752996218 + 29 0.066439607855429 -0.675831318978208 -0.680804968756202 + 29 0.101284764160957 0.470013743247633 0.105117754950048 + 29 -1.042117751481870 0.126478579298761 -0.304825447092688 + 29 0.258649229882262 -0.326831154264181 0.434225016930599 + 29 0.075238277794278 -0.409605266087106 -0.291014521785092 + 29 -0.130750086266657 -0.402661577581972 -0.163650062542193 + 29 -0.527048996193524 -0.669698690980857 0.573820890415212 + 29 -0.343892700181882 -0.280084465930586 -0.029286150359301 + 29 -0.413399523985872 0.380653826317547 0.738077958932813 + 29 -0.052108664805068 0.359292701371437 0.271419379127536 + 29 -0.076262026001952 -0.224849406126382 -0.504520130122572 + 29 -0.139865463934000 0.569856030297677 0.503550564136270 + 29 1.196213038859353 -0.145732328769676 -0.322600935125766 + 29 -0.150366972078850 -0.083157442274469 0.344740734818693 + 29 -0.549837188548473 0.398529009195166 -0.019333439473159 + 29 -0.025557785129921 -0.061667898675118 -0.314652855703474 + 29 0.116091697140284 0.110939443817115 0.379254363095355 + 29 0.247465016773600 -0.445188329813140 -0.065219724234235 + 29 -0.226807725943826 -0.361800328165116 0.472962633400374 + 29 0.215643001394384 -0.263108347735134 0.142982229207833 + 29 -0.248635351026244 -0.916830595795771 -0.092608722104477 + 29 0.273079111851608 0.763008637359034 -0.509723451443209 + 29 -0.163773765593739 0.412748166316589 0.706680386386657 + 29 -0.030693694867090 0.054743519915071 -0.876871678459026 + 29 -0.221207970513985 0.388528971925750 0.012199464385618 + 29 -0.058733400384367 -0.322237826161109 0.567556998021845 + 29 0.576360029940118 0.946832941243576 -0.463482327163381 + 29 -0.239754694403450 0.261065775740793 0.217240728204078 + 29 0.364768742337236 0.283454315381870 -0.937747737648384 + 29 0.373444080203857 -0.034790832872089 -0.548582350864341 + 29 0.168287503834264 -0.381774385050913 0.247097446844807 + 29 -0.263350779801095 -0.090079016072699 -0.251114883803987 + 29 0.077197032535346 -0.448847330310233 -0.624002225447080 + 29 -0.108562048346982 0.409477100692818 -0.300080498458874 + 29 0.452023716600042 -0.656019132366774 0.210090829134778 + 29 0.043919265082927 0.083618515763646 -0.261039190567548 + 29 -0.048437396480172 -0.366653976835795 0.890126051507125 + 29 -0.239654544534730 -0.101116664152343 1.115135480931109 + 29 -0.114202461320996 0.337259571906405 0.696952896733868 + 29 0.225970423227818 -0.448686865937591 -0.039139820565486 + 29 0.487520353960185 0.070626669577023 1.062530862733141 + 29 -0.111346508826892 0.476878885185748 -0.111189705629511 + 29 -0.219761116890042 -0.354166104440720 0.581174534727291 + 29 0.506867075421158 -0.208151090779818 -0.099115272975970 + 29 0.317078495627848 -0.013743575669643 0.775964907765733 + 29 0.200214451049593 -0.084874314553625 0.369668157059512 + 29 0.253905659006424 0.169041729689242 -0.323175824441807 + 29 0.444288242777800 -0.429716541493221 -0.334419905850939 + 29 -0.828323128462962 0.271070593136069 0.086107273748736 + 29 -0.496604551988790 -0.314369280608951 -0.191790189703893 + 29 0.402319151059633 0.273862279019902 -0.228470057205056 + 29 -0.381682328557633 0.840496722930188 0.217035317679344 + 29 -0.081277789944154 0.286378488837288 -0.080131135217789 + 29 1.086838795124189 0.334993774953169 -0.398106578778233 + 29 0.611934571152022 0.307268212787894 -0.110384494220087 + 29 0.347044949762346 0.049573677595436 0.728803661613108 + 29 -0.736468029512548 -0.320850766488746 0.795781962519908 + 29 0.276937099172352 0.392310861882550 -0.317056093332443 + 29 0.493930959540568 0.577753477804931 -0.036798418073513 + 29 -0.194964377882333 -0.625795455164391 -1.155909627901965 + 29 -0.449796401913569 -0.115133329884157 0.142158354905140 + 29 -0.072695039353137 0.521104424768701 -0.289544611393630 + 29 -0.162116939181145 -0.129781863904756 -0.453389664313592 + 29 -0.333365849267231 0.726079786862985 0.391707573536548 + 29 -0.424682453421446 -0.292223656824926 -0.730449252623328 + 29 0.434719783276295 -0.175432801324866 0.773027008056025 + 29 -0.003372284315861 0.349425383206708 -0.468562030880298 + 29 -0.675100848321649 -0.475155254547573 -0.046635742891297 + 29 0.307163164196731 0.329292859177932 -0.067233628125315 + 29 -0.309712112529640 -0.803344542146253 -0.439007853671942 + Velocity (bohr/fs) + 29 0.005745378672107 -0.001669116387211 -0.008284618259911 + 29 0.006700829730933 -0.021255430599222 0.002217074892173 + 29 0.003341824976571 0.005447618944755 0.005497848096238 + 29 -0.010115202572072 0.000052425616440 -0.003975778714929 + 29 -0.003796663865818 0.003107364717078 -0.000972066771461 + 29 0.004507083776464 -0.005386713522965 0.009383467992497 + 29 0.002871546646021 0.004531834963251 0.014805204924110 + 29 -0.014098388004631 -0.009864246878053 0.006913176537703 + 29 -0.007130372386592 0.009620733407688 0.001024710995117 + 29 0.008189335357718 -0.001999364630158 -0.005341631185152 + 29 -0.006443070508156 0.000671328090142 0.001113138452206 + 29 0.002176928324536 -0.001319089395436 0.007602399443077 + 29 -0.004982360366720 -0.001836464581510 -0.001348284984664 + 29 0.010664678304166 0.004111320666050 0.000075835971215 + 29 -0.007312290695295 -0.015459601018913 0.005586870391960 + 29 0.008712729882081 0.006399502585167 0.007370077511815 + 29 -0.001044664432186 -0.004332525191039 0.010755304251196 + 29 0.007540749294593 0.007414354330452 0.001230107395042 + 29 -0.000619208774575 0.001795930022502 0.001675752289581 + 29 0.011575210598910 -0.006959258349374 -0.000547257697071 + 29 0.002740708850813 0.005282895260537 0.005818982970038 + 29 -0.001218674838824 -0.003910707556453 0.018207506527328 + 29 0.015262720455888 0.000635174185700 0.009819124496130 + 29 0.006704436157057 -0.006713663088603 0.008020180599407 + 29 -0.010071046158119 -0.006614539712618 -0.003673463815960 + 29 -0.006454197753534 0.004461481977630 0.008679269631040 + 29 -0.008175850049055 0.011679592773166 0.011040546259248 + 29 0.008389932624135 -0.000551026162517 -0.006901758941455 + 29 0.002861681840540 -0.009456920202470 0.001361487089226 + 29 -0.002282424890178 0.001868869985688 0.009217697920033 + 29 0.000021561953837 0.015827990684540 0.005564986443890 + 29 -0.000994432795994 0.008061667324111 -0.005835589425534 + 29 0.001132638053382 0.000634174980131 -0.001627363474416 + 29 -0.002775032826187 0.015463176437021 -0.000009290960456 + 29 -0.004914395297790 -0.005213195845031 0.011352675591168 + 29 -0.001510923421379 -0.007119956834990 -0.002600956833074 + 29 0.002420927611756 -0.013905323353551 0.008984363853362 + 29 0.013835169500490 0.016601113067356 0.000149424847657 + 29 -0.006181424125527 -0.000860335278577 -0.000051323299992 + 29 -0.012439268824782 0.006265138321401 0.015594040538862 + 29 -0.012791028804411 -0.007473638850212 -0.000689242823280 + 29 0.002835986070255 -0.001354285387172 -0.000302849933078 + 29 0.003687568923415 -0.000966195419160 0.004554333323569 + 29 0.004794800450661 -0.001172102865809 -0.011216254251953 + 29 -0.009962175605576 0.003927720994016 0.013912427591071 + 29 0.006697798709215 -0.014604346997520 0.006180446059372 + 29 0.011111243507119 0.002842629726231 0.002654206319845 + 29 -0.004687797754674 0.003375578017404 0.007009481309540 + 29 0.006047350085101 -0.004462164007378 0.003622723028840 + 29 0.000685166334974 0.004112253111015 -0.016700017216723 + 29 0.005509421761032 0.000666971500138 0.010900768943046 + 29 0.014423243648143 0.003003858248104 -0.011326462334124 + 29 -0.005355702524488 -0.003100495772034 0.002454338289134 + 29 0.004567073804271 0.005538061494538 -0.001809365312452 + 29 0.010892852346571 0.011397883553909 0.003104153847038 + 29 -0.001752994446284 -0.011155483940388 -0.012203940816582 + 29 -0.003561854285229 0.016925719423367 0.000456944486838 + 29 -0.005829397899137 -0.003025133641955 0.005847140665010 + 29 0.008530373067235 0.002433385896996 0.004574941205407 + 29 0.011994755877434 -0.009331660188162 0.010705461844236 + 29 0.005487512003296 -0.000286146880077 -0.010283042761611 + 29 -0.006815829167795 0.001879193143044 0.002912121968918 + 29 0.000000090976464 -0.003984562023318 -0.003616884844409 + 29 0.008892394828967 -0.007852942819865 0.014862778878767 + 29 -0.010112703690783 0.000106477894189 0.016593160751939 + 29 -0.007102549770988 0.001685715080859 -0.011365261157398 + 29 0.002643163670187 -0.011180585020335 0.003751177919751 + 29 0.006529390227828 -0.010722794972525 -0.004973286108322 + 29 -0.010639466673918 0.005106470742516 0.006659429129198 + 29 -0.014989821432767 0.007251386518147 0.005301028637089 + 29 0.009748656436008 -0.002410385106832 -0.007327195960670 + 29 -0.004382152614866 -0.019639344309457 -0.013916393593334 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459078E+06 + 29 0.1662131120E+03 -0.1678698657E+04 0.1899697568E+02 + 29 0.1662079205E+03 -0.1678831048E+04 0.1899703230E+02 + 29 0.1661776444E+03 -0.1678795120E+04 0.1899817661E+02 + 29 0.1661751971E+03 -0.1678486058E+04 0.1900263402E+02 + 29 0.1662371349E+03 -0.1678523981E+04 0.1900284606E+02 + 29 0.1661933843E+03 -0.1678401506E+04 0.1900195731E+02 + 29 0.1662546725E+03 -0.1678252456E+04 0.1900567079E+02 + 29 0.1662105326E+03 -0.1678883399E+04 0.1899326939E+02 + 29 0.1662565923E+03 -0.1678691330E+04 0.1899935586E+02 + 29 0.1662414519E+03 -0.1678903688E+04 0.1899705419E+02 + 29 0.1661930722E+03 -0.1678616595E+04 0.1900263824E+02 + 29 0.1662617133E+03 -0.1678540032E+04 0.1899962242E+02 + 29 0.1661815863E+03 -0.1678537388E+04 0.1899941987E+02 + 29 0.1662522528E+03 -0.1678305138E+04 0.1900376307E+02 + 29 0.1662375718E+03 -0.1678990852E+04 0.1899516565E+02 + 29 0.1661805563E+03 -0.1678590010E+04 0.1900127174E+02 + 29 0.1662403486E+03 -0.1678620191E+04 0.1900046691E+02 + 29 0.1661680344E+03 -0.1678474500E+04 0.1900224992E+02 + 29 0.1662357138E+03 -0.1678660085E+04 0.1899757294E+02 + 29 0.1661886155E+03 -0.1678984666E+04 0.1899442954E+02 + 29 0.1662223374E+03 -0.1678510555E+04 0.1900025078E+02 + 29 0.1662398060E+03 -0.1679036224E+04 0.1899452026E+02 + 29 0.1662653430E+03 -0.1678411441E+04 0.1900197358E+02 + 29 0.1661976354E+03 -0.1678650135E+04 0.1899758274E+02 + 29 0.1662212860E+03 -0.1678905184E+04 0.1899428182E+02 + 29 0.1662694123E+03 -0.1678252346E+04 0.1900477439E+02 + 29 0.1661818332E+03 -0.1678532767E+04 0.1899741889E+02 + 29 0.1662959634E+03 -0.1678541187E+04 0.1899990034E+02 + 29 0.1662999927E+03 -0.1678095798E+04 0.1900735368E+02 + 29 0.1662303259E+03 -0.1678414112E+04 0.1899826936E+02 + 29 0.1662411955E+03 -0.1678331753E+04 0.1900177463E+02 + 29 0.1662695807E+03 -0.1678093103E+04 0.1900327299E+02 + 29 0.1661878138E+03 -0.1678491743E+04 0.1900195108E+02 + 29 0.1662730774E+03 -0.1678130127E+04 0.1900708393E+02 + 29 0.1661823934E+03 -0.1678687999E+04 0.1899475885E+02 + 29 0.1661460331E+03 -0.1678895153E+04 0.1899477128E+02 + 29 0.1662620549E+03 -0.1678686988E+04 0.1899918429E+02 + 29 0.1661969699E+03 -0.1678801965E+04 0.1899875330E+02 + 29 0.1661817475E+03 -0.1678797968E+04 0.1899262019E+02 + 29 0.1662864219E+03 -0.1678420105E+04 0.1900217742E+02 + 29 0.1662181782E+03 -0.1678318183E+04 0.1900409855E+02 + 29 0.1661791701E+03 -0.1678732064E+04 0.1899653962E+02 + 29 0.1662485633E+03 -0.1678489824E+04 0.1899920795E+02 + 29 0.1662223989E+03 -0.1678435117E+04 0.1900228034E+02 + 29 0.1662156707E+03 -0.1678770587E+04 0.1899839126E+02 + 29 0.1662236953E+03 -0.1678554140E+04 0.1899887224E+02 + 29 0.1662753144E+03 -0.1678284075E+04 0.1900320790E+02 + 29 0.1661458344E+03 -0.1678963507E+04 0.1899338388E+02 + 29 0.1661970046E+03 -0.1678191635E+04 0.1900449272E+02 + 29 0.1662575151E+03 -0.1678323246E+04 0.1899934511E+02 + 29 0.1663383584E+03 -0.1678338092E+04 0.1900140635E+02 + 29 0.1662751219E+03 -0.1678154254E+04 0.1900354881E+02 + 29 0.1662716789E+03 -0.1678430853E+04 0.1899851624E+02 + 29 0.1663628135E+03 -0.1678014966E+04 0.1900210332E+02 + 29 0.1662203380E+03 -0.1678347349E+04 0.1900124273E+02 + 29 0.1662610294E+03 -0.1678126028E+04 0.1900281253E+02 + 29 0.1661908151E+03 -0.1678496666E+04 0.1900027035E+02 + 29 0.1662356208E+03 -0.1678378750E+04 0.1899993676E+02 + 29 0.1663401644E+03 -0.1678386276E+04 0.1900017585E+02 + 29 0.1662233220E+03 -0.1678103072E+04 0.1900311930E+02 + 29 0.1662463098E+03 -0.1678386387E+04 0.1899960865E+02 + 29 0.1662653127E+03 -0.1678619399E+04 0.1899535859E+02 + 29 0.1662251239E+03 -0.1678139403E+04 0.1900532147E+02 + 29 0.1661744224E+03 -0.1678765599E+04 0.1899520737E+02 + 29 0.1662492168E+03 -0.1678297356E+04 0.1900037206E+02 + 29 0.1661830412E+03 -0.1678761120E+04 0.1899552529E+02 + 29 0.1662671573E+03 -0.1677936616E+04 0.1900684818E+02 + 29 0.1662414294E+03 -0.1678346751E+04 0.1899995963E+02 + 29 0.1662863690E+03 -0.1678018048E+04 0.1900237438E+02 + 29 0.1662214015E+03 -0.1678163383E+04 0.1900477049E+02 + 29 0.1662390375E+03 -0.1678689545E+04 0.1899831997E+02 + 29 0.1661992767E+03 -0.1678498525E+04 0.1899909653E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8500000000E+02, Etot,Ep,Ek (eV) = -0.3576663182E+06 -0.3576772151E+06 0.1089695542E+02, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8500000000E+02 0.11709E+04 0.50000E+03 0.53347E+03 0.10000E+03 0.45345E+05 + TOTAL MOMENTUM + 0.25647E+01 -0.23738E+01 0.10805E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7019299461E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.719298E+03 -0.415628E+00 0.725577E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.415599E+00 0.721237E+03 -0.179263E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.725921E-02 -0.179247E+00 0.720608E+03 + Pressure Internal(Hartree/bohr^3) + -0.4582569174E-02 0.2647831073E-05 -0.4623668049E-07 + 0.2647831073E-05 -0.4594927346E-02 0.1142015730E-05 + -0.4623668049E-07 0.1142015730E-05 -0.4590915806E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001662321632201 0.996869314830339 0.991022469097940 1 1 1 + 29 0.156648521504187 0.160157524199436 0.982240806252680 1 1 1 + 29 0.158948258859688 0.985636449171376 0.245694347778176 1 1 1 + 29 0.003189410977754 0.168519535737881 0.259816880735305 1 1 1 + 29 0.968881490719342 0.000675496973262 0.474445230651819 1 1 1 + 29 0.166315739925042 0.147413466687202 0.512514468297584 1 1 1 + 29 0.179882429887288 0.991515802721903 0.748205115478654 1 1 1 + 29 0.995079505108056 0.153193882404743 0.734518688700211 1 1 1 + 29 0.988075663950200 0.317152533954486 0.023314176082009 1 1 1 + 29 0.150703159968475 0.477414134280345 0.021915782350140 1 1 1 + 29 0.165345537380891 0.337180115883088 0.297018099298152 1 1 1 + 29 0.009748141680685 0.514624363978493 0.276354049776583 1 1 1 + 29 0.997705195484876 0.331658747695939 0.504230697552346 1 1 1 + 29 0.168523852985494 0.503542746354745 0.537815341298963 1 1 1 + 29 0.190320767307450 0.321039740908500 0.740477529634069 1 1 1 + 29 0.994375037817050 0.491179461980525 0.774298197475515 1 1 1 + 29 0.990288568597763 0.680387660893213 0.004694264063729 1 1 1 + 29 0.165968948809344 0.830984369292948 0.994616767562105 1 1 1 + 29 0.177292471477178 0.669678820355099 0.286750861719421 1 1 1 + 29 0.005080137035933 0.817131495962069 0.268912164446468 1 1 1 + 29 0.998931781998061 0.660304300341825 0.533871799270996 1 1 1 + 29 0.185500280998480 0.826008751808927 0.525316744942622 1 1 1 + 29 0.160702486179762 0.648455494663822 0.785349665799097 1 1 1 + 29 0.004385908235118 0.850793413427792 0.728536773285520 1 1 1 + 29 0.329932321816061 0.012341006051565 0.019886814242204 1 1 1 + 29 0.504444253889785 0.160374993020747 0.970044887351577 1 1 1 + 29 0.503013141913963 0.008461761683856 0.247128161290470 1 1 1 + 29 0.327452428705394 0.163088564709480 0.273601657357103 1 1 1 + 29 0.350165060616485 0.006995410040925 0.494031521638359 1 1 1 + 29 0.512899870129490 0.180059939196662 0.502329844569971 1 1 1 + 29 0.518753464934758 0.004830159174078 0.716644992102174 1 1 1 + 29 0.345571940286706 0.159158291610131 0.737381682416894 1 1 1 + 29 0.326633827436208 0.311503893496669 0.023540350756906 1 1 1 + 29 0.499287944227458 0.502686249091815 0.020869885154955 1 1 1 + 29 0.504072531472151 0.322963895353182 0.227625356541762 1 1 1 + 29 0.329929771792698 0.499729377573449 0.257221093351304 1 1 1 + 29 0.352548076071289 0.328643511626484 0.507673396619057 1 1 1 + 29 0.501076015480184 0.500514263116578 0.509335991933787 1 1 1 + 29 0.500269772547976 0.337872642635484 0.783056621567967 1 1 1 + 29 0.326304696506687 0.496307899184104 0.822530938077362 1 1 1 + 29 0.331890593540358 0.675519737484644 0.038473602216646 1 1 1 + 29 0.511599965216980 0.826672121253428 0.020964408864750 1 1 1 + 29 0.499236979530866 0.666693602986428 0.286455105069795 1 1 1 + 29 0.337185909288910 0.845253636223851 0.256148472329166 1 1 1 + 29 0.333785267646222 0.653222062712973 0.555305597653916 1 1 1 + 29 0.504693416227707 0.827658059474625 0.505666511956020 1 1 1 + 29 0.500487646175431 0.659427309308628 0.786136088847523 1 1 1 + 29 0.350849399906104 0.837001847547964 0.779664175076627 1 1 1 + 29 0.664757476110877 0.000420869532657 0.978040625347891 1 1 1 + 29 0.839562526518823 0.156785030636107 0.985459401225002 1 1 1 + 29 0.817526683453798 0.011878233835732 0.239543949968707 1 1 1 + 29 0.657859422586529 0.164976035935428 0.224450640271700 1 1 1 + 29 0.676495920965227 0.009120812869266 0.487601819360618 1 1 1 + 29 0.825030543812504 0.182968964041065 0.502356362608025 1 1 1 + 29 0.826252077700955 0.997558039222709 0.740628783590148 1 1 1 + 29 0.681728580779735 0.178133556255890 0.742321937351720 1 1 1 + 29 0.681453889272197 0.344346176865376 0.995110235356971 1 1 1 + 29 0.849021314124631 0.497422561625708 0.036110537630316 1 1 1 + 29 0.818217240776623 0.321187071816508 0.261735534052807 1 1 1 + 29 0.666475858812897 0.504116164303559 0.244363903322191 1 1 1 + 29 0.666216916661736 0.350978044070627 0.507369524969160 1 1 1 + 29 0.833099941028199 0.493837160432347 0.472078414020003 1 1 1 + 29 0.833645572282780 0.339427468766473 0.755588380226833 1 1 1 + 29 0.674488308730959 0.511468446545174 0.750715323257041 1 1 1 + 29 0.670807395308675 0.663779931355956 0.001148107535810 1 1 1 + 29 0.824663677706659 0.847642734741350 0.010562575738264 1 1 1 + 29 0.827940254894958 0.667856459969074 0.239703724192518 1 1 1 + 29 0.669982880454898 0.832101122565190 0.268984388878063 1 1 1 + 29 0.669797880360148 0.662070699979522 0.496591515914312 1 1 1 + 29 0.824259465916991 0.822150845766052 0.502213057691181 1 1 1 + 29 0.840202255028659 0.674252175951513 0.761068262066702 1 1 1 + 29 0.660493669570142 0.816691056481440 0.743452013562462 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001662321632199 -0.003130685169661 -0.008977530902060 1 1 1 + 29 0.156648521504186 0.160157524199437 -0.017759193747318 1 1 1 + 29 0.158948258859689 -0.014363550828625 0.245694347778176 1 1 1 + 29 0.003189410977755 0.168519535737881 0.259816880735306 1 1 1 + 29 -0.031118509280658 0.000675496973261 0.474445230651818 1 1 1 + 29 0.166315739925042 0.147413466687202 0.512514468297585 1 1 1 + 29 0.179882429887287 -0.008484197278097 0.748205115478656 1 1 1 + 29 -0.004920494891943 0.153193882404743 0.734518688700212 1 1 1 + 29 -0.011924336049799 0.317152533954487 0.023314176082009 1 1 1 + 29 0.150703159968475 0.477414134280346 0.021915782350140 1 1 1 + 29 0.165345537380891 0.337180115883087 0.297018099298153 1 1 1 + 29 0.009748141680686 0.514624363978493 0.276354049776583 1 1 1 + 29 -0.002294804515125 0.331658747695938 0.504230697552346 1 1 1 + 29 0.168523852985494 0.503542746354744 0.537815341298963 1 1 1 + 29 0.190320767307451 0.321039740908500 0.740477529634069 1 1 1 + 29 -0.005624962182950 0.491179461980524 0.774298197475517 1 1 1 + 29 -0.009711431402237 0.680387660893212 0.004694264063730 1 1 1 + 29 0.165968948809344 0.830984369292947 -0.005383232437896 1 1 1 + 29 0.177292471477178 0.669678820355099 0.286750861719421 1 1 1 + 29 0.005080137035933 0.817131495962069 0.268912164446468 1 1 1 + 29 -0.001068218001938 0.660304300341825 0.533871799270996 1 1 1 + 29 0.185500280998480 0.826008751808926 0.525316744942622 1 1 1 + 29 0.160702486179762 0.648455494663822 0.785349665799096 1 1 1 + 29 0.004385908235118 0.850793413427791 0.728536773285519 1 1 1 + 29 0.329932321816060 0.012341006051566 0.019886814242204 1 1 1 + 29 0.504444253889785 0.160374993020748 -0.029955112648423 1 1 1 + 29 0.503013141913963 0.008461761683855 0.247128161290471 1 1 1 + 29 0.327452428705394 0.163088564709480 0.273601657357103 1 1 1 + 29 0.350165060616484 0.006995410040925 0.494031521638359 1 1 1 + 29 0.512899870129491 0.180059939196663 0.502329844569972 1 1 1 + 29 0.518753464934758 0.004830159174077 0.716644992102175 1 1 1 + 29 0.345571940286706 0.159158291610131 0.737381682416894 1 1 1 + 29 0.326633827436209 0.311503893496669 0.023540350756906 1 1 1 + 29 0.499287944227458 0.502686249091815 0.020869885154955 1 1 1 + 29 0.504072531472151 0.322963895353182 0.227625356541762 1 1 1 + 29 0.329929771792698 0.499729377573448 0.257221093351303 1 1 1 + 29 0.352548076071289 0.328643511626484 0.507673396619057 1 1 1 + 29 0.501076015480184 0.500514263116577 0.509335991933787 1 1 1 + 29 0.500269772547975 0.337872642635484 0.783056621567967 1 1 1 + 29 0.326304696506687 0.496307899184104 0.822530938077362 1 1 1 + 29 0.331890593540357 0.675519737484645 0.038473602216646 1 1 1 + 29 0.511599965216980 0.826672121253427 0.020964408864750 1 1 1 + 29 0.499236979530865 0.666693602986427 0.286455105069795 1 1 1 + 29 0.337185909288911 0.845253636223852 0.256148472329165 1 1 1 + 29 0.333785267646222 0.653222062712973 0.555305597653916 1 1 1 + 29 0.504693416227707 0.827658059474625 0.505666511956020 1 1 1 + 29 0.500487646175431 0.659427309308628 0.786136088847523 1 1 1 + 29 0.350849399906104 0.837001847547963 0.779664175076627 1 1 1 + 29 0.664757476110876 0.000420869532656 -0.021959374652110 1 1 1 + 29 0.839562526518823 0.156785030636107 -0.014540598774998 1 1 1 + 29 0.817526683453798 0.011878233835733 0.239543949968707 1 1 1 + 29 0.657859422586530 0.164976035935427 0.224450640271701 1 1 1 + 29 0.676495920965227 0.009120812869266 0.487601819360619 1 1 1 + 29 0.825030543812504 0.182968964041065 0.502356362608025 1 1 1 + 29 0.826252077700957 -0.002441960777291 0.740628783590148 1 1 1 + 29 0.681728580779735 0.178133556255891 0.742321937351720 1 1 1 + 29 0.681453889272198 0.344346176865377 -0.004889764643029 1 1 1 + 29 0.849021314124632 0.497422561625708 0.036110537630315 1 1 1 + 29 0.818217240776624 0.321187071816509 0.261735534052806 1 1 1 + 29 0.666475858812896 0.504116164303559 0.244363903322191 1 1 1 + 29 0.666216916661737 0.350978044070627 0.507369524969160 1 1 1 + 29 0.833099941028197 0.493837160432346 0.472078414020002 1 1 1 + 29 0.833645572282780 0.339427468766473 0.755588380226834 1 1 1 + 29 0.674488308730959 0.511468446545175 0.750715323257041 1 1 1 + 29 0.670807395308674 0.663779931355956 0.001148107535811 1 1 1 + 29 0.824663677706659 0.847642734741348 0.010562575738263 1 1 1 + 29 0.827940254894958 0.667856459969075 0.239703724192519 1 1 1 + 29 0.669982880454896 0.832101122565190 0.268984388878063 1 1 1 + 29 0.669797880360148 0.662070699979521 0.496591515914312 1 1 1 + 29 0.824259465916990 0.822150845766053 0.502213057691182 1 1 1 + 29 0.840202255028660 0.674252175951514 0.761068262066702 1 1 1 + 29 0.660493669570143 0.816691056481440 0.743452013562461 1 1 1 + Force (-force, eV/Angstrom) + 29 0.214404009534037 0.214724472754089 -0.475208698218982 + 29 -0.238536136195801 -0.207486317670593 -0.598810943273359 + 29 0.083656373500123 -0.662357909580080 -0.683060373578879 + 29 0.062078446105853 0.473068284497805 0.102716499468898 + 29 -1.071959595024639 0.168997516354445 -0.322602557513780 + 29 0.291720537640230 -0.334960131519166 0.486254454184092 + 29 0.084526915692345 -0.385635076974503 -0.218310838235925 + 29 -0.218841365061839 -0.453049781624800 -0.120534359980986 + 29 -0.581439382213295 -0.624658596134155 0.575558224145165 + 29 -0.287916624683164 -0.266691944248143 -0.090649583407027 + 29 -0.437027643869113 0.402998024625512 0.726121351878995 + 29 -0.052454328548013 0.353228359708396 0.288058422047316 + 29 -0.102357761614278 -0.233469037851543 -0.528781704255202 + 29 -0.106573811153966 0.598411262708956 0.477880655784542 + 29 1.194192442176293 -0.213625369332507 -0.313122417392859 + 29 -0.128306919671629 -0.058994814825917 0.362520873866778 + 29 -0.565859446825549 0.385364391537749 0.020764892878482 + 29 0.005602146287200 -0.030115614059028 -0.337276262275651 + 29 0.092514463973392 0.117123838805855 0.365282691512076 + 29 0.291367190186393 -0.480427428340363 -0.099309343325428 + 29 -0.248604568500372 -0.340206613222836 0.490440613979785 + 29 0.200935550468113 -0.273588429129001 0.201195432983782 + 29 -0.163695617176258 -0.945762046620283 -0.086938585213057 + 29 0.313885860588059 0.735916184866178 -0.482112547872042 + 29 -0.237622468148448 0.396671922105663 0.686931294357961 + 29 -0.051684914910502 0.079762276523315 -0.856961952116670 + 29 -0.274501653344327 0.424230704431653 0.064487127153424 + 29 -0.011017692763635 -0.315397240734722 0.527030852886767 + 29 0.594985332941713 0.928445422249546 -0.474734838618861 + 29 -0.275475930144621 0.267469070169007 0.271716593612974 + 29 0.367495778692016 0.371407089846525 -0.932135192006112 + 29 0.359100523076612 0.019388619467268 -0.597760695897818 + 29 0.183633577925036 -0.372399182407454 0.237833261002278 + 29 -0.287747437406847 -0.017017416236154 -0.288022597509084 + 29 0.055836333969495 -0.483724645928251 -0.585590448426577 + 29 -0.120167175058716 0.401594377965648 -0.325726808156115 + 29 0.473510868539691 -0.747713382289885 0.253049855737424 + 29 0.115617667503702 0.163122532306856 -0.281886183685066 + 29 -0.072355677087486 -0.392371063136337 0.871284259945422 + 29 -0.309034479824911 -0.042347434980335 1.171050520148762 + 29 -0.171370901693718 0.307266590221669 0.667732182909383 + 29 0.238520134112490 -0.467801704776082 -0.046096449118827 + 29 0.523337212838009 0.075623731443868 1.110246761385802 + 29 -0.095544346869255 0.474405874887513 -0.173793374411046 + 29 -0.293057823206519 -0.339251269047068 0.604705303904626 + 29 0.574978239491748 -0.287985720147451 -0.093353606686422 + 29 0.382711085766737 0.007513531119711 0.799106655596761 + 29 0.149426472912568 -0.069311468907690 0.383567289037285 + 29 0.283744719267775 0.150542663994946 -0.315355789428039 + 29 0.461784840781325 -0.416321155955659 -0.430758086276633 + 29 -0.803961716762202 0.279467619184223 0.154521764661690 + 29 -0.448809655741505 -0.318372014683117 -0.227574058704375 + 29 0.389177081550600 0.266924930851999 -0.208709592520035 + 29 -0.352851938532221 0.882483732215897 0.215111190694815 + 29 -0.035215975158567 0.353815025589767 -0.051408531746047 + 29 1.089050027205455 0.266204612757730 -0.460304772720471 + 29 0.610274673864899 0.380815979173074 -0.110120239350426 + 29 0.312859325373115 0.027372763030268 0.757901332274537 + 29 -0.721233858928990 -0.319247015067640 0.832021483658830 + 29 0.358012760351974 0.348178196470002 -0.275788668045508 + 29 0.531184803832286 0.594087816772733 -0.088744739640819 + 29 -0.240206827885922 -0.635241222223401 -1.184754620007210 + 29 -0.448363805096782 -0.140240505157067 0.127041687595742 + 29 -0.052066770707362 0.472223651087915 -0.243872213832261 + 29 -0.220971084800586 -0.124791448442922 -0.418958895385995 + 29 -0.365828159271948 0.751407007275916 0.360260776539589 + 29 -0.423118761853399 -0.356976986118653 -0.748598438961709 + 29 0.459189138924662 -0.222665050928864 0.766824507622714 + 29 -0.074540587479634 0.421811418289227 -0.447256329867193 + 29 -0.752282689877305 -0.462124835069080 -0.023798800430611 + 29 0.357521398681529 0.332933257164286 -0.120031409033180 + 29 -0.331573427859456 -0.883932196439753 -0.542823436207755 + Velocity (bohr/fs) + 29 0.005390373414802 -0.001640527752892 -0.007726147351942 + 29 0.006423939993092 -0.020102146071393 0.002265803220699 + 29 0.003146280847844 0.005350008435603 0.005401201047922 + 29 -0.009609620092313 -0.000082077141362 -0.003797126295676 + 29 -0.003302958892188 0.002903756535534 -0.000833625044334 + 29 0.004194742970251 -0.005012854407785 0.008764679834573 + 29 0.002699218389683 0.004406205090795 0.014102958514346 + 29 -0.013313060096529 -0.009229392534682 0.006591745076608 + 29 -0.006603015512324 0.009298999962638 0.000810594019941 + 29 0.007849807696881 -0.001818526354201 -0.005045833272041 + 29 -0.005987672929078 0.000526769573692 0.000850416554591 + 29 0.002077817166163 -0.001349732556792 0.007127090222085 + 29 -0.004697131234984 -0.001676495059896 -0.001133482770608 + 29 0.010141998914298 0.003733323620289 -0.000065247731820 + 29 -0.007264283744232 -0.014601800340461 0.005383839481289 + 29 0.008296521829495 0.006085060649886 0.006886256698546 + 29 -0.000834211108928 -0.004215721686148 0.010193259036191 + 29 0.007149617010051 0.007039860316986 0.001256933184818 + 29 -0.000616007710549 0.001670248422190 0.001484188743772 + 29 0.010895250639931 -0.006466390602289 -0.000495682137078 + 29 0.002663960179357 0.005105004584798 0.005380402414611 + 29 -0.001213215499993 -0.003631431127545 0.017208279200721 + 29 0.014523022224935 0.000862228275754 0.009331269993185 + 29 0.006272195135716 -0.006572373242821 0.007739791056098 + 29 -0.009488864158967 -0.006382092788025 -0.003676276641544 + 29 -0.006105527940631 0.004209626409328 0.008468119301912 + 29 -0.007679493866935 0.010955907822805 0.010453085933706 + 29 0.007961397185789 -0.000433153037044 -0.006694150637566 + 29 0.002548534490002 -0.009224908426454 0.001421448907229 + 29 -0.002091207324945 0.001697397253011 0.008667860163484 + 29 -0.000081873840302 0.014909658998899 0.005535531158670 + 29 -0.001044833278436 0.007642686668363 -0.005370581662345 + 29 0.001024301117342 0.000706416855800 -0.001610104615213 + 29 -0.002553070672546 0.014670360311968 0.000066520780312 + 29 -0.004676259667952 -0.004810568576750 0.010928624385566 + 29 -0.001400037208285 -0.006861338204470 -0.002377650126074 + 29 0.002165148592091 -0.012982800050585 0.008450322220438 + 29 0.013090145584793 0.015699415461984 0.000217474680942 + 29 -0.005841636572065 -0.000709344006666 -0.000294740276445 + 29 -0.011712794258400 0.005957898712837 0.014460007219831 + 29 -0.012082940279228 -0.007173275136350 -0.000843906535259 + 29 0.002622940303851 -0.001155490456758 -0.000275120475412 + 29 0.003353700933656 -0.000936156028663 0.004012847137957 + 29 0.004573231432002 -0.001243783664793 -0.010590512682681 + 29 -0.009370113295516 0.003819423021294 0.013019970779687 + 29 0.006196761481232 -0.013772113548504 0.005884477456504 + 29 0.010433032278849 0.002695004328246 0.002295490057690 + 29 -0.004491762975785 0.003220783844276 0.006538074340938 + 29 0.005656324576083 -0.004273716693670 0.003522689367871 + 29 0.000522780660167 0.004015638958750 -0.015720718782756 + 29 0.005449672745419 0.000555210384223 0.010297704968513 + 29 0.013801879272522 0.002935344396958 -0.010676188352483 + 29 -0.005186511606466 -0.003014086182193 0.002387207569041 + 29 0.004431121454409 0.005008030512841 -0.001775224055645 + 29 0.010340097867415 0.010713025118833 0.002960374537158 + 29 -0.001965427479825 -0.010656731100611 -0.011446486212085 + 29 -0.003546549724428 0.015945401829768 0.000463882356683 + 29 -0.005617076092703 -0.002877854686900 0.005333975304567 + 29 0.008288420775086 0.002395700713887 0.004108520360767 + 29 0.011279450116290 -0.008947643089448 0.010229050522550 + 29 0.005057624869618 -0.000434924424119 -0.009728327514838 + 29 -0.006398977189382 0.001957213774394 0.003087025303152 + 29 0.000125574006767 -0.003740732969857 -0.003465554456555 + 29 0.008445297223635 -0.007581498061167 0.014160890843911 + 29 -0.009530903506753 0.000136483693740 0.015848233827811 + 29 -0.006633831488175 0.001391225932038 -0.010876614835921 + 29 0.002623539520549 -0.010505819576405 0.003761867865090 + 29 0.006063408284243 -0.010107027173264 -0.004928629767709 + 29 -0.010072786971454 0.004731959858490 0.006439502823165 + 29 -0.014007340709953 0.007003535569012 0.005033949621310 + 29 0.009146530001300 -0.002376993152653 -0.006918267322990 + 29 -0.004063635642794 -0.018377666282676 -0.013052238547400 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459079E+06 + 29 0.1662176529E+03 -0.1678689495E+04 0.1899698649E+02 + 29 0.1662112647E+03 -0.1678887802E+04 0.1899727051E+02 + 29 0.1661756964E+03 -0.1678820578E+04 0.1899823428E+02 + 29 0.1661717335E+03 -0.1678476651E+04 0.1900258956E+02 + 29 0.1662385893E+03 -0.1678537692E+04 0.1900315299E+02 + 29 0.1661878298E+03 -0.1678429672E+04 0.1900181189E+02 + 29 0.1662629348E+03 -0.1678247696E+04 0.1900595249E+02 + 29 0.1662157773E+03 -0.1678859645E+04 0.1899347944E+02 + 29 0.1662530913E+03 -0.1678736341E+04 0.1899946555E+02 + 29 0.1662468617E+03 -0.1678887117E+04 0.1899751086E+02 + 29 0.1661902931E+03 -0.1678625010E+04 0.1900252713E+02 + 29 0.1662578179E+03 -0.1678582938E+04 0.1899958335E+02 + 29 0.1661825150E+03 -0.1678555519E+04 0.1899948199E+02 + 29 0.1662489971E+03 -0.1678350925E+04 0.1900385735E+02 + 29 0.1662338001E+03 -0.1679024054E+04 0.1899515306E+02 + 29 0.1661743340E+03 -0.1678558221E+04 0.1900086502E+02 + 29 0.1662363646E+03 -0.1678634431E+04 0.1900039938E+02 + 29 0.1661712227E+03 -0.1678437648E+04 0.1900215186E+02 + 29 0.1662368821E+03 -0.1678656848E+04 0.1899765646E+02 + 29 0.1661885959E+03 -0.1679008600E+04 0.1899445760E+02 + 29 0.1662232842E+03 -0.1678512437E+04 0.1900037894E+02 + 29 0.1662392301E+03 -0.1679074027E+04 0.1899466529E+02 + 29 0.1662693370E+03 -0.1678359511E+04 0.1900201012E+02 + 29 0.1661968157E+03 -0.1678677027E+04 0.1899767291E+02 + 29 0.1662262662E+03 -0.1678866054E+04 0.1899452815E+02 + 29 0.1662635573E+03 -0.1678222778E+04 0.1900442362E+02 + 29 0.1661804644E+03 -0.1678570161E+04 0.1899745105E+02 + 29 0.1662920172E+03 -0.1678532798E+04 0.1899985617E+02 + 29 0.1662935304E+03 -0.1678100955E+04 0.1900712516E+02 + 29 0.1662397834E+03 -0.1678384165E+04 0.1899861509E+02 + 29 0.1662384894E+03 -0.1678336794E+04 0.1900167014E+02 + 29 0.1662788377E+03 -0.1678039249E+04 0.1900327086E+02 + 29 0.1661892193E+03 -0.1678479942E+04 0.1900202211E+02 + 29 0.1662673816E+03 -0.1678141566E+04 0.1900691752E+02 + 29 0.1661778485E+03 -0.1678736989E+04 0.1899497079E+02 + 29 0.1661436938E+03 -0.1678921820E+04 0.1899484129E+02 + 29 0.1662620788E+03 -0.1678699922E+04 0.1899935445E+02 + 29 0.1661926250E+03 -0.1678838149E+04 0.1899854910E+02 + 29 0.1661799074E+03 -0.1678857091E+04 0.1899272799E+02 + 29 0.1662981067E+03 -0.1678419111E+04 0.1900245150E+02 + 29 0.1662195431E+03 -0.1678284613E+04 0.1900405558E+02 + 29 0.1661787108E+03 -0.1678751325E+04 0.1899651897E+02 + 29 0.1662533018E+03 -0.1678469510E+04 0.1899926098E+02 + 29 0.1662183391E+03 -0.1678449056E+04 0.1900221134E+02 + 29 0.1662182002E+03 -0.1678767535E+04 0.1899847587E+02 + 29 0.1662259090E+03 -0.1678577021E+04 0.1899884364E+02 + 29 0.1662793049E+03 -0.1678234515E+04 0.1900307472E+02 + 29 0.1661455833E+03 -0.1678977160E+04 0.1899356190E+02 + 29 0.1661933572E+03 -0.1678209412E+04 0.1900457973E+02 + 29 0.1662596057E+03 -0.1678308901E+04 0.1899930080E+02 + 29 0.1663339039E+03 -0.1678321863E+04 0.1900128628E+02 + 29 0.1662679622E+03 -0.1678170860E+04 0.1900334837E+02 + 29 0.1662666572E+03 -0.1678435724E+04 0.1899832241E+02 + 29 0.1663722176E+03 -0.1677990243E+04 0.1900219720E+02 + 29 0.1662269294E+03 -0.1678281362E+04 0.1900108847E+02 + 29 0.1662599718E+03 -0.1678112410E+04 0.1900255791E+02 + 29 0.1661871007E+03 -0.1678444445E+04 0.1899983216E+02 + 29 0.1662418408E+03 -0.1678334905E+04 0.1899990354E+02 + 29 0.1663480152E+03 -0.1678357003E+04 0.1900030305E+02 + 29 0.1662288651E+03 -0.1678062900E+04 0.1900312516E+02 + 29 0.1662479164E+03 -0.1678379810E+04 0.1899953878E+02 + 29 0.1662701762E+03 -0.1678629950E+04 0.1899547659E+02 + 29 0.1662215323E+03 -0.1678128183E+04 0.1900515675E+02 + 29 0.1661700620E+03 -0.1678787445E+04 0.1899527412E+02 + 29 0.1662466154E+03 -0.1678224809E+04 0.1899981442E+02 + 29 0.1661804659E+03 -0.1678803801E+04 0.1899557529E+02 + 29 0.1662678135E+03 -0.1677948831E+04 0.1900685278E+02 + 29 0.1662418806E+03 -0.1678312035E+04 0.1899975267E+02 + 29 0.1662957449E+03 -0.1677936147E+04 0.1900236960E+02 + 29 0.1662200726E+03 -0.1678142184E+04 0.1900442403E+02 + 29 0.1662380867E+03 -0.1678722654E+04 0.1899845570E+02 + 29 0.1662123657E+03 -0.1678512714E+04 0.1899933257E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8600000000E+02, Etot,Ep,Ek (eV) = -0.3576677443E+06 -0.3576771605E+06 0.9416191312E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8600000000E+02 0.10118E+04 0.50000E+03 0.53903E+03 0.10000E+03 0.46357E+05 + TOTAL MOMENTUM + 0.23902E+01 -0.22125E+01 0.10071E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8282023922E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.719065E+03 -0.282124E+00 0.214272E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.282101E+00 0.721058E+03 -0.203114E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.213849E-01 -0.203075E+00 0.720348E+03 + Pressure Internal(Hartree/bohr^3) + -0.4581086725E-02 0.1797310342E-05 -0.1363754939E-06 + 0.1797310342E-05 -0.4593784779E-02 0.1293893324E-05 + -0.1363754939E-06 0.1293893324E-05 -0.4589259213E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001914174370807 0.996790708442937 0.990482749480477 1 1 1 + 29 0.156952117749312 0.159214160321844 0.982406824436390 1 1 1 + 29 0.159095551484612 0.985892531668883 0.246082297660813 1 1 1 + 29 0.002737318826502 0.168512372189827 0.259548102963769 1 1 1 + 29 0.968733740531023 0.000810794422957 0.474389840870148 1 1 1 + 29 0.166510856963058 0.147180200048846 0.513127289675126 1 1 1 + 29 0.180008704205055 0.991725592074761 0.749201676070263 1 1 1 + 29 0.994455311997818 0.152763260984236 0.734984676568335 1 1 1 + 29 0.987769381147620 0.317593958150791 0.023365290618087 1 1 1 + 29 0.151074117992690 0.477330526051419 0.021560996434689 1 1 1 + 29 0.165067166906247 0.337202058184164 0.297070443126095 1 1 1 + 29 0.009846166985152 0.514558457267568 0.276853497036964 1 1 1 + 29 0.997485142580176 0.331581582862920 0.504156328725558 1 1 1 + 29 0.169001278224556 0.503714033186822 0.537805732022208 1 1 1 + 29 0.189970996100076 0.320354939726023 0.740860377739659 1 1 1 + 29 0.994765876317748 0.491465876017410 0.774779885208093 1 1 1 + 29 0.990253314445516 0.680186826274737 0.005412681018587 1 1 1 + 29 0.166304946268409 0.831315457717565 0.994708917969707 1 1 1 + 29 0.177262872213304 0.669756504629176 0.286851669488460 1 1 1 + 29 0.005590184722399 0.816830928732195 0.268878259358630 1 1 1 + 29 0.999058727128150 0.660546616260636 0.534245981938253 1 1 1 + 29 0.185441854921365 0.825839984080800 0.526527836289234 1 1 1 + 29 0.161386221513592 0.648502629070320 0.786008440664240 1 1 1 + 29 0.004678511969429 0.850479364960631 0.729087489646048 1 1 1 + 29 0.329487999624789 0.012038271576335 0.019620432622056 1 1 1 + 29 0.504157651322982 0.160572290784940 0.970650880810265 1 1 1 + 29 0.502654119009698 0.008973731827583 0.247864437986872 1 1 1 + 29 0.327826696497777 0.163070410279034 0.273124188813608 1 1 1 + 29 0.350280685536689 0.006555345288352 0.494136711434028 1 1 1 + 29 0.512803507102948 0.180137848849092 0.502938088899435 1 1 1 + 29 0.518747048697906 0.005528327310473 0.717045023243705 1 1 1 + 29 0.345520323002857 0.159517367319072 0.737009317074518 1 1 1 + 29 0.326680686990956 0.311539697923484 0.023424343805098 1 1 1 + 29 0.499169959080956 0.503375884402245 0.020877594049555 1 1 1 + 29 0.503852354061364 0.322741175867181 0.228401973412779 1 1 1 + 29 0.329864808887109 0.499404083855921 0.257056881057668 1 1 1 + 29 0.352646530488289 0.328038536785323 0.508266499982010 1 1 1 + 29 0.501690452806803 0.501251005838341 0.509354278901105 1 1 1 + 29 0.499995717495856 0.337842044955639 0.783026709103121 1 1 1 + 29 0.325756347204787 0.496588220193692 0.823538107361103 1 1 1 + 29 0.331323885123936 0.675180441706470 0.038407106676592 1 1 1 + 29 0.511721578288694 0.826621081523090 0.020945495798213 1 1 1 + 29 0.499390948480295 0.666649074580133 0.286726376825551 1 1 1 + 29 0.337401521791533 0.845191862373157 0.255403652685863 1 1 1 + 29 0.333346914212341 0.653403948793611 0.556217179529661 1 1 1 + 29 0.504980649980379 0.827012773747008 0.506082351858590 1 1 1 + 29 0.500975330976671 0.659553923743448 0.786289546706774 1 1 1 + 29 0.350637239937353 0.837153710823119 0.780121095003285 1 1 1 + 29 0.665021344162583 0.000218950079600 0.978292283981802 1 1 1 + 29 0.839583870527630 0.156976677567776 0.984355590651513 1 1 1 + 29 0.817788439785964 0.011902376121553 0.240268328394261 1 1 1 + 29 0.658511256154878 0.165116223843654 0.223700344151631 1 1 1 + 29 0.676249431951157 0.008977283566036 0.487772307541376 1 1 1 + 29 0.825241275157203 0.183198177779238 0.502228952753693 1 1 1 + 29 0.826738315059631 0.998059085797738 0.740838031732497 1 1 1 + 29 0.681628593982485 0.177630822749206 0.741519774021591 1 1 1 + 29 0.681282934461687 0.345092959831720 0.995144093815811 1 1 1 + 29 0.848755121621697 0.497287109315715 0.036478643560227 1 1 1 + 29 0.818611841981643 0.321301902238437 0.262016467280915 1 1 1 + 29 0.667003498393511 0.503693186191728 0.245087952150123 1 1 1 + 29 0.666450916294300 0.350953450770888 0.506684598715540 1 1 1 + 29 0.832800863575925 0.493933589898665 0.472308471143068 1 1 1 + 29 0.833654607573072 0.339252631926754 0.755342723608627 1 1 1 + 29 0.674885606993899 0.511108811282649 0.751716236073771 1 1 1 + 29 0.670360980878689 0.663787218238199 0.002269814960773 1 1 1 + 29 0.824354439810980 0.847702872316145 0.009791987545225 1 1 1 + 29 0.828066519758422 0.667365174284329 0.239976786485048 1 1 1 + 29 0.670264655672321 0.831627641789224 0.268628877693764 1 1 1 + 29 0.669324973780589 0.662290157463677 0.497050195326861 1 1 1 + 29 0.823606368935466 0.822483245846942 0.502568205470524 1 1 1 + 29 0.840629649422828 0.674138129155583 0.760581775727040 1 1 1 + 29 0.660304993158774 0.815833471366925 0.742537508118752 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001914174370805 -0.003209291557062 -0.009517250519523 1 1 1 + 29 0.156952117749311 0.159214160321845 -0.017593175563609 1 1 1 + 29 0.159095551484612 -0.014107468331117 0.246082297660813 1 1 1 + 29 0.002737318826502 0.168512372189827 0.259548102963769 1 1 1 + 29 -0.031266259468977 0.000810794422956 0.474389840870147 1 1 1 + 29 0.166510856963058 0.147180200048846 0.513127289675127 1 1 1 + 29 0.180008704205054 -0.008274407925240 0.749201676070264 1 1 1 + 29 -0.005544688002182 0.152763260984237 0.734984676568336 1 1 1 + 29 -0.012230618852380 0.317593958150791 0.023365290618087 1 1 1 + 29 0.151074117992690 0.477330526051420 0.021560996434690 1 1 1 + 29 0.165067166906246 0.337202058184164 0.297070443126096 1 1 1 + 29 0.009846166985153 0.514558457267568 0.276853497036965 1 1 1 + 29 -0.002514857419825 0.331581582862920 0.504156328725558 1 1 1 + 29 0.169001278224556 0.503714033186821 0.537805732022208 1 1 1 + 29 0.189970996100077 0.320354939726023 0.740860377739659 1 1 1 + 29 -0.005234123682251 0.491465876017409 0.774779885208095 1 1 1 + 29 -0.009746685554484 0.680186826274736 0.005412681018588 1 1 1 + 29 0.166304946268409 0.831315457717564 -0.005291082030293 1 1 1 + 29 0.177262872213303 0.669756504629176 0.286851669488460 1 1 1 + 29 0.005590184722399 0.816830928732195 0.268878259358630 1 1 1 + 29 -0.000941272871849 0.660546616260636 0.534245981938253 1 1 1 + 29 0.185441854921365 0.825839984080799 0.526527836289234 1 1 1 + 29 0.161386221513592 0.648502629070320 0.786008440664240 1 1 1 + 29 0.004678511969429 0.850479364960631 0.729087489646047 1 1 1 + 29 0.329487999624788 0.012038271576336 0.019620432622056 1 1 1 + 29 0.504157651322983 0.160572290784940 -0.029349119189736 1 1 1 + 29 0.502654119009697 0.008973731827582 0.247864437986873 1 1 1 + 29 0.327826696497777 0.163070410279034 0.273124188813608 1 1 1 + 29 0.350280685536689 0.006555345288353 0.494136711434028 1 1 1 + 29 0.512803507102949 0.180137848849093 0.502938088899436 1 1 1 + 29 0.518747048697906 0.005528327310473 0.717045023243706 1 1 1 + 29 0.345520323002857 0.159517367319072 0.737009317074518 1 1 1 + 29 0.326680686990956 0.311539697923484 0.023424343805098 1 1 1 + 29 0.499169959080956 0.503375884402244 0.020877594049555 1 1 1 + 29 0.503852354061363 0.322741175867181 0.228401973412779 1 1 1 + 29 0.329864808887109 0.499404083855921 0.257056881057667 1 1 1 + 29 0.352646530488289 0.328038536785323 0.508266499982010 1 1 1 + 29 0.501690452806803 0.501251005838340 0.509354278901105 1 1 1 + 29 0.499995717495855 0.337842044955640 0.783026709103121 1 1 1 + 29 0.325756347204787 0.496588220193692 0.823538107361103 1 1 1 + 29 0.331323885123935 0.675180441706471 0.038407106676592 1 1 1 + 29 0.511721578288694 0.826621081523090 0.020945495798213 1 1 1 + 29 0.499390948480295 0.666649074580133 0.286726376825552 1 1 1 + 29 0.337401521791534 0.845191862373158 0.255403652685863 1 1 1 + 29 0.333346914212341 0.653403948793610 0.556217179529661 1 1 1 + 29 0.504980649980379 0.827012773747008 0.506082351858590 1 1 1 + 29 0.500975330976671 0.659553923743448 0.786289546706773 1 1 1 + 29 0.350637239937353 0.837153710823119 0.780121095003285 1 1 1 + 29 0.665021344162583 0.000218950079599 -0.021707716018199 1 1 1 + 29 0.839583870527630 0.156976677567776 -0.015644409348486 1 1 1 + 29 0.817788439785964 0.011902376121553 0.240268328394261 1 1 1 + 29 0.658511256154879 0.165116223843653 0.223700344151631 1 1 1 + 29 0.676249431951156 0.008977283566035 0.487772307541377 1 1 1 + 29 0.825241275157204 0.183198177779237 0.502228952753693 1 1 1 + 29 0.826738315059632 -0.001940914202262 0.740838031732497 1 1 1 + 29 0.681628593982485 0.177630822749207 0.741519774021591 1 1 1 + 29 0.681282934461688 0.345092959831721 -0.004855906184189 1 1 1 + 29 0.848755121621697 0.497287109315715 0.036478643560226 1 1 1 + 29 0.818611841981644 0.321301902238438 0.262016467280914 1 1 1 + 29 0.667003498393510 0.503693186191728 0.245087952150123 1 1 1 + 29 0.666450916294300 0.350953450770887 0.506684598715539 1 1 1 + 29 0.832800863575924 0.493933589898663 0.472308471143068 1 1 1 + 29 0.833654607573072 0.339252631926754 0.755342723608628 1 1 1 + 29 0.674885606993899 0.511108811282650 0.751716236073771 1 1 1 + 29 0.670360980878688 0.663787218238199 0.002269814960775 1 1 1 + 29 0.824354439810980 0.847702872316143 0.009791987545224 1 1 1 + 29 0.828066519758422 0.667365174284329 0.239976786485049 1 1 1 + 29 0.670264655672319 0.831627641789224 0.268628877693764 1 1 1 + 29 0.669324973780589 0.662290157463676 0.497050195326861 1 1 1 + 29 0.823606368935465 0.822483245846943 0.502568205470524 1 1 1 + 29 0.840629649422828 0.674138129155583 0.760581775727040 1 1 1 + 29 0.660304993158774 0.815833471366925 0.742537508118751 1 1 1 + Force (-force, eV/Angstrom) + 29 0.248891219578836 0.225269214954743 -0.526284950324502 + 29 -0.202238804704068 -0.313130848133958 -0.622984578173677 + 29 0.099492472958902 -0.647441646141075 -0.684370130199390 + 29 0.024347289306175 0.473521337151429 0.099317125428772 + 29 -1.102379568834883 0.204149239610275 -0.338202507052461 + 29 0.316538570468293 -0.342851284422850 0.535142676019329 + 29 0.093276731858454 -0.360405269669698 -0.146569940918021 + 29 -0.311648694877738 -0.510569783441623 -0.074374274632191 + 29 -0.628990280368934 -0.582993965713025 0.574912656631207 + 29 -0.234885619190136 -0.252667872628128 -0.148765888997118 + 29 -0.461411760779607 0.426141473383147 0.719313049942542 + 29 -0.053973914296783 0.352650932688982 0.304899121964931 + 29 -0.130904895350679 -0.246481935996628 -0.550686608219794 + 29 -0.075884476061095 0.632322835388770 0.452578796538914 + 29 1.196876007531295 -0.271548075648184 -0.304153361029138 + 29 -0.107113735652888 -0.034798358247423 0.378413475694731 + 29 -0.580880824609607 0.375231242133198 0.058163358708603 + 29 0.041163805528009 0.000911136895383 -0.358518608631952 + 29 0.071884898432237 0.122100737253788 0.351458118368414 + 29 0.326109510120721 -0.512089180457857 -0.130133596249097 + 29 -0.266582007730200 -0.318601741342981 0.504809597889363 + 29 0.188056369100274 -0.282516850595566 0.257318867521894 + 29 -0.069817742657871 -0.963079086433334 -0.070304905811406 + 29 0.347174084042877 0.708052889977583 -0.458703048560362 + 29 -0.307392493778326 0.374809880762369 0.661899742180039 + 29 -0.076236042650056 0.103400889763848 -0.836337583238681 + 29 -0.322598891851892 0.452818669709072 0.116877538148770 + 29 0.033413054957690 -0.310010592349616 0.488954499089217 + 29 0.608985220485219 0.913145256610200 -0.480934899168193 + 29 -0.308410562574983 0.272463624424779 0.323788670569061 + 29 0.369863271356539 0.454424368199950 -0.927434264060769 + 29 0.347296752497168 0.070222934832543 -0.642880110957469 + 29 0.197262440408038 -0.364876487277101 0.228729470589598 + 29 -0.305848612933315 0.052913095842576 -0.329263295736376 + 29 0.031651911083322 -0.518370513238146 -0.546022431579305 + 29 -0.130782381347767 0.393560147973619 -0.348329478656037 + 29 0.493226705562982 -0.831595479604715 0.287206072786358 + 29 0.187578935696003 0.239724126732557 -0.304773058779530 + 29 -0.095619102521967 -0.417218269128712 0.853182826564630 + 29 -0.372508485569281 0.014583275625833 1.223629321993025 + 29 -0.224971231746201 0.269728892649828 0.643865528064903 + 29 0.253449343112649 -0.483459317978817 -0.052075252978377 + 29 0.555593533600598 0.081109830599272 1.153900181038326 + 29 -0.077254745912123 0.478799913391552 -0.231366115350558 + 29 -0.358059645672564 -0.327841900219495 0.628160904464817 + 29 0.626384945856571 -0.350668122310941 -0.095575761384748 + 29 0.448954889625981 0.029105948357975 0.821285402412655 + 29 0.103738833243920 -0.053546916869395 0.400141663993771 + 29 0.315162306697962 0.131084111665333 -0.305179161153885 + 29 0.478079611408260 -0.402476100624345 -0.516114000344689 + 29 -0.771683468447955 0.290734674414474 0.220444492121141 + 29 -0.403313295062026 -0.313745706997004 -0.256820381874254 + 29 0.371810286687915 0.256365075836120 -0.188200741043192 + 29 -0.327319684006077 0.920343121212264 0.215121868520929 + 29 0.020413177312086 0.430896813712394 -0.015861234159153 + 29 1.091609998178355 0.204321555699405 -0.515849172436310 + 29 0.615732726416498 0.450724708914469 -0.113165137002368 + 29 0.277302391457071 0.005047698158768 0.786868124755812 + 29 -0.705058018852104 -0.319264221071142 0.863150489798154 + 29 0.430859513879966 0.306249058040069 -0.238484616634943 + 29 0.568247082383495 0.608228528430969 -0.139420390342833 + 29 -0.280608249081273 -0.649540231178107 -1.214400472187533 + 29 -0.448896692839437 -0.157517141234467 0.114324501725033 + 29 -0.041113145811752 0.433032342339433 -0.200112490634040 + 29 -0.279060549962277 -0.128616568623523 -0.381958485370051 + 29 -0.393966060451868 0.775897447570049 0.334937027351515 + 29 -0.424024046108723 -0.421760275049555 -0.759284989170540 + 29 0.474911443857815 -0.262656809169141 0.757830811118360 + 29 -0.149720183439657 0.478418584953334 -0.418615667324323 + 29 -0.836872083149855 -0.443577929667248 -0.003755018992018 + 29 0.401543272064153 0.334797289898743 -0.169148618710372 + 29 -0.356322498168690 -0.962123049018477 -0.645335640698898 + Velocity (bohr/fs) + 29 0.004960623639728 -0.001590261477534 -0.007063407812536 + 29 0.006049404483893 -0.018666802134805 0.002281492346208 + 29 0.002907537811524 0.005168745664714 0.005224454362913 + 29 -0.008969941511929 -0.000207707923740 -0.003567633508778 + 29 -0.002777613421445 0.002655126218099 -0.000685507299008 + 29 0.003825980582443 -0.004578973529685 0.008028755687047 + 29 0.002491532838982 0.004210807808501 0.013197166873734 + 29 -0.012336736043419 -0.008469962758015 0.006171753298741 + 29 -0.005987480518072 0.008835786741173 0.000596170727524 + 29 0.007389948755351 -0.001623223715660 -0.004670477378645 + 29 -0.005457107796991 0.000376129578914 0.000592411032928 + 29 0.001951665041271 -0.001356037539287 0.006561597368285 + 29 -0.004346274647469 -0.001496286027847 -0.000907004332428 + 29 0.009479528177515 0.003309576849783 -0.000189784136357 + 29 -0.007103071364530 -0.013544363802456 0.005104299200226 + 29 0.007766538971122 0.005685414126655 0.006316586002672 + 29 -0.000618703330875 -0.004035259007113 0.009491084200059 + 29 0.006658298331319 0.006566514018345 0.001268133476775 + 29 -0.000597020022224 0.001523827508743 0.001284201668569 + 29 0.010070829200448 -0.005890323153897 -0.000430267810578 + 29 0.002554713568306 0.004850129320319 0.004877600203291 + 29 -0.001184857738266 -0.003308097088685 0.015977784461583 + 29 0.013570537370430 0.001068322078921 0.008720282459827 + 29 0.005755236332456 -0.006326814056484 0.007345329039601 + 29 -0.008769857148029 -0.006056230809836 -0.003613924374829 + 29 -0.005673764041037 0.003898772740006 0.008128560928334 + 29 -0.007075966649835 0.010091396441568 0.009719093839787 + 29 0.007418407008450 -0.000317098530601 -0.006381015107676 + 29 0.002208841229154 -0.008854582966882 0.001457511375371 + 29 -0.001868470019346 0.001507457354830 0.007997529971558 + 29 -0.000178519193887 0.013784130673476 0.005417885271239 + 29 -0.001071886186584 0.007111993087445 -0.004834434455708 + 29 0.000902048260115 0.000760698519925 -0.001565583875422 + 29 -0.002297667291516 0.013670544110307 0.000147565212837 + 29 -0.004371274301296 -0.004345459800134 0.010344362401359 + 29 -0.001270315052480 -0.006506258182138 -0.002122990803679 + 29 0.001884334207551 -0.011883506346386 0.007802401448601 + 29 0.012160440751441 0.014578956790825 0.000284037644195 + 29 -0.005422216504229 -0.000549032732305 -0.000513763023285 + 29 -0.010824053195938 0.005557723845035 0.013147529807228 + 29 -0.011208627147925 -0.006766805040777 -0.000968465257510 + 29 0.002376884227868 -0.000945289054804 -0.000242857200425 + 29 0.002976737356403 -0.000894395649001 0.003426914721290 + 29 0.004287056744302 -0.001291552643575 -0.009816183458376 + 29 -0.008644453400938 0.003652875163906 0.011966173133679 + 29 0.005610032397548 -0.012749668278642 0.005511618892629 + 29 0.009610268763042 0.002507172575568 0.001915240759947 + 29 -0.004222251610819 0.003019400931300 0.005986086402864 + 29 0.005189744152957 -0.004022936440716 0.003369810971012 + 29 0.000357064762051 0.003856811194345 -0.014523413914487 + 29 0.005298497462942 0.000438530253699 0.009547416674154 + 29 0.012984036151688 0.002823900986464 -0.009885067293910 + 29 -0.004940271048615 -0.002882219607883 0.002280335374665 + 29 0.004224905158385 0.004418550381274 -0.001714470803965 + 29 0.009640956510060 0.009877782261095 0.002768946214484 + 29 -0.002134383953832 -0.009999280845015 -0.010534971414215 + 29 -0.003475971355980 0.014748845384512 0.000463372305943 + 29 -0.005317961347711 -0.002687192192515 0.004758158460181 + 29 0.007924041216828 0.002321738295068 0.003594959600837 + 29 0.010405219649019 -0.008431579778015 0.009606665888897 + 29 0.004562271661289 -0.000572071125487 -0.009036996948015 + 29 -0.005892858758719 0.002002559082213 0.003210206136474 + 29 0.000241418153313 -0.003445793652278 -0.003263998016189 + 29 0.007885510990179 -0.007192841830051 0.013262134388838 + 29 -0.008815280340314 0.000162350504776 0.014884524216488 + 29 -0.006078664536869 0.001085199372443 -0.010235392941683 + 29 0.002563042863934 -0.009685456019757 0.003715755954623 + 29 0.005522764695730 -0.009354374099732 -0.004805720809691 + 29 -0.009358638718402 0.004286300216058 0.006122830115377 + 29 -0.012837205197540 0.006654134628252 0.004696401356563 + 29 0.008421070550824 -0.002308349126275 -0.006409038733227 + 29 -0.003692726426732 -0.016875559668624 -0.012002449105474 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459084E+06 + 29 0.1662216882E+03 -0.1678666020E+04 0.1899688198E+02 + 29 0.1662149204E+03 -0.1678898085E+04 0.1899724405E+02 + 29 0.1661736086E+03 -0.1678830814E+04 0.1899817306E+02 + 29 0.1661693509E+03 -0.1678499337E+04 0.1900272154E+02 + 29 0.1662393880E+03 -0.1678535980E+04 0.1900329370E+02 + 29 0.1661828322E+03 -0.1678447071E+04 0.1900163600E+02 + 29 0.1662709562E+03 -0.1678218717E+04 0.1900602401E+02 + 29 0.1662222651E+03 -0.1678860801E+04 0.1899380399E+02 + 29 0.1662487892E+03 -0.1678724265E+04 0.1899926603E+02 + 29 0.1662528565E+03 -0.1678878274E+04 0.1899801091E+02 + 29 0.1661878334E+03 -0.1678633850E+04 0.1900243781E+02 + 29 0.1662533371E+03 -0.1678586269E+04 0.1899931815E+02 + 29 0.1661829420E+03 -0.1678552788E+04 0.1899941476E+02 + 29 0.1662452663E+03 -0.1678361789E+04 0.1900372071E+02 + 29 0.1662298078E+03 -0.1679013599E+04 0.1899487760E+02 + 29 0.1661697374E+03 -0.1678578388E+04 0.1900079015E+02 + 29 0.1662321289E+03 -0.1678622799E+04 0.1900016543E+02 + 29 0.1661748329E+03 -0.1678417818E+04 0.1900212145E+02 + 29 0.1662380852E+03 -0.1678650153E+04 0.1899767957E+02 + 29 0.1661890880E+03 -0.1679037934E+04 0.1899451190E+02 + 29 0.1662250681E+03 -0.1678541843E+04 0.1900061748E+02 + 29 0.1662379350E+03 -0.1679044424E+04 0.1899442711E+02 + 29 0.1662746142E+03 -0.1678354513E+04 0.1900226335E+02 + 29 0.1661962722E+03 -0.1678698065E+04 0.1899770369E+02 + 29 0.1662319230E+03 -0.1678841668E+04 0.1899479856E+02 + 29 0.1662602448E+03 -0.1678289303E+04 0.1900465998E+02 + 29 0.1661789300E+03 -0.1678575158E+04 0.1899726839E+02 + 29 0.1662888684E+03 -0.1678533413E+04 0.1899986409E+02 + 29 0.1662867401E+03 -0.1678080497E+04 0.1900676242E+02 + 29 0.1662498927E+03 -0.1678388225E+04 0.1899910903E+02 + 29 0.1662375948E+03 -0.1678400573E+04 0.1900186265E+02 + 29 0.1662875394E+03 -0.1677983822E+04 0.1900325991E+02 + 29 0.1661906112E+03 -0.1678467820E+04 0.1900205410E+02 + 29 0.1662623895E+03 -0.1678157900E+04 0.1900678872E+02 + 29 0.1661724021E+03 -0.1678727349E+04 0.1899478752E+02 + 29 0.1661413880E+03 -0.1678940769E+04 0.1899484862E+02 + 29 0.1662626573E+03 -0.1678695252E+04 0.1899938758E+02 + 29 0.1661889656E+03 -0.1678852807E+04 0.1899820761E+02 + 29 0.1661768931E+03 -0.1678863587E+04 0.1899249421E+02 + 29 0.1663095649E+03 -0.1678403960E+04 0.1900261136E+02 + 29 0.1662221548E+03 -0.1678293135E+04 0.1900425883E+02 + 29 0.1661781673E+03 -0.1678761796E+04 0.1899643742E+02 + 29 0.1662579052E+03 -0.1678458998E+04 0.1899934196E+02 + 29 0.1662139363E+03 -0.1678421991E+04 0.1900190041E+02 + 29 0.1662211137E+03 -0.1678772584E+04 0.1899859328E+02 + 29 0.1662280549E+03 -0.1678566359E+04 0.1899863403E+02 + 29 0.1662843772E+03 -0.1678232986E+04 0.1900320948E+02 + 29 0.1661448676E+03 -0.1678961414E+04 0.1899353482E+02 + 29 0.1661901000E+03 -0.1678228908E+04 0.1900466800E+02 + 29 0.1662617503E+03 -0.1678279840E+04 0.1899920105E+02 + 29 0.1663307953E+03 -0.1678343669E+04 0.1900136634E+02 + 29 0.1662623812E+03 -0.1678229004E+04 0.1900340633E+02 + 29 0.1662620943E+03 -0.1678465776E+04 0.1899827035E+02 + 29 0.1663815313E+03 -0.1678001609E+04 0.1900244293E+02 + 29 0.1662347126E+03 -0.1678253131E+04 0.1900119238E+02 + 29 0.1662603213E+03 -0.1678146150E+04 0.1900258512E+02 + 29 0.1661847108E+03 -0.1678420557E+04 0.1899964460E+02 + 29 0.1662481968E+03 -0.1678318918E+04 0.1900004456E+02 + 29 0.1663547631E+03 -0.1678312721E+04 0.1900032482E+02 + 29 0.1662362944E+03 -0.1678107771E+04 0.1900362629E+02 + 29 0.1662491777E+03 -0.1678366513E+04 0.1899944939E+02 + 29 0.1662741427E+03 -0.1678618592E+04 0.1899542643E+02 + 29 0.1662181818E+03 -0.1678131440E+04 0.1900505816E+02 + 29 0.1661661775E+03 -0.1678814735E+04 0.1899537261E+02 + 29 0.1662465754E+03 -0.1678240345E+04 0.1899981614E+02 + 29 0.1661775165E+03 -0.1678810175E+04 0.1899542881E+02 + 29 0.1662689700E+03 -0.1677991735E+04 0.1900700264E+02 + 29 0.1662423796E+03 -0.1678292423E+04 0.1899965570E+02 + 29 0.1663069309E+03 -0.1677906615E+04 0.1900267760E+02 + 29 0.1662198405E+03 -0.1678152613E+04 0.1900428844E+02 + 29 0.1662364526E+03 -0.1678714027E+04 0.1899830826E+02 + 29 0.1662231281E+03 -0.1678403950E+04 0.1899892609E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8700000000E+02, Etot,Ep,Ek (eV) = -0.3576691788E+06 -0.3576770916E+06 0.7912867578E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8700000000E+02 0.85023E+03 0.50000E+03 0.54261E+03 0.10000E+03 0.47207E+05 + TOTAL MOMENTUM + 0.21995E+01 -0.20363E+01 0.92688E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9146186504E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718920E+03 -0.142970E+00 0.227422E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.142951E+00 0.720966E+03 -0.170991E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.227610E-01 -0.171003E+00 0.720209E+03 + Pressure Internal(Hartree/bohr^3) + -0.4580162467E-02 0.9107889844E-06 -0.1449480467E-06 + 0.9107889844E-06 -0.4593196857E-02 0.1089404371E-05 + -0.1449480467E-06 0.1089404371E-05 -0.4588377621E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002144062012020 0.996714879980240 0.989993547431163 1 1 1 + 29 0.157235996512452 0.158344737541241 0.982573149644128 1 1 1 + 29 0.159230618190165 0.986138400877562 0.246455390384487 1 1 1 + 29 0.002318314247838 0.168499364626073 0.259297186061895 1 1 1 + 29 0.968611748718776 0.000933343890438 0.474345373283902 1 1 1 + 29 0.166687291865448 0.146968789443457 0.513684011512829 1 1 1 + 29 0.180124389782526 0.991924726337226 0.750127537529998 1 1 1 + 29 0.993881449311263 0.152371340044661 0.735417723678739 1 1 1 + 29 0.987494202555743 0.318010602530098 0.023401019854155 1 1 1 + 29 0.151420819073216 0.477256498372825 0.021235437182960 1 1 1 + 29 0.164815582001535 0.337216642904560 0.297104395398221 1 1 1 + 29 0.009937673466716 0.514492675286371 0.277309873067560 1 1 1 + 29 0.997283116296545 0.331513439071112 0.504098574866772 1 1 1 + 29 0.169444437137084 0.503864148848554 0.537787695576800 1 1 1 + 29 0.189630967688381 0.319724408918719 0.741221069322023 1 1 1 + 29 0.995129268677030 0.491731588841928 0.775218330132541 1 1 1 + 29 0.990228484543971 0.679995785325152 0.006076823648822 1 1 1 + 29 0.166615555244348 0.831622062290245 0.994801495677095 1 1 1 + 29 0.177234493151638 0.669826803612075 0.286937930476651 1 1 1 + 29 0.006058144124651 0.816559469797720 0.268849487635987 1 1 1 + 29 0.999179877555012 0.660775310301587 0.534582315874913 1 1 1 + 29 0.185385216067471 0.825687493018960 0.527644217609631 1 1 1 + 29 0.162020359959749 0.648559242482936 0.786619943234785 1 1 1 + 29 0.004944815731051 0.850178998380820 0.729606762219904 1 1 1 + 29 0.329080655852206 0.011752868119222 0.019360376410772 1 1 1 + 29 0.503893258401588 0.160753614016212 0.971228969126388 1 1 1 + 29 0.502325974511426 0.009441766116309 0.248543934880018 1 1 1 + 29 0.328172851472661 0.163057770362304 0.272672139357496 1 1 1 + 29 0.350379567519240 0.006135516109960 0.494243836299143 1 1 1 + 29 0.512718417650493 0.180206332701072 0.503494839157121 1 1 1 + 29 0.518736128424167 0.006168775611925 0.717434211653365 1 1 1 + 29 0.345467846346881 0.159848957643284 0.736677453737181 1 1 1 + 29 0.326721427928203 0.311577767110257 0.023312293250766 1 1 1 + 29 0.499064811171193 0.504013834812951 0.020891380876111 1 1 1 + 29 0.503648024495784 0.322541895297012 0.229132212564553 1 1 1 + 29 0.329806407856968 0.499097536193110 0.256911838768495 1 1 1 + 29 0.352731069167072 0.327489470264620 0.508809966970992 1 1 1 + 29 0.502256950735874 0.501930067396816 0.509377367498393 1 1 1 + 29 0.499743205562065 0.337819324493210 0.782981782068355 1 1 1 + 29 0.325253541676873 0.496847625676272 0.824446129532008 1 1 1 + 29 0.330802091631798 0.674862593652083 0.038332526561181 1 1 1 + 29 0.511830791256986 0.826580321523923 0.020929032026532 1 1 1 + 29 0.499526059027486 0.666606745661432 0.286954301336032 1 1 1 + 29 0.337602237656933 0.845128209844778 0.254718555762908 1 1 1 + 29 0.332945779999680 0.653576803890030 0.557048701709694 1 1 1 + 29 0.505238222553337 0.826419902644921 0.506469385618160 1 1 1 + 29 0.501420926920011 0.659670788023513 0.786415080627030 1 1 1 + 29 0.350439364950339 0.837295070226625 0.780536164088528 1 1 1 + 29 0.665261467040442 0.000030190644338 0.978531503350838 1 1 1 + 29 0.839597202101287 0.157159576625602 0.983343785696523 1 1 1 + 29 0.818041235729005 0.011920820765587 0.240934715465830 1 1 1 + 29 0.659120339552131 0.165250273054103 0.223010689445387 1 1 1 + 29 0.676016157083866 0.008840912262112 0.487933994216832 1 1 1 + 29 0.825440836461879 0.183398062133062 0.502106616847328 1 1 1 + 29 0.827188338620606 0.998517298969835 0.741032134045033 1 1 1 + 29 0.681521304636396 0.177162497433041 0.740787315447584 1 1 1 + 29 0.681116327730971 0.345778479513883 0.995177734476096 1 1 1 + 29 0.848504871655787 0.497161600689849 0.036803655239205 1 1 1 + 29 0.818986767131117 0.321412542476920 0.262259209298900 1 1 1 + 29 0.667486339516507 0.503297349424678 0.245763299610910 1 1 1 + 29 0.666659971939171 0.350922488603958 0.506053111955897 1 1 1 + 29 0.832527668623997 0.494031634684566 0.472546042498536 1 1 1 + 29 0.833669017091602 0.339092837868549 0.755112915922873 1 1 1 + 29 0.675254093304708 0.510769929058898 0.752647209080787 1 1 1 + 29 0.669951318168425 0.663795697678805 0.003316325748955 1 1 1 + 29 0.824073361170784 0.847748121562812 0.009071593220310 1 1 1 + 29 0.828189159333681 0.666915877574492 0.240244995758827 1 1 1 + 29 0.670519211963877 0.831192692484810 0.268284342895047 1 1 1 + 29 0.668889036130426 0.662486954878919 0.497483424286999 1 1 1 + 29 0.823012808126195 0.822797047851916 0.502897179186060 1 1 1 + 29 0.841020049326366 0.674028005551659 0.760134661885197 1 1 1 + 29 0.660135058322731 0.815052222513204 0.741703625211291 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002144062012018 -0.003285120019760 -0.010006452568837 1 1 1 + 29 0.157235996512451 0.158344737541241 -0.017426850355870 1 1 1 + 29 0.159230618190165 -0.013861599122439 0.246455390384487 1 1 1 + 29 0.002318314247839 0.168499364626073 0.259297186061895 1 1 1 + 29 -0.031388251281224 0.000933343890437 0.474345373283902 1 1 1 + 29 0.166687291865448 0.146968789443457 0.513684011512830 1 1 1 + 29 0.180124389782525 -0.008075273662775 0.750127537529999 1 1 1 + 29 -0.006118550688736 0.152371340044662 0.735417723678740 1 1 1 + 29 -0.012505797444257 0.318010602530099 0.023401019854156 1 1 1 + 29 0.151420819073216 0.477256498372826 0.021235437182960 1 1 1 + 29 0.164815582001535 0.337216642904560 0.297104395398221 1 1 1 + 29 0.009937673466717 0.514492675286371 0.277309873067561 1 1 1 + 29 -0.002716883703455 0.331513439071112 0.504098574866772 1 1 1 + 29 0.169444437137085 0.503864148848553 0.537787695576801 1 1 1 + 29 0.189630967688381 0.319724408918718 0.741221069322023 1 1 1 + 29 -0.004870731322970 0.491731588841927 0.775218330132543 1 1 1 + 29 -0.009771515456029 0.679995785325151 0.006076823648823 1 1 1 + 29 0.166615555244348 0.831622062290244 -0.005198504322906 1 1 1 + 29 0.177234493151638 0.669826803612075 0.286937930476651 1 1 1 + 29 0.006058144124651 0.816559469797720 0.268849487635986 1 1 1 + 29 -0.000820122444987 0.660775310301587 0.534582315874913 1 1 1 + 29 0.185385216067472 0.825687493018959 0.527644217609631 1 1 1 + 29 0.162020359959749 0.648559242482936 0.786619943234784 1 1 1 + 29 0.004944815731051 0.850178998380819 0.729606762219903 1 1 1 + 29 0.329080655852206 0.011752868119223 0.019360376410772 1 1 1 + 29 0.503893258401588 0.160753614016212 -0.028771030873612 1 1 1 + 29 0.502325974511425 0.009441766116308 0.248543934880018 1 1 1 + 29 0.328172851472661 0.163057770362304 0.272672139357496 1 1 1 + 29 0.350379567519240 0.006135516109960 0.494243836299143 1 1 1 + 29 0.512718417650494 0.180206332701072 0.503494839157121 1 1 1 + 29 0.518736128424167 0.006168775611925 0.717434211653366 1 1 1 + 29 0.345467846346881 0.159848957643284 0.736677453737182 1 1 1 + 29 0.326721427928204 0.311577767110257 0.023312293250766 1 1 1 + 29 0.499064811171194 0.504013834812951 0.020891380876111 1 1 1 + 29 0.503648024495783 0.322541895297012 0.229132212564553 1 1 1 + 29 0.329806407856968 0.499097536193110 0.256911838768495 1 1 1 + 29 0.352731069167072 0.327489470264619 0.508809966970992 1 1 1 + 29 0.502256950735874 0.501930067396815 0.509377367498394 1 1 1 + 29 0.499743205562065 0.337819324493210 0.782981782068355 1 1 1 + 29 0.325253541676873 0.496847625676272 0.824446129532008 1 1 1 + 29 0.330802091631797 0.674862593652083 0.038332526561181 1 1 1 + 29 0.511830791256986 0.826580321523923 0.020929032026532 1 1 1 + 29 0.499526059027486 0.666606745661431 0.286954301336033 1 1 1 + 29 0.337602237656934 0.845128209844779 0.254718555762908 1 1 1 + 29 0.332945779999680 0.653576803890029 0.557048701709694 1 1 1 + 29 0.505238222553337 0.826419902644922 0.506469385618160 1 1 1 + 29 0.501420926920011 0.659670788023513 0.786415080627030 1 1 1 + 29 0.350439364950338 0.837295070226624 0.780536164088528 1 1 1 + 29 0.665261467040441 0.000030190644337 -0.021468496649163 1 1 1 + 29 0.839597202101287 0.157159576625602 -0.016656214303477 1 1 1 + 29 0.818041235729005 0.011920820765587 0.240934715465830 1 1 1 + 29 0.659120339552131 0.165250273054102 0.223010689445387 1 1 1 + 29 0.676016157083866 0.008840912262111 0.487933994216833 1 1 1 + 29 0.825440836461880 0.183398062133062 0.502106616847328 1 1 1 + 29 0.827188338620608 -0.001482701030166 0.741032134045033 1 1 1 + 29 0.681521304636396 0.177162497433041 0.740787315447585 1 1 1 + 29 0.681116327730972 0.345778479513884 -0.004822265523904 1 1 1 + 29 0.848504871655787 0.497161600689849 0.036803655239204 1 1 1 + 29 0.818986767131118 0.321412542476921 0.262259209298899 1 1 1 + 29 0.667486339516506 0.503297349424679 0.245763299610910 1 1 1 + 29 0.666659971939171 0.350922488603957 0.506053111955897 1 1 1 + 29 0.832527668623996 0.494031634684565 0.472546042498535 1 1 1 + 29 0.833669017091602 0.339092837868549 0.755112915922874 1 1 1 + 29 0.675254093304708 0.510769929058899 0.752647209080788 1 1 1 + 29 0.669951318168424 0.663795697678805 0.003316325748956 1 1 1 + 29 0.824073361170784 0.847748121562810 0.009071593220309 1 1 1 + 29 0.828189159333681 0.666915877574492 0.240244995758827 1 1 1 + 29 0.670519211963875 0.831192692484810 0.268284342895047 1 1 1 + 29 0.668889036130426 0.662486954878919 0.497483424286999 1 1 1 + 29 0.823012808126194 0.822797047851917 0.502897179186060 1 1 1 + 29 0.841020049326366 0.674028005551659 0.760134661885197 1 1 1 + 29 0.660135058322732 0.815052222513204 0.741703625211291 1 1 1 + Force (-force, eV/Angstrom) + 29 0.280187080283580 0.235926046953058 -0.572550947693275 + 29 -0.154234757027825 -0.412805673812697 -0.640355077187477 + 29 0.112109171277093 -0.633569334224442 -0.683770043875822 + 29 -0.010546106980003 0.475028998394749 0.100486739044144 + 29 -1.129872550992161 0.237225009322453 -0.355123195497697 + 29 0.339229763908063 -0.345356375230133 0.579688818537603 + 29 0.099333011189537 -0.339517615819406 -0.076966260781157 + 29 -0.398462176999832 -0.560430062824662 -0.038224233279814 + 29 -0.673669910926185 -0.543713711098921 0.576188997482468 + 29 -0.182480105618713 -0.240039612416231 -0.201999925422788 + 29 -0.480573436587241 0.443356299313434 0.711412706321572 + 29 -0.054353348512814 0.347824966471806 0.314212078061612 + 29 -0.156560462584678 -0.252708466229810 -0.571029424318752 + 29 -0.044336691239896 0.661570630822937 0.430535973831306 + 29 1.195803422493025 -0.325192412697053 -0.294043100408711 + 29 -0.084675868951085 -0.013577848773783 0.391337407611892 + 29 -0.598718398074200 0.364762791171662 0.088335352785357 + 29 0.071319000509609 0.026001906541378 -0.381927408652831 + 29 0.052210800215367 0.126878055331360 0.337540770305606 + 29 0.360996133860733 -0.544340787129281 -0.156145267201214 + 29 -0.288287577755771 -0.298991168367579 0.518130710309688 + 29 0.176699276503350 -0.293504227150387 0.307526843449474 + 29 0.010224156472036 -0.977312572191372 -0.053153679603560 + 29 0.376341523524357 0.680098833596729 -0.440904192086887 + 29 -0.376828197133157 0.355705834195336 0.638915849850558 + 29 -0.091909640868502 0.120117445054547 -0.817886419776236 + 29 -0.367848698556030 0.478256758711385 0.159189400936354 + 29 0.073192391902545 -0.300475048807584 0.451332037110602 + 29 0.621733323684246 0.893662950078631 -0.489794779997605 + 29 -0.333404949189596 0.280993506149985 0.364222766923233 + 29 0.375994203787644 0.530084152540855 -0.918001173428382 + 29 0.336025812706250 0.118305184456365 -0.681418329108633 + 29 0.205482430627108 -0.355905065351676 0.222102246364140 + 29 -0.321854440399834 0.116332956821378 -0.359227867588275 + 29 0.010173491119818 -0.545964133069982 -0.513820324688502 + 29 -0.139274834315197 0.385023924430165 -0.369392242054603 + 29 0.512266521241170 -0.906579657698828 0.322104071116433 + 29 0.244864245113775 0.300697719501766 -0.324775565788673 + 29 -0.114079112999475 -0.439194014202949 0.834579814494036 + 29 -0.434176476260715 0.066772510198338 1.271464039821669 + 29 -0.278132033693870 0.235380065469277 0.617430175527505 + 29 0.265013216951584 -0.497708867017297 -0.055147194336101 + 29 0.582625911540998 0.084450314650545 1.192978844218336 + 29 -0.063147146471687 0.480382409445245 -0.285773533651093 + 29 -0.422549889341798 -0.317039067722210 0.651766978730350 + 29 0.682140201877537 -0.416726702473760 -0.094895162590649 + 29 0.500243978197767 0.045112566478329 0.833795590624660 + 29 0.057001691749012 -0.036749854096640 0.413913541343528 + 29 0.339606837263274 0.109005215137415 -0.297743692337868 + 29 0.493325026735696 -0.394435189539091 -0.598637343970703 + 29 -0.747551390212351 0.305018881954770 0.278681324509035 + 29 -0.358790128928027 -0.306642992596124 -0.284869144077541 + 29 0.358665698229443 0.247736035520131 -0.169956524005541 + 29 -0.298550612834525 0.957259298105919 0.212006108520117 + 29 0.060738462392816 0.495632613310116 0.010162662449649 + 29 1.084526761016880 0.143067166272342 -0.566523811406982 + 29 0.620390655643587 0.517814835050154 -0.118190927204721 + 29 0.249051899465111 -0.018819790843624 0.808292391598998 + 29 -0.689492231699256 -0.317358084542630 0.893280497856321 + 29 0.502090135650812 0.266906784774467 -0.199649803651771 + 29 0.597165443290210 0.623964422160273 -0.181814673196555 + 29 -0.320292270318763 -0.658177506710330 -1.239458451617576 + 29 -0.449190606299060 -0.177111239118706 0.099400594076955 + 29 -0.025761879961946 0.388586416961089 -0.161557911329451 + 29 -0.334489618646805 -0.119651440645450 -0.344101974118554 + 29 -0.421184307296039 0.797150222099971 0.309361052690040 + 29 -0.422511622568922 -0.479478117305019 -0.772996812048319 + 29 0.493210284285198 -0.300804444934768 0.748501453229268 + 29 -0.212919478324390 0.533753894299110 -0.394748612694660 + 29 -0.900111721863634 -0.430022813330460 0.014056065957051 + 29 0.443390310962360 0.335577112771247 -0.214359409209965 + 29 -0.373868036123828 -1.027916413967970 -0.733614661641182 + Velocity (bohr/fs) + 29 0.004493234718591 -0.001527326550259 -0.006350301473581 + 29 0.005617420857243 -0.017082282735232 0.002274088542825 + 29 0.002647159963359 0.004934161605548 0.004997442792454 + 29 -0.008258490067826 -0.000321860928574 -0.003311435052942 + 29 -0.002249205175819 0.002383168654266 -0.000535479056698 + 29 0.003431373738636 -0.004120014592994 0.007236674574019 + 29 0.002266854931242 0.003972355542714 0.012178429708460 + 29 -0.011257808037589 -0.007648831969577 0.005696443639408 + 29 -0.005331860824576 0.008288317170725 0.000390184374465 + 29 0.006859744089747 -0.001426258660615 -0.004250727083029 + 29 -0.004893353309060 0.000226435925896 0.000348202925578 + 29 0.001811378005524 -0.001344692816944 0.005954484936772 + 29 -0.003961027438591 -0.001308522867795 -0.000680346445714 + 29 0.008742211142897 0.002868130539843 -0.000296348225007 + 29 -0.006867798547710 -0.012385014561245 0.004780776494385 + 29 0.007175310056653 0.005239934367060 0.005708206613792 + 29 -0.000406999229042 -0.003816287777044 0.008716105071461 + 29 0.006113288208690 0.006040591237724 0.001269285747847 + 29 -0.000566636107340 0.001368342971361 0.001087157107350 + 29 0.009175271182731 -0.005276350538159 -0.000356612390332 + 29 0.002427983130333 0.004549492022929 0.004348779925596 + 29 -0.001140877930400 -0.002965661880333 0.014629306331075 + 29 0.012499522584197 0.001250668129748 0.008043791955183 + 29 0.005197868735580 -0.006014891881177 0.006885105981513 + 29 -0.007978158983913 -0.005675231998765 -0.003505718877776 + 29 -0.005199382927335 0.003557923303836 0.007710005066084 + 29 -0.006418120730648 0.009160593726008 0.008908132588560 + 29 0.006813757370347 -0.000207780706732 -0.006003085000300 + 29 0.001863636055951 -0.008399308593816 0.001475326646521 + 29 -0.001631460276995 0.001311330039358 0.007266730473482 + 29 -0.000267070714753 0.012552294931452 0.005241242461461 + 29 -0.001080776146361 0.006520426044338 -0.004267532210169 + 29 0.000774829301579 0.000799496620884 -0.001503183812062 + 29 -0.002028468889757 0.012560051354475 0.000230675682643 + 29 -0.004029401727916 -0.003853256615953 0.009667709062133 + 29 -0.001132087860649 -0.006096091888455 -0.001855283015364 + 29 0.001595962935932 -0.010698997186007 0.007097961755383 + 29 0.011133784222357 0.013345087859319 0.000348175000435 + 29 -0.004962115978035 -0.000387391252072 -0.000705409566701 + 29 -0.009852120387882 0.005104527155993 0.011758224294875 + 29 -0.010247931448130 -0.006298244560068 -0.001065201007525 + 29 0.002116434806477 -0.000734948236778 -0.000208772629136 + 29 0.002583206283932 -0.000846074440804 0.002831078586848 + 29 0.003965461545884 -0.001320975364564 -0.008964291011214 + 29 -0.007849449786710 0.003451211094007 0.010838217438275 + 29 0.004983622075917 -0.011630009621224 0.005099535383069 + 29 0.008715232028203 0.002297560349760 0.001534924986750 + 29 -0.003908612002060 0.002791716182883 0.005397887339480 + 29 0.004686818909417 -0.003736078788489 0.003184878041579 + 29 0.000194848683723 0.003659872253752 -0.013214843054274 + 29 0.005086412126386 0.000321584805300 0.008719380015827 + 29 0.012056441147416 0.002684788727517 -0.009024314753053 + 29 -0.004648015714129 -0.002722449774936 0.002148326512650 + 29 0.003975130357924 0.003808499522814 -0.001636964802692 + 29 0.008863060634614 0.008964593896726 0.002549525214495 + 29 -0.002264425306771 -0.009251923818970 -0.009548049896722 + 29 -0.003369824913261 0.013442488631375 0.000458393081540 + 29 -0.004967549819459 -0.002471590585643 0.004160008513761 + 29 0.007485977786643 0.002224797862698 0.003067098921239 + 29 0.009449201319301 -0.007839998804597 0.008903033400228 + 29 0.004038901683794 -0.000696321750271 -0.008274058509134 + 29 -0.005341437799414 0.002023451491606 0.003292949303976 + 29 0.000345938544060 -0.003125661876572 -0.003033864560671 + 29 0.007267612471930 -0.006734002005357 0.012257259787605 + 29 -0.008029705309505 0.000183640419503 0.013800823822860 + 29 -0.005482952142206 0.000782195146893 -0.009510160577229 + 29 0.002475829665426 -0.008791046856448 0.003631338661739 + 29 0.004950188166828 -0.008532826752347 -0.004631047080733 + 29 -0.008564417211057 0.003805987627815 0.005747948000158 + 29 -0.011577015330198 0.006245297568663 0.004321491508377 + 29 0.007634970688129 -0.002217123151482 -0.005846515304658 + 29 -0.003298464556491 -0.015259350812881 -0.010857967255568 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459083E+06 + 29 0.1662261820E+03 -0.1678663795E+04 0.1899693274E+02 + 29 0.1662180391E+03 -0.1678851220E+04 0.1899696465E+02 + 29 0.1661713010E+03 -0.1678828147E+04 0.1899803415E+02 + 29 0.1661669322E+03 -0.1678502181E+04 0.1900274610E+02 + 29 0.1662404835E+03 -0.1678530763E+04 0.1900339946E+02 + 29 0.1661782054E+03 -0.1678451410E+04 0.1900144156E+02 + 29 0.1662782240E+03 -0.1678156141E+04 0.1900593000E+02 + 29 0.1662282947E+03 -0.1678827273E+04 0.1899395579E+02 + 29 0.1662449759E+03 -0.1678714971E+04 0.1899912685E+02 + 29 0.1662585169E+03 -0.1678846831E+04 0.1899826049E+02 + 29 0.1661861456E+03 -0.1678660523E+04 0.1900247901E+02 + 29 0.1662487657E+03 -0.1678562017E+04 0.1899893345E+02 + 29 0.1661835073E+03 -0.1678550497E+04 0.1899937869E+02 + 29 0.1662415702E+03 -0.1678353970E+04 0.1900352581E+02 + 29 0.1662265541E+03 -0.1679017756E+04 0.1899471366E+02 + 29 0.1661665546E+03 -0.1678638344E+04 0.1900095286E+02 + 29 0.1662290592E+03 -0.1678643458E+04 0.1900014517E+02 + 29 0.1661788780E+03 -0.1678419993E+04 0.1900221513E+02 + 29 0.1662392969E+03 -0.1678648005E+04 0.1899771993E+02 + 29 0.1661896301E+03 -0.1679050954E+04 0.1899448627E+02 + 29 0.1662263123E+03 -0.1678534974E+04 0.1900066171E+02 + 29 0.1662376135E+03 -0.1679047604E+04 0.1899439323E+02 + 29 0.1662792791E+03 -0.1678312798E+04 0.1900232119E+02 + 29 0.1661949682E+03 -0.1678676049E+04 0.1899752015E+02 + 29 0.1662377978E+03 -0.1678821398E+04 0.1899508588E+02 + 29 0.1662561956E+03 -0.1678298791E+04 0.1900452520E+02 + 29 0.1661778684E+03 -0.1678572545E+04 0.1899711200E+02 + 29 0.1662861460E+03 -0.1678534094E+04 0.1899986606E+02 + 29 0.1662814088E+03 -0.1678106150E+04 0.1900672165E+02 + 29 0.1662588541E+03 -0.1678353103E+04 0.1899933202E+02 + 29 0.1662360661E+03 -0.1678400222E+04 0.1900169025E+02 + 29 0.1662969857E+03 -0.1677973922E+04 0.1900351355E+02 + 29 0.1661921921E+03 -0.1678466110E+04 0.1900214276E+02 + 29 0.1662575485E+03 -0.1678149852E+04 0.1900655074E+02 + 29 0.1661678259E+03 -0.1678710816E+04 0.1899460533E+02 + 29 0.1661391267E+03 -0.1678942698E+04 0.1899476708E+02 + 29 0.1662636536E+03 -0.1678681447E+04 0.1899944964E+02 + 29 0.1661864080E+03 -0.1678866594E+04 0.1899798784E+02 + 29 0.1661738639E+03 -0.1678855324E+04 0.1899220850E+02 + 29 0.1663206468E+03 -0.1678370070E+04 0.1900273052E+02 + 29 0.1662247884E+03 -0.1678287047E+04 0.1900434249E+02 + 29 0.1661773669E+03 -0.1678763363E+04 0.1899631009E+02 + 29 0.1662625726E+03 -0.1678465254E+04 0.1899950670E+02 + 29 0.1662107820E+03 -0.1678439320E+04 0.1900191846E+02 + 29 0.1662240927E+03 -0.1678778215E+04 0.1899872252E+02 + 29 0.1662305416E+03 -0.1678567274E+04 0.1899850549E+02 + 29 0.1662891887E+03 -0.1678239848E+04 0.1900335539E+02 + 29 0.1661443402E+03 -0.1678942336E+04 0.1899347590E+02 + 29 0.1661871152E+03 -0.1678236433E+04 0.1900467618E+02 + 29 0.1662651922E+03 -0.1678290989E+04 0.1899935739E+02 + 29 0.1663277479E+03 -0.1678343795E+04 0.1900132020E+02 + 29 0.1662563928E+03 -0.1678249665E+04 0.1900325071E+02 + 29 0.1662577151E+03 -0.1678479534E+04 0.1899812524E+02 + 29 0.1663891954E+03 -0.1677979675E+04 0.1900243601E+02 + 29 0.1662433604E+03 -0.1678263864E+04 0.1900145736E+02 + 29 0.1662608739E+03 -0.1678170207E+04 0.1900259455E+02 + 29 0.1661849132E+03 -0.1678470859E+04 0.1899996365E+02 + 29 0.1662546016E+03 -0.1678323568E+04 0.1900027358E+02 + 29 0.1663617203E+03 -0.1678296865E+04 0.1900047626E+02 + 29 0.1662419582E+03 -0.1678074616E+04 0.1900359529E+02 + 29 0.1662507797E+03 -0.1678368040E+04 0.1899945557E+02 + 29 0.1662778959E+03 -0.1678602430E+04 0.1899537282E+02 + 29 0.1662147012E+03 -0.1678120159E+04 0.1900484704E+02 + 29 0.1661620002E+03 -0.1678805836E+04 0.1899524344E+02 + 29 0.1662474102E+03 -0.1678278801E+04 0.1899997403E+02 + 29 0.1661747407E+03 -0.1678816520E+04 0.1899533745E+02 + 29 0.1662686974E+03 -0.1677966807E+04 0.1900677699E+02 + 29 0.1662436737E+03 -0.1678316356E+04 0.1899985595E+02 + 29 0.1663182912E+03 -0.1677892546E+04 0.1900301592E+02 + 29 0.1662198799E+03 -0.1678177376E+04 0.1900426851E+02 + 29 0.1662353631E+03 -0.1678710840E+04 0.1899822790E+02 + 29 0.1662368688E+03 -0.1678430047E+04 0.1899939328E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8800000000E+02, Etot,Ep,Ek (eV) = -0.3576704979E+06 -0.3576770158E+06 0.6517830687E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8800000000E+02 0.70034E+03 0.50000E+03 0.54440E+03 0.10000E+03 0.47907E+05 + TOTAL MOMENTUM + 0.20068E+01 -0.18579E+01 0.84573E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9640496263E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718953E+03 -0.531194E-01 0.189168E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.531177E-01 0.721035E+03 -0.177859E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.189247E-01 -0.177868E+00 0.720237E+03 + Pressure Internal(Hartree/bohr^3) + -0.4580376120E-02 0.3384125780E-06 -0.1205420939E-06 + 0.3384125780E-06 -0.4593634469E-02 0.1133148153E-05 + -0.1205420939E-06 0.1133148153E-05 -0.4588556844E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002350961431822 0.996642237126196 0.989556780877369 1 1 1 + 29 0.157498186873315 0.157553592704381 0.982738420440155 1 1 1 + 29 0.159352881736167 0.986372181204516 0.246810999304489 1 1 1 + 29 0.001934511532633 0.168481084109446 0.259065246377666 1 1 1 + 29 0.968515095439036 0.001042462096158 0.474311760042617 1 1 1 + 29 0.166844420585796 0.146779693692486 0.514182504687252 1 1 1 + 29 0.180229065028644 0.992111744504241 0.750977472635529 1 1 1 + 29 0.993360941195005 0.152019718515296 0.735815302953777 1 1 1 + 29 0.987251071296217 0.318399664935434 0.023422185315398 1 1 1 + 29 0.151740953279055 0.477191879537797 0.020941177070894 1 1 1 + 29 0.164591484342518 0.337224070006109 0.297121216302445 1 1 1 + 29 0.010022250925781 0.514427739764418 0.277721749689546 1 1 1 + 29 0.997100091354976 0.331454381438225 0.504057124073529 1 1 1 + 29 0.169851108013345 0.503992843974054 0.537762520034071 1 1 1 + 29 0.189303377840365 0.319150993248789 0.741557486207768 1 1 1 + 29 0.995463387751672 0.491975249703728 0.775612226810521 1 1 1 + 29 0.990213750076365 0.679815845182824 0.006683619047457 1 1 1 + 29 0.166899218626085 0.831902663207321 0.994893998749851 1 1 1 + 29 0.177207789553374 0.669889521162332 0.287010193198277 1 1 1 + 29 0.006482112250097 0.816318015032202 0.268826259956979 1 1 1 + 29 0.999294751213717 0.660988872090626 0.534880098867927 1 1 1 + 29 0.185330950250363 0.825551692278167 0.528661007195241 1 1 1 + 29 0.162601299308450 0.648624206439611 0.787181345420246 1 1 1 + 29 0.005183796458389 0.849894657703690 0.730091440717422 1 1 1 + 29 0.328712443297745 0.011486582634945 0.019109246558584 1 1 1 + 29 0.503652219639539 0.160918156282856 0.971775114462903 1 1 1 + 29 0.502030213901963 0.009864232560648 0.249163376489815 1 1 1 + 29 0.328489061418076 0.163050211929757 0.272248849547403 1 1 1 + 29 0.350461849479074 0.005738849034534 0.494351836048142 1 1 1 + 29 0.512644912953258 0.180265323158757 0.503997686509672 1 1 1 + 29 0.518721086770723 0.006748535101849 0.717809274512842 1 1 1 + 29 0.345415260822457 0.160151217519840 0.736387047272713 1 1 1 + 29 0.326756008098047 0.311617416939115 0.023205157201051 1 1 1 + 29 0.498972771749287 0.504596846195009 0.020911230002197 1 1 1 + 29 0.503460656175851 0.322366601036791 0.229811669486699 1 1 1 + 29 0.329754758698229 0.498811483151440 0.256786353141906 1 1 1 + 29 0.352801673943713 0.326998487949826 0.509301488597730 1 1 1 + 29 0.502772767262431 0.502548280979776 0.509405048005553 1 1 1 + 29 0.499513350517452 0.337804386676682 0.782923849874498 1 1 1 + 29 0.324798623208935 0.497084430953641 0.825252631714104 1 1 1 + 29 0.330327684360110 0.674568189753647 0.038251784493375 1 1 1 + 29 0.511927316781528 0.826549637251770 0.020915053637227 1 1 1 + 29 0.499642061798743 0.666566827737593 0.287139190279410 1 1 1 + 29 0.337787004056020 0.845063450442043 0.254096525447883 1 1 1 + 29 0.332583869698165 0.653739440804401 0.557797553170699 1 1 1 + 29 0.505465107565188 0.825882221251939 0.506825940123619 1 1 1 + 29 0.501822538127438 0.659777269438816 0.786513361647177 1 1 1 + 29 0.350257284013403 0.837425093375574 0.780908187430356 1 1 1 + 29 0.665476949530468 0.999855766098360 0.978756686669375 1 1 1 + 29 0.839602811755773 0.157332453516625 0.982428669573174 1 1 1 + 29 0.818282889585037 0.011933637360008 0.241539743958831 1 1 1 + 29 0.659683262031467 0.165377211984978 0.222384464557465 1 1 1 + 29 0.675797598639417 0.008712634396689 0.488085565566718 1 1 1 + 29 0.825627697326294 0.183568401775452 0.501990258887269 1 1 1 + 29 0.827599892619818 0.998930533399873 0.741209790508246 1 1 1 + 29 0.681408469342537 0.176731443823618 0.740127526037452 1 1 1 + 29 0.680955353996346 0.346399703296008 0.995210934359233 1 1 1 + 29 0.848272226419915 0.497046846152193 0.037085234804506 1 1 1 + 29 0.819339553405826 0.321518174697069 0.262463696017300 1 1 1 + 29 0.667922054652351 0.502931060406922 0.246386147115406 1 1 1 + 29 0.666843537669920 0.350885761377863 0.505478117663954 1 1 1 + 29 0.832281622747409 0.494130289489378 0.472788632231450 1 1 1 + 29 0.833688236236922 0.338948786534670 0.754900340937356 1 1 1 + 29 0.675592091139737 0.510454199376305 0.753503527239501 1 1 1 + 29 0.669580413736615 0.663805069911691 0.004282180768940 1 1 1 + 29 0.823821442382207 0.847778909456590 0.008405264388590 1 1 1 + 29 0.828307195002620 0.666510597178933 0.240506289785326 1 1 1 + 29 0.670745863148956 0.830798166243714 0.267953602005812 1 1 1 + 29 0.668492427328598 0.662660137278738 0.497888331815748 1 1 1 + 29 0.822480968012055 0.823090350826100 0.503198343342246 1 1 1 + 29 0.841371844437481 0.673922602755139 0.759729266656057 1 1 1 + 29 0.659984349629173 0.814350110845610 0.740954254659990 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002350961431821 -0.003357762873804 -0.010443219122631 1 1 1 + 29 0.157498186873314 0.157553592704382 -0.017261579559844 1 1 1 + 29 0.159352881736168 -0.013627818795484 0.246810999304489 1 1 1 + 29 0.001934511532634 0.168481084109446 0.259065246377666 1 1 1 + 29 -0.031484904560964 0.001042462096157 0.474311760042617 1 1 1 + 29 0.166844420585795 0.146779693692485 0.514182504687253 1 1 1 + 29 0.180229065028643 -0.007888255495760 0.750977472635530 1 1 1 + 29 -0.006639058804995 0.152019718515297 0.735815302953777 1 1 1 + 29 -0.012748928703782 0.318399664935435 0.023422185315399 1 1 1 + 29 0.151740953279055 0.477191879537798 0.020941177070894 1 1 1 + 29 0.164591484342518 0.337224070006109 0.297121216302446 1 1 1 + 29 0.010022250925782 0.514427739764418 0.277721749689546 1 1 1 + 29 -0.002899908645024 0.331454381438225 0.504057124073529 1 1 1 + 29 0.169851108013345 0.503992843974053 0.537762520034071 1 1 1 + 29 0.189303377840366 0.319150993248788 0.741557486207767 1 1 1 + 29 -0.004536612248328 0.491975249703727 0.775612226810523 1 1 1 + 29 -0.009786249923635 0.679815845182823 0.006683619047458 1 1 1 + 29 0.166899218626085 0.831902663207320 -0.005106001250150 1 1 1 + 29 0.177207789553373 0.669889521162332 0.287010193198277 1 1 1 + 29 0.006482112250097 0.816318015032202 0.268826259956979 1 1 1 + 29 -0.000705248786282 0.660988872090625 0.534880098867927 1 1 1 + 29 0.185330950250364 0.825551692278166 0.528661007195241 1 1 1 + 29 0.162601299308450 0.648624206439612 0.787181345420245 1 1 1 + 29 0.005183796458388 0.849894657703689 0.730091440717421 1 1 1 + 29 0.328712443297745 0.011486582634945 0.019109246558584 1 1 1 + 29 0.503652219639539 0.160918156282856 -0.028224885537098 1 1 1 + 29 0.502030213901962 0.009864232560647 0.249163376489816 1 1 1 + 29 0.328489061418076 0.163050211929757 0.272248849547403 1 1 1 + 29 0.350461849479073 0.005738849034535 0.494351836048141 1 1 1 + 29 0.512644912953259 0.180265323158757 0.503997686509673 1 1 1 + 29 0.518721086770723 0.006748535101848 0.717809274512843 1 1 1 + 29 0.345415260822457 0.160151217519840 0.736387047272713 1 1 1 + 29 0.326756008098048 0.311617416939115 0.023205157201051 1 1 1 + 29 0.498972771749288 0.504596846195008 0.020911230002197 1 1 1 + 29 0.503460656175850 0.322366601036791 0.229811669486699 1 1 1 + 29 0.329754758698229 0.498811483151440 0.256786353141905 1 1 1 + 29 0.352801673943713 0.326998487949826 0.509301488597730 1 1 1 + 29 0.502772767262431 0.502548280979776 0.509405048005554 1 1 1 + 29 0.499513350517452 0.337804386676682 0.782923849874498 1 1 1 + 29 0.324798623208935 0.497084430953641 0.825252631714104 1 1 1 + 29 0.330327684360108 0.674568189753648 0.038251784493375 1 1 1 + 29 0.511927316781527 0.826549637251770 0.020915053637227 1 1 1 + 29 0.499642061798743 0.666566827737592 0.287139190279410 1 1 1 + 29 0.337787004056021 0.845063450442045 0.254096525447883 1 1 1 + 29 0.332583869698165 0.653739440804401 0.557797553170699 1 1 1 + 29 0.505465107565189 0.825882221251939 0.506825940123620 1 1 1 + 29 0.501822538127438 0.659777269438816 0.786513361647177 1 1 1 + 29 0.350257284013402 0.837425093375573 0.780908187430355 1 1 1 + 29 0.665476949530467 -0.000144233901642 -0.021243313330626 1 1 1 + 29 0.839602811755773 0.157332453516625 -0.017571330426826 1 1 1 + 29 0.818282889585037 0.011933637360008 0.241539743958831 1 1 1 + 29 0.659683262031468 0.165377211984977 0.222384464557465 1 1 1 + 29 0.675797598639416 0.008712634396688 0.488085565566719 1 1 1 + 29 0.825627697326294 0.183568401775452 0.501990258887269 1 1 1 + 29 0.827599892619820 -0.001069466600127 0.741209790508246 1 1 1 + 29 0.681408469342537 0.176731443823618 0.740127526037452 1 1 1 + 29 0.680955353996348 0.346399703296009 -0.004789065640767 1 1 1 + 29 0.848272226419915 0.497046846152193 0.037085234804505 1 1 1 + 29 0.819339553405827 0.321518174697070 0.262463696017299 1 1 1 + 29 0.667922054652350 0.502931060406922 0.246386147115406 1 1 1 + 29 0.666843537669920 0.350885761377862 0.505478117663953 1 1 1 + 29 0.832281622747407 0.494130289489377 0.472788632231449 1 1 1 + 29 0.833688236236923 0.338948786534670 0.754900340937357 1 1 1 + 29 0.675592091139737 0.510454199376306 0.753503527239502 1 1 1 + 29 0.669580413736614 0.663805069911691 0.004282180768942 1 1 1 + 29 0.823821442382208 0.847778909456589 0.008405264388589 1 1 1 + 29 0.828307195002620 0.666510597178934 0.240506289785327 1 1 1 + 29 0.670745863148954 0.830798166243714 0.267953602005812 1 1 1 + 29 0.668492427328598 0.662660137278738 0.497888331815748 1 1 1 + 29 0.822480968012054 0.823090350826101 0.503198343342246 1 1 1 + 29 0.841371844437481 0.673922602755140 0.759729266656057 1 1 1 + 29 0.659984349629174 0.814350110845610 0.740954254659989 1 1 1 + Force (-force, eV/Angstrom) + 29 0.308628944467939 0.247110920496215 -0.615086609277730 + 29 -0.121230242829449 -0.494907060034359 -0.657615633878681 + 29 0.121937123695887 -0.617644984179337 -0.681809406554207 + 29 -0.044334524463097 0.470154557761050 0.102034507136598 + 29 -1.154791717311279 0.268222450777503 -0.370827727468937 + 29 0.357228668183292 -0.348664218324821 0.615790470277514 + 29 0.108801505474302 -0.317064359627334 -0.013052836589682 + 29 -0.476278367184467 -0.606256483178524 0.001392711074203 + 29 -0.712433509478450 -0.507517790619644 0.572629172352200 + 29 -0.133513104386382 -0.228782131806187 -0.253858263732517 + 29 -0.497295380455891 0.459998983228180 0.703087267801087 + 29 -0.057367988043045 0.344579215332282 0.327810894504696 + 29 -0.179405048632247 -0.259578912503761 -0.584344597589701 + 29 -0.021306289540721 0.685780166637097 0.407596462862911 + 29 1.192877631268340 -0.373638443182420 -0.288924562141591 + 29 -0.070381468637613 0.000142906462920 0.404788960276305 + 29 -0.609184709093034 0.355472942874097 0.118910485065390 + 29 0.103143007347392 0.055973241716301 -0.401272287218818 + 29 0.033477686690007 0.133504414907786 0.326418055253212 + 29 0.390901346777439 -0.572109351451851 -0.178036002084988 + 29 -0.305519927519182 -0.279621965003435 0.530902459582408 + 29 0.166938751704649 -0.300448896234262 0.350320372801377 + 29 0.081876562363955 -0.996803117283203 -0.042630917929308 + 29 0.403360934826702 0.654647753662171 -0.421822790435564 + 29 -0.441102117005687 0.336368165727471 0.614264305701273 + 29 -0.107356115874127 0.133819310318396 -0.802297388553369 + 29 -0.404688601639542 0.498737712837921 0.196203263425491 + 29 0.110396220582978 -0.294275491211285 0.418290435568156 + 29 0.634051393536045 0.876375081368636 -0.498637203948846 + 29 -0.356229468979454 0.286431379413239 0.403101236117101 + 29 0.385543664091357 0.597437347997423 -0.908900156281161 + 29 0.324142875382697 0.163442148946063 -0.717812939337114 + 29 0.216078003050772 -0.349611730058974 0.216029351787478 + 29 -0.329742270881852 0.173359796731459 -0.391154079312441 + 29 -0.012037262565284 -0.577646296682621 -0.478458032132028 + 29 -0.149619171782058 0.375359443005269 -0.387291670100343 + 29 0.529322478082339 -0.974032260596809 0.356237575121335 + 29 0.299849070596789 0.363124404630863 -0.347881816456770 + 29 -0.132394745128529 -0.460071558201923 0.814321891249616 + 29 -0.488076140886966 0.116113937556307 1.315294825951590 + 29 -0.321173736381343 0.208091120309577 0.590608109038045 + 29 0.276650880682948 -0.510516042631206 -0.058161511588900 + 29 0.606106351569255 0.089339538939312 1.225891826018354 + 29 -0.053280356787561 0.483134386431510 -0.328008771132905 + 29 -0.479856280970880 -0.307990602437299 0.670787837267130 + 29 0.727308755538306 -0.475970146551816 -0.085219214966721 + 29 0.548242399109676 0.062773237728431 0.848323102135910 + 29 0.016427135785906 -0.022768251194962 0.425378763068978 + 29 0.361739640637175 0.088035003329939 -0.292540063579838 + 29 0.506549218812824 -0.377835407146693 -0.671437950404050 + 29 -0.721940160099903 0.312695797723348 0.330226421421623 + 29 -0.320914386853099 -0.301796849646835 -0.308988874951099 + 29 0.344810675013430 0.240093677977975 -0.152299278818795 + 29 -0.275212351755201 0.986208416830961 0.210523838713738 + 29 0.101783602798944 0.551634476821139 0.034650270231747 + 29 1.076236937548020 0.096081351517002 -0.610470661062399 + 29 0.623070249252935 0.578361600051503 -0.121984480434379 + 29 0.221093967120450 -0.039019254167592 0.825487418977708 + 29 -0.677330859947323 -0.316312808720411 0.915404894169612 + 29 0.562849712548866 0.231895369416324 -0.170014045112362 + 29 0.621725410300736 0.637140465086503 -0.222154471843924 + 29 -0.356327735881573 -0.664025069533487 -1.262377163651544 + 29 -0.445986009544409 -0.191579398763632 0.090268588548733 + 29 -0.011009392747769 0.345925370357675 -0.119306157550531 + 29 -0.379611830671207 -0.123837939683005 -0.315162965572358 + 29 -0.445044022651158 0.812588446832139 0.289259091443087 + 29 -0.424106145929327 -0.524754896497317 -0.783767244000473 + 29 0.503314327088368 -0.333615646316308 0.742536537079317 + 29 -0.269005272597312 0.580522991609927 -0.376776739734458 + 29 -0.962025149981466 -0.418611285430041 0.029555312699387 + 29 0.481140200352981 0.337962715866120 -0.252666909439801 + 29 -0.390452899970204 -1.086666950311678 -0.813693607474324 + Velocity (bohr/fs) + 29 0.004019467211932 -0.001460011072170 -0.005631958697199 + 29 0.005163900211422 -0.015463700758305 0.002253260302822 + 29 0.002383524911881 0.004674263180794 0.004747699395250 + 29 -0.007528655789074 -0.000423379875470 -0.003049593717174 + 29 -0.001739052124795 0.002105389361827 -0.000389051812695 + 29 0.003035711419517 -0.003664456717893 0.006439731903558 + 29 0.002040037004696 0.003715001211026 0.011125627893154 + 29 -0.010153170530886 -0.006819791203490 0.005203273400419 + 29 -0.004675365544154 0.007707621509868 0.000198451819148 + 29 0.006303127254823 -0.001237197440389 -0.003816410278922 + 29 -0.004331216479197 0.000082700177528 0.000123693310133 + 29 0.001668278042791 -0.001322073933181 0.005345613905905 + 29 -0.003568496444067 -0.001123796027965 -0.000462336298373 + 29 0.007986604200398 0.002432434848685 -0.000385412240286 + 29 -0.006594828991737 -0.011205922184113 0.004442616799676 + 29 0.006569014378447 0.004783481632540 0.005099734190007 + 29 -0.000205690156740 -0.003581316115838 0.007925343845119 + 29 0.005554672523524 0.005501022043803 0.001265718350867 + 29 -0.000528832491751 0.001212942934451 0.000900983607229 + 29 0.008269629627353 -0.004661704000065 -0.000279576028623 + 29 0.002297090894225 0.004230963565787 0.003824509622087 + 29 -0.001088237955654 -0.002624794405040 0.013259545932834 + 29 0.011393652308217 0.001412110658709 0.007353405373283 + 29 0.004636284748379 -0.005671930253570 0.006401277266746 + 29 -0.007168160388377 -0.005273809593973 -0.003371024803514 + 29 -0.004717296531026 0.003211902172405 0.007257944302274 + 29 -0.005750793879825 0.008225354869473 0.008080251983425 + 29 0.006192625075883 -0.000108014022787 -0.005597345719194 + 29 0.001528357538813 -0.007907518347215 0.001481894258932 + 29 -0.001394158426187 0.001118793371880 0.006525897610143 + 29 -0.000348187406147 0.011299759848983 0.005033464503983 + 29 -0.001076817596721 0.005911482754902 -0.003702324380303 + 29 0.000649227259249 0.000826360680574 -0.001431819348537 + 29 -0.001761662203538 0.011421779480674 0.000313445082273 + 29 -0.003676725940060 -0.003362094598175 0.008958281061560 + 29 -0.000993439707873 -0.005667231529182 -0.001589206638744 + 29 0.001313481161539 -0.009505239126926 0.006384097241648 + 29 0.010085270490642 0.012086828259887 0.000410004636761 + 29 -0.004494304984366 -0.000230139073191 -0.000869925517959 + 29 -0.008863909156673 0.004632984123401 0.010374947770892 + 29 -0.009269406764867 -0.005808226360183 -0.001137766841858 + 29 0.001857016071976 -0.000532349864925 -0.000174968123629 + 29 0.002194191531176 -0.000795917164102 0.002251621885736 + 29 0.003634606465671 -0.001337624759410 -0.008096050233668 + 29 -0.007039119142748 0.003235108514858 0.009708842649445 + 29 0.004354381730847 -0.010490355144763 0.004678228971215 + 29 0.007809137494764 0.002081809967659 0.001169907547988 + 29 -0.003576830122627 0.002555711991824 0.004810634174999 + 29 0.004180682078950 -0.003436345261566 0.002987302734260 + 29 0.000040634200871 0.003445719684033 -0.011884803161331 + 29 0.004843142966489 0.000208714124446 0.007873228418012 + 29 0.011095207568128 0.002533443132508 -0.008153557580424 + 29 -0.004338000133563 -0.002551263778388 0.002004639504799 + 29 0.003706171407096 0.003208775956341 -0.001551759179274 + 29 0.008065582008023 0.008036856914503 0.002320390404090 + 29 -0.002362808676562 -0.008475539514117 -0.008551485323830 + 29 -0.003245683033363 0.012116395527950 0.000451250670441 + 29 -0.004597576524556 -0.002247485054218 0.003572027256620 + 29 0.007018752408780 0.002117145497187 0.002550710604813 + 29 0.008476655011857 -0.007222726326787 0.008175069176936 + 29 0.003518431243865 -0.000808430753161 -0.007494971179583 + 29 -0.004781438821059 0.002027868870425 0.003348167369979 + 29 0.000438491166430 -0.002801704186343 -0.002794536961408 + 29 0.006637016179208 -0.006245799343992 0.011223745318341 + 29 -0.007229442628659 0.000200983107571 0.012684218699684 + 29 -0.004884563678691 0.000492942875409 -0.008760506192230 + 29 0.002375435671639 -0.007884392508301 0.003527306242828 + 29 0.004380521053021 -0.007699491467262 -0.004430561075050 + 29 -0.007749239770066 0.003320240324388 0.005351065617598 + 29 -0.010308998514317 0.005815494466119 0.003937541575236 + 29 0.006840363610003 -0.002115611645990 -0.005271095293949 + 29 -0.002905116711946 -0.013634635959139 -0.009696031212426 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459085E+06 + 29 0.1662302248E+03 -0.1678666682E+04 0.1899700494E+02 + 29 0.1662223147E+03 -0.1678852061E+04 0.1899703267E+02 + 29 0.1661692013E+03 -0.1678837337E+04 0.1899801480E+02 + 29 0.1661642530E+03 -0.1678489014E+04 0.1900268150E+02 + 29 0.1662421202E+03 -0.1678536696E+04 0.1900356119E+02 + 29 0.1661744975E+03 -0.1678469814E+04 0.1900136439E+02 + 29 0.1662858352E+03 -0.1678130754E+04 0.1900607121E+02 + 29 0.1662343361E+03 -0.1678793150E+04 0.1899411661E+02 + 29 0.1662426538E+03 -0.1678747142E+04 0.1899923916E+02 + 29 0.1662640401E+03 -0.1678821112E+04 0.1899855747E+02 + 29 0.1661845972E+03 -0.1678691112E+04 0.1900255680E+02 + 29 0.1662454611E+03 -0.1678580616E+04 0.1899882503E+02 + 29 0.1661846136E+03 -0.1678572077E+04 0.1899949843E+02 + 29 0.1662385952E+03 -0.1678363632E+04 0.1900345288E+02 + 29 0.1662235851E+03 -0.1679037179E+04 0.1899469460E+02 + 29 0.1661625579E+03 -0.1678631468E+04 0.1900075123E+02 + 29 0.1662265983E+03 -0.1678668776E+04 0.1900017368E+02 + 29 0.1661822555E+03 -0.1678399102E+04 0.1900216874E+02 + 29 0.1662403995E+03 -0.1678653231E+04 0.1899780635E+02 + 29 0.1661902493E+03 -0.1679058446E+04 0.1899446846E+02 + 29 0.1662275736E+03 -0.1678528472E+04 0.1900073703E+02 + 29 0.1662376442E+03 -0.1679066597E+04 0.1899459301E+02 + 29 0.1662833417E+03 -0.1678242936E+04 0.1900222815E+02 + 29 0.1661942893E+03 -0.1678678643E+04 0.1899750488E+02 + 29 0.1662432671E+03 -0.1678793096E+04 0.1899534402E+02 + 29 0.1662518005E+03 -0.1678272193E+04 0.1900422706E+02 + 29 0.1661775701E+03 -0.1678585590E+04 0.1899709051E+02 + 29 0.1662834248E+03 -0.1678519939E+04 0.1899976690E+02 + 29 0.1662767827E+03 -0.1678146069E+04 0.1900675595E+02 + 29 0.1662667299E+03 -0.1678298677E+04 0.1899942125E+02 + 29 0.1662342152E+03 -0.1678358341E+04 0.1900135913E+02 + 29 0.1663057918E+03 -0.1677960890E+04 0.1900369161E+02 + 29 0.1661936061E+03 -0.1678468316E+04 0.1900225329E+02 + 29 0.1662537976E+03 -0.1678151535E+04 0.1900642315E+02 + 29 0.1661647083E+03 -0.1678733278E+04 0.1899469445E+02 + 29 0.1661372010E+03 -0.1678956512E+04 0.1899481529E+02 + 29 0.1662651553E+03 -0.1678679358E+04 0.1899960564E+02 + 29 0.1661847946E+03 -0.1678878261E+04 0.1899783066E+02 + 29 0.1661718625E+03 -0.1678876827E+04 0.1899214608E+02 + 29 0.1663318435E+03 -0.1678356991E+04 0.1900300314E+02 + 29 0.1662271077E+03 -0.1678263559E+04 0.1900431632E+02 + 29 0.1661770684E+03 -0.1678771492E+04 0.1899624579E+02 + 29 0.1662669687E+03 -0.1678467065E+04 0.1899963350E+02 + 29 0.1662084400E+03 -0.1678472648E+04 0.1900200921E+02 + 29 0.1662267969E+03 -0.1678762673E+04 0.1899876353E+02 + 29 0.1662331696E+03 -0.1678558217E+04 0.1899835368E+02 + 29 0.1662932466E+03 -0.1678220664E+04 0.1900335168E+02 + 29 0.1661444621E+03 -0.1678948771E+04 0.1899364918E+02 + 29 0.1661851117E+03 -0.1678251062E+04 0.1900472632E+02 + 29 0.1662685644E+03 -0.1678284755E+04 0.1899940501E+02 + 29 0.1663249970E+03 -0.1678333618E+04 0.1900120991E+02 + 29 0.1662505720E+03 -0.1678245270E+04 0.1900299467E+02 + 29 0.1662538254E+03 -0.1678475629E+04 0.1899790293E+02 + 29 0.1663955780E+03 -0.1677942058E+04 0.1900233212E+02 + 29 0.1662510848E+03 -0.1678235557E+04 0.1900146467E+02 + 29 0.1662603710E+03 -0.1678128756E+04 0.1900226661E+02 + 29 0.1661849660E+03 -0.1678479860E+04 0.1900003200E+02 + 29 0.1662601700E+03 -0.1678304544E+04 0.1900034204E+02 + 29 0.1663679120E+03 -0.1678277838E+04 0.1900055315E+02 + 29 0.1662469463E+03 -0.1678018154E+04 0.1900342742E+02 + 29 0.1662529608E+03 -0.1678383735E+04 0.1899953488E+02 + 29 0.1662814224E+03 -0.1678599283E+04 0.1899540872E+02 + 29 0.1662119449E+03 -0.1678113411E+04 0.1900468302E+02 + 29 0.1661581726E+03 -0.1678770925E+04 0.1899503230E+02 + 29 0.1662466599E+03 -0.1678232120E+04 0.1899963723E+02 + 29 0.1661730764E+03 -0.1678842872E+04 0.1899535367E+02 + 29 0.1662686728E+03 -0.1677946189E+04 0.1900660009E+02 + 29 0.1662443736E+03 -0.1678311829E+04 0.1899986690E+02 + 29 0.1663288443E+03 -0.1677853135E+04 0.1900312993E+02 + 29 0.1662198944E+03 -0.1678180124E+04 0.1900410786E+02 + 29 0.1662348892E+03 -0.1678726192E+04 0.1899829427E+02 + 29 0.1662507072E+03 -0.1678454012E+04 0.1899979794E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8900000000E+02, Etot,Ep,Ek (eV) = -0.3576716356E+06 -0.3576769367E+06 0.5301066430E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8900000000E+02 0.56960E+03 0.50000E+03 0.54468E+03 0.10000E+03 0.48477E+05 + TOTAL MOMENTUM + 0.18221E+01 -0.16865E+01 0.76788E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9812216924E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718796E+03 -0.114024E-01 0.212138E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.113790E-01 0.720896E+03 -0.182690E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.211867E-01 -0.182660E+00 0.720069E+03 + Pressure Internal(Hartree/bohr^3) + -0.4579374645E-02 0.7256901337E-07 -0.1350643605E-06 + 0.7256901337E-07 -0.4592755092E-02 0.1163800834E-05 + -0.1350643605E-06 0.1163800834E-05 -0.4587482653E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002535156229548 0.996572820881920 0.989171562937811 1 1 1 + 29 0.157738444077289 0.156840119235063 0.982902013033934 1 1 1 + 29 0.159462535198370 0.986593206752277 0.247148317213644 1 1 1 + 29 0.001585775931286 0.168458169758100 0.258852097793085 1 1 1 + 29 0.968442538922023 0.001138198305623 0.474288591163447 1 1 1 + 29 0.166982666630226 0.146612237752105 0.514623890523076 1 1 1 + 29 0.180322885412422 0.992286196008487 0.751751323161013 1 1 1 + 29 0.992893545672588 0.151707774262481 0.736177141543779 1 1 1 + 29 0.987039289421056 0.318760554213858 0.023429983901440 1 1 1 + 29 0.152034113445760 0.477136119044082 0.020678432020421 1 1 1 + 29 0.164394154575819 0.337224689633023 0.297122448439503 1 1 1 + 29 0.010099996944272 0.514364037473658 0.278090065532446 1 1 1 + 29 0.996935901541216 0.331404093701428 0.504031096874051 1 1 1 + 29 0.170221533840645 0.504100824794313 0.537731444652016 1 1 1 + 29 0.188989290732640 0.318634072529044 0.741869469339775 1 1 1 + 29 0.995768433870527 0.492197021673569 0.775962636447587 1 1 1 + 29 0.990208470888762 0.679647323215576 0.007233527753988 1 1 1 + 29 0.167156024960772 0.832157311814222 0.994986227297709 1 1 1 + 29 0.177183037742585 0.669944822977042 0.287069429053562 1 1 1 + 29 0.006862779206324 0.816105885931470 0.268808683508578 1 1 1 + 29 0.999403384532057 0.661186983117387 0.535140503136761 1 1 1 + 29 0.185279330498735 0.825432100485600 0.529579448624572 1 1 1 + 29 0.163128962493199 0.648696640870337 0.787693172907648 1 1 1 + 29 0.005395926303746 0.849627119485575 0.730541028775078 1 1 1 + 29 0.328383193743326 0.011239726369882 0.018868375267977 1 1 1 + 29 0.503434265381276 0.161066132143780 0.972288266253878 1 1 1 + 29 0.501766422184212 0.010242093263404 0.249723247831311 1 1 1 + 29 0.328775393981605 0.163047260596334 0.271855206629030 1 1 1 + 29 0.350528276729747 0.005366114461052 0.494460118798203 1 1 1 + 29 0.512582766015575 0.180315191312246 0.504447294054102 1 1 1 + 29 0.518702249784541 0.007268242407742 0.718168845906306 1 1 1 + 29 0.345363071979234 0.160424145000354 0.736137099414007 1 1 1 + 29 0.326784597749865 0.311658172016361 0.023103319185958 1 1 1 + 29 0.498893401413453 0.505125174120686 0.020937128192630 1 1 1 + 29 0.503290279008938 0.322214763444256 0.230439673878742 1 1 1 + 29 0.329709746159104 0.498546114483816 0.256679894025287 1 1 1 + 29 0.352858870902980 0.326564610360868 0.509741726101133 1 1 1 + 29 0.503238247699658 0.503106115960333 0.509437207683973 1 1 1 + 29 0.499305909622450 0.337796931958078 0.782854816420242 1 1 1 + 29 0.324391083188450 0.497298415098110 0.825960353382984 1 1 1 + 29 0.329900178220266 0.674297453143704 0.038166469466067 1 1 1 + 29 0.512011478947497 0.826528523874410 0.020903495425114 1 1 1 + 29 0.499739553895025 0.666529302909918 0.287282925598829 1 1 1 + 29 0.337955884918315 0.844998058936450 0.253536937056651 1 1 1 + 29 0.332260873605856 0.653891579995052 0.558465707503826 1 1 1 + 29 0.505661903958372 0.825399190938465 0.507152173237430 1 1 1 + 29 0.502180756110561 0.659873348163306 0.786585828658897 1 1 1 + 29 0.350091339327966 0.837543741040184 0.781238276250147 1 1 1 + 29 0.665668247466849 0.999695834200967 0.978967500249347 1 1 1 + 29 0.839601155809616 0.157494845200414 0.981609198418740 1 1 1 + 29 0.818512473609297 0.011941128652897 0.242083813323285 1 1 1 + 29 0.660199903408079 0.165496777107331 0.221820677540630 1 1 1 + 29 0.675594069608482 0.008592674259783 0.488226571395803 1 1 1 + 29 0.825801446993091 0.183710276079762 0.501880137561638 1 1 1 + 29 0.827973119865984 0.999299285263200 0.741370795074566 1 1 1 + 29 0.681291403318185 0.176337827316424 0.739539225980093 1 1 1 + 29 0.680800522725145 0.346957404973007 0.995243594521182 1 1 1 + 29 0.848057527393826 0.496942920361751 0.037324992694367 1 1 1 + 29 0.819669691841433 0.321618540764244 0.262631485566698 1 1 1 + 29 0.668311118171070 0.502594578049206 0.246956451133641 1 1 1 + 29 0.667002315349800 0.350843828280049 0.504959220750551 1 1 1 + 29 0.832062434557943 0.494228946354823 0.473034707598413 1 1 1 + 29 0.833711682288402 0.338820232010925 0.754705053193070 1 1 1 + 29 0.675899875074397 0.510162212692902 0.754285314952125 1 1 1 + 29 0.669247893296685 0.663815253338062 0.005167587741806 1 1 1 + 29 0.823598093054599 0.847796084911678 0.007792997152567 1 1 1 + 29 0.828420289258694 0.666148726070042 0.240759806181061 1 1 1 + 29 0.670945436725336 0.830443531854313 0.267637702410565 1 1 1 + 29 0.668135034989351 0.662810014310233 0.498264412429324 1 1 1 + 29 0.822009742422490 0.823362895547107 0.503471863463909 1 1 1 + 29 0.841685616803995 0.673822156508078 0.759365345413333 1 1 1 + 29 0.659852390424878 0.813725572238289 0.740288489246669 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002535156229546 -0.003427179118080 -0.010828437062189 1 1 1 + 29 0.157738444077289 0.156840119235063 -0.017097986966065 1 1 1 + 29 0.159462535198371 -0.013406793247724 0.247148317213644 1 1 1 + 29 0.001585775931286 0.168458169758101 0.258852097793086 1 1 1 + 29 -0.031557461077977 0.001138198305622 0.474288591163446 1 1 1 + 29 0.166982666630226 0.146612237752104 0.514623890523077 1 1 1 + 29 0.180322885412422 -0.007713803991514 0.751751323161014 1 1 1 + 29 -0.007106454327412 0.151707774262481 0.736177141543779 1 1 1 + 29 -0.012960710578943 0.318760554213859 0.023429983901441 1 1 1 + 29 0.152034113445760 0.477136119044083 0.020678432020422 1 1 1 + 29 0.164394154575818 0.337224689633023 0.297122448439504 1 1 1 + 29 0.010099996944273 0.514364037473659 0.278090065532446 1 1 1 + 29 -0.003064098458784 0.331404093701428 0.504031096874051 1 1 1 + 29 0.170221533840645 0.504100824794313 0.537731444652016 1 1 1 + 29 0.188989290732640 0.318634072529043 0.741869469339775 1 1 1 + 29 -0.004231566129473 0.492197021673568 0.775962636447589 1 1 1 + 29 -0.009791529111238 0.679647323215574 0.007233527753989 1 1 1 + 29 0.167156024960772 0.832157311814221 -0.005013772702292 1 1 1 + 29 0.177183037742585 0.669944822977041 0.287069429053563 1 1 1 + 29 0.006862779206324 0.816105885931470 0.268808683508577 1 1 1 + 29 -0.000596615467943 0.661186983117386 0.535140503136761 1 1 1 + 29 0.185279330498736 0.825432100485600 0.529579448624572 1 1 1 + 29 0.163128962493199 0.648696640870337 0.787693172907647 1 1 1 + 29 0.005395926303746 0.849627119485575 0.730541028775077 1 1 1 + 29 0.328383193743326 0.011239726369882 0.018868375267977 1 1 1 + 29 0.503434265381277 0.161066132143780 -0.027711733746122 1 1 1 + 29 0.501766422184212 0.010242093263403 0.249723247831312 1 1 1 + 29 0.328775393981605 0.163047260596334 0.271855206629030 1 1 1 + 29 0.350528276729747 0.005366114461052 0.494460118798202 1 1 1 + 29 0.512582766015576 0.180315191312246 0.504447294054102 1 1 1 + 29 0.518702249784541 0.007268242407741 0.718168845906308 1 1 1 + 29 0.345363071979233 0.160424145000354 0.736137099414007 1 1 1 + 29 0.326784597749866 0.311658172016361 0.023103319185959 1 1 1 + 29 0.498893401413453 0.505125174120686 0.020937128192631 1 1 1 + 29 0.503290279008938 0.322214763444256 0.230439673878742 1 1 1 + 29 0.329709746159105 0.498546114483816 0.256679894025287 1 1 1 + 29 0.352858870902980 0.326564610360867 0.509741726101133 1 1 1 + 29 0.503238247699657 0.503106115960332 0.509437207683974 1 1 1 + 29 0.499305909622450 0.337796931958078 0.782854816420242 1 1 1 + 29 0.324391083188450 0.497298415098110 0.825960353382985 1 1 1 + 29 0.329900178220265 0.674297453143705 0.038166469466067 1 1 1 + 29 0.512011478947496 0.826528523874410 0.020903495425114 1 1 1 + 29 0.499739553895026 0.666529302909917 0.287282925598829 1 1 1 + 29 0.337955884918316 0.844998058936451 0.253536937056651 1 1 1 + 29 0.332260873605856 0.653891579995052 0.558465707503826 1 1 1 + 29 0.505661903958372 0.825399190938466 0.507152173237431 1 1 1 + 29 0.502180756110561 0.659873348163306 0.786585828658896 1 1 1 + 29 0.350091339327965 0.837543741040184 0.781238276250147 1 1 1 + 29 0.665668247466849 -0.000304165799034 -0.021032499750654 1 1 1 + 29 0.839601155809616 0.157494845200414 -0.018390801581260 1 1 1 + 29 0.818512473609298 0.011941128652897 0.242083813323285 1 1 1 + 29 0.660199903408079 0.165496777107331 0.221820677540630 1 1 1 + 29 0.675594069608482 0.008592674259783 0.488226571395804 1 1 1 + 29 0.825801446993092 0.183710276079762 0.501880137561638 1 1 1 + 29 0.827973119865986 -0.000700714736800 0.741370795074567 1 1 1 + 29 0.681291403318185 0.176337827316424 0.739539225980094 1 1 1 + 29 0.680800522725147 0.346957404973009 -0.004756405478818 1 1 1 + 29 0.848057527393827 0.496942920361751 0.037324992694366 1 1 1 + 29 0.819669691841434 0.321618540764246 0.262631485566697 1 1 1 + 29 0.668311118171069 0.502594578049207 0.246956451133641 1 1 1 + 29 0.667002315349800 0.350843828280048 0.504959220750550 1 1 1 + 29 0.832062434557941 0.494228946354822 0.473034707598413 1 1 1 + 29 0.833711682288402 0.338820232010925 0.754705053193071 1 1 1 + 29 0.675899875074397 0.510162212692903 0.754285314952126 1 1 1 + 29 0.669247893296684 0.663815253338062 0.005167587741807 1 1 1 + 29 0.823598093054599 0.847796084911677 0.007792997152566 1 1 1 + 29 0.828420289258695 0.666148726070043 0.240759806181061 1 1 1 + 29 0.670945436725334 0.830443531854313 0.267637702410564 1 1 1 + 29 0.668135034989351 0.662810014310232 0.498264412429324 1 1 1 + 29 0.822009742422489 0.823362895547108 0.503471863463909 1 1 1 + 29 0.841685616803996 0.673822156508078 0.759365345413333 1 1 1 + 29 0.659852390424879 0.813725572238289 0.740288489246668 1 1 1 + Force (-force, eV/Angstrom) + 29 0.336023189570192 0.253775784341451 -0.654608655348570 + 29 -0.090067854548244 -0.574505365501706 -0.673472643375787 + 29 0.133604834136659 -0.605255521883851 -0.682397783866944 + 29 -0.072939208262473 0.468620054395867 0.101743131240967 + 29 -1.179049008639735 0.295920839612146 -0.384098638484747 + 29 0.377029928758015 -0.352833942875228 0.651088868483180 + 29 0.117316833072224 -0.296213270825674 0.045409587720083 + 29 -0.547143276004677 -0.646668091047034 0.030751327997857 + 29 -0.745111216119633 -0.473706621289823 0.571993103096976 + 29 -0.087972085167039 -0.217784571180478 -0.298276762653641 + 29 -0.511647865471196 0.473550769992146 0.694580417497070 + 29 -0.053647121404260 0.340773376806320 0.339011556737283 + 29 -0.199525973227382 -0.264736346883630 -0.598744967479963 + 29 0.003684879566910 0.704960576578010 0.389014733183647 + 29 1.188291008598739 -0.418318842384698 -0.283909539647901 + 29 -0.056331669237226 0.013311935708809 0.416818699279984 + 29 -0.618905107452402 0.343093407823386 0.143379767601912 + 29 0.130023538162084 0.078904719164004 -0.420816843950523 + 29 0.017774954486050 0.136550092481463 0.313382281932952 + 29 0.414852239855810 -0.596656246377844 -0.196096365658073 + 29 -0.322369885190842 -0.261956232085730 0.542258963684267 + 29 0.162104065097170 -0.308293669356519 0.391829116403980 + 29 0.149955689543329 -1.013484977538837 -0.027250348673339 + 29 0.427721070697924 0.630335549209253 -0.402962448519139 + 29 -0.496984820469673 0.318214117565417 0.588746691512266 + 29 -0.123467920715642 0.150994643578647 -0.786096220172817 + 29 -0.439280370603946 0.515157694128951 0.228261794272548 + 29 0.145283854697666 -0.284741340953191 0.387701750169926 + 29 0.644088654660926 0.860737571645218 -0.498599016091028 + 29 -0.376121711456144 0.292433693994269 0.437444064492137 + 29 0.387986434952511 0.657365813008912 -0.903223810343701 + 29 0.314361817888028 0.202469668652413 -0.749306692687205 + 29 0.221048524342695 -0.344299611457378 0.209438172073317 + 29 -0.342901026131237 0.225429743701498 -0.414959748161313 + 29 -0.032019752712613 -0.601174106174988 -0.449226470387908 + 29 -0.157607921228053 0.367318667350926 -0.398475077279001 + 29 0.545064244173856 -1.031773639775400 0.380960912956351 + 29 0.350898961003684 0.420143449545382 -0.364506957344077 + 29 -0.149269896675661 -0.477149357463925 0.796246825804362 + 29 -0.541852330622352 0.159682005945947 1.354890439841060 + 29 -0.362912164878637 0.181380698155706 0.563448330113372 + 29 0.286235683219131 -0.519872900569690 -0.058815280878492 + 29 0.625121385551951 0.092043114338964 1.255027598024003 + 29 -0.040190251672997 0.480796998847450 -0.367733776202325 + 29 -0.531583354909902 -0.298260941205876 0.691347810458928 + 29 0.772725247798683 -0.526413653562005 -0.082439895242771 + 29 0.591402086172770 0.078487897180579 0.858258860840747 + 29 -0.018342774858809 -0.009716879844662 0.437099737452829 + 29 0.379893497615934 0.066925775715261 -0.288118821415958 + 29 0.518474466154750 -0.370391718698292 -0.732456796362519 + 29 -0.694794593068589 0.323637365883674 0.380368943953408 + 29 -0.285720815849539 -0.300082195087889 -0.329255597670023 + 29 0.334860680092000 0.235119668872124 -0.135030605684410 + 29 -0.251934142681621 1.010454287719391 0.205553931034325 + 29 0.137230600854403 0.602557734374899 0.057755534081255 + 29 1.070355835524575 0.049243997312029 -0.644706242676909 + 29 0.626330777563929 0.630716933968817 -0.128299672490156 + 29 0.196560846586600 -0.059823665673494 0.845215526476454 + 29 -0.663160854431912 -0.319349124621542 0.934031497354848 + 29 0.613710789759124 0.195067032873435 -0.140944851667375 + 29 0.644081202642016 0.649879518974254 -0.259737966400459 + 29 -0.388319635737018 -0.670848007274514 -1.282726055965077 + 29 -0.442960046862761 -0.204136931358462 0.081055631266420 + 29 0.002967051244738 0.308575311616257 -0.082675250858560 + 29 -0.419218445204805 -0.117351806947018 -0.288486928550138 + 29 -0.467506202823379 0.826079678266679 0.270738308459023 + 29 -0.423556563518382 -0.563914035497782 -0.791939870449553 + 29 0.512316325641523 -0.364969927332045 0.726514644534472 + 29 -0.325972626050549 0.625707199582723 -0.351121119714319 + 29 -1.016496041584906 -0.407608257882725 0.043395484214675 + 29 0.508688882071241 0.340397450677475 -0.286202856855325 + 29 -0.408028365564768 -1.142062407737078 -0.892285615715407 + Velocity (bohr/fs) + 29 0.003561558785520 -0.001394285920700 -0.004940199303520 + 29 0.004717887142099 -0.013895111333355 0.002228205350590 + 29 0.002129332976187 0.004411737213790 0.004497759508284 + 29 -0.006820181697843 -0.000512927585738 -0.002797007709440 + 29 -0.001259684230894 0.001834540879905 -0.000249946022810 + 29 0.002656016572689 -0.003231418900045 0.005674065641605 + 29 0.001821463339320 0.003457263324650 0.010097956447167 + 29 -0.009079294182759 -0.006021080180184 0.004720320069693 + 29 -0.004045875373128 0.007133035094488 0.000023539568577 + 29 0.005753731809641 -0.001062290325259 -0.003389839824538 + 29 -0.003794776739828 -0.000052677467324 -0.000078976680919 + 29 0.001530037912952 -0.001294282271677 0.004762703144606 + 29 -0.003188432850117 -0.000948677470407 -0.000257889265602 + 29 0.007254474424890 0.002018374042252 -0.000458994507267 + 29 -0.006314193283745 -0.010066902165468 0.004112423512625 + 29 0.005982193735875 0.004341695186344 0.004518252513711 + 29 -0.000018688284323 -0.003347546632564 0.007160537794419 + 29 0.005011887197160 0.004976623445305 0.001261824442192 + 29 -0.000487209632356 0.001064425131491 0.000730551462692 + 29 0.007398777172911 -0.004072994456368 -0.000202656806074 + 29 0.002171760544474 0.003915958503839 0.003325883264000 + 29 -0.001033185759452 -0.002300071218005 0.011938467662282 + 29 0.010314028713162 0.001557377283787 0.006686664586475 + 29 0.004096130585050 -0.005326144198538 0.005925426288052 + 29 -0.006380499944946 -0.004878358670934 -0.003225637678745 + 29 -0.004251846707720 0.002877516621075 0.006807816509449 + 29 -0.005106372626225 0.007330086823627 0.007279002490714 + 29 0.005588084824511 -0.000018831855723 -0.005192861553411 + 29 0.001212857506956 -0.007418002762379 0.001482090031661 + 29 -0.001165701057602 0.000936668881888 0.005810657335431 + 29 -0.000422034278313 0.010088761384525 0.004818547059296 + 29 -0.001065170675046 0.005317712621528 -0.003161015975162 + 29 0.000529688802974 0.000845332013896 -0.001358364687995 + 29 -0.001507576889788 0.010316718143210 0.000394946881718 + 29 -0.003332541286337 -0.002891536173927 0.008261341549673 + 29 -0.000860022312518 -0.005247654278871 -0.001335499559822 + 29 0.001045630653855 -0.008356498760061 0.005696043291110 + 29 0.009068645510205 0.010867979104149 0.000469797881781 + 29 -0.004042405703116 -0.000080698763981 -0.001010349689774 + 29 -0.007907717801017 0.004169133513632 0.009055287628528 + 29 -0.008323255323762 -0.005327339511565 -0.001191076012309 + 29 0.001609182906993 -0.000342363145839 -0.000142865818756 + 29 0.001823874333969 -0.000747540496552 0.001704981952290 + 29 0.003313118518644 -0.001346530931110 -0.007256218982873 + 29 -0.006253287324056 0.003020545539852 0.008629473333888 + 29 0.003748597632990 -0.009388346728256 0.004270911200882 + 29 0.006934938847537 0.001871008469639 0.000828735479571 + 29 -0.003247600794240 0.002325104940996 0.004250147674356 + 29 0.003694673009056 -0.003141507670881 0.002792028103433 + 29 -0.000103394269950 0.003231218125101 -0.010599591645071 + 29 0.004591614229174 0.000102425719571 0.007051857616739 + 29 0.010157790442418 0.002382815066465 -0.007316306834229 + 29 -0.004032051046390 -0.002381660442577 0.001859595203799 + 29 0.003437457156567 0.002640383398206 -0.001465988307183 + 29 0.007291063723693 0.007139723430964 0.002094332910008 + 29 -0.002439293517108 -0.007715919902296 -0.007593199182729 + 29 -0.003118173039205 0.010836547856867 0.000444003864122 + 29 -0.004231892502023 -0.002027251764339 0.003014838789479 + 29 0.006556694067457 0.002009428773212 0.002062991766341 + 29 0.007536011083401 -0.006616876713880 0.007465753995401 + 29 0.003021588785661 -0.000910227761263 -0.006739691079226 + 29 -0.004239764585987 0.002024061562859 0.003388569777363 + 29 0.000519829211887 -0.002489866434507 -0.002560967175028 + 29 0.006027699253994 -0.005760941704191 0.010219122860134 + 29 -0.006455205507734 0.000215509115695 0.011600248932827 + 29 -0.004310424620620 0.000223327518479 -0.008031432370747 + 29 0.002272979338971 -0.007010249368762 0.003418555214556 + 29 0.003838631407135 -0.006895743285088 -0.004224138554909 + 29 -0.006955096558710 0.002849779830468 0.004958543763861 + 29 -0.009090069390507 0.005393715234617 0.003565414677431 + 29 0.006075769433331 -0.002013879945242 -0.004712550555913 + 29 -0.002528642958460 -0.012075597226430 -0.008570779563324 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459085E+06 + 29 0.1662335292E+03 -0.1678655649E+04 0.1899694281E+02 + 29 0.1662271136E+03 -0.1678870505E+04 0.1899716571E+02 + 29 0.1661674142E+03 -0.1678852786E+04 0.1899802865E+02 + 29 0.1661623817E+03 -0.1678495808E+04 0.1900271487E+02 + 29 0.1662434045E+03 -0.1678537207E+04 0.1900365102E+02 + 29 0.1661712856E+03 -0.1678490990E+04 0.1900130513E+02 + 29 0.1662940332E+03 -0.1678148759E+04 0.1900638088E+02 + 29 0.1662408780E+03 -0.1678791973E+04 0.1899441490E+02 + 29 0.1662401630E+03 -0.1678747781E+04 0.1899914534E+02 + 29 0.1662693667E+03 -0.1678801909E+04 0.1899886904E+02 + 29 0.1661828249E+03 -0.1678702684E+04 0.1900250895E+02 + 29 0.1662424454E+03 -0.1678598308E+04 0.1899871122E+02 + 29 0.1661854102E+03 -0.1678580795E+04 0.1899950455E+02 + 29 0.1662361268E+03 -0.1678392922E+04 0.1900347212E+02 + 29 0.1662206040E+03 -0.1679041683E+04 0.1899461619E+02 + 29 0.1661585653E+03 -0.1678606941E+04 0.1900047770E+02 + 29 0.1662236912E+03 -0.1678662146E+04 0.1899999130E+02 + 29 0.1661849766E+03 -0.1678368045E+04 0.1900203282E+02 + 29 0.1662413568E+03 -0.1678653696E+04 0.1899785918E+02 + 29 0.1661912444E+03 -0.1679079391E+04 0.1899452186E+02 + 29 0.1662291071E+03 -0.1678542541E+04 0.1900090448E+02 + 29 0.1662368956E+03 -0.1679035092E+04 0.1899440715E+02 + 29 0.1662892052E+03 -0.1678266604E+04 0.1900264954E+02 + 29 0.1661940360E+03 -0.1678693517E+04 0.1899755057E+02 + 29 0.1662484729E+03 -0.1678769927E+04 0.1899556648E+02 + 29 0.1662485633E+03 -0.1678290969E+04 0.1900421474E+02 + 29 0.1661781634E+03 -0.1678615729E+04 0.1899716909E+02 + 29 0.1662809175E+03 -0.1678504190E+04 0.1899964391E+02 + 29 0.1662712007E+03 -0.1678131809E+04 0.1900645650E+02 + 29 0.1662749406E+03 -0.1678295527E+04 0.1899977637E+02 + 29 0.1662340725E+03 -0.1678381880E+04 0.1900141661E+02 + 29 0.1663128397E+03 -0.1677920285E+04 0.1900362326E+02 + 29 0.1661944010E+03 -0.1678452661E+04 0.1900222495E+02 + 29 0.1662510823E+03 -0.1678181720E+04 0.1900643789E+02 + 29 0.1661617828E+03 -0.1678751392E+04 0.1899474159E+02 + 29 0.1661354636E+03 -0.1678971866E+04 0.1899482465E+02 + 29 0.1662674847E+03 -0.1678705645E+04 0.1899983407E+02 + 29 0.1661842221E+03 -0.1678912484E+04 0.1899779515E+02 + 29 0.1661699249E+03 -0.1678906354E+04 0.1899211035E+02 + 29 0.1663422913E+03 -0.1678349720E+04 0.1900322452E+02 + 29 0.1662293273E+03 -0.1678238565E+04 0.1900429789E+02 + 29 0.1661772368E+03 -0.1678790569E+04 0.1899625004E+02 + 29 0.1662704242E+03 -0.1678454669E+04 0.1899966521E+02 + 29 0.1662057389E+03 -0.1678463499E+04 0.1900181563E+02 + 29 0.1662292731E+03 -0.1678756909E+04 0.1899882791E+02 + 29 0.1662359526E+03 -0.1678555556E+04 0.1899823468E+02 + 29 0.1662968800E+03 -0.1678206500E+04 0.1900336208E+02 + 29 0.1661443365E+03 -0.1678941043E+04 0.1899370291E+02 + 29 0.1661831375E+03 -0.1678256551E+04 0.1900469383E+02 + 29 0.1662715100E+03 -0.1678264803E+04 0.1899935036E+02 + 29 0.1663234648E+03 -0.1678357525E+04 0.1900131622E+02 + 29 0.1662454842E+03 -0.1678248344E+04 0.1900279813E+02 + 29 0.1662501055E+03 -0.1678474248E+04 0.1899768872E+02 + 29 0.1664013715E+03 -0.1677930179E+04 0.1900236673E+02 + 29 0.1662582381E+03 -0.1678206724E+04 0.1900146832E+02 + 29 0.1662607591E+03 -0.1678124338E+04 0.1900211891E+02 + 29 0.1661846291E+03 -0.1678456425E+04 0.1899987556E+02 + 29 0.1662649684E+03 -0.1678278716E+04 0.1900036266E+02 + 29 0.1663729082E+03 -0.1678243659E+04 0.1900053036E+02 + 29 0.1662527169E+03 -0.1678005867E+04 0.1900351383E+02 + 29 0.1662538801E+03 -0.1678363724E+04 0.1899936018E+02 + 29 0.1662842597E+03 -0.1678592552E+04 0.1899540798E+02 + 29 0.1662098511E+03 -0.1678121887E+04 0.1900461559E+02 + 29 0.1661556366E+03 -0.1678774642E+04 0.1899507906E+02 + 29 0.1662463000E+03 -0.1678199866E+04 0.1899937205E+02 + 29 0.1661713879E+03 -0.1678855820E+04 0.1899531430E+02 + 29 0.1662699667E+03 -0.1677979819E+04 0.1900672143E+02 + 29 0.1662443500E+03 -0.1678295356E+04 0.1899974726E+02 + 29 0.1663387365E+03 -0.1677809546E+04 0.1900318585E+02 + 29 0.1662199386E+03 -0.1678177969E+04 0.1900391461E+02 + 29 0.1662346412E+03 -0.1678738588E+04 0.1899834577E+02 + 29 0.1662624761E+03 -0.1678408364E+04 0.1899977026E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9000000000E+02, Etot,Ep,Ek (eV) = -0.3576725746E+06 -0.3576768592E+06 0.4284585935E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9000000000E+02 0.46038E+03 0.50000E+03 0.54375E+03 0.10000E+03 0.48937E+05 + TOTAL MOMENTUM + 0.16517E+01 -0.15284E+01 0.69598E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9714447809E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718667E+03 0.616518E-01 0.219913E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.616318E-01 0.720802E+03 -0.173679E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.219768E-01 -0.173651E+00 0.719944E+03 + Pressure Internal(Hartree/bohr^3) + -0.4578553425E-02 -0.3927133265E-06 -0.1400582192E-06 + -0.3927133265E-06 -0.4592154855E-02 0.1106401768E-05 + -0.1400582192E-06 0.1106401768E-05 -0.4586687570E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002697780973511 0.996506463541336 0.988835176478223 1 1 1 + 29 0.157957608029864 0.156200506475975 0.983063889653925 1 1 1 + 29 0.159560233160466 0.986801789915387 0.247467977464290 1 1 1 + 29 0.001270371914807 0.168431135948846 0.258656693413793 1 1 1 + 29 0.968392429175768 0.001221107084348 0.474275250958970 1 1 1 + 29 0.167103059711507 0.146465022704469 0.515011303380678 1 1 1 + 29 0.180406436544485 0.992448407901916 0.752452459644548 1 1 1 + 29 0.992476812408440 0.151433394269560 0.736504790061157 1 1 1 + 29 0.986857089692335 0.319094269773174 0.023425623690086 1 1 1 + 29 0.152301243519759 0.477088435213013 0.020446030381561 1 1 1 + 29 0.164221954367309 0.337218940349075 0.297109680346732 1 1 1 + 29 0.010171243847053 0.514301704393022 0.278417427602484 1 1 1 + 29 0.996789606287517 0.331362000572062 0.504019454737310 1 1 1 + 29 0.170557538440792 0.504189390374786 0.537695475683170 1 1 1 + 29 0.188688510656450 0.318170692598004 0.742158179158707 1 1 1 + 29 0.996045925290629 0.492398037821336 0.776272198340014 1 1 1 + 29 0.990211930237751 0.679489865840968 0.007729543564919 1 1 1 + 29 0.167387269090894 0.832387279738002 0.995078310760864 1 1 1 + 29 0.177160345770587 0.669993173371518 0.287116903295763 1 1 1 + 29 0.007202594674422 0.815921392610469 0.268796658308585 1 1 1 + 29 0.999506234174423 0.661370202574091 0.535365903558567 1 1 1 + 29 0.185230340086906 0.825327714606109 0.530404833760704 1 1 1 + 29 0.163605664791846 0.648775861630028 0.788158052286662 1 1 1 + 29 0.005582671843509 0.849376005337929 0.730956955125560 1 1 1 + 29 0.328091119265232 0.011011534988581 0.018638084527252 1 1 1 + 29 0.503238180839310 0.161198364769033 0.972769517732887 1 1 1 + 29 0.501532962580120 0.010578026016211 0.250226604893363 1 1 1 + 29 0.329033221190374 0.163048378110364 0.271490339311101 1 1 1 + 29 0.350579955822399 0.005016494449583 0.494568321785066 1 1 1 + 29 0.512531398638069 0.180356534645606 0.504846436861138 1 1 1 + 29 0.518679989671448 0.007730964372373 0.718513109427559 1 1 1 + 29 0.345311536013297 0.160669048830593 0.735925324396103 1 1 1 + 29 0.326807588442202 0.311699734171341 0.023006743761779 1 1 1 + 29 0.498825966050585 0.505601473571287 0.020968919052732 1 1 1 + 29 0.503136138033321 0.322085027346447 0.231018386066096 1 1 1 + 29 0.329671010945564 0.498300474022702 0.256591279563247 1 1 1 + 29 0.352903495973331 0.326184743956081 0.510133497519649 1 1 1 + 29 0.503655859096370 0.503606589366348 0.509473670382379 1 1 1 + 29 0.499119706785114 0.337796528345534 0.782776270245413 1 1 1 + 29 0.324028580868289 0.497490415260376 0.826575318307662 1 1 1 + 29 0.329517177565028 0.674049420990000 0.038077806554957 1 1 1 + 29 0.512084016730035 0.826516298414345 0.020894185531110 1 1 1 + 29 0.499819668093823 0.666494033304587 0.287388233364850 1 1 1 + 29 0.338109630836987 0.844932327170318 0.253036624982840 1 1 1 + 29 0.331974933450196 0.654033577243772 0.559058041976405 1 1 1 + 29 0.505830140684488 0.824967997366951 0.507449783033909 1 1 1 + 29 0.502497852633694 0.659959465589158 0.786634413275066 1 1 1 + 29 0.349941037255487 0.837651508796061 0.781528997456512 1 1 1 + 29 0.665836731546393 0.999549850538281 0.979164512272795 1 1 1 + 29 0.839592743368453 0.157647104953462 0.980880409778315 1 1 1 + 29 0.818730014464471 0.011943611431267 0.242569793794019 1 1 1 + 29 0.660672413253717 0.165609247135609 0.221315787187846 1 1 1 + 29 0.675404963228860 0.008480711681693 0.488357192680777 1 1 1 + 29 0.825962432027420 0.183825518564812 0.501776125094974 1 1 1 + 29 0.828309886061273 0.999625789538331 0.741515705259511 1 1 1 + 29 0.681170934400509 0.175980078490241 0.739018403591736 1 1 1 + 29 0.680651710729595 0.347454950952311 0.995275789058792 1 1 1 + 29 0.847860130731927 0.496849435251479 0.037525605890679 1 1 1 + 29 0.819978034972019 0.321713850020193 0.262765032834406 1 1 1 + 29 0.668655900720183 0.502286718340002 0.247476653913822 1 1 1 + 29 0.667137775699087 0.350797124689827 0.504493665330586 1 1 1 + 29 0.831868760487053 0.494327389732798 0.473283593407696 1 1 1 + 29 0.833738856468085 0.338706326873694 0.754526265912033 1 1 1 + 29 0.676179059941490 0.509893207046298 0.754996212768611 1 1 1 + 29 0.668951814982384 0.663826055883630 0.005976604444347 1 1 1 + 29 0.823401699347926 0.847800656773501 0.007232130153694 1 1 1 + 29 0.828528534505934 0.665827949040966 0.241005630870571 1 1 1 + 29 0.671119663629450 0.830126668545722 0.267336591076385 1 1 1 + 29 0.667815149893027 0.662937644795597 0.498612615751177 1 1 1 + 29 0.821595789951047 0.823615583163489 0.503719135876704 1 1 1 + 29 0.841963494245099 0.673726493983198 0.759040914425021 1 1 1 + 29 0.659738113965308 0.813174206319560 0.739702339128446 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002697780973509 -0.003493536458664 -0.011164823521777 1 1 1 + 29 0.157957608029863 0.156200506475975 -0.016936110346074 1 1 1 + 29 0.159560233160467 -0.013198210084614 0.247467977464290 1 1 1 + 29 0.001270371914808 0.168431135948846 0.258656693413793 1 1 1 + 29 -0.031607570824233 0.001221107084347 0.474275250958969 1 1 1 + 29 0.167103059711507 0.146465022704469 0.515011303380679 1 1 1 + 29 0.180406436544484 -0.007551592098085 0.752452459644549 1 1 1 + 29 -0.007523187591560 0.151433394269561 0.736504790061157 1 1 1 + 29 -0.013142910307664 0.319094269773175 0.023425623690087 1 1 1 + 29 0.152301243519759 0.477088435213014 0.020446030381561 1 1 1 + 29 0.164221954367309 0.337218940349075 0.297109680346732 1 1 1 + 29 0.010171243847054 0.514301704393023 0.278417427602484 1 1 1 + 29 -0.003210393712484 0.331362000572062 0.504019454737310 1 1 1 + 29 0.170557538440792 0.504189390374785 0.537695475683170 1 1 1 + 29 0.188688510656450 0.318170692598004 0.742158179158707 1 1 1 + 29 -0.003954074709371 0.492398037821335 0.776272198340016 1 1 1 + 29 -0.009788069762249 0.679489865840966 0.007729543564920 1 1 1 + 29 0.167387269090894 0.832387279738002 -0.004921689239137 1 1 1 + 29 0.177160345770587 0.669993173371518 0.287116903295764 1 1 1 + 29 0.007202594674422 0.815921392610469 0.268796658308585 1 1 1 + 29 -0.000493765825576 0.661370202574091 0.535365903558567 1 1 1 + 29 0.185230340086907 0.825327714606108 0.530404833760704 1 1 1 + 29 0.163605664791846 0.648775861630029 0.788158052286661 1 1 1 + 29 0.005582671843509 0.849376005337929 0.730956955125560 1 1 1 + 29 0.328091119265232 0.011011534988582 0.018638084527252 1 1 1 + 29 0.503238180839310 0.161198364769034 -0.027230482267113 1 1 1 + 29 0.501532962580120 0.010578026016211 0.250226604893364 1 1 1 + 29 0.329033221190374 0.163048378110363 0.271490339311101 1 1 1 + 29 0.350579955822399 0.005016494449584 0.494568321785066 1 1 1 + 29 0.512531398638070 0.180356534645607 0.504846436861139 1 1 1 + 29 0.518679989671448 0.007730964372373 0.718513109427560 1 1 1 + 29 0.345311536013297 0.160669048830593 0.735925324396103 1 1 1 + 29 0.326807588442202 0.311699734171341 0.023006743761779 1 1 1 + 29 0.498825966050586 0.505601473571287 0.020968919052732 1 1 1 + 29 0.503136138033321 0.322085027346447 0.231018386066097 1 1 1 + 29 0.329671010945565 0.498300474022702 0.256591279563247 1 1 1 + 29 0.352903495973331 0.326184743956081 0.510133497519649 1 1 1 + 29 0.503655859096370 0.503606589366347 0.509473670382380 1 1 1 + 29 0.499119706785114 0.337796528345534 0.782776270245413 1 1 1 + 29 0.324028580868289 0.497490415260376 0.826575318307663 1 1 1 + 29 0.329517177565027 0.674049420990001 0.038077806554957 1 1 1 + 29 0.512084016730035 0.826516298414344 0.020894185531111 1 1 1 + 29 0.499819668093823 0.666494033304586 0.287388233364850 1 1 1 + 29 0.338109630836988 0.844932327170320 0.253036624982840 1 1 1 + 29 0.331974933450196 0.654033577243771 0.559058041976405 1 1 1 + 29 0.505830140684489 0.824967997366952 0.507449783033909 1 1 1 + 29 0.502497852633693 0.659959465589157 0.786634413275066 1 1 1 + 29 0.349941037255487 0.837651508796061 0.781528997456511 1 1 1 + 29 0.665836731546392 -0.000450149461721 -0.020835487727206 1 1 1 + 29 0.839592743368453 0.157647104953462 -0.019119590221685 1 1 1 + 29 0.818730014464471 0.011943611431267 0.242569793794019 1 1 1 + 29 0.660672413253717 0.165609247135609 0.221315787187846 1 1 1 + 29 0.675404963228860 0.008480711681693 0.488357192680777 1 1 1 + 29 0.825962432027421 0.183825518564812 0.501776125094973 1 1 1 + 29 0.828309886061274 -0.000374210461670 0.741515705259511 1 1 1 + 29 0.681170934400509 0.175980078490242 0.739018403591736 1 1 1 + 29 0.680651710729596 0.347454950952312 -0.004724210941209 1 1 1 + 29 0.847860130731928 0.496849435251479 0.037525605890678 1 1 1 + 29 0.819978034972020 0.321713850020194 0.262765032834405 1 1 1 + 29 0.668655900720182 0.502286718340002 0.247476653913822 1 1 1 + 29 0.667137775699087 0.350797124689826 0.504493665330586 1 1 1 + 29 0.831868760487051 0.494327389732797 0.473283593407695 1 1 1 + 29 0.833738856468085 0.338706326873694 0.754526265912033 1 1 1 + 29 0.676179059941490 0.509893207046299 0.754996212768611 1 1 1 + 29 0.668951814982383 0.663826055883631 0.005976604444348 1 1 1 + 29 0.823401699347926 0.847800656773500 0.007232130153693 1 1 1 + 29 0.828528534505934 0.665827949040966 0.241005630870571 1 1 1 + 29 0.671119663629448 0.830126668545723 0.267336591076384 1 1 1 + 29 0.667815149893027 0.662937644795597 0.498612615751177 1 1 1 + 29 0.821595789951045 0.823615583163490 0.503719135876705 1 1 1 + 29 0.841963494245100 0.673726493983199 0.759040914425021 1 1 1 + 29 0.659738113965309 0.813174206319559 0.739702339128445 1 1 1 + Force (-force, eV/Angstrom) + 29 0.362320882594032 0.260391955787747 -0.691202218759908 + 29 -0.060710219416485 -0.646532432426947 -0.685319465152450 + 29 0.139330647759277 -0.590817039752355 -0.678704316116150 + 29 -0.101257771540956 0.464137689729627 0.104480023234192 + 29 -1.200688988516955 0.320550995227355 -0.397444512444390 + 29 0.388101941929513 -0.354834741831633 0.678649322678510 + 29 0.124560462248526 -0.275850976676078 0.103417529409004 + 29 -0.614396372128470 -0.685078379933916 0.061012151949206 + 29 -0.773656810032926 -0.446042005587003 0.569099925720467 + 29 -0.048984476415689 -0.208291272231686 -0.340422911193178 + 29 -0.522530183442679 0.486539948409840 0.688822287709108 + 29 -0.054531522876459 0.338696158107714 0.346326462749153 + 29 -0.219702996337355 -0.271023388037564 -0.608053598707454 + 29 0.025997633094518 0.724367769735484 0.372012620745734 + 29 1.185913272364078 -0.454186027384187 -0.275425083295333 + 29 -0.043312465516209 0.026877628908728 0.425285548798858 + 29 -0.625933185450517 0.336193856703851 0.167968631786001 + 29 0.154667507734755 0.102212781398508 -0.438432133886187 + 29 0.002262863299494 0.140662405517436 0.303832402531524 + 29 0.434443742518851 -0.618781302442526 -0.211175360207280 + 29 -0.337283868353834 -0.245318544122592 0.552707406044884 + 29 0.155928101199162 -0.312753484277440 0.428802814703658 + 29 0.216750001984638 -1.019421672351958 -0.011132406294849 + 29 0.446760620471992 0.607707350456508 -0.392931207015716 + 29 -0.551016931571765 0.300916683142524 0.563794890567167 + 29 -0.134756710645644 0.158614490943625 -0.770217690355119 + 29 -0.467307539717046 0.531998953877670 0.259496776065806 + 29 0.177144423218792 -0.276621153884991 0.359394391756437 + 29 0.649383907626508 0.845277295750459 -0.508430888149534 + 29 -0.392010160499164 0.298535601790248 0.463838655398024 + 29 0.394144249342918 0.711890385442575 -0.894676937029798 + 29 0.306647535305306 0.236729612409563 -0.774876344316933 + 29 0.228675185046615 -0.338371203340532 0.204232498688104 + 29 -0.350165190679926 0.274912623864730 -0.432535163661009 + 29 -0.049538537860509 -0.623166808787829 -0.423230904658595 + 29 -0.162841276404507 0.361141365600055 -0.412801433804493 + 29 0.561029443276493 -1.080524113777553 0.405342645706258 + 29 0.393611505078250 0.466157329031447 -0.380394964336910 + 29 -0.164825467675806 -0.490756827150949 0.778764811379704 + 29 -0.588722141034380 0.202295880657510 1.395593610073423 + 29 -0.400034084215192 0.155222632806117 0.539430036716960 + 29 0.296301563933808 -0.527054500937159 -0.055929179600051 + 29 0.642071926773154 0.093982576528479 1.278425307659051 + 29 -0.031317002524440 0.480129989210580 -0.400070241066377 + 29 -0.577209304688549 -0.290657344709887 0.710308094191769 + 29 0.807601658158030 -0.570630358374826 -0.079314705589630 + 29 0.627107810575581 0.092636393210358 0.866950450767165 + 29 -0.051315482950176 0.003832829737158 0.447728447438193 + 29 0.395247626355685 0.050484730644920 -0.283281042449299 + 29 0.528381999144217 -0.360901430933523 -0.792450467020917 + 29 -0.670770903605987 0.335924701569227 0.420568782286799 + 29 -0.254121243003204 -0.294563043897218 -0.348096022274591 + 29 0.324354372293284 0.228204144000202 -0.119933717664244 + 29 -0.229404174440861 1.034423173138861 0.203589841376241 + 29 0.172182691268709 0.650151659019725 0.079301807283665 + 29 1.058450613942562 0.005849924828782 -0.677012236901536 + 29 0.629777704627924 0.680838102074617 -0.134340369138659 + 29 0.173914465675827 -0.077410670215817 0.861519864279881 + 29 -0.650622360853076 -0.318342270459832 0.949889736685751 + 29 0.664042939956364 0.167487196356489 -0.114419895004465 + 29 0.661412541896615 0.660648190730936 -0.291761570773917 + 29 -0.414655552974795 -0.672459994798593 -1.300338516929849 + 29 -0.437365200379749 -0.213875653452070 0.072253421255143 + 29 0.014919014262318 0.271517727318217 -0.048948480573348 + 29 -0.453474991266898 -0.113123181052915 -0.261708623455123 + 29 -0.487488123562402 0.838545558230140 0.254849975951064 + 29 -0.421489092676722 -0.601720284085897 -0.798590886147194 + 29 0.516617185519799 -0.392591593518187 0.711988309321629 + 29 -0.374155733006974 0.660600406483700 -0.327946690467032 + 29 -1.063019571943476 -0.395757896160023 0.055973745912430 + 29 0.536391167741345 0.341635821528637 -0.316014497995122 + 29 -0.422659411996388 -1.184217687442478 -0.955983366573106 + Velocity (bohr/fs) + 29 0.003132932764095 -0.001334188403108 -0.004294080548282 + 29 0.004297227038577 -0.012428473160637 0.002205614638478 + 29 0.001892844271390 0.004162660903996 0.004263205755534 + 29 -0.006158445244743 -0.000592510448012 -0.002563596198511 + 29 -0.000816422243653 0.001578644967040 -0.000119688311105 + 29 0.002302955401200 -0.002832396777778 0.004961503938543 + 29 0.001618018046978 0.003212126274786 0.009133108269025 + 29 -0.008071232022059 -0.005275786413198 0.004266263792566 + 29 -0.003459753063115 0.006591638249610 -0.000134711606818 + 29 0.005234295560271 -0.000904663053967 -0.002985431879380 + 29 -0.003298410309231 -0.000179046955842 -0.000260776074382 + 29 0.001401722283424 -0.001266144168039 0.004223508734255 + 29 -0.002832876743185 -0.000786677037107 -0.000068733065915 + 29 0.006571880112651 0.001634121934783 -0.000520137030817 + 29 -0.006048288579484 -0.009005992513086 0.003804266321704 + 29 0.005436286046502 0.003930105910250 0.003980483918669 + 29 0.000153296751025 -0.003127334964047 0.006448210650669 + 29 0.004504175992860 0.004486374710300 0.001261307848988 + 29 -0.000444379555309 0.000926955895486 0.000577813760621 + 29 0.006590600033611 -0.003525817372209 -0.000128005459337 + 29 0.002058839087744 0.003619057927268 0.002865060930703 + 29 -0.000980040745944 -0.002000007010903 0.010709598120104 + 29 0.009299174734037 0.001689719449307 0.006066487637021 + 29 0.003593416700343 -0.004997279991426 0.005480043400949 + 29 -0.005640391779087 -0.004506738407208 -0.003081548148798 + 29 -0.003818844013442 0.002566032532064 0.006383891514399 + 29 -0.004504776781107 0.006501276213213 0.006531470091094 + 29 0.005021319210607 0.000059698316308 -0.004809324607723 + 29 0.000922526907879 -0.006957477277284 0.001481180951232 + 29 -0.000951623785274 0.000768241503883 0.005143912909040 + 29 -0.000489519787231 0.008957874259122 0.004613723098288 + 29 -0.001050467455918 0.004760266874972 -0.002656916978684 + 29 0.000418643573218 0.000859623508683 -0.001287883590747 + 29 -0.001271788390096 0.009283337215299 0.000473904807635 + 29 -0.003009684174456 -0.002453647234779 0.007607943168064 + 29 -0.000735758744419 -0.004856443818431 -0.001099640252043 + 29 0.000796566215236 -0.007286021745461 0.005055742998193 + 29 0.008118609912105 0.009730255413124 0.000527724706725 + 29 -0.003621352155902 0.000059214645698 -0.001131238026728 + 29 -0.007013471695156 0.003729678549735 0.007832175813581 + 29 -0.007440417373093 -0.004875087715927 -0.001230494134835 + 29 0.001379006176849 -0.000167168901462 -0.000113811299289 + 29 0.001479987102553 -0.000703060373252 0.001199048606264 + 29 0.003013010462638 -0.001351996369242 -0.006472520165942 + 29 -0.005516764355990 0.002818561018755 0.007630647468103 + 29 0.003181862252945 -0.008360197915142 0.003893559330284 + 29 0.006119654437357 0.001672604838185 0.000515291209392 + 29 -0.002934315830147 0.002108434819089 0.003731613131415 + 29 0.003243094040671 -0.002863728417374 0.002609021857011 + 29 -0.000236885641155 0.003028999079725 -0.009399638906912 + 29 0.004348892321439 0.000002647516444 0.006282742218465 + 29 0.009281524300949 0.002241262781477 -0.006539357560158 + 29 -0.003745070443032 -0.002222257376453 0.001720528566635 + 29 0.003181765477315 0.002113773666532 -0.001384821742137 + 29 0.006566792690391 0.006300607908092 0.001879699805192 + 29 -0.002502261841995 -0.007001758607859 -0.006702231272828 + 29 -0.002998298258736 0.009643608663090 0.000438391876829 + 29 -0.003886733646286 -0.001818868777215 0.002499447401502 + 29 0.006123090260046 0.001908687298303 0.001612398857657 + 29 0.006656404537481 -0.006047559116974 0.006802379456995 + 29 0.002560437590700 -0.001004311505943 -0.006033885413222 + 29 -0.003733394961514 0.002018447578583 0.003424870915953 + 29 0.000591596169833 -0.002199815911654 -0.002342397085747 + 29 0.005461462515550 -0.005301431932630 0.009281294459702 + 29 -0.005732084057992 0.000226870290337 0.010590480740783 + 29 -0.003776656649163 -0.000025205797222 -0.007352102299812 + 29 0.002175943702142 -0.006195151880736 0.003316318393550 + 29 0.003338880317155 -0.006147161664014 -0.004025762383022 + 29 -0.006208817663731 0.002407322285997 0.004587620169021 + 29 -0.007955462177628 0.004999086945917 0.003218340419897 + 29 0.005364563280338 -0.001918786082234 -0.004189414196731 + 29 -0.002178530408597 -0.010627997556675 -0.007516367237502 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459084E+06 + 29 0.1662364467E+03 -0.1678632989E+04 0.1899682678E+02 + 29 0.1662312180E+03 -0.1678848276E+04 0.1899703801E+02 + 29 0.1661655209E+03 -0.1678853968E+04 0.1899795542E+02 + 29 0.1661608252E+03 -0.1678507292E+04 0.1900276044E+02 + 29 0.1662444744E+03 -0.1678527601E+04 0.1900370570E+02 + 29 0.1661683978E+03 -0.1678496777E+04 0.1900118699E+02 + 29 0.1663007271E+03 -0.1678110733E+04 0.1900633581E+02 + 29 0.1662468833E+03 -0.1678772011E+04 0.1899458324E+02 + 29 0.1662375483E+03 -0.1678730187E+04 0.1899897043E+02 + 29 0.1662744794E+03 -0.1678785647E+04 0.1899915074E+02 + 29 0.1661813376E+03 -0.1678711132E+04 0.1900244863E+02 + 29 0.1662392944E+03 -0.1678592453E+04 0.1899848144E+02 + 29 0.1661858722E+03 -0.1678580085E+04 0.1899945849E+02 + 29 0.1662332401E+03 -0.1678394690E+04 0.1900332599E+02 + 29 0.1662180736E+03 -0.1679043847E+04 0.1899451053E+02 + 29 0.1661563340E+03 -0.1678643173E+04 0.1900058819E+02 + 29 0.1662212313E+03 -0.1678659350E+04 0.1899985939E+02 + 29 0.1661881856E+03 -0.1678365320E+04 0.1900207191E+02 + 29 0.1662421497E+03 -0.1678649714E+04 0.1899787143E+02 + 29 0.1661920509E+03 -0.1679082571E+04 0.1899452798E+02 + 29 0.1662304926E+03 -0.1678543439E+04 0.1900097841E+02 + 29 0.1662368389E+03 -0.1679026937E+04 0.1899441891E+02 + 29 0.1662941287E+03 -0.1678257096E+04 0.1900277034E+02 + 29 0.1661934021E+03 -0.1678678929E+04 0.1899744789E+02 + 29 0.1662538650E+03 -0.1678758404E+04 0.1899581829E+02 + 29 0.1662458003E+03 -0.1678311995E+04 0.1900419459E+02 + 29 0.1661780222E+03 -0.1678611242E+04 0.1899705435E+02 + 29 0.1662790848E+03 -0.1678501951E+04 0.1899961732E+02 + 29 0.1662660907E+03 -0.1678122587E+04 0.1900622618E+02 + 29 0.1662822703E+03 -0.1678284081E+04 0.1900002848E+02 + 29 0.1662343856E+03 -0.1678413683E+04 0.1900151305E+02 + 29 0.1663194027E+03 -0.1677892443E+04 0.1900363613E+02 + 29 0.1661952286E+03 -0.1678441400E+04 0.1900221607E+02 + 29 0.1662478282E+03 -0.1678170231E+04 0.1900621795E+02 + 29 0.1661589472E+03 -0.1678747465E+04 0.1899465316E+02 + 29 0.1661339961E+03 -0.1678979694E+04 0.1899481804E+02 + 29 0.1662689725E+03 -0.1678688831E+04 0.1899978742E+02 + 29 0.1661833224E+03 -0.1678907322E+04 0.1899753555E+02 + 29 0.1661677535E+03 -0.1678910662E+04 0.1899196130E+02 + 29 0.1663518757E+03 -0.1678329316E+04 0.1900331559E+02 + 29 0.1662319700E+03 -0.1678229403E+04 0.1900437609E+02 + 29 0.1661769605E+03 -0.1678787034E+04 0.1899614343E+02 + 29 0.1662735245E+03 -0.1678451465E+04 0.1899975440E+02 + 29 0.1662032237E+03 -0.1678452719E+04 0.1900166416E+02 + 29 0.1662321828E+03 -0.1678767840E+04 0.1899894390E+02 + 29 0.1662388282E+03 -0.1678565329E+04 0.1899819474E+02 + 29 0.1663003269E+03 -0.1678209090E+04 0.1900347008E+02 + 29 0.1661440734E+03 -0.1678923978E+04 0.1899368861E+02 + 29 0.1661811630E+03 -0.1678253671E+04 0.1900463650E+02 + 29 0.1662746809E+03 -0.1678263133E+04 0.1899941257E+02 + 29 0.1663218147E+03 -0.1678367231E+04 0.1900132168E+02 + 29 0.1662416823E+03 -0.1678282873E+04 0.1900281440E+02 + 29 0.1662470701E+03 -0.1678490741E+04 0.1899759849E+02 + 29 0.1664065273E+03 -0.1677935898E+04 0.1900249715E+02 + 29 0.1662654307E+03 -0.1678201879E+04 0.1900160665E+02 + 29 0.1662621740E+03 -0.1678170236E+04 0.1900229975E+02 + 29 0.1661851265E+03 -0.1678458945E+04 0.1899991804E+02 + 29 0.1662694826E+03 -0.1678270552E+04 0.1900047913E+02 + 29 0.1663776790E+03 -0.1678234290E+04 0.1900065956E+02 + 29 0.1662585186E+03 -0.1678012994E+04 0.1900370598E+02 + 29 0.1662546386E+03 -0.1678351886E+04 0.1899927539E+02 + 29 0.1662865348E+03 -0.1678583834E+04 0.1899541276E+02 + 29 0.1662074525E+03 -0.1678121205E+04 0.1900449029E+02 + 29 0.1661538284E+03 -0.1678790801E+04 0.1899519106E+02 + 29 0.1662476159E+03 -0.1678239691E+04 0.1899956826E+02 + 29 0.1661698207E+03 -0.1678861487E+04 0.1899526762E+02 + 29 0.1662702574E+03 -0.1677984594E+04 0.1900665423E+02 + 29 0.1662447897E+03 -0.1678300266E+04 0.1899978690E+02 + 29 0.1663481554E+03 -0.1677786636E+04 0.1900336374E+02 + 29 0.1662196117E+03 -0.1678168095E+04 0.1900372492E+02 + 29 0.1662341409E+03 -0.1678739733E+04 0.1899830619E+02 + 29 0.1662738687E+03 -0.1678386291E+04 0.1899986887E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9100000000E+02, Etot,Ep,Ek (eV) = -0.3576733258E+06 -0.3576767864E+06 0.3460651467E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9100000000E+02 0.37184E+03 0.50000E+03 0.54186E+03 0.10000E+03 0.49309E+05 + TOTAL MOMENTUM + 0.14988E+01 -0.13867E+01 0.63144E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9398236809E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718538E+03 0.141346E+00 0.550186E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.141362E+00 0.720707E+03 -0.192721E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.550434E-01 -0.192687E+00 0.719819E+03 + Pressure Internal(Hartree/bohr^3) + -0.4577727422E-02 -0.9005496468E-06 -0.3505966834E-06 + -0.9005496468E-06 -0.4591548865E-02 0.1227694893E-05 + -0.3505966834E-06 0.1227694893E-05 -0.4585893723E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002840442405867 0.996442811939263 0.988543912970462 1 1 1 + 29 0.158157183996134 0.155629036414459 0.983224399617105 1 1 1 + 29 0.159646981924008 0.986998833979666 0.247771454326042 1 1 1 + 29 0.000985671063927 0.168400433042147 0.258477386361337 1 1 1 + 29 0.968362983296736 0.001292028126447 0.474271096763025 1 1 1 + 29 0.167207076313294 0.146336237069288 0.515349095313720 1 1 1 + 29 0.180480551912144 0.992599199134352 0.753086276020511 1 1 1 + 29 0.992107050797740 0.151193679392772 0.736800725638207 1 1 1 + 29 0.986702156496995 0.319402871233861 0.023410293601114 1 1 1 + 29 0.152544165271843 0.477047964862234 0.020242062418001 1 1 1 + 29 0.164072743569882 0.337207242542822 0.297084331759406 1 1 1 + 29 0.010236586672935 0.514240659048127 0.278707400277183 1 1 1 + 29 0.996659854088547 0.331327436574468 0.504021050414490 1 1 1 + 29 0.170861925544487 0.504260060524753 0.537655418134410 1 1 1 + 29 0.188399919995142 0.317756490651197 0.742425524962336 1 1 1 + 29 0.996298168501137 0.492579987761964 0.776544449148465 1 1 1 + 29 0.990223408770448 0.679342582512492 0.008176038999141 1 1 1 + 29 0.167594930858176 0.832594483079606 0.995170588029030 1 1 1 + 29 0.177139735525305 0.670035149467349 0.287153885966727 1 1 1 + 29 0.007504995058184 0.815762315422617 0.268789973421175 1 1 1 + 29 0.999604006492399 0.661539639379007 0.535559278560135 1 1 1 + 29 0.185183831196805 0.825237211370848 0.531144831209928 1 1 1 + 29 0.164035113282650 0.648861294256979 0.788579889103231 1 1 1 + 29 0.005746083976117 0.849140163455728 0.731342026572627 1 1 1 + 29 0.327833570189665 0.010800570780021 0.018417956703810 1 1 1 + 29 0.503062141121163 0.161316177171558 0.973221376207340 1 1 1 + 29 0.501327457743469 0.010875605025634 0.250677928802783 1 1 1 + 29 0.329264692494313 0.163053077851950 0.271152245331713 1 1 1 + 29 0.350618171640830 0.004688148543891 0.494676617572556 1 1 1 + 29 0.512490035782092 0.180390052003129 0.505199160893371 1 1 1 + 29 0.518654548912761 0.008141135440066 0.718843216850083 1 1 1 + 29 0.345260710001779 0.160888005472936 0.735748747626897 1 1 1 + 29 0.326825392144553 0.311741937355039 0.022915073976165 1 1 1 + 29 0.498769472991129 0.506029781635543 0.021006397116139 1 1 1 + 29 0.502997002694783 0.321975669713638 0.231551698962420 1 1 1 + 29 0.329638050725244 0.498072882124402 0.256519163652270 1 1 1 + 29 0.352936491673149 0.325854629685653 0.510480705468673 1 1 1 + 29 0.504029359275846 0.504054273068499 0.509514343264273 1 1 1 + 29 0.498953029801520 0.337802702082792 0.782689467516663 1 1 1 + 29 0.323707660939151 0.497661850699537 0.827105153728108 1 1 1 + 29 0.329175152584196 0.673822404044319 0.037986612662062 1 1 1 + 29 0.512145855122969 0.826512234231903 0.020886860045903 1 1 1 + 29 0.499883770077613 0.666460793743194 0.287458186125526 1 1 1 + 29 0.338249485360014 0.844866314710498 0.252590872579020 1 1 1 + 29 0.331723296829489 0.654166232463181 0.559581051191573 1 1 1 + 29 0.505971958030361 0.824584538008777 0.507721280490786 1 1 1 + 29 0.502777081038114 0.660036333830090 0.786661146880600 1 1 1 + 29 0.349805407223017 0.837749195817675 0.781783712422980 1 1 1 + 29 0.665984268222375 0.999416780431101 0.979348851382600 1 1 1 + 29 0.839578072674082 0.157790003640365 0.980235287755752 1 1 1 + 29 0.818936248011115 0.011941386638061 0.243002138656017 1 1 1 + 29 0.661104334264919 0.165715175201451 0.220864843686802 1 1 1 + 29 0.675229134156083 0.008376128132451 0.488478054731183 1 1 1 + 29 0.826111491634856 0.183916251097055 0.501677723258631 1 1 1 + 29 0.828613015829954 0.999913243059803 0.741645543884722 1 1 1 + 29 0.681047572375291 0.175655546439731 0.738559585474459 1 1 1 + 29 0.680508355902619 0.347897118856566 0.995307672650151 1 1 1 + 29 0.847678787681680 0.496765682120131 0.037690327732288 1 1 1 + 29 0.820266351570034 0.321804531301216 0.262867163980035 1 1 1 + 29 0.668959746291204 0.502005278393610 0.247950729931179 1 1 1 + 29 0.667251815182905 0.350745963932944 0.504077269902165 1 1 1 + 29 0.831698636813684 0.494425632396231 0.473535308389293 1 1 1 + 29 0.833769329913236 0.338605872674531 0.754362673622437 1 1 1 + 29 0.676432063006290 0.509645618815663 0.755641927642336 1 1 1 + 29 0.668689334860812 0.663837360535590 0.006715559377740 1 1 1 + 29 0.823230079709114 0.847793628752534 0.006718367388049 1 1 1 + 29 0.828632322386352 0.665545044353325 0.241244540248814 1 1 1 + 29 0.671270791299457 0.829844526506629 0.267049271523010 1 1 1 + 29 0.667530021621126 0.663044593942546 0.498934968003892 1 1 1 + 29 0.821234528649346 0.823850027654217 0.503942276451451 1 1 1 + 29 0.842208362465903 0.673635181903026 0.758752994141804 1 1 1 + 29 0.659640105237638 0.812689935350963 0.739189849480098 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002840442405866 -0.003557188060737 -0.011456087029538 1 1 1 + 29 0.158157183996134 0.155629036414460 -0.016775600382893 1 1 1 + 29 0.159646981924009 -0.013001166020335 0.247771454326042 1 1 1 + 29 0.000985671063928 0.168400433042147 0.258477386361337 1 1 1 + 29 -0.031637016703263 0.001292028126446 0.474271096763024 1 1 1 + 29 0.167207076313295 0.146336237069288 0.515349095313721 1 1 1 + 29 0.180480551912143 -0.007400800865649 0.753086276020513 1 1 1 + 29 -0.007892949202259 0.151193679392773 0.736800725638208 1 1 1 + 29 -0.013297843503004 0.319402871233862 0.023410293601115 1 1 1 + 29 0.152544165271843 0.477047964862235 0.020242062418001 1 1 1 + 29 0.164072743569882 0.337207242542822 0.297084331759407 1 1 1 + 29 0.010236586672936 0.514240659048127 0.278707400277183 1 1 1 + 29 -0.003340145911453 0.331327436574468 0.504021050414490 1 1 1 + 29 0.170861925544487 0.504260060524753 0.537655418134410 1 1 1 + 29 0.188399919995142 0.317756490651196 0.742425524962336 1 1 1 + 29 -0.003701831498862 0.492579987761963 0.776544449148467 1 1 1 + 29 -0.009776591229551 0.679342582512490 0.008176038999142 1 1 1 + 29 0.167594930858176 0.832594483079605 -0.004829411970970 1 1 1 + 29 0.177139735525304 0.670035149467349 0.287153885966727 1 1 1 + 29 0.007504995058184 0.815762315422617 0.268789973421174 1 1 1 + 29 -0.000395993507600 0.661539639379007 0.535559278560135 1 1 1 + 29 0.185183831196805 0.825237211370848 0.531144831209928 1 1 1 + 29 0.164035113282650 0.648861294256980 0.788579889103230 1 1 1 + 29 0.005746083976117 0.849140163455728 0.731342026572626 1 1 1 + 29 0.327833570189665 0.010800570780022 0.018417956703810 1 1 1 + 29 0.503062141121163 0.161316177171558 -0.026778623792660 1 1 1 + 29 0.501327457743468 0.010875605025633 0.250677928802784 1 1 1 + 29 0.329264692494313 0.163053077851950 0.271152245331713 1 1 1 + 29 0.350618171640830 0.004688148543892 0.494676617572556 1 1 1 + 29 0.512490035782093 0.180390052003130 0.505199160893371 1 1 1 + 29 0.518654548912761 0.008141135440066 0.718843216850084 1 1 1 + 29 0.345260710001779 0.160888005472936 0.735748747626897 1 1 1 + 29 0.326825392144554 0.311741937355039 0.022915073976165 1 1 1 + 29 0.498769472991130 0.506029781635543 0.021006397116139 1 1 1 + 29 0.502997002694783 0.321975669713639 0.231551698962421 1 1 1 + 29 0.329638050725244 0.498072882124402 0.256519163652270 1 1 1 + 29 0.352936491673149 0.325854629685653 0.510480705468673 1 1 1 + 29 0.504029359275846 0.504054273068499 0.509514343264274 1 1 1 + 29 0.498953029801519 0.337802702082792 0.782689467516663 1 1 1 + 29 0.323707660939151 0.497661850699537 0.827105153728109 1 1 1 + 29 0.329175152584195 0.673822404044320 0.037986612662063 1 1 1 + 29 0.512145855122969 0.826512234231902 0.020886860045903 1 1 1 + 29 0.499883770077613 0.666460793743193 0.287458186125526 1 1 1 + 29 0.338249485360014 0.844866314710500 0.252590872579019 1 1 1 + 29 0.331723296829489 0.654166232463180 0.559581051191573 1 1 1 + 29 0.505971958030362 0.824584538008777 0.507721280490787 1 1 1 + 29 0.502777081038114 0.660036333830089 0.786661146880600 1 1 1 + 29 0.349805407223017 0.837749195817674 0.781783712422980 1 1 1 + 29 0.665984268222375 -0.000583219568900 -0.020651148617401 1 1 1 + 29 0.839578072674082 0.157790003640366 -0.019764712244248 1 1 1 + 29 0.818936248011115 0.011941386638061 0.243002138656017 1 1 1 + 29 0.661104334264919 0.165715175201451 0.220864843686802 1 1 1 + 29 0.675229134156083 0.008376128132451 0.488478054731184 1 1 1 + 29 0.826111491634856 0.183916251097054 0.501677723258631 1 1 1 + 29 0.828613015829956 -0.000086756940197 0.741645543884723 1 1 1 + 29 0.681047572375291 0.175655546439732 0.738559585474459 1 1 1 + 29 0.680508355902620 0.347897118856567 -0.004692327349849 1 1 1 + 29 0.847678787681681 0.496765682120130 0.037690327732287 1 1 1 + 29 0.820266351570035 0.321804531301217 0.262867163980034 1 1 1 + 29 0.668959746291204 0.502005278393611 0.247950729931179 1 1 1 + 29 0.667251815182905 0.350745963932943 0.504077269902165 1 1 1 + 29 0.831698636813683 0.494425632396229 0.473535308389292 1 1 1 + 29 0.833769329913236 0.338605872674531 0.754362673622437 1 1 1 + 29 0.676432063006290 0.509645618815664 0.755641927642336 1 1 1 + 29 0.668689334860811 0.663837360535590 0.006715559377742 1 1 1 + 29 0.823230079709114 0.847793628752533 0.006718367388048 1 1 1 + 29 0.828632322386353 0.665545044353326 0.241244540248814 1 1 1 + 29 0.671270791299455 0.829844526506630 0.267049271523010 1 1 1 + 29 0.667530021621126 0.663044593942545 0.498934968003892 1 1 1 + 29 0.821234528649344 0.823850027654218 0.503942276451452 1 1 1 + 29 0.842208362465903 0.673635181903026 0.758752994141805 1 1 1 + 29 0.659640105237639 0.812689935350963 0.739189849480098 1 1 1 + Force (-force, eV/Angstrom) + 29 0.380859197928804 0.265525392816935 -0.720119274947525 + 29 -0.035755776635904 -0.706710273013064 -0.696556536262035 + 29 0.146565375846719 -0.579202042674259 -0.678058361958137 + 29 -0.124277607937246 0.459149967795477 0.108040502254206 + 29 -1.218178129483094 0.339892463190692 -0.411141987885466 + 29 0.401373089755030 -0.356726823465265 0.703286552971722 + 29 0.133639753303317 -0.259236476285231 0.156011136907319 + 29 -0.673743765136244 -0.718121056700992 0.085083414332428 + 29 -0.798373204786922 -0.418285803519778 0.568471819110258 + 29 -0.010882094944827 -0.201628202220116 -0.378480012745854 + 29 -0.529252370027687 0.498387626348201 0.681726821922621 + 29 -0.053122785061698 0.335051485428108 0.352713857231625 + 29 -0.238732240434805 -0.272774073026280 -0.616109826191945 + 29 0.042587935620588 0.738204983307932 0.354969781683657 + 29 1.180241119646753 -0.486489276167363 -0.270784185307179 + 29 -0.031970646373390 0.039836012016529 0.434990598319370 + 29 -0.632698167396910 0.329754192010090 0.186404205578103 + 29 0.179346747730695 0.122800600996337 -0.452855752371089 + 29 -0.011119909504691 0.143506466503296 0.293161760708783 + 29 0.453943860945480 -0.640173271279224 -0.224286931501321 + 29 -0.349976090026724 -0.230581981661867 0.560550230171974 + 29 0.151749538296229 -0.318843496178674 0.458694386933070 + 29 0.269923980639495 -1.027631753697056 0.001621659634840 + 29 0.464145166690885 0.589262417616488 -0.383207086410554 + 29 -0.601169735034301 0.284287532310976 0.539589229593025 + 29 -0.142674849659257 0.168381652131404 -0.757258460987966 + 29 -0.491268148632880 0.543416957280672 0.283078328031353 + 29 0.203014175709790 -0.269435496032699 0.331885277847413 + 29 0.656668208065213 0.826766143859789 -0.511024069747844 + 29 -0.400040218358695 0.305000595274867 0.488521861780426 + 29 0.402450017914055 0.758536334023680 -0.888521469619099 + 29 0.297548036002356 0.268133321176073 -0.801041813735955 + 29 0.233566872721674 -0.331052719727794 0.200770616834304 + 29 -0.355405491709192 0.316939702857361 -0.449578637359748 + 29 -0.063877065063607 -0.641385096334519 -0.400166748332096 + 29 -0.169066164793941 0.353000093266012 -0.424051413312373 + 29 0.574830673878013 -1.123164247862604 0.426897054255385 + 29 0.431436004682228 0.508999806558583 -0.393674728349755 + 29 -0.178898674866596 -0.503432482885576 0.762157345909153 + 29 -0.628107097208785 0.240349257162887 1.428360898771354 + 29 -0.433411746406767 0.132657972850239 0.512568606223188 + 29 0.302747469181084 -0.534535675483823 -0.055667855591193 + 29 0.655973841848000 0.094571023196919 1.298099938988936 + 29 -0.024168436837703 0.478072175869467 -0.431257607160889 + 29 -0.617132131713422 -0.284621576943726 0.723922740857575 + 29 0.839790779938914 -0.609417579225869 -0.073694040699924 + 29 0.656974393208044 0.104542152111828 0.871221471390187 + 29 -0.079166757067009 0.014910068993982 0.457199959999566 + 29 0.407976794200980 0.032070512569343 -0.280217964668293 + 29 0.535372776928465 -0.350890874590510 -0.843965221799298 + 29 -0.648046271267413 0.345663797755585 0.457990787958992 + 29 -0.224574620881485 -0.288270954833668 -0.362957005744276 + 29 0.315342279968590 0.225269260051919 -0.106365326964583 + 29 -0.208129295449592 1.052850490214007 0.200083073239171 + 29 0.199194265088649 0.688033646974413 0.096468911644636 + 29 1.039720879274115 -0.031002967055736 -0.705856724096373 + 29 0.631469916327857 0.723808772363397 -0.143232880868912 + 29 0.154228847542128 -0.096672065651608 0.874518269741375 + 29 -0.638188903309441 -0.318691760339130 0.960331717241181 + 29 0.704734639961960 0.137404701836580 -0.090758931026329 + 29 0.674557523264838 0.670866402693052 -0.320454927710934 + 29 -0.439035126997754 -0.674582364733264 -1.312909580601282 + 29 -0.434133334227142 -0.223868316607532 0.065159520466888 + 29 0.026820372132828 0.242043226844470 -0.018916331737607 + 29 -0.479391327510063 -0.108930878743806 -0.242848536299946 + 29 -0.505848858824540 0.848947884847067 0.239522645166256 + 29 -0.421624193348660 -0.630805146985326 -0.803921311892454 + 29 0.521446805158643 -0.416970351048444 0.698497653399361 + 29 -0.413792353137899 0.693215143421329 -0.309497304496957 + 29 -1.096970466308292 -0.387673803611086 0.063467713703265 + 29 0.558604309571055 0.341504209389830 -0.339191043784210 + 29 -0.434458274854455 -1.224210087844344 -1.014156020567473 + Velocity (bohr/fs) + 29 0.002741003198947 -0.001282538168625 -0.003703163151533 + 29 0.003912310771641 -0.011091895045861 0.002190342178729 + 29 0.001678366857366 0.003937092957282 0.004053872784551 + 29 -0.005557041679587 -0.000663940070854 -0.002355169700452 + 29 -0.000409840363970 0.001342031526438 0.000002029432648 + 29 0.001981584707721 -0.002472636212137 0.004312773902873 + 29 0.001432791066373 0.002987750012624 0.008251481242446 + 29 -0.007147235657693 -0.004595030586396 0.003851029286317 + 29 -0.002924143704629 0.006099214745668 -0.000277871730186 + 29 0.004757557560168 -0.000764766566295 -0.002610489018471 + 29 -0.002848927748199 -0.000297215164933 -0.000424132537673 + 29 0.001286589445822 -0.001241023721044 0.003736582393879 + 29 -0.002507703977284 -0.000639394374921 0.000105122402756 + 29 0.005953647646619 0.001282623042582 -0.000571413540570 + 29 -0.005811680523101 -0.008042935187987 0.003526553191352 + 29 0.004942943995481 0.003556875476689 0.003494012515982 + 29 0.000311298209306 -0.002928718252088 0.005802334609313 + 29 0.004041189543656 0.004039950745944 0.001266398905378 + 29 -0.000401998417708 0.000802199057857 0.000442602865429 + 29 0.005858469504251 -0.003026921907317 -0.000056567326418 + 29 0.001962128525011 0.003348883831512 0.002447314912802 + 29 -0.000931341208734 -0.001728303404063 0.009595986788415 + 29 0.008371071283791 0.001813250173017 0.005505762007633 + 29 0.003135877904967 -0.004698076496823 0.005078537152020 + 29 -0.004960200353804 -0.004169280298383 -0.002947022511260 + 29 -0.003427091358063 0.002283564670030 0.006001445311234 + 29 -0.003956283357217 0.005751832187246 0.005852131039876 + 29 0.004504108891239 0.000128878032987 -0.004458346586944 + 29 0.000658368257475 -0.006541670916156 0.001483437544809 + 29 -0.000755094214722 0.000614493451969 0.004537057369486 + 29 -0.000553156980796 0.007926795239259 0.004430260744723 + 29 -0.001035812292610 0.004250179814107 -0.002195154020307 + 29 0.000316615453009 0.000871573412230 -0.001223979986792 + 29 -0.001057429310121 0.008342310722198 0.000550689264578 + 29 -0.002715336102169 -0.002053316647784 0.007015764590045 + 29 -0.000622183775410 -0.004504228367511 -0.000883267977045 + 29 0.000567362481109 -0.006309507237155 0.004473490621444 + 29 0.007253583703709 0.008695381355838 0.000584740653906 + 29 -0.003238826014238 0.000189751835483 -0.001237261073428 + 29 -0.006197227657365 0.003323582377026 0.006720199478422 + 29 -0.006637072948639 -0.004462824805577 -0.001260428055185 + 29 0.001169288046587 -0.000006436856086 -0.000087998809953 + 29 0.001165278229911 -0.000663723225388 0.000735448001354 + 29 0.002741462949373 -0.001357840715830 -0.005759135897835 + 29 -0.004842258798785 0.002636145343990 0.006727480997725 + 29 0.002661687012522 -0.007424219413058 0.003553776739087 + 29 0.005377016252118 0.001490669559783 0.000229738901959 + 29 -0.002644615197361 0.001910535506634 0.003262089006982 + 29 0.002832743483138 -0.002609714707843 0.002444407132924 + 29 -0.000360480401374 0.002845764973740 -0.008304922513541 + 29 0.004126429327133 -0.000090851411866 0.005580477683404 + 29 0.008487136144743 0.002113364299648 -0.005836236946947 + 29 -0.003485632253961 -0.002078420769268 0.001592092820689 + 29 0.002946854825239 0.001632367269003 -0.001311755353519 + 29 0.005907604200744 0.005533803090125 0.001681507290079 + 29 -0.002557508838205 -0.006349642608585 -0.005892104715360 + 29 -0.002893083853652 0.008557999978477 0.000435754316692 + 29 -0.003571544997823 -0.001626542870509 0.002030365824951 + 29 0.005732152186645 0.001819015660440 0.001201666040356 + 29 0.005852451532318 -0.005529000602292 0.006200248415583 + 29 0.002140442164107 -0.001093442852854 -0.005391116654672 + 29 -0.003270716009318 0.002015749249333 0.003465115039405 + 29 0.000656024805618 -0.001936123706445 -0.002144187396976 + 29 0.004949777205423 -0.004880547723189 0.008430718468947 + 29 -0.005073404840506 0.000236233016640 0.009678363229249 + 29 -0.003290863595228 -0.000253750281923 -0.006738609394704 + 29 0.002089707595667 -0.005452573170849 0.003228332338320 + 29 0.002887525379256 -0.005466898049912 -0.003845777559023 + 29 -0.005525799126021 0.001999070568737 0.004249816155618 + 29 -0.006922906399806 0.004643136549876 0.002903837042324 + 29 0.004717750646025 -0.001834486983125 -0.003711643920138 + 29 -0.001859432269336 -0.009313855223693 -0.006550466209591 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459079E+06 + 29 0.1662395006E+03 -0.1678638716E+04 0.1899689726E+02 + 29 0.1662352779E+03 -0.1678831988E+04 0.1899695489E+02 + 29 0.1661634532E+03 -0.1678849418E+04 0.1899786437E+02 + 29 0.1661592452E+03 -0.1678504630E+04 0.1900272045E+02 + 29 0.1662459810E+03 -0.1678536034E+04 0.1900388026E+02 + 29 0.1661660576E+03 -0.1678509331E+04 0.1900114609E+02 + 29 0.1663064335E+03 -0.1678065178E+04 0.1900624351E+02 + 29 0.1662523549E+03 -0.1678747919E+04 0.1899469266E+02 + 29 0.1662356789E+03 -0.1678736370E+04 0.1899895223E+02 + 29 0.1662791009E+03 -0.1678761786E+04 0.1899932478E+02 + 29 0.1661799545E+03 -0.1678715862E+04 0.1900238270E+02 + 29 0.1662365007E+03 -0.1678590421E+04 0.1899830695E+02 + 29 0.1661862404E+03 -0.1678577580E+04 0.1899944090E+02 + 29 0.1662310215E+03 -0.1678406872E+04 0.1900327311E+02 + 29 0.1662157765E+03 -0.1679050651E+04 0.1899442937E+02 + 29 0.1661541441E+03 -0.1678660375E+04 0.1900056978E+02 + 29 0.1662194907E+03 -0.1678677533E+04 0.1899987898E+02 + 29 0.1661910356E+03 -0.1678357674E+04 0.1900207512E+02 + 29 0.1662428258E+03 -0.1678649243E+04 0.1899788576E+02 + 29 0.1661926943E+03 -0.1679078969E+04 0.1899449359E+02 + 29 0.1662316797E+03 -0.1678540560E+04 0.1900103036E+02 + 29 0.1662371791E+03 -0.1679035616E+04 0.1899450969E+02 + 29 0.1662976288E+03 -0.1678204387E+04 0.1900262991E+02 + 29 0.1661930365E+03 -0.1678676869E+04 0.1899743910E+02 + 29 0.1662588715E+03 -0.1678747076E+04 0.1899603806E+02 + 29 0.1662428251E+03 -0.1678307356E+04 0.1900403662E+02 + 29 0.1661780902E+03 -0.1678606458E+04 0.1899695550E+02 + 29 0.1662772723E+03 -0.1678504144E+04 0.1899962225E+02 + 29 0.1662623178E+03 -0.1678161126E+04 0.1900630151E+02 + 29 0.1662884563E+03 -0.1678256689E+04 0.1900014676E+02 + 29 0.1662338645E+03 -0.1678397299E+04 0.1900129690E+02 + 29 0.1663257649E+03 -0.1677893051E+04 0.1900381396E+02 + 29 0.1661962028E+03 -0.1678445380E+04 0.1900229689E+02 + 29 0.1662449745E+03 -0.1678156299E+04 0.1900603114E+02 + 29 0.1661567712E+03 -0.1678750325E+04 0.1899461532E+02 + 29 0.1661323873E+03 -0.1678975818E+04 0.1899476680E+02 + 29 0.1662707443E+03 -0.1678688329E+04 0.1899988635E+02 + 29 0.1661828927E+03 -0.1678898505E+04 0.1899730130E+02 + 29 0.1661656657E+03 -0.1678914435E+04 0.1899184821E+02 + 29 0.1663610043E+03 -0.1678325647E+04 0.1900345602E+02 + 29 0.1662345972E+03 -0.1678224385E+04 0.1900443337E+02 + 29 0.1661767343E+03 -0.1678787011E+04 0.1899607186E+02 + 29 0.1662764439E+03 -0.1678460376E+04 0.1899990359E+02 + 29 0.1662014957E+03 -0.1678475958E+04 0.1900172965E+02 + 29 0.1662346325E+03 -0.1678764549E+04 0.1899896540E+02 + 29 0.1662413020E+03 -0.1678569385E+04 0.1899812737E+02 + 29 0.1663032374E+03 -0.1678207853E+04 0.1900353054E+02 + 29 0.1661440783E+03 -0.1678913711E+04 0.1899371170E+02 + 29 0.1661799204E+03 -0.1678265024E+04 0.1900469782E+02 + 29 0.1662777242E+03 -0.1678263918E+04 0.1899945557E+02 + 29 0.1663197954E+03 -0.1678354877E+04 0.1900120175E+02 + 29 0.1662377665E+03 -0.1678289885E+04 0.1900263412E+02 + 29 0.1662445001E+03 -0.1678508003E+04 0.1899754101E+02 + 29 0.1664106077E+03 -0.1677928155E+04 0.1900251231E+02 + 29 0.1662719064E+03 -0.1678195110E+04 0.1900170602E+02 + 29 0.1662624749E+03 -0.1678163738E+04 0.1900215005E+02 + 29 0.1661862547E+03 -0.1678475831E+04 0.1900005148E+02 + 29 0.1662738107E+03 -0.1678275883E+04 0.1900064281E+02 + 29 0.1663816151E+03 -0.1678225135E+04 0.1900073932E+02 + 29 0.1662631205E+03 -0.1677991574E+04 0.1900367684E+02 + 29 0.1662559041E+03 -0.1678363621E+04 0.1899932921E+02 + 29 0.1662886462E+03 -0.1678584216E+04 0.1899546373E+02 + 29 0.1662052709E+03 -0.1678114585E+04 0.1900433731E+02 + 29 0.1661517768E+03 -0.1678774309E+04 0.1899510152E+02 + 29 0.1662480051E+03 -0.1678236428E+04 0.1899946804E+02 + 29 0.1661685947E+03 -0.1678875375E+04 0.1899528262E+02 + 29 0.1662699803E+03 -0.1677966647E+04 0.1900645034E+02 + 29 0.1662450399E+03 -0.1678307606E+04 0.1899984455E+02 + 29 0.1663568552E+03 -0.1677773536E+04 0.1900356350E+02 + 29 0.1662197693E+03 -0.1678178172E+04 0.1900365975E+02 + 29 0.1662336383E+03 -0.1678738429E+04 0.1899826365E+02 + 29 0.1662855774E+03 -0.1678420852E+04 0.1900028252E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9200000000E+02, Etot,Ep,Ek (eV) = -0.3576739139E+06 -0.3576767204E+06 0.2806520906E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9200000000E+02 0.30156E+03 0.50000E+03 0.53924E+03 0.10000E+03 0.49611E+05 + TOTAL MOMENTUM + 0.13644E+01 -0.12621E+01 0.57473E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8908602413E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718435E+03 0.179282E+00 0.689856E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.179278E+00 0.720615E+03 -0.198530E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.689722E-01 -0.198572E+00 0.719699E+03 + Pressure Internal(Hartree/bohr^3) + -0.4577074452E-02 -0.1142173243E-05 -0.4394572593E-06 + -0.1142173243E-05 -0.4590964970E-02 0.1264948730E-05 + -0.4394572593E-06 0.1264948730E-05 -0.4585123772E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002965021706854 0.996381419382010 0.988293603212265 1 1 1 + 29 0.158339048226680 0.155119075353472 0.983384218712830 1 1 1 + 29 0.159723869594730 0.987185646311304 0.248060840655533 1 1 1 + 29 0.000728574701932 0.168366403506542 0.258312258968329 1 1 1 + 29 0.968352470798680 0.001351951692421 0.474275547755633 1 1 1 + 29 0.167296259103130 0.146223947059291 0.515642029857570 1 1 1 + 29 0.180546129973319 0.992739705812377 0.753659206812471 1 1 1 + 29 0.991779975389325 0.150985390653908 0.737067988176539 1 1 1 + 29 0.986571993232643 0.319688927459847 0.023384986025939 1 1 1 + 29 0.152765093095633 0.477013872447785 0.020064256474867 1 1 1 + 29 0.163944191269126 0.337189962638043 0.297047652606061 1 1 1 + 29 0.010296682995444 0.514180707785125 0.278963888303180 1 1 1 + 29 0.996545111625798 0.331299661271723 0.504034828481500 1 1 1 + 29 0.171138003711230 0.504314442809104 0.537611908666348 1 1 1 + 29 0.188121886813929 0.317386527187802 0.742673923902124 1 1 1 + 29 0.996527849565192 0.492744823994795 0.776783184135711 1 1 1 + 29 0.990242281009240 0.679204323374711 0.008578112525012 1 1 1 + 29 0.167781274635156 0.832781164502686 0.995263516695122 1 1 1 + 29 0.177121151963009 0.670071385708006 0.287181632250320 1 1 1 + 29 0.007773780321774 0.815626275541436 0.268788385556221 1 1 1 + 29 0.999697536638477 0.661696710099277 0.535723813884394 1 1 1 + 29 0.185139536724214 0.825159209487501 0.531808209656510 1 1 1 + 29 0.164421822623989 0.648952648839236 0.788963248652593 1 1 1 + 29 0.005888411840938 0.848917955012123 0.731699671511300 1 1 1 + 29 0.327607512540297 0.010605040926523 0.018207093900869 1 1 1 + 29 0.502904048282254 0.161421006427128 0.973647205861840 1 1 1 + 29 0.501147235169769 0.011138814800542 0.251082456388529 1 1 1 + 29 0.329472360175551 0.163060943385756 0.270838323393069 1 1 1 + 29 0.350644145027288 0.004378698428917 0.494785268779598 1 1 1 + 29 0.512457778902141 0.180416446170263 0.505509963926214 1 1 1 + 29 0.518626058294331 0.008503806437503 0.719161017899962 1 1 1 + 29 0.345210546989720 0.161083430386513 0.735604291624007 1 1 1 + 29 0.326838457631221 0.311784710328223 0.022827741430045 1 1 1 + 29 0.498722869423626 0.506414827322948 0.021049455224470 1 1 1 + 29 0.502871399775630 0.321884834275913 0.232044414460404 1 1 1 + 29 0.329610349634232 0.497861323388897 0.256462105043122 1 1 1 + 29 0.352958812350044 0.325569583294562 0.510787728194062 1 1 1 + 29 0.504363064775331 0.504454366592994 0.509559186437901 1 1 1 + 29 0.498803929612892 0.337815028659465 0.782595325606206 1 1 1 + 29 0.323424367175841 0.497814455959090 0.827558121449327 1 1 1 + 29 0.328870080092567 0.673614307096560 0.037893473834409 1 1 1 + 29 0.512198019294928 0.826515670837499 0.020881316046036 1 1 1 + 29 0.499933279711945 0.666429322004156 0.287495789786141 1 1 1 + 29 0.338376916394810 0.844799941207106 0.252194373666962 1 1 1 + 29 0.331502825722295 0.654290594607049 0.560041910012062 1 1 1 + 29 0.506089648294486 0.824244155146991 0.507969509115726 1 1 1 + 29 0.503022097832301 0.660104802021629 0.786668011699537 1 1 1 + 29 0.349683194103380 0.837837781074060 0.782006065337420 1 1 1 + 29 0.666112916720528 0.999295410093772 0.979521997347079 1 1 1 + 29 0.839557597460248 0.157924559689303 0.979665847031510 1 1 1 + 29 0.819132330667493 0.011934753653231 0.243385917038106 1 1 1 + 29 0.661499887110068 0.165815294697128 0.220462260142202 1 1 1 + 29 0.675065123085634 0.008278071024146 0.488590030088508 1 1 1 + 29 0.826249742762722 0.183984670158003 0.501584285955872 1 1 1 + 29 0.828885862214644 0.000165321048746 0.741761619187026 1 1 1 + 29 0.680921583893470 0.175361004733656 0.738156706101376 1 1 1 + 29 0.680369642525161 0.348289333849447 0.995339516439625 1 1 1 + 29 0.847511914318042 0.496690851522100 0.037822539027544 1 1 1 + 29 0.820536905007115 0.321891199349536 0.262940771837911 1 1 1 + 29 0.669226499630812 0.501747655059748 0.248383416226682 1 1 1 + 29 0.667346463282463 0.350690516835455 0.503705235403423 1 1 1 + 29 0.831549874122665 0.494523920078999 0.473790353059383 1 1 1 + 29 0.833802817192469 0.338517559812294 0.754212686811169 1 1 1 + 29 0.676661650436375 0.509417366247148 0.756229172686598 1 1 1 + 29 0.668457171112342 0.663849087992689 0.007392027575523 1 1 1 + 29 0.823080848645942 0.847775916776315 0.006246634633087 1 1 1 + 29 0.828732275599907 0.665296337237906 0.241477761969451 1 1 1 + 29 0.671401189896984 0.829593660103948 0.266774161005776 1 1 1 + 29 0.667276398748442 0.663132549013512 0.499234134901412 1 1 1 + 29 0.820920824455253 0.824068276986349 0.504143810795543 1 1 1 + 29 0.842423462749645 0.673547636239848 0.758498100879506 1 1 1 + 29 0.659556824120973 0.812266129487987 0.738744358819851 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002965021706853 -0.003618580617991 -0.011706396787735 1 1 1 + 29 0.158339048226679 0.155119075353473 -0.016615781287169 1 1 1 + 29 0.159723869594731 -0.012814353688697 0.248060840655533 1 1 1 + 29 0.000728574701933 0.168366403506542 0.258312258968329 1 1 1 + 29 -0.031647529201320 0.001351951692421 0.474275547755632 1 1 1 + 29 0.167296259103130 0.146223947059291 0.515642029857571 1 1 1 + 29 0.180546129973318 -0.007260294187624 0.753659206812472 1 1 1 + 29 -0.008220024610674 0.150985390653909 0.737067988176539 1 1 1 + 29 -0.013428006767356 0.319688927459848 0.023384986025940 1 1 1 + 29 0.152765093095633 0.477013872447785 0.020064256474868 1 1 1 + 29 0.163944191269126 0.337189962638043 0.297047652606061 1 1 1 + 29 0.010296682995445 0.514180707785125 0.278963888303180 1 1 1 + 29 -0.003454888374202 0.331299661271723 0.504034828481500 1 1 1 + 29 0.171138003711230 0.504314442809103 0.537611908666348 1 1 1 + 29 0.188121886813929 0.317386527187801 0.742673923902124 1 1 1 + 29 -0.003472150434808 0.492744823994794 0.776783184135713 1 1 1 + 29 -0.009757718990760 0.679204323374710 0.008578112525013 1 1 1 + 29 0.167781274635156 0.832781164502686 -0.004736483304878 1 1 1 + 29 0.177121151963009 0.670071385708005 0.287181632250321 1 1 1 + 29 0.007773780321774 0.815626275541436 0.268788385556221 1 1 1 + 29 -0.000302463361522 0.661696710099277 0.535723813884394 1 1 1 + 29 0.185139536724215 0.825159209487501 0.531808209656510 1 1 1 + 29 0.164421822623989 0.648952648839236 0.788963248652592 1 1 1 + 29 0.005888411840938 0.848917955012123 0.731699671511300 1 1 1 + 29 0.327607512540297 0.010605040926524 0.018207093900869 1 1 1 + 29 0.502904048282254 0.161421006427128 -0.026352794138160 1 1 1 + 29 0.501147235169768 0.011138814800542 0.251082456388530 1 1 1 + 29 0.329472360175551 0.163060943385756 0.270838323393069 1 1 1 + 29 0.350644145027288 0.004378698428917 0.494785268779598 1 1 1 + 29 0.512457778902142 0.180416446170264 0.505509963926215 1 1 1 + 29 0.518626058294331 0.008503806437502 0.719161017899963 1 1 1 + 29 0.345210546989720 0.161083430386513 0.735604291624007 1 1 1 + 29 0.326838457631221 0.311784710328223 0.022827741430045 1 1 1 + 29 0.498722869423627 0.506414827322948 0.021049455224470 1 1 1 + 29 0.502871399775629 0.321884834275913 0.232044414460405 1 1 1 + 29 0.329610349634232 0.497861323388897 0.256462105043121 1 1 1 + 29 0.352958812350044 0.325569583294561 0.510787728194063 1 1 1 + 29 0.504363064775331 0.504454366592993 0.509559186437902 1 1 1 + 29 0.498803929612892 0.337815028659466 0.782595325606206 1 1 1 + 29 0.323424367175840 0.497814455959089 0.827558121449328 1 1 1 + 29 0.328870080092566 0.673614307096561 0.037893473834410 1 1 1 + 29 0.512198019294927 0.826515670837499 0.020881316046036 1 1 1 + 29 0.499933279711945 0.666429322004155 0.287495789786141 1 1 1 + 29 0.338376916394810 0.844799941207107 0.252194373666962 1 1 1 + 29 0.331502825722295 0.654290594607048 0.560041910012062 1 1 1 + 29 0.506089648294487 0.824244155146991 0.507969509115726 1 1 1 + 29 0.503022097832300 0.660104802021629 0.786668011699537 1 1 1 + 29 0.349683194103379 0.837837781074060 0.782006065337420 1 1 1 + 29 0.666112916720528 -0.000704589906230 -0.020478002652922 1 1 1 + 29 0.839557597460248 0.157924559689303 -0.020334152968490 1 1 1 + 29 0.819132330667493 0.011934753653231 0.243385917038105 1 1 1 + 29 0.661499887110068 0.165815294697128 0.220462260142202 1 1 1 + 29 0.675065123085634 0.008278071024145 0.488590030088509 1 1 1 + 29 0.826249742762722 0.183984670158002 0.501584285955872 1 1 1 + 29 0.828885862214645 0.000165321048746 0.741761619187026 1 1 1 + 29 0.680921583893470 0.175361004733656 0.738156706101376 1 1 1 + 29 0.680369642525163 0.348289333849449 -0.004660483560375 1 1 1 + 29 0.847511914318042 0.496690851522100 0.037822539027543 1 1 1 + 29 0.820536905007116 0.321891199349537 0.262940771837910 1 1 1 + 29 0.669226499630812 0.501747655059748 0.248383416226682 1 1 1 + 29 0.667346463282463 0.350690516835455 0.503705235403423 1 1 1 + 29 0.831549874122664 0.494523920078998 0.473790353059382 1 1 1 + 29 0.833802817192470 0.338517559812294 0.754212686811170 1 1 1 + 29 0.676661650436375 0.509417366247149 0.756229172686598 1 1 1 + 29 0.668457171112342 0.663849087992689 0.007392027575525 1 1 1 + 29 0.823080848645942 0.847775916776314 0.006246634633087 1 1 1 + 29 0.828732275599908 0.665296337237906 0.241477761969451 1 1 1 + 29 0.671401189896982 0.829593660103948 0.266774161005776 1 1 1 + 29 0.667276398748442 0.663132549013512 0.499234134901412 1 1 1 + 29 0.820920824455252 0.824068276986350 0.504143810795544 1 1 1 + 29 0.842423462749645 0.673547636239849 0.758498100879506 1 1 1 + 29 0.659556824120974 0.812266129487986 0.738744358819851 1 1 1 + Force (-force, eV/Angstrom) + 29 0.401406155189824 0.270583065736026 -0.749272057486475 + 29 -0.014712904654833 -0.761273562162448 -0.708199155145496 + 29 0.150006927289135 -0.564304221898230 -0.672695386038742 + 29 -0.147591452643371 0.453543517834375 0.108360398758228 + 29 -1.234256068404401 0.358706363954547 -0.421583301720023 + 29 0.413021182729439 -0.357210889096345 0.724281303508208 + 29 0.139674742923576 -0.243494537682541 0.201490859096531 + 29 -0.726727185623501 -0.747939626972592 0.107351524647337 + 29 -0.819485600363393 -0.391904783786807 0.562918506958344 + 29 0.022186751822647 -0.195569786380389 -0.409241752570907 + 29 -0.536183508947303 0.508347080359812 0.675392793136911 + 29 -0.051008241573023 0.332559319224925 0.359803684790311 + 29 -0.254774601456634 -0.275965164226378 -0.622692197740871 + 29 0.057864381475867 0.749410522651453 0.338797587675852 + 29 1.175049401298398 -0.514928916212554 -0.265209345649039 + 29 -0.023246613119142 0.045923083807014 0.442010832999325 + 29 -0.636045142256783 0.322414625184836 0.205071163669858 + 29 0.199801898808475 0.139781594272631 -0.466242121940388 + 29 -0.023085764259619 0.148190945246823 0.285479106018872 + 29 0.469161978163401 -0.657615694652552 -0.234679187323837 + 29 -0.363939622306837 -0.215329197396793 0.568271039319584 + 29 0.149441737620440 -0.323485509731550 0.485969230771310 + 29 0.320325617035749 -1.035683137481075 0.015611630227356 + 29 0.479081859602237 0.568922177851432 -0.373705801703807 + 29 -0.643933494273355 0.269371185500614 0.517267816253752 + 29 -0.153446572105609 0.176244693374602 -0.745025859126094 + 29 -0.514081925465599 0.553593582822410 0.306373720467749 + 29 0.227114594248238 -0.258973386389597 0.308275048124682 + 29 0.662625706750132 0.812648385606138 -0.512502355666034 + 29 -0.407300779245468 0.308293152346621 0.510411168377697 + 29 0.407738314137038 0.800160460418217 -0.883268082733594 + 29 0.290404751956393 0.294371221278358 -0.820462524596666 + 29 0.236941074874337 -0.328168595739867 0.196941702292962 + 29 -0.360033846954551 0.354372104437561 -0.464680297650917 + 29 -0.078366181981087 -0.657341515135803 -0.378145638121821 + 29 -0.173960826982548 0.345384595757060 -0.432897297345490 + 29 0.588291108712259 -1.159845672522005 0.445254156348792 + 29 0.466485380682081 0.548207966721630 -0.406102493362122 + 29 -0.190866829148882 -0.514215471247915 0.744550348500648 + 29 -0.668120393673226 0.274257450816895 1.458444955284632 + 29 -0.459540524060366 0.113532586163742 0.490142781472864 + 29 0.310538616832983 -0.539378964026110 -0.053460276578883 + 29 0.665620108732161 0.094763426127949 1.312720327621710 + 29 -0.015413021035818 0.476470450773257 -0.455150554611826 + 29 -0.654055872611633 -0.278977326706938 0.738661865824487 + 29 0.868381796329559 -0.646421031918076 -0.068434107551690 + 29 0.681140452538661 0.115692988869530 0.876544149203381 + 29 -0.105393845525946 0.026885182267934 0.463738588672171 + 29 0.419565513447038 0.016973034426105 -0.277871744974590 + 29 0.543281507126633 -0.343296570418178 -0.884652728049942 + 29 -0.624086856930506 0.354606491556402 0.492319503661823 + 29 -0.200067304932179 -0.285343897881773 -0.377376383455302 + 29 0.308012636333190 0.221743223101620 -0.092940915743127 + 29 -0.189828621376289 1.066458806002131 0.197153627432156 + 29 0.230030858285754 0.723933215023870 0.112379108972160 + 29 1.030535587376628 -0.058513599487090 -0.721600249753681 + 29 0.630958818918564 0.759198703540585 -0.149357564904082 + 29 0.137792830847731 -0.112111914890186 0.885467679032217 + 29 -0.627089456896533 -0.323753961486764 0.967703961305184 + 29 0.739247162794280 0.109271503376867 -0.072114824503509 + 29 0.684019464809541 0.679200242914442 -0.345292028040380 + 29 -0.459622833999118 -0.675534250237816 -1.325270383194926 + 29 -0.427229082752532 -0.230377262231127 0.057844507620707 + 29 0.040050718842926 0.208906500143994 0.011176013044166 + 29 -0.504234547971390 -0.105516459382160 -0.222059854551253 + 29 -0.520680298898293 0.856493376419808 0.226400518765090 + 29 -0.417957701626955 -0.653597006622688 -0.808543475639689 + 29 0.524418404320290 -0.438492288986427 0.682199081287786 + 29 -0.454177408674040 0.721027976436309 -0.287981381397449 + 29 -1.129396326849304 -0.375304310872669 0.073027231253698 + 29 0.579474317370499 0.342736008359895 -0.360223357779072 + 29 -0.445189987010819 -1.259874887573684 -1.067310097073039 + Velocity (bohr/fs) + 29 0.002387769439813 -0.001240872215001 -0.003169408591536 + 29 0.003568040624806 -0.009895089443559 0.002186214030383 + 29 0.001487071795392 0.003740371423415 0.003875066626275 + 29 -0.005020965274233 -0.000729403562722 -0.002173411954369 + 29 -0.000037007249795 0.001125839778648 0.000115951210467 + 29 0.001692117116286 -0.002152854787362 0.003730028947005 + 29 0.001266726823120 0.002788443478572 0.007461806688221 + 29 -0.006313770342024 -0.003981674604996 0.003478976225286 + 29 -0.002439973519713 0.005662739505528 -0.000407957226275 + 29 0.004328950003349 -0.000641691934043 -0.002268223102232 + 29 -0.002447204862347 -0.000408483411163 -0.000572019535768 + 29 0.001185368246423 -0.001221103352204 0.003303538398969 + 29 -0.002214979199194 -0.000506808785245 0.000265432668611 + 29 0.005405458538994 0.000963649263990 -0.000615184316695 + 29 -0.005612732457249 -0.007183748176408 0.003283439186390 + 29 0.004506810513018 0.003225844136235 0.003060204263236 + 29 0.000457203956790 -0.002755187332069 0.005227850649744 + 29 0.003626482498420 0.003641327385602 0.001278660697294 + 29 -0.000361226312383 0.000690220513276 0.000323584853714 + 29 0.005206100123075 -0.002577383394714 0.000011400099835 + 29 0.001883823648303 0.003109374672735 0.002072957132672 + 29 -0.000889010722566 -0.001485148611092 0.008605168059610 + 29 0.007538769645801 0.001933210290920 0.005009180077840 + 29 0.002725142789953 -0.004435057147914 0.004726381898792 + 29 -0.004344341818663 -0.003870892950284 -0.002827300813888 + 29 -0.003078885151932 0.002031359894634 0.005668580218919 + 29 -0.003463392777029 0.005085205781125 0.005246049442834 + 29 0.004040862705459 0.000189714472588 -0.004145864281595 + 29 0.000418494453958 -0.006179103111220 0.001490526320978 + 29 -0.000576688083455 0.000475297511118 0.003992913345023 + 29 -0.000614519092763 0.007001672498422 0.004275360719718 + 29 -0.001023397454411 0.003791588626043 -0.001775921512330 + 29 0.000223723488432 0.000883666902243 -0.001168606771836 + 29 -0.000864477097678 0.007501483227721 0.000626533134279 + 29 -0.002452105179317 -0.001691044590900 0.006492647848064 + 29 -0.000519330744626 -0.004195605695943 -0.000686558942484 + 29 0.000357057184394 -0.005430310322839 0.003952424860939 + 29 0.006479433849168 0.007769983458146 0.000641841101993 + 29 -0.002897428244012 0.000312161830480 -0.001332655470807 + 29 -0.005463323018721 0.002954729691113 0.005721402119358 + 29 -0.005918944605145 -0.004095956919967 -0.001284682934056 + 29 0.000980292440336 0.000141293794455 -0.000065146412064 + 29 0.000879586876137 -0.000630088113985 0.000311684158557 + 29 0.002500801248921 -0.001366751110319 -0.005120711611263 + 29 -0.004233412938763 0.002476740741296 0.005923183533950 + 29 0.002188700834094 -0.006585709066657 0.003254249739902 + 29 0.004710997664031 0.001326683081252 -0.000030370527970 + 29 -0.002381933959066 0.001733310756054 0.002843078720665 + 29 0.002465070665158 -0.002382175828281 0.002301458869298 + 29 -0.000475924451558 0.002685437882363 -0.007322574066777 + 29 0.003930337217656 -0.000178650543097 0.004949334344353 + 29 0.007783481257896 0.002002259172768 -0.005210907597862 + 29 -0.003258162155075 -0.001953104667805 0.001476489700159 + 29 0.002736862712478 0.001195441301964 -0.001248437877979 + 29 0.005318498146860 0.004843591098928 0.001501950724656 + 29 -0.002611612309971 -0.005767405782233 -0.005167607522813 + 29 -0.002806372321742 0.007586588931397 0.000436731284992 + 29 -0.003290962163148 -0.001451928919518 0.001606950000444 + 29 0.005390984312127 0.001743764045956 0.000829610855436 + 29 0.005129249467589 -0.005066494801949 0.005666005558254 + 29 0.001762148370453 -0.001180283287924 -0.004815963375439 + 29 -0.002853984317943 0.002019806398569 0.003515567487416 + 29 0.000715165180029 -0.001700086160569 -0.001968570636840 + 29 0.004496301223221 -0.004504240324611 0.007675002046590 + 29 -0.004483213451405 0.000244412325516 0.008873296249338 + 29 -0.002854801856392 -0.000464660189220 -0.006197566232997 + 29 0.002017170053909 -0.004787132239877 0.003159491072409 + 29 0.002485019471857 -0.004858946573106 -0.003689753839865 + 29 -0.004910846654034 0.001625839252890 0.003950203986275 + 29 -0.005996409684298 0.004330895786798 0.002624473135285 + 29 0.004138320440678 -0.001763573476149 -0.003282633962505 + 29 -0.001571988189197 -0.008137423042407 -0.005677256279018 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459076E+06 + 29 0.1662420273E+03 -0.1678641612E+04 0.1899693693E+02 + 29 0.1662394747E+03 -0.1678831712E+04 0.1899696915E+02 + 29 0.1661616799E+03 -0.1678852026E+04 0.1899782136E+02 + 29 0.1661577093E+03 -0.1678497476E+04 0.1900266453E+02 + 29 0.1662473991E+03 -0.1678546868E+04 0.1900402840E+02 + 29 0.1661640463E+03 -0.1678523828E+04 0.1900112173E+02 + 29 0.1663126110E+03 -0.1678062800E+04 0.1900638366E+02 + 29 0.1662577861E+03 -0.1678740433E+04 0.1899485939E+02 + 29 0.1662341468E+03 -0.1678746346E+04 0.1899897166E+02 + 29 0.1662834303E+03 -0.1678742215E+04 0.1899949795E+02 + 29 0.1661786717E+03 -0.1678720809E+04 0.1900231688E+02 + 29 0.1662341485E+03 -0.1678596758E+04 0.1899820132E+02 + 29 0.1661867324E+03 -0.1678583546E+04 0.1899949260E+02 + 29 0.1662289084E+03 -0.1678419382E+04 0.1900323903E+02 + 29 0.1662133185E+03 -0.1679049579E+04 0.1899430074E+02 + 29 0.1661515740E+03 -0.1678643926E+04 0.1900036240E+02 + 29 0.1662178141E+03 -0.1678692320E+04 0.1899988120E+02 + 29 0.1661931160E+03 -0.1678329980E+04 0.1900196184E+02 + 29 0.1662433989E+03 -0.1678649359E+04 0.1899788567E+02 + 29 0.1661936441E+03 -0.1679095429E+04 0.1899457757E+02 + 29 0.1662329787E+03 -0.1678547774E+04 0.1900113253E+02 + 29 0.1662371843E+03 -0.1679029808E+04 0.1899448425E+02 + 29 0.1663014082E+03 -0.1678180948E+04 0.1900268799E+02 + 29 0.1661929141E+03 -0.1678686692E+04 0.1899748334E+02 + 29 0.1662631517E+03 -0.1678724107E+04 0.1899615182E+02 + 29 0.1662401269E+03 -0.1678305714E+04 0.1900393654E+02 + 29 0.1661787876E+03 -0.1678627928E+04 0.1899702083E+02 + 29 0.1662755043E+03 -0.1678499978E+04 0.1899958960E+02 + 29 0.1662581783E+03 -0.1678174581E+04 0.1900621880E+02 + 29 0.1662941704E+03 -0.1678240066E+04 0.1900031201E+02 + 29 0.1662338961E+03 -0.1678394697E+04 0.1900121021E+02 + 29 0.1663310287E+03 -0.1677884991E+04 0.1900389521E+02 + 29 0.1661970077E+03 -0.1678444444E+04 0.1900233411E+02 + 29 0.1662432261E+03 -0.1678171995E+04 0.1900603981E+02 + 29 0.1661547415E+03 -0.1678747379E+04 0.1899455344E+02 + 29 0.1661310018E+03 -0.1678977264E+04 0.1899473629E+02 + 29 0.1662725624E+03 -0.1678702930E+04 0.1900006992E+02 + 29 0.1661833391E+03 -0.1678920570E+04 0.1899724044E+02 + 29 0.1661637853E+03 -0.1678922525E+04 0.1899178318E+02 + 29 0.1663692858E+03 -0.1678316323E+04 0.1900357648E+02 + 29 0.1662369755E+03 -0.1678216125E+04 0.1900446338E+02 + 29 0.1661768740E+03 -0.1678795893E+04 0.1899606378E+02 + 29 0.1662786679E+03 -0.1678459995E+04 0.1899996844E+02 + 29 0.1661999939E+03 -0.1678492732E+04 0.1900176723E+02 + 29 0.1662366961E+03 -0.1678752948E+04 0.1899896832E+02 + 29 0.1662433471E+03 -0.1678561268E+04 0.1899800293E+02 + 29 0.1663054212E+03 -0.1678195270E+04 0.1900349854E+02 + 29 0.1661442856E+03 -0.1678906329E+04 0.1899374962E+02 + 29 0.1661792638E+03 -0.1678287260E+04 0.1900481461E+02 + 29 0.1662803765E+03 -0.1678259432E+04 0.1899946384E+02 + 29 0.1663183204E+03 -0.1678360507E+04 0.1900118597E+02 + 29 0.1662340086E+03 -0.1678285803E+04 0.1900243244E+02 + 29 0.1662419868E+03 -0.1678513647E+04 0.1899744007E+02 + 29 0.1664137604E+03 -0.1677915981E+04 0.1900248147E+02 + 29 0.1662775536E+03 -0.1678174678E+04 0.1900171169E+02 + 29 0.1662623543E+03 -0.1678142948E+04 0.1900194771E+02 + 29 0.1661872717E+03 -0.1678475894E+04 0.1900009442E+02 + 29 0.1662774258E+03 -0.1678268286E+04 0.1900070324E+02 + 29 0.1663845522E+03 -0.1678200490E+04 0.1900070913E+02 + 29 0.1662672091E+03 -0.1677969705E+04 0.1900363824E+02 + 29 0.1662569831E+03 -0.1678374181E+04 0.1899936901E+02 + 29 0.1662901536E+03 -0.1678581005E+04 0.1899547431E+02 + 29 0.1662035452E+03 -0.1678116459E+04 0.1900425284E+02 + 29 0.1661501414E+03 -0.1678757217E+04 0.1899499646E+02 + 29 0.1662479177E+03 -0.1678213594E+04 0.1899929057E+02 + 29 0.1661673319E+03 -0.1678877490E+04 0.1899521545E+02 + 29 0.1662702026E+03 -0.1677972386E+04 0.1900639087E+02 + 29 0.1662448878E+03 -0.1678309072E+04 0.1899987246E+02 + 29 0.1663646532E+03 -0.1677759925E+04 0.1900372130E+02 + 29 0.1662200873E+03 -0.1678198644E+04 0.1900365329E+02 + 29 0.1662332659E+03 -0.1678737596E+04 0.1899823314E+02 + 29 0.1662957686E+03 -0.1678418456E+04 0.1900045998E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9300000000E+02, Etot,Ep,Ek (eV) = -0.3576743676E+06 -0.3576766621E+06 0.2294531767E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9300000000E+02 0.24655E+03 0.50000E+03 0.53610E+03 0.10000E+03 0.49857E+05 + TOTAL MOMENTUM + 0.12483E+01 -0.11545E+01 0.52569E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8283229222E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718237E+03 0.215218E+00 0.673344E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.215234E+00 0.720430E+03 -0.195613E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.673317E-01 -0.195595E+00 0.719491E+03 + Pressure Internal(Hartree/bohr^3) + -0.4575814525E-02 -0.1371184299E-05 -0.4289717326E-06 + -0.1371184299E-05 -0.4589781065E-02 0.1246172033E-05 + -0.4289717326E-06 0.1246172033E-05 -0.4583803806E-02 + Position (normalized), move_x, move_y, move_z + 29 0.003073344613186 0.996321777691545 0.988080198439724 1 1 1 + 29 0.158505209447613 0.154663872804192 0.983544263460441 1 1 1 + 29 0.159792030393853 0.987363668517783 0.248338413318638 1 1 1 + 29 0.000495927843439 0.168329287270301 0.258159395583117 1 1 1 + 29 0.968359373622360 0.001401842150013 0.474288061524619 1 1 1 + 29 0.167372124832994 0.146126248356119 0.515894833918524 1 1 1 + 29 0.180604108009418 0.992871182949168 0.754178009095296 1 1 1 + 29 0.991491207816990 0.150805308225579 0.737309732849226 1 1 1 + 29 0.986464162321735 0.319955212891441 0.023350605590471 1 1 1 + 29 0.152966409561572 0.476985374452388 0.019910199869805 1 1 1 + 29 0.163834044051957 0.337167399211834 0.297000639877170 1 1 1 + 29 0.010352207082709 0.514121553048465 0.279190739270629 1 1 1 + 29 0.996443805781682 0.331278002620417 0.504059885730863 1 1 1 + 29 0.171389172105360 0.504354054541479 0.537565410835415 1 1 1 + 29 0.187852456007797 0.317055790332646 0.742905923250392 1 1 1 + 29 0.996737761243613 0.492894635486014 0.776992186050447 1 1 1 + 29 0.990268004286647 0.679073842490731 0.008940923122093 1 1 1 + 29 0.167948656709843 0.832949656896447 0.995357668213896 1 1 1 + 29 0.177104501635427 0.670102473338070 0.287201229499206 1 1 1 + 29 0.008012796267952 0.815510918335559 0.268791641363882 1 1 1 + 29 0.999787754001088 0.661842926711772 0.535862571845382 1 1 1 + 29 0.185097117397657 0.825092350487736 0.532403848895227 1 1 1 + 29 0.164770442272835 0.649049858921749 0.789312779647978 1 1 1 + 29 0.006011893463606 0.848707569511728 0.732033541062156 1 1 1 + 29 0.327409824587581 0.010423005217207 0.018004295784966 1 1 1 + 29 0.502761827725737 0.161514315314810 0.974050743245464 1 1 1 + 29 0.500989639606956 0.011371614242999 0.251445475581733 1 1 1 + 29 0.329658836848403 0.163071582536150 0.270545666074315 1 1 1 + 29 0.350658991445478 0.004085440958370 0.494894695707174 1 1 1 + 29 0.512433785825404 0.180436412358374 0.505783361978396 1 1 1 + 29 0.518594608932477 0.008824076159807 0.719468742664322 1 1 1 + 29 0.345160888167174 0.161257835719326 0.735488913469535 1 1 1 + 29 0.326847214056424 0.311828129919797 0.022744095724176 1 1 1 + 29 0.498685152193288 0.506761473721373 0.021098064854761 1 1 1 + 29 0.502757825201631 0.321810725807695 0.232501634908877 1 1 1 + 29 0.329587395383595 0.497663644192410 0.256418713568715 1 1 1 + 29 0.352971318907721 0.325324959090359 0.511058982704547 1 1 1 + 29 0.504661361017925 0.504812154574165 0.509608250703728 1 1 1 + 29 0.498670415650285 0.337833150240033 0.782494487384429 1 1 1 + 29 0.323174770296891 0.497950054014151 0.827942249111148 1 1 1 + 29 0.328597820769597 0.673422885819555 0.037798651366853 1 1 1 + 29 0.512241472509373 0.826526015979864 0.020877328508069 1 1 1 + 29 0.499969564678031 0.666399335165952 0.287503788473456 1 1 1 + 29 0.338493412650994 0.844733002278762 0.251841663913339 1 1 1 + 29 0.331310371192077 0.654407812900548 0.560447669108952 1 1 1 + 29 0.506185443154561 0.823942170218652 0.508197408086033 1 1 1 + 29 0.503236590124850 0.660165738040096 0.786656703384371 1 1 1 + 29 0.349573074206478 0.837918262350784 0.782199681799199 1 1 1 + 29 0.666224710364543 0.999184423822722 0.979685576638674 1 1 1 + 29 0.839531651167283 0.158051940324867 0.979163925733753 1 1 1 + 29 0.819319611747259 0.011923961125726 0.243726273202471 1 1 1 + 29 0.661863532341315 0.165910474870333 0.220102438493002 1 1 1 + 29 0.674911334143626 0.008185622977024 0.488694079175073 1 1 1 + 29 0.826378444279543 0.184032854029191 0.501495064958818 1 1 1 + 29 0.829131780304182 0.000385685264430 0.741865293517930 1 1 1 + 29 0.680792836611649 0.175092995669634 0.737803515492230 1 1 1 + 29 0.680234623314626 0.348637112123368 0.995371570578434 1 1 1 + 29 0.847357788367752 0.496624061474273 0.037925439755195 1 1 1 + 29 0.820792186319812 0.321974617444615 0.262988543914939 1 1 1 + 29 0.669460051514552 0.501511094238698 0.248779720272033 1 1 1 + 29 0.667423694526973 0.350630839508267 0.503372648793149 1 1 1 + 29 0.831420260168009 0.494622643615463 0.474049669248937 1 1 1 + 29 0.833839086878145 0.338440046857003 0.754074653071371 1 1 1 + 29 0.676870630676265 0.509206276768478 0.756764853219666 1 1 1 + 29 0.668252043767585 0.663861200429492 0.008013806759712 1 1 1 + 29 0.822951623321020 0.847748305957997 0.005811604679976 1 1 1 + 29 0.828829076457435 0.665078109126330 0.241706803752461 1 1 1 + 29 0.671513179241347 0.829370586534349 0.266509425548287 1 1 1 + 29 0.667051019332859 0.663203177742316 0.499512920304742 1 1 1 + 29 0.820649640917653 0.824272461734992 0.504326261757610 1 1 1 + 29 0.842612012813861 0.673463163554640 0.758272713665638 1 1 1 + 29 0.659486774052040 0.811896213915024 0.738359213052112 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.003073344613184 -0.003678222308455 -0.011919801560276 1 1 1 + 29 0.158505209447613 0.154663872804192 -0.016455736539557 1 1 1 + 29 0.159792030393854 -0.012636331482218 0.248338413318638 1 1 1 + 29 0.000495927843440 0.168329287270302 0.258159395583117 1 1 1 + 29 -0.031640626377640 0.001401842150012 0.474288061524618 1 1 1 + 29 0.167372124832994 0.146126248356118 0.515894833918525 1 1 1 + 29 0.180604108009417 -0.007128817050833 0.754178009095297 1 1 1 + 29 -0.008508792183009 0.150805308225580 0.737309732849227 1 1 1 + 29 -0.013535837678264 0.319955212891442 0.023350605590472 1 1 1 + 29 0.152966409561572 0.476985374452389 0.019910199869806 1 1 1 + 29 0.163834044051957 0.337167399211834 0.297000639877170 1 1 1 + 29 0.010352207082710 0.514121553048465 0.279190739270629 1 1 1 + 29 -0.003556194218318 0.331278002620417 0.504059885730863 1 1 1 + 29 0.171389172105360 0.504354054541479 0.537565410835415 1 1 1 + 29 0.187852456007797 0.317055790332645 0.742905923250392 1 1 1 + 29 -0.003262238756387 0.492894635486013 0.776992186050449 1 1 1 + 29 -0.009731995713353 0.679073842490730 0.008940923122094 1 1 1 + 29 0.167948656709843 0.832949656896446 -0.004642331786105 1 1 1 + 29 0.177104501635427 0.670102473338070 0.287201229499207 1 1 1 + 29 0.008012796267952 0.815510918335559 0.268791641363881 1 1 1 + 29 -0.000212245998912 0.661842926711772 0.535862571845381 1 1 1 + 29 0.185097117397657 0.825092350487736 0.532403848895227 1 1 1 + 29 0.164770442272834 0.649049858921749 0.789312779647977 1 1 1 + 29 0.006011893463605 0.848707569511728 0.732033541062156 1 1 1 + 29 0.327409824587581 0.010423005217208 0.018004295784966 1 1 1 + 29 0.502761827725737 0.161514315314810 -0.025949256754537 1 1 1 + 29 0.500989639606956 0.011371614242999 0.251445475581734 1 1 1 + 29 0.329658836848403 0.163071582536150 0.270545666074315 1 1 1 + 29 0.350658991445478 0.004085440958371 0.494894695707174 1 1 1 + 29 0.512433785825405 0.180436412358374 0.505783361978397 1 1 1 + 29 0.518594608932477 0.008824076159807 0.719468742664324 1 1 1 + 29 0.345160888167173 0.161257835719326 0.735488913469535 1 1 1 + 29 0.326847214056425 0.311828129919797 0.022744095724177 1 1 1 + 29 0.498685152193289 0.506761473721373 0.021098064854761 1 1 1 + 29 0.502757825201630 0.321810725807695 0.232501634908878 1 1 1 + 29 0.329587395383596 0.497663644192410 0.256418713568715 1 1 1 + 29 0.352971318907721 0.325324959090358 0.511058982704547 1 1 1 + 29 0.504661361017924 0.504812154574165 0.509608250703729 1 1 1 + 29 0.498670415650285 0.337833150240033 0.782494487384429 1 1 1 + 29 0.323174770296890 0.497950054014151 0.827942249111149 1 1 1 + 29 0.328597820769595 0.673422885819555 0.037798651366853 1 1 1 + 29 0.512241472509373 0.826526015979864 0.020877328508070 1 1 1 + 29 0.499969564678031 0.666399335165951 0.287503788473456 1 1 1 + 29 0.338493412650994 0.844733002278763 0.251841663913339 1 1 1 + 29 0.331310371192077 0.654407812900547 0.560447669108952 1 1 1 + 29 0.506185443154562 0.823942170218653 0.508197408086034 1 1 1 + 29 0.503236590124850 0.660165738040095 0.786656703384371 1 1 1 + 29 0.349573074206477 0.837918262350784 0.782199681799199 1 1 1 + 29 0.666224710364542 -0.000815576177280 -0.020314423361327 1 1 1 + 29 0.839531651167283 0.158051940324867 -0.020836074266247 1 1 1 + 29 0.819319611747258 0.011923961125726 0.243726273202470 1 1 1 + 29 0.661863532341316 0.165910474870332 0.220102438493002 1 1 1 + 29 0.674911334143626 0.008185622977024 0.488694079175074 1 1 1 + 29 0.826378444279544 0.184032854029190 0.501495064958818 1 1 1 + 29 0.829131780304183 0.000385685264430 0.741865293517931 1 1 1 + 29 0.680792836611649 0.175092995669634 0.737803515492230 1 1 1 + 29 0.680234623314627 0.348637112123370 -0.004628429421567 1 1 1 + 29 0.847357788367753 0.496624061474273 0.037925439755194 1 1 1 + 29 0.820792186319813 0.321974617444616 0.262988543914938 1 1 1 + 29 0.669460051514551 0.501511094238698 0.248779720272033 1 1 1 + 29 0.667423694526973 0.350630839508267 0.503372648793149 1 1 1 + 29 0.831420260168008 0.494622643615461 0.474049669248936 1 1 1 + 29 0.833839086878146 0.338440046857002 0.754074653071371 1 1 1 + 29 0.676870630676265 0.509206276768479 0.756764853219666 1 1 1 + 29 0.668252043767584 0.663861200429493 0.008013806759713 1 1 1 + 29 0.822951623321021 0.847748305957996 0.005811604679975 1 1 1 + 29 0.828829076457436 0.665078109126330 0.241706803752461 1 1 1 + 29 0.671513179241345 0.829370586534349 0.266509425548287 1 1 1 + 29 0.667051019332859 0.663203177742316 0.499512920304743 1 1 1 + 29 0.820649640917652 0.824272461734993 0.504326261757610 1 1 1 + 29 0.842612012813861 0.673463163554640 0.758272713665639 1 1 1 + 29 0.659486774052040 0.811896213915024 0.738359213052111 1 1 1 + Force (-force, eV/Angstrom) + 29 0.419787525487415 0.274541149271198 -0.773422672298835 + 29 0.006083405255358 -0.811723437710185 -0.717894439223112 + 29 0.153120927400928 -0.551933345931032 -0.670497124942897 + 29 -0.165339698154546 0.449226898459308 0.112759734193687 + 29 -1.248287319257308 0.375251659489016 -0.432842887417562 + 29 0.419622612081318 -0.359681901302125 0.741709645134426 + 29 0.146899679571061 -0.227332452479759 0.242934963074552 + 29 -0.775892003694329 -0.773100074443795 0.126443391560522 + 29 -0.839089503946989 -0.369547270719419 0.561700702151098 + 29 0.051958179325342 -0.191380915010979 -0.438814950688799 + 29 -0.540380581018048 0.516235332286455 0.668679143873390 + 29 -0.049519207313082 0.330001448057279 0.365042870752070 + 29 -0.269972622236308 -0.278295640911851 -0.628069085492621 + 29 0.073694594793091 0.759327291790950 0.325795931331199 + 29 1.168866650276842 -0.538770043957734 -0.260541932800616 + 29 -0.014693039578610 0.053896153250404 0.449896340289440 + 29 -0.640367663453494 0.316564612645732 0.218800594446330 + 29 0.218027131556263 0.155982048348525 -0.478921182290881 + 29 -0.034135491511143 0.151959441708454 0.276449650204672 + 29 0.483267502879561 -0.674457028129018 -0.243586902725883 + 29 -0.374476854342202 -0.202445731236520 0.575956218671624 + 29 0.147296407892217 -0.328296848078572 0.508029265721080 + 29 0.365918820375961 -1.041790770715364 0.028978200258790 + 29 0.492045212263148 0.550235595058043 -0.367156729529715 + 29 -0.683165980681986 0.257953955805668 0.494269762027754 + 29 -0.159882135336184 0.180378744545063 -0.732875037669141 + 29 -0.533844260511024 0.561518281292927 0.325683727350516 + 29 0.249307458858180 -0.250978669562497 0.284556717873428 + 29 0.667479281688956 0.797117019520119 -0.516005883771565 + 29 -0.413052288763390 0.313377344790569 0.525983545271730 + 29 0.414146980005588 0.837785495968943 -0.875381662696605 + 29 0.282364878691100 0.317415425399686 -0.835895090666393 + 29 0.238962024830200 -0.323217168604384 0.194825753375554 + 29 -0.363603597976978 0.390391071836438 -0.473774411893188 + 29 -0.090475175547762 -0.670819121013145 -0.358802895742156 + 29 -0.179227010389587 0.338050307256477 -0.440173981089742 + 29 0.601246648432307 -1.191094981643818 0.461438589711470 + 29 0.495109305355359 0.581993092938954 -0.417664894923069 + 29 -0.200062287048549 -0.522111632175252 0.730975179868709 + 29 -0.703036809721150 0.304675804005491 1.485849438010942 + 29 -0.486948722332793 0.093282738498539 0.467492803487442 + 29 0.315069504352955 -0.543072499202331 -0.051314918865780 + 29 0.673884555215617 0.095672304634393 1.324870358677306 + 29 -0.009125551546418 0.473424287770565 -0.476866105816278 + 29 -0.685019928572766 -0.271885999970857 0.750127253106921 + 29 0.890293924172721 -0.675279105513857 -0.066063830913925 + 29 0.702670694230854 0.125976959095052 0.876236542614437 + 29 -0.127928186870797 0.036270651907319 0.472123877665064 + 29 0.427596780011143 0.003205765944646 -0.275157091310163 + 29 0.549702774642537 -0.338193751752392 -0.924471788222104 + 29 -0.601975404984128 0.365788871046840 0.521792264254354 + 29 -0.177027906126545 -0.280748932697123 -0.391019441677312 + 29 0.299177081848821 0.218617507157860 -0.081062880573204 + 29 -0.171044859288214 1.078357411856722 0.193106947393456 + 29 0.253399613264159 0.755382129109063 0.126009589695388 + 29 1.015750214885534 -0.089968498164062 -0.743132888157605 + 29 0.632591595853511 0.795329747135890 -0.153670025515565 + 29 0.121696481653917 -0.127790876605164 0.895674121414163 + 29 -0.615640308589290 -0.324400973735236 0.972498474801802 + 29 0.771411387162029 0.084100981133496 -0.051563837952315 + 29 0.691947651332959 0.685869740960208 -0.368475942060178 + 29 -0.479863010922076 -0.673838725077009 -1.335409781504526 + 29 -0.420496541475765 -0.236256118812116 0.052549481495264 + 29 0.050132804010542 0.183175102920639 0.034984232910340 + 29 -0.527676958009431 -0.097886273149040 -0.201461779941567 + 29 -0.533492346666453 0.863143352794706 0.215338433137673 + 29 -0.417536749463030 -0.676261055979731 -0.811034576241419 + 29 0.525968537390957 -0.457251409570478 0.665621978223459 + 29 -0.486919653663769 0.742973421408625 -0.266013808022325 + 29 -1.155804973357049 -0.365983050078226 0.081932975281206 + 29 0.594555426865944 0.342420264618402 -0.378687128755427 + 29 -0.457227210817771 -1.289259759300094 -1.113443229748095 + Velocity (bohr/fs) + 29 0.002071335991794 -0.001209912407640 -0.002689963147950 + 29 0.003264918082331 -0.008835121505367 0.002195626288068 + 29 0.001318610423305 0.003574676687598 0.003729055454682 + 29 -0.004549762001669 -0.000791186653399 -0.002018417931439 + 29 0.000307116079971 0.000929014084963 0.000223413981303 + 29 0.001433441198177 -0.001870781821113 0.003210557860274 + 29 0.001119331576059 0.002615291418783 0.006764370926609 + 29 -0.005568908756801 -0.003433180675710 0.003150153732379 + 29 -0.002004076855245 0.005284363281867 -0.000527625552760 + 29 0.003949562994877 -0.000533817820310 -0.001958295887055 + 29 -0.002090628268784 -0.000514367219707 -0.000707836393379 + 29 0.001098078679418 -0.001207958999262 0.002922234569890 + 29 -0.001953998223872 -0.000387459109202 0.000414581591867 + 29 0.004926373678035 0.000674243518839 -0.000653996219475 + 29 -0.005455966088318 -0.006426346062336 0.003075614012075 + 29 0.004127648655956 0.002937011546875 0.002676708605792 + 29 0.000593520397476 -0.002607966609225 0.004723765492878 + 29 0.003259803299980 0.003290147287344 0.001299421738640 + 29 -0.000322559271396 0.000590129203676 0.000218808650462 + 29 0.004631274783111 -0.002174611197862 0.000076115692386 + 29 0.001824576284650 0.002901564846582 0.001739005778522 + 29 -0.000853945353076 -0.001268965004585 0.007734736805609 + 29 0.006801557149338 0.002053664896965 0.004575837503239 + 29 0.002359343021261 -0.004210515772787 0.004425036995820 + 29 -0.003791553951231 -0.003613181722985 -0.002725099093310 + 29 -0.002773261620663 0.001809130381925 0.005388107149749 + 29 -0.003024081780742 0.004498347412689 0.004711818718682 + 29 0.003630794718997 0.000243574089502 -0.003873698616752 + 29 0.000200117852547 -0.005873200080999 0.001504665044692 + 29 -0.000414831931858 0.000349376896639 0.003510024885472 + 29 -0.000674991106763 0.006179555173495 0.004152270970150 + 29 -0.001014782418252 0.003384188729789 -0.001396964467955 + 29 0.000139279438413 0.000897766678494 -0.001122747355124 + 29 -0.000691359752917 0.006759413473714 0.000701990833903 + 29 -0.002219782623384 -0.001364402952066 0.006040125707203 + 29 -0.000426529649568 -0.003931641698055 -0.000508091597422 + 29 0.000163226717482 -0.004644283011154 0.003490803575998 + 29 0.005794750789902 0.006952075800648 0.000700241399451 + 29 -0.002596622546783 0.000427873710257 -0.001421654518363 + 29 -0.004809049364224 0.002623215328147 0.004829053750692 + 29 -0.005284138707048 -0.003775029943076 -0.001306643372697 + 29 0.000810761466177 0.000277913500680 -0.000045199824050 + 29 0.000620594041478 -0.000602505299918 -0.000077160669511 + 29 0.002290885482742 -0.001380649020480 -0.004555972424867 + 29 -0.003688440972675 0.002341165558537 0.005213533460431 + 29 0.001760486076891 -0.005842503106658 0.002995177016620 + 29 0.004119149675847 0.001180341784234 -0.000268517509040 + 29 -0.002146739947058 0.001576807548578 0.002472063988778 + 29 0.002138477739497 -0.002181778481200 0.002181130389505 + 29 -0.000585451125096 0.002550004608465 -0.006449577315114 + 29 0.003763524822335 -0.000262357289980 0.004387936000517 + 29 0.007171443335015 0.001909242847334 -0.004660948505587 + 29 -0.003063678018590 -0.001847011801487 0.001374462907346 + 29 0.002553008164869 0.000798903946797 -0.001195562935412 + 29 0.004798501786088 0.004227317496380 0.001341112028046 + 29 -0.002669924430645 -0.005255127176657 -0.004525702311229 + 29 -0.002740568454261 0.006726042841632 0.000441103337683 + 29 -0.003045925393880 -0.001295148482236 0.001225265450152 + 29 0.005101886803060 0.001684064906678 0.000492376969608 + 29 0.004484308036734 -0.004660947163804 0.005199755239023 + 29 0.001422876475094 -0.001267107100919 -0.004307190833376 + 29 -0.002481541823405 0.002032873816953 0.003581168440180 + 29 0.000770602445765 -0.001491000605836 -0.001815839152966 + 29 0.004100438483375 -0.004173937606843 0.007014083608602 + 29 -0.003959124477201 0.000251503637714 0.008174687665034 + 29 -0.002466537877602 -0.000661215686429 -0.005729664923818 + 29 0.001959883223777 -0.004196201189441 0.003112469664274 + 29 0.002128813103928 -0.004321514504260 -0.003560183166875 + 29 -0.004362759081446 0.001286101618940 0.003689391573299 + 29 -0.005171130439681 0.004063339088373 0.002379356338391 + 29 0.003624127030965 -0.001707266829447 -0.002901181388902 + 29 -0.001313974627616 -0.007093292862821 -0.004893542194737 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459076E+06 + 29 0.1662437334E+03 -0.1678622648E+04 0.1899681743E+02 + 29 0.1662434595E+03 -0.1678831738E+04 0.1899700247E+02 + 29 0.1661601093E+03 -0.1678858827E+04 0.1899781967E+02 + 29 0.1661564425E+03 -0.1678497878E+04 0.1900264911E+02 + 29 0.1662483711E+03 -0.1678539464E+04 0.1900403586E+02 + 29 0.1661620159E+03 -0.1678522852E+04 0.1900100873E+02 + 29 0.1663185040E+03 -0.1678066115E+04 0.1900653476E+02 + 29 0.1662626162E+03 -0.1678724382E+04 0.1899495399E+02 + 29 0.1662326678E+03 -0.1678746503E+04 0.1899892821E+02 + 29 0.1662875278E+03 -0.1678735590E+04 0.1899971885E+02 + 29 0.1661777646E+03 -0.1678738474E+04 0.1900234203E+02 + 29 0.1662322435E+03 -0.1678613893E+04 0.1899815412E+02 + 29 0.1661870942E+03 -0.1678588616E+04 0.1899951340E+02 + 29 0.1662266020E+03 -0.1678425663E+04 0.1900313705E+02 + 29 0.1662113770E+03 -0.1679058137E+04 0.1899427425E+02 + 29 0.1661498106E+03 -0.1678654921E+04 0.1900034169E+02 + 29 0.1662157721E+03 -0.1678682200E+04 0.1899973162E+02 + 29 0.1661952863E+03 -0.1678320055E+04 0.1900194469E+02 + 29 0.1662437651E+03 -0.1678646884E+04 0.1899785746E+02 + 29 0.1661946918E+03 -0.1679116337E+04 0.1899468560E+02 + 29 0.1662339488E+03 -0.1678547986E+04 0.1900116368E+02 + 29 0.1662371244E+03 -0.1679017342E+04 0.1899439903E+02 + 29 0.1663057140E+03 -0.1678198001E+04 0.1900294546E+02 + 29 0.1661925525E+03 -0.1678679889E+04 0.1899743171E+02 + 29 0.1662670704E+03 -0.1678699792E+04 0.1899623366E+02 + 29 0.1662380288E+03 -0.1678324092E+04 0.1900393923E+02 + 29 0.1661793324E+03 -0.1678638191E+04 0.1899701848E+02 + 29 0.1662739693E+03 -0.1678498473E+04 0.1899957016E+02 + 29 0.1662537066E+03 -0.1678163552E+04 0.1900598430E+02 + 29 0.1662994281E+03 -0.1678236545E+04 0.1900051223E+02 + 29 0.1662345467E+03 -0.1678418240E+04 0.1900129734E+02 + 29 0.1663352460E+03 -0.1677866595E+04 0.1900387606E+02 + 29 0.1661975312E+03 -0.1678436872E+04 0.1900230760E+02 + 29 0.1662415682E+03 -0.1678186363E+04 0.1900601171E+02 + 29 0.1661530635E+03 -0.1678751290E+04 0.1899454217E+02 + 29 0.1661299576E+03 -0.1678988017E+04 0.1899475842E+02 + 29 0.1662738888E+03 -0.1678702842E+04 0.1900013810E+02 + 29 0.1661839021E+03 -0.1678939004E+04 0.1899717911E+02 + 29 0.1661620858E+03 -0.1678935481E+04 0.1899174332E+02 + 29 0.1663764918E+03 -0.1678310427E+04 0.1900371100E+02 + 29 0.1662390104E+03 -0.1678200199E+04 0.1900443556E+02 + 29 0.1661770235E+03 -0.1678800138E+04 0.1899602881E+02 + 29 0.1662803475E+03 -0.1678455408E+04 0.1899999399E+02 + 29 0.1661981998E+03 -0.1678483718E+04 0.1900166928E+02 + 29 0.1662388917E+03 -0.1678762109E+04 0.1899908124E+02 + 29 0.1662454955E+03 -0.1678565259E+04 0.1899795359E+02 + 29 0.1663071799E+03 -0.1678185623E+04 0.1900346884E+02 + 29 0.1661444025E+03 -0.1678897581E+04 0.1899376613E+02 + 29 0.1661781578E+03 -0.1678288061E+04 0.1900476653E+02 + 29 0.1662827702E+03 -0.1678255813E+04 0.1899947262E+02 + 29 0.1663173229E+03 -0.1678380865E+04 0.1900124029E+02 + 29 0.1662311513E+03 -0.1678306945E+04 0.1900240578E+02 + 29 0.1662392563E+03 -0.1678508033E+04 0.1899726860E+02 + 29 0.1664162261E+03 -0.1677909654E+04 0.1900246269E+02 + 29 0.1662829376E+03 -0.1678169551E+04 0.1900179389E+02 + 29 0.1662630503E+03 -0.1678158410E+04 0.1900197303E+02 + 29 0.1661880955E+03 -0.1678470683E+04 0.1900009887E+02 + 29 0.1662801871E+03 -0.1678251914E+04 0.1900069833E+02 + 29 0.1663871696E+03 -0.1678190002E+04 0.1900075172E+02 + 29 0.1662714497E+03 -0.1677964990E+04 0.1900370908E+02 + 29 0.1662574389E+03 -0.1678372334E+04 0.1899930891E+02 + 29 0.1662908790E+03 -0.1678570348E+04 0.1899542165E+02 + 29 0.1662019089E+03 -0.1678120664E+04 0.1900417679E+02 + 29 0.1661492779E+03 -0.1678764263E+04 0.1899502644E+02 + 29 0.1662483081E+03 -0.1678215752E+04 0.1899926819E+02 + 29 0.1661663168E+03 -0.1678879922E+04 0.1899514954E+02 + 29 0.1662704421E+03 -0.1677985233E+04 0.1900638152E+02 + 29 0.1662445893E+03 -0.1678307754E+04 0.1899988194E+02 + 29 0.1663714684E+03 -0.1677745956E+04 0.1900382463E+02 + 29 0.1662199027E+03 -0.1678198598E+04 0.1900352371E+02 + 29 0.1662330025E+03 -0.1678743045E+04 0.1899823694E+02 + 29 0.1663045759E+03 -0.1678400547E+04 0.1900051206E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9400000000E+02, Etot,Ep,Ek (eV) = -0.3576747146E+06 -0.3576766126E+06 0.1898043257E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9400000000E+02 0.20394E+03 0.50000E+03 0.53256E+03 0.10000E+03 0.50061E+05 + TOTAL MOMENTUM + 0.11495E+01 -0.10628E+01 0.48385E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7552738815E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.718094E+03 0.249740E+00 0.645971E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.249751E+00 0.720298E+03 -0.199868E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.646185E-01 -0.199845E+00 0.719328E+03 + Pressure Internal(Hartree/bohr^3) + -0.4574898918E-02 -0.1591103905E-05 -0.4116095724E-06 + -0.1591103905E-05 -0.4588944987E-02 0.1273266061E-05 + -0.4116095724E-06 0.1273266061E-05 -0.4582762264E-02 + Position (normalized), move_x, move_y, move_z + 29 0.003167127581791 0.996263364944336 0.987899902703715 1 1 1 + 29 0.158657615145925 0.154257008567063 0.983705568537587 1 1 1 + 29 0.159852529992830 0.987534437218441 0.248606621749240 1 1 1 + 29 0.000284642074031 0.168289205277256 0.258016845194099 1 1 1 + 29 0.968382436948207 0.001442598118310 0.474308246418484 1 1 1 + 29 0.167436123851619 0.146041409799150 0.516111924124814 1 1 1 + 29 0.180655346193391 0.992994886894781 0.754649233860186 1 1 1 + 29 0.991236601846260 0.150650405896712 0.737529041751713 1 1 1 + 29 0.986376450014220 0.320204537128582 0.023307763239967 1 1 1 + 29 0.153150462677324 0.476961786394118 0.019777642107227 1 1 1 + 29 0.163740202994358 0.337139774432272 0.296944054328792 1 1 1 + 29 0.010403825512705 0.514062843946810 0.279391583841368 1 1 1 + 29 0.996354454715366 0.331261855834760 0.504095506258323 1 1 1 + 29 0.171618683362629 0.504380230579333 0.537516190386938 1 1 1 + 29 0.187589533393588 0.316759491159498 0.743124067913049 1 1 1 + 29 0.996930595448211 0.493031396183340 0.777174944721778 1 1 1 + 29 0.990300192405412 0.678949856993857 0.009269478456265 1 1 1 + 29 0.168099342491204 0.833102193103944 0.995453698854202 1 1 1 + 29 0.177089678979378 0.670128966216193 0.287213656881226 1 1 1 + 29 0.008225666373010 0.815414092824324 0.268799525778281 1 1 1 + 29 0.999875565499009 0.661979823657062 0.535978333155372 1 1 1 + 29 0.185056214958254 0.825035393127658 0.532940258553236 1 1 1 + 29 0.165085469016485 0.649153030497486 0.789632963980642 1 1 1 + 29 0.006118619343476 0.848507123559588 0.732347315817110 1 1 1 + 29 0.327237560329878 0.010252492978569 0.017808250927982 1 1 1 + 29 0.502633453618475 0.161597528189006 0.974435804221113 1 1 1 + 29 0.500852167302170 0.011577730767442 0.251772073801004 1 1 1 + 29 0.329826626671333 0.163084709570801 0.270271372460471 1 1 1 + 29 0.350663671069340 0.003805634355414 0.495005490158372 1 1 1 + 29 0.512417302624573 0.180450535822380 0.506023687909194 1 1 1 + 29 0.518560197579919 0.009106762408919 0.719768740423533 1 1 1 + 29 0.345111531914752 0.161413634866567 0.735399833201638 1 1 1 + 29 0.326852047504073 0.311872307859847 0.022663417169684 1 1 1 + 29 0.498655411575979 0.507074361642623 0.021152197951082 1 1 1 + 29 0.502654809559920 0.321751705776487 0.232928441650310 1 1 1 + 29 0.329568731978596 0.497477702436781 0.256387741228715 1 1 1 + 29 0.352974738823914 0.325116427995207 0.511298638964036 1 1 1 + 29 0.504928474338567 0.505132699498851 0.509661673118911 1 1 1 + 29 0.498550570103002 0.337856777458751 0.782387253570985 1 1 1 + 29 0.322955135176193 0.498070410198838 0.828264897272227 1 1 1 + 29 0.328354492336207 0.673245967178468 0.037702234723674 1 1 1 + 29 0.512277127491829 0.826542787612100 0.020874700641758 1 1 1 + 29 0.499993832757048 0.666370533926665 0.287484496622199 1 1 1 + 29 0.338600444309501 0.844665227534688 0.251527565773338 1 1 1 + 29 0.331142934525072 0.654519028485210 0.560804957928268 1 1 1 + 29 0.506261423699488 0.823674086260595 0.508407880442686 1 1 1 + 29 0.503424014446762 0.660219971173313 0.786628711726248 1 1 1 + 29 0.349473730859859 0.837991634466496 0.782367874327365 1 1 1 + 29 0.666321573798031 0.999082528045370 0.979841225565584 1 1 1 + 29 0.839500473404885 0.158173370560417 0.978721892884469 1 1 1 + 29 0.819499547999727 0.011909154740332 0.244028131276693 1 1 1 + 29 0.662199624301681 0.166001584703992 0.219780088046880 1 1 1 + 29 0.674766191705633 0.008097853069339 0.488791195203360 1 1 1 + 29 0.826498846698986 0.184062621384553 0.501409304474793 1 1 1 + 29 0.829354065058464 0.000577791891056 0.741957903098152 1 1 1 + 29 0.680661072119809 0.174848247711062 0.737494328513476 1 1 1 + 29 0.680102237822366 0.348945612105972 0.995404075914539 1 1 1 + 29 0.847214715109819 0.496564480369273 0.038001867741100 1 1 1 + 29 0.821034709950518 0.322055518133530 0.263012835673983 1 1 1 + 29 0.669664045737693 0.501292873793789 0.249144447575197 1 1 1 + 29 0.667485297202245 0.350566881756316 0.503074838952522 1 1 1 + 29 0.831307743351318 0.494722273095139 0.474314489546969 1 1 1 + 29 0.833878006964745 0.338372078836167 0.753946922278851 1 1 1 + 29 0.677061741349000 0.509010103825548 0.757255747450577 1 1 1 + 29 0.668070868590868 0.663873627885275 0.008588467271515 1 1 1 + 29 0.822840181850312 0.847711400167056 0.005408046195157 1 1 1 + 29 0.828923506725753 0.664886902498123 0.241933300139409 1 1 1 + 29 0.671608903969762 0.829171998203900 0.266253095903305 1 1 1 + 29 0.666850712503048 0.663258037439332 0.499774110826270 1 1 1 + 29 0.820416263222278 0.824464748010304 0.504492051179862 1 1 1 + 29 0.842777078661007 0.673381053581273 0.758073486665338 1 1 1 + 29 0.659428616050041 0.811574017650069 0.738028144528162 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.003167127581790 -0.003736635055664 -0.012100097296285 1 1 1 + 29 0.158657615145925 0.154257008567064 -0.016294431462411 1 1 1 + 29 0.159852529992831 -0.012465562781560 0.248606621749240 1 1 1 + 29 0.000284642074032 0.168289205277256 0.258016845194100 1 1 1 + 29 -0.031617563051793 0.001442598118309 0.474308246418483 1 1 1 + 29 0.167436123851619 0.146041409799150 0.516111924124815 1 1 1 + 29 0.180655346193390 -0.007005113105220 0.754649233860187 1 1 1 + 29 -0.008763398153739 0.150650405896713 0.737529041751713 1 1 1 + 29 -0.013623549985779 0.320204537128583 0.023307763239968 1 1 1 + 29 0.153150462677324 0.476961786394119 0.019777642107227 1 1 1 + 29 0.163740202994358 0.337139774432271 0.296944054328793 1 1 1 + 29 0.010403825512706 0.514062843946810 0.279391583841368 1 1 1 + 29 -0.003645545284634 0.331261855834759 0.504095506258323 1 1 1 + 29 0.171618683362630 0.504380230579333 0.537516190386938 1 1 1 + 29 0.187589533393588 0.316759491159497 0.743124067913048 1 1 1 + 29 -0.003069404551789 0.493031396183339 0.777174944721780 1 1 1 + 29 -0.009699807594588 0.678949856993856 0.009269478456265 1 1 1 + 29 0.168099342491204 0.833102193103944 -0.004546301145798 1 1 1 + 29 0.177089678979378 0.670128966216193 0.287213656881226 1 1 1 + 29 0.008225666373010 0.815414092824324 0.268799525778281 1 1 1 + 29 -0.000124434500990 0.661979823657062 0.535978333155372 1 1 1 + 29 0.185056214958255 0.825035393127658 0.532940258553236 1 1 1 + 29 0.165085469016485 0.649153030497487 0.789632963980641 1 1 1 + 29 0.006118619343476 0.848507123559588 0.732347315817109 1 1 1 + 29 0.327237560329878 0.010252492978570 0.017808250927982 1 1 1 + 29 0.502633453618475 0.161597528189007 -0.025564195778887 1 1 1 + 29 0.500852167302170 0.011577730767442 0.251772073801004 1 1 1 + 29 0.329826626671333 0.163084709570801 0.270271372460471 1 1 1 + 29 0.350663671069340 0.003805634355414 0.495005490158372 1 1 1 + 29 0.512417302624574 0.180450535822381 0.506023687909194 1 1 1 + 29 0.518560197579919 0.009106762408918 0.719768740423535 1 1 1 + 29 0.345111531914752 0.161413634866567 0.735399833201639 1 1 1 + 29 0.326852047504073 0.311872307859847 0.022663417169684 1 1 1 + 29 0.498655411575980 0.507074361642623 0.021152197951082 1 1 1 + 29 0.502654809559919 0.321751705776487 0.232928441650311 1 1 1 + 29 0.329568731978596 0.497477702436781 0.256387741228715 1 1 1 + 29 0.352974738823914 0.325116427995207 0.511298638964036 1 1 1 + 29 0.504928474338567 0.505132699498850 0.509661673118912 1 1 1 + 29 0.498550570103002 0.337856777458751 0.782387253570986 1 1 1 + 29 0.322955135176192 0.498070410198838 0.828264897272228 1 1 1 + 29 0.328354492336206 0.673245967178469 0.037702234723675 1 1 1 + 29 0.512277127491829 0.826542787612100 0.020874700641759 1 1 1 + 29 0.499993832757048 0.666370533926665 0.287484496622200 1 1 1 + 29 0.338600444309501 0.844665227534690 0.251527565773338 1 1 1 + 29 0.331142934525072 0.654519028485209 0.560804957928268 1 1 1 + 29 0.506261423699489 0.823674086260595 0.508407880442686 1 1 1 + 29 0.503424014446762 0.660219971173313 0.786628711726248 1 1 1 + 29 0.349473730859859 0.837991634466496 0.782367874327365 1 1 1 + 29 0.666321573798031 -0.000917471954632 -0.020158774434418 1 1 1 + 29 0.839500473404885 0.158173370560417 -0.021278107115530 1 1 1 + 29 0.819499547999727 0.011909154740333 0.244028131276693 1 1 1 + 29 0.662199624301681 0.166001584703991 0.219780088046880 1 1 1 + 29 0.674766191705633 0.008097853069339 0.488791195203361 1 1 1 + 29 0.826498846698987 0.184062621384553 0.501409304474793 1 1 1 + 29 0.829354065058465 0.000577791891056 0.741957903098152 1 1 1 + 29 0.680661072119808 0.174848247711062 0.737494328513477 1 1 1 + 29 0.680102237822368 0.348945612105974 -0.004595924085461 1 1 1 + 29 0.847214715109820 0.496564480369272 0.038001867741099 1 1 1 + 29 0.821034709950518 0.322055518133531 0.263012835673982 1 1 1 + 29 0.669664045737692 0.501292873793789 0.249144447575197 1 1 1 + 29 0.667485297202245 0.350566881756315 0.503074838952522 1 1 1 + 29 0.831307743351316 0.494722273095138 0.474314489546968 1 1 1 + 29 0.833878006964746 0.338372078836167 0.753946922278852 1 1 1 + 29 0.677061741348999 0.509010103825549 0.757255747450577 1 1 1 + 29 0.668070868590868 0.663873627885276 0.008588467271516 1 1 1 + 29 0.822840181850312 0.847711400167055 0.005408046195156 1 1 1 + 29 0.828923506725754 0.664886902498123 0.241933300139409 1 1 1 + 29 0.671608903969760 0.829171998203900 0.266253095903305 1 1 1 + 29 0.666850712503048 0.663258037439331 0.499774110826270 1 1 1 + 29 0.820416263222276 0.824464748010305 0.504492051179863 1 1 1 + 29 0.842777078661007 0.673381053581273 0.758073486665338 1 1 1 + 29 0.659428616050042 0.811574017650069 0.738028144528161 1 1 1 + Force (-force, eV/Angstrom) + 29 0.434758086591968 0.276959259448079 -0.794250476546558 + 29 0.021193150454603 -0.854048837966634 -0.724488730238517 + 29 0.154341273887628 -0.537727227002670 -0.664408391613038 + 29 -0.183173056738762 0.441799251370841 0.115166155440483 + 29 -1.262577157937304 0.387584468321826 -0.441976863787502 + 29 0.425259012408531 -0.360525401699328 0.756792408431391 + 29 0.155947318451617 -0.212665708043121 0.283865702115126 + 29 -0.817907564684348 -0.795693807374664 0.143023635884231 + 29 -0.852662540574069 -0.348777093161819 0.559497389008582 + 29 0.078567637970513 -0.186535822549655 -0.463803566760660 + 29 -0.544111117491187 0.524390877147341 0.663948156336182 + 29 -0.046562099921612 0.329146643026351 0.369627586681671 + 29 -0.283393238751178 -0.279064333473617 -0.629787761188831 + 29 0.086299278092873 0.767074065553223 0.312946550507662 + 29 1.164747218250380 -0.558559421373118 -0.256364188621165 + 29 -0.006265431865052 0.060837238237583 0.457025223775695 + 29 -0.643003752651695 0.312784853763436 0.232919641677487 + 29 0.235586090647558 0.172197633639239 -0.488382969789357 + 29 -0.043606679185703 0.154381641316590 0.270206895670062 + 29 0.493329642875199 -0.687819066764393 -0.250218924195979 + 29 -0.383337414775313 -0.188588078116486 0.581895150659291 + 29 0.146224457433400 -0.331951361686583 0.528658085035696 + 29 0.408072132432902 -1.041724318078043 0.043466156451640 + 29 0.502398451705237 0.536870835609597 -0.360770615441999 + 29 -0.718422725790818 0.242683650041215 0.470758493655286 + 29 -0.165711264027672 0.184112566128006 -0.721688619777977 + 29 -0.548522218089061 0.568656118562615 0.342593914547427 + 29 0.268108387730531 -0.242003406909456 0.265301584727682 + 29 0.669448184302061 0.781869796194792 -0.516920912122545 + 29 -0.415239314319719 0.318778072642952 0.542663302512464 + 29 0.420961760178751 0.867665549702732 -0.868155080583475 + 29 0.276204210859079 0.338444929012546 -0.852414962303044 + 29 0.239856264038082 -0.319353946979639 0.191616702868643 + 29 -0.364308295663996 0.422315619139373 -0.480634809602693 + 29 -0.101553939132596 -0.683188283055065 -0.340710892523724 + 29 -0.182127366224095 0.329355831835311 -0.446133479850455 + 29 0.610301961287156 -1.216126388084777 0.474300168390864 + 29 0.522087594955581 0.610776284578806 -0.427261020251582 + 29 -0.209461991721242 -0.529415935914719 0.716187692452279 + 29 -0.732655865404015 0.332841706000753 1.510323196289488 + 29 -0.507264096395495 0.076693541263101 0.448722956313420 + 29 0.321651479794953 -0.546104790974726 -0.045988285975181 + 29 0.678267261229589 0.095872595043971 1.333462432495815 + 29 -0.004639657227254 0.471617814901552 -0.494988965289719 + 29 -0.711886771204778 -0.266974921235677 0.760621193934994 + 29 0.910060322538386 -0.700791699299110 -0.058574992794352 + 29 0.718999013401132 0.134705234708080 0.877277494738078 + 29 -0.148675739187036 0.046783348184449 0.478770858664598 + 29 0.433895012221113 -0.009409168618679 -0.273561728259722 + 29 0.551858044741638 -0.331227481025863 -0.959690172030345 + 29 -0.583129420620022 0.372307298561244 0.546531798876105 + 29 -0.157768421549309 -0.276653402359936 -0.402206990064457 + 29 0.292633239098103 0.214118709191198 -0.070825298370842 + 29 -0.154584496850950 1.088252352299793 0.190715519211210 + 29 0.278429889090626 0.782189707996247 0.137967764684278 + 29 0.998111685678954 -0.114666255599262 -0.760384724202284 + 29 0.631980709434128 0.824204131851612 -0.159914802606643 + 29 0.107663784367805 -0.141952940239354 0.903436445527807 + 29 -0.605680283597350 -0.325301073395148 0.976716659317944 + 29 0.796507767251094 0.063177218497835 -0.036082789926029 + 29 0.696935019095688 0.692400783534382 -0.388848832998323 + 29 -0.496462265270281 -0.671642838654582 -1.342839730211978 + 29 -0.413106762620588 -0.240320690267141 0.045689772055920 + 29 0.059854023396197 0.157253681174375 0.058409882395794 + 29 -0.543398360151772 -0.094236030208874 -0.183617213000885 + 29 -0.545931349926816 0.867123833029835 0.204778209973931 + 29 -0.415735418182709 -0.693255611878159 -0.812547223737951 + 29 0.525463401269502 -0.474288710219116 0.648896588488141 + 29 -0.514507724111932 0.759321990204046 -0.250330419665803 + 29 -1.177851509922099 -0.357631480312416 0.088120513743612 + 29 0.608611635201887 0.343364423705834 -0.394156290762894 + 29 -0.467699332790084 -1.312693731423645 -1.152005853686512 + Velocity (bohr/fs) + 29 0.001788865088316 -0.001189651972490 -0.002260048591827 + 29 0.003001475034562 -0.007902918583786 0.002219690470205 + 29 0.001171375160123 0.003440463330783 0.003616347615255 + 29 -0.004139871933352 -0.000851003355478 -0.001889275417829 + 29 0.000628580953084 0.000750035067785 0.000326157694452 + 29 0.001203038547437 -0.001622768832405 0.002748765063997 + 29 0.000988582361976 0.002467889410681 0.006153774375372 + 29 -0.004906409122217 -0.002943997597447 0.002862475089305 + 29 -0.001611623519563 0.004963010022848 -0.000640113497011 + 29 0.003617441133220 -0.000439297798714 -0.001678193542451 + 29 -0.001774945921823 -0.000616810265053 -0.000835116823587 + 29 0.001023975548613 -0.001202683291555 0.002588598577425 + 29 -0.001722350144244 -0.000279860398343 0.000554886713150 + 29 0.004512498653881 0.000410341061501 -0.000689970633905 + 29 -0.005343483328294 -0.005764040323954 0.002902193512539 + 29 0.003802230405378 0.002687601670386 0.002338872277181 + 29 0.000723107903467 -0.002487231908460 0.004285817829726 + 29 0.002938035676752 0.002983245665876 0.001329322297293 + 29 -0.000286193884459 0.000500990417328 0.000126098567266 + 29 0.004128377530277 -0.001813981911805 0.000138087422152 + 29 0.001783848072107 0.002724647941899 0.001441184926384 + 29 -0.000826459059584 -0.001077079259846 0.006976718066888 + 29 0.006153950372563 0.002177341637727 0.004201904139396 + 29 0.002034692465739 -0.004025377110332 0.004173355832094 + 29 -0.003296900426357 -0.003394762970945 -0.002641290418478 + 29 -0.002507828400038 0.001615023848130 0.005159925338679 + 29 -0.002634447054115 0.003984866419550 0.004244988709042 + 29 0.003270729793996 0.000292113013178 -0.003641339395644 + 29 0.000000028056668 -0.005623575202874 0.001527280995675 + 29 -0.000267732969202 0.000234503483936 0.003083629145700 + 29 -0.000736346700432 0.005453104952381 0.004062193685450 + 29 -0.001011016026599 0.003024666509915 -0.001053273878667 + 29 0.000062240239959 0.000914879472509 -0.001086681769519 + 29 -0.000536094418356 0.006109825313492 0.000777633546035 + 29 -0.002016771669816 -0.001069355194760 0.005656069206484 + 29 -0.000342824730344 -0.003710866977607 -0.000345582772012 + 29 -0.000016656853932 -0.003943270809992 0.003084245849880 + 29 0.005193719880462 0.006234806866430 0.000760941028978 + 29 -0.002333676696100 0.000538698039710 -0.001507937410827 + 29 -0.004228768054247 0.002326746387445 0.004032212331409 + 29 -0.004726887174540 -0.003498186758723 -0.001328931688260 + 29 0.000658561443354 0.000405851944749 -0.000028200394784 + 29 0.000384963076091 -0.000580970046729 -0.000437230743587 + 29 0.002110569007853 -0.001401022131973 -0.004059717840683 + 29 -0.003202633846313 0.002229186170092 0.004590740689807 + 29 0.001372446646086 -0.005188236224030 0.002774116266390 + 29 0.003595673476127 0.001050548482214 -0.000488721164450 + 29 -0.001937887792809 0.001439949851474 0.002144447042677 + 29 0.001849709613336 -0.002007389332033 0.002083237905935 + 29 -0.000690634535177 0.002439400313471 -0.005677031134014 + 29 0.003627439071937 -0.000343168723037 0.003891757319096 + 29 0.006647161105051 0.001834172016235 -0.004180951890152 + 29 -0.002901525557548 -0.001759716924262 0.001286064549370 + 29 0.002394804803237 0.000436892238554 -0.001153344809554 + 29 0.004343574025162 0.003679271355317 0.001198077425990 + 29 -0.002734989739112 -0.004808954064277 -0.003958614450755 + 29 -0.002696794041289 0.005967961812685 0.000449217702373 + 29 -0.002835254455918 -0.001154975356823 0.000879967793989 + 29 0.004864339265058 0.001639619355141 0.000184693748867 + 29 0.003911640755300 -0.004310512932946 0.004798250480406 + 29 0.001118373487271 -0.001356191916181 -0.003860277191077 + 29 -0.002149667761245 0.002056534029987 0.003665279983345 + 29 0.000824145906128 -0.001306756816556 -0.001684943971635 + 29 0.003759145683014 -0.003888847292839 0.006443330708230 + 29 -0.003496673654128 0.000257965942290 0.007577536109974 + 29 -0.002121654542625 -0.000846982417651 -0.005331812629602 + 29 0.001918787898905 -0.003673780968268 0.003088571446628 + 29 0.001814647861471 -0.003849461981899 -0.003458098642677 + 29 -0.003877798495784 0.000976853905886 0.003467074949154 + 29 -0.004438347950023 0.003839832573810 0.002166680513891 + 29 0.003170124549847 -0.001665946522099 -0.002563961286385 + 29 -0.001082047275962 -0.006170665041702 -0.004192234687290 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459077E+06 + 29 0.1662455077E+03 -0.1678620104E+04 0.1899679234E+02 + 29 0.1662472174E+03 -0.1678832645E+04 0.1899706139E+02 + 29 0.1661584674E+03 -0.1678861260E+04 0.1899780631E+02 + 29 0.1661553981E+03 -0.1678500234E+04 0.1900265321E+02 + 29 0.1662494088E+03 -0.1678533977E+04 0.1900404976E+02 + 29 0.1661603073E+03 -0.1678526012E+04 0.1900094765E+02 + 29 0.1663232424E+03 -0.1678041800E+04 0.1900649527E+02 + 29 0.1662669344E+03 -0.1678707192E+04 0.1899505290E+02 + 29 0.1662313467E+03 -0.1678748699E+04 0.1899890272E+02 + 29 0.1662912352E+03 -0.1678725225E+04 0.1899991127E+02 + 29 0.1661767797E+03 -0.1678745520E+04 0.1900233202E+02 + 29 0.1662301149E+03 -0.1678609583E+04 0.1899799345E+02 + 29 0.1661872369E+03 -0.1678586238E+04 0.1899949073E+02 + 29 0.1662245382E+03 -0.1678428310E+04 0.1900300395E+02 + 29 0.1662094319E+03 -0.1679060423E+04 0.1899422216E+02 + 29 0.1661485373E+03 -0.1678674239E+04 0.1900038561E+02 + 29 0.1662143027E+03 -0.1678689246E+04 0.1899970550E+02 + 29 0.1661976108E+03 -0.1678325190E+04 0.1900201539E+02 + 29 0.1662441737E+03 -0.1678649890E+04 0.1899786937E+02 + 29 0.1661952884E+03 -0.1679114140E+04 0.1899465136E+02 + 29 0.1662345764E+03 -0.1678535346E+04 0.1900113174E+02 + 29 0.1662373253E+03 -0.1679017599E+04 0.1899442539E+02 + 29 0.1663085122E+03 -0.1678171638E+04 0.1900290327E+02 + 29 0.1661923254E+03 -0.1678677474E+04 0.1899743185E+02 + 29 0.1662709294E+03 -0.1678688408E+04 0.1899639509E+02 + 29 0.1662359282E+03 -0.1678331087E+04 0.1900388053E+02 + 29 0.1661795806E+03 -0.1678640389E+04 0.1899697638E+02 + 29 0.1662725613E+03 -0.1678500746E+04 0.1899958553E+02 + 29 0.1662500740E+03 -0.1678178354E+04 0.1900593628E+02 + 29 0.1663038082E+03 -0.1678222069E+04 0.1900062299E+02 + 29 0.1662348456E+03 -0.1678421133E+04 0.1900124890E+02 + 29 0.1663389270E+03 -0.1677855413E+04 0.1900389243E+02 + 29 0.1661978813E+03 -0.1678427969E+04 0.1900228895E+02 + 29 0.1662396188E+03 -0.1678176287E+04 0.1900585509E+02 + 29 0.1661518541E+03 -0.1678764448E+04 0.1899462220E+02 + 29 0.1661289072E+03 -0.1678984925E+04 0.1899472936E+02 + 29 0.1662749189E+03 -0.1678692640E+04 0.1900013799E+02 + 29 0.1661840504E+03 -0.1678928726E+04 0.1899699835E+02 + 29 0.1661605024E+03 -0.1678944220E+04 0.1899169169E+02 + 29 0.1663833883E+03 -0.1678313788E+04 0.1900389808E+02 + 29 0.1662411363E+03 -0.1678192495E+04 0.1900443904E+02 + 29 0.1661770423E+03 -0.1678798416E+04 0.1899597394E+02 + 29 0.1662818012E+03 -0.1678458239E+04 0.1900007215E+02 + 29 0.1661968498E+03 -0.1678494169E+04 0.1900168528E+02 + 29 0.1662408942E+03 -0.1678763295E+04 0.1899915110E+02 + 29 0.1662472563E+03 -0.1678571311E+04 0.1899792042E+02 + 29 0.1663088974E+03 -0.1678189034E+04 0.1900351375E+02 + 29 0.1661445350E+03 -0.1678889693E+04 0.1899380635E+02 + 29 0.1661771401E+03 -0.1678284607E+04 0.1900471823E+02 + 29 0.1662848969E+03 -0.1678256753E+04 0.1899952802E+02 + 29 0.1663157022E+03 -0.1678372956E+04 0.1900113196E+02 + 29 0.1662285833E+03 -0.1678322937E+04 0.1900236821E+02 + 29 0.1662372917E+03 -0.1678519217E+04 0.1899721878E+02 + 29 0.1664181224E+03 -0.1677907923E+04 0.1900246202E+02 + 29 0.1662878181E+03 -0.1678168229E+04 0.1900189973E+02 + 29 0.1662633439E+03 -0.1678163424E+04 0.1900193705E+02 + 29 0.1661892730E+03 -0.1678473946E+04 0.1900013169E+02 + 29 0.1662828983E+03 -0.1678252537E+04 0.1900077383E+02 + 29 0.1663894456E+03 -0.1678190652E+04 0.1900083919E+02 + 29 0.1662751643E+03 -0.1677961039E+04 0.1900377472E+02 + 29 0.1662576776E+03 -0.1678367288E+04 0.1899924923E+02 + 29 0.1662915222E+03 -0.1678567458E+04 0.1899543680E+02 + 29 0.1662004412E+03 -0.1678122470E+04 0.1900408271E+02 + 29 0.1661483354E+03 -0.1678756644E+04 0.1899501714E+02 + 29 0.1662488469E+03 -0.1678224436E+04 0.1899927181E+02 + 29 0.1661655780E+03 -0.1678888690E+04 0.1899513426E+02 + 29 0.1662700783E+03 -0.1677984276E+04 0.1900629618E+02 + 29 0.1662442269E+03 -0.1678311727E+04 0.1899991533E+02 + 29 0.1663774219E+03 -0.1677732049E+04 0.1900389960E+02 + 29 0.1662195877E+03 -0.1678198534E+04 0.1900339783E+02 + 29 0.1662328720E+03 -0.1678753829E+04 0.1899828527E+02 + 29 0.1663128286E+03 -0.1678399488E+04 0.1900063933E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9500000000E+02, Etot,Ep,Ek (eV) = -0.3576749788E+06 -0.3576765726E+06 0.1593839912E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9500000000E+02 0.17126E+03 0.50000E+03 0.52876E+03 0.10000E+03 0.50232E+05 + TOTAL MOMENTUM + 0.10663E+01 -0.98580E+00 0.44860E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.6741597877E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717987E+03 0.275770E+00 0.679815E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.275775E+00 0.720191E+03 -0.207572E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.679838E-01 -0.207578E+00 0.719204E+03 + Pressure Internal(Hartree/bohr^3) + -0.4574220535E-02 -0.1756917441E-05 -0.4331101755E-06 + -0.1756917441E-05 -0.4588263395E-02 0.1322438823E-05 + -0.4331101755E-06 0.1322438823E-05 -0.4581972567E-02 + Position (normalized), move_x, move_y, move_z + 29 0.003247934832819 0.996205669662761 0.987749333035782 1 1 1 + 29 0.158798148355600 0.153892561261303 0.983869220537341 1 1 1 + 29 0.159906354636533 0.987699451944093 0.248867837472987 1 1 1 + 29 0.000091883315532 0.168246230776152 0.257882810435108 1 1 1 + 29 0.968420722064662 0.001475044309344 0.474335810187065 1 1 1 + 29 0.167489539368945 0.145967868851306 0.516297246179274 1 1 1 + 29 0.180700591982877 0.993112044798983 0.755078906116643 1 1 1 + 29 0.991012350550529 0.150517979018645 0.737728791970398 1 1 1 + 29 0.986306870580684 0.320439594310471 0.023256894591724 1 1 1 + 29 0.153319465723317 0.476942499727143 0.019664516575064 1 1 1 + 29 0.163660812319529 0.337107199568859 0.296878380884078 1 1 1 + 29 0.010452145371571 0.514004173184889 0.279569703562397 1 1 1 + 29 0.996275707308559 0.331250688716908 0.504141119743774 1 1 1 + 29 0.171829584373575 0.504394103137944 0.537464400877788 1 1 1 + 29 0.187330941034987 0.316493229705404 0.743330797048379 1 1 1 + 29 0.997108852527079 0.493156940882315 0.777334591042780 1 1 1 + 29 0.990338578400094 0.678831092845712 0.009568356024458 1 1 1 + 29 0.168235404043359 0.833240816648755 0.995552277639752 1 1 1 + 29 0.177076569594340 0.670151369158984 0.287219690010872 1 1 1 + 29 0.008415718961479 0.815333876756258 0.268811857013614 1 1 1 + 29 0.999961854568389 0.662108847761776 0.536073557677522 1 1 1 + 29 0.185016456385447 0.824987229366100 0.533425222793886 1 1 1 + 29 0.165371057464095 0.649262363798293 0.789927927798082 1 1 1 + 29 0.006210476021228 0.848314699485704 0.732644509812197 1 1 1 + 29 0.327088052658939 0.010091682069044 0.017617617540791 1 1 1 + 29 0.502517067897830 0.161671938922202 0.974806143278749 1 1 1 + 29 0.500732522011675 0.011760530493835 0.252066931203982 1 1 1 + 29 0.329978054567406 0.163100092274231 0.270012583186457 1 1 1 + 29 0.350658994183762 0.003536589490360 0.495118285786341 1 1 1 + 29 0.512407655538552 0.180459299503432 0.506234797494689 1 1 1 + 29 0.518522742734744 0.009356290018492 0.720063437556940 1 1 1 + 29 0.345062214705832 0.161553038076246 0.735334716834743 1 1 1 + 29 0.326853288599013 0.311917420615382 0.022585008258567 1 1 1 + 29 0.498632830281001 0.507357782381188 0.021211908441247 1 1 1 + 29 0.502560991683507 0.321706358541802 0.233329669150927 1 1 1 + 29 0.329553936267333 0.497301469825611 0.256368121123991 1 1 1 + 29 0.352969693226832 0.324940102500956 0.511510508504774 1 1 1 + 29 0.505168259330473 0.505420661223041 0.509719650547890 1 1 1 + 29 0.498442652735358 0.337885726261379 0.782273729157214 1 1 1 + 29 0.322762049657312 0.498177140542626 0.828532554809281 1 1 1 + 29 0.328136484542860 0.673081468683901 0.037604099125172 1 1 1 + 29 0.512305746997030 0.826565626446095 0.020873200041520 1 1 1 + 29 0.500007136425864 0.666342633467919 0.287439778997236 1 1 1 + 29 0.338699400631328 0.844596264878423 0.251247331478140 1 1 1 + 29 0.330997799522875 0.654625377716130 0.561119741947660 1 1 1 + 29 0.506319391635607 0.823435807101736 0.508603531698765 1 1 1 + 29 0.503587521799925 0.660268269802521 0.786585155840625 1 1 1 + 29 0.349383939621885 0.838058799030979 0.782513623428407 1 1 1 + 29 0.666405238907338 0.998988506004962 0.979990557404905 1 1 1 + 29 0.839464246399886 0.158290021686779 0.978332822718472 1 1 1 + 29 0.819673643690982 0.011890468436357 0.244296016641653 1 1 1 + 29 0.662512284069352 0.166089486969821 0.219490357699252 1 1 1 + 29 0.674628150136250 0.008013877569108 0.488882355775923 1 1 1 + 29 0.826612173194768 0.184075493975816 0.501326218192568 1 1 1 + 29 0.829555705813154 0.000744775951711 0.742040689026212 1 1 1 + 29 0.680525906219656 0.174623649852684 0.737223984337884 1 1 1 + 29 0.679971420758407 0.349219575144446 0.995437334915135 1 1 1 + 29 0.847081072308275 0.496511337824773 0.038054264817040 1 1 1 + 29 0.821266937639073 0.322134641532065 0.263015582613153 1 1 1 + 29 0.669841821063891 0.501090395436641 0.249482172019821 1 1 1 + 29 0.667532845895653 0.350498477461483 0.502807513965176 1 1 1 + 29 0.831210456215198 0.494823357872968 0.474586256978349 1 1 1 + 29 0.833919522130474 0.338312509592678 0.753827981530852 1 1 1 + 29 0.677237516963397 0.508826731822684 0.757708140556594 1 1 1 + 29 0.667910774308390 0.663886377470967 0.009123138901941 1 1 1 + 29 0.822744553411164 0.847665641900607 0.005031040781564 1 1 1 + 29 0.829016346924553 0.664719554291578 0.242158962809124 1 1 1 + 29 0.671690285816214 0.828994885528566 0.266003168643715 1 1 1 + 29 0.666672552731048 0.663298517038215 0.500020491317905 1 1 1 + 29 0.820216465633242 0.824647222926764 0.504643458310832 1 1 1 + 29 0.842921411630484 0.673300569980038 0.757897356211033 1 1 1 + 29 0.659381168060398 0.811293967400208 0.737745480485367 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.003247934832817 -0.003794330337239 -0.012250666964218 1 1 1 + 29 0.158798148355600 0.153892561261304 -0.016130779462657 1 1 1 + 29 0.159906354636534 -0.012300548055907 0.248867837472987 1 1 1 + 29 0.000091883315533 0.168246230776152 0.257882810435108 1 1 1 + 29 -0.031579277935338 0.001475044309343 0.474335810187064 1 1 1 + 29 0.167489539368945 0.145967868851306 0.516297246179275 1 1 1 + 29 0.180700591982876 -0.006887955201018 0.755078906116644 1 1 1 + 29 -0.008987649449470 0.150517979018646 0.737728791970399 1 1 1 + 29 -0.013693129419315 0.320439594310472 0.023256894591725 1 1 1 + 29 0.153319465723317 0.476942499727144 0.019664516575064 1 1 1 + 29 0.163660812319529 0.337107199568859 0.296878380884079 1 1 1 + 29 0.010452145371572 0.514004173184889 0.279569703562397 1 1 1 + 29 -0.003724292691442 0.331250688716907 0.504141119743775 1 1 1 + 29 0.171829584373575 0.504394103137944 0.537464400877788 1 1 1 + 29 0.187330941034987 0.316493229705403 0.743330797048379 1 1 1 + 29 -0.002891147472920 0.493156940882314 0.777334591042783 1 1 1 + 29 -0.009661421599906 0.678831092845710 0.009568356024458 1 1 1 + 29 0.168235404043360 0.833240816648754 -0.004447722360248 1 1 1 + 29 0.177076569594340 0.670151369158983 0.287219690010872 1 1 1 + 29 0.008415718961478 0.815333876756258 0.268811857013613 1 1 1 + 29 -0.000038145431610 0.662108847761776 0.536073557677521 1 1 1 + 29 0.185016456385447 0.824987229366100 0.533425222793886 1 1 1 + 29 0.165371057464095 0.649262363798294 0.789927927798081 1 1 1 + 29 0.006210476021228 0.848314699485704 0.732644509812197 1 1 1 + 29 0.327088052658940 0.010091682069044 0.017617617540791 1 1 1 + 29 0.502517067897830 0.161671938922202 -0.025193856721251 1 1 1 + 29 0.500732522011674 0.011760530493834 0.252066931203983 1 1 1 + 29 0.329978054567406 0.163100092274230 0.270012583186458 1 1 1 + 29 0.350658994183761 0.003536589490361 0.495118285786341 1 1 1 + 29 0.512407655538553 0.180459299503432 0.506234797494690 1 1 1 + 29 0.518522742734744 0.009356290018492 0.720063437556942 1 1 1 + 29 0.345062214705832 0.161553038076246 0.735334716834743 1 1 1 + 29 0.326853288599014 0.311917420615382 0.022585008258567 1 1 1 + 29 0.498632830281002 0.507357782381188 0.021211908441248 1 1 1 + 29 0.502560991683506 0.321706358541802 0.233329669150927 1 1 1 + 29 0.329553936267334 0.497301469825610 0.256368121123990 1 1 1 + 29 0.352969693226832 0.324940102500956 0.511510508504774 1 1 1 + 29 0.505168259330473 0.505420661223040 0.509719650547892 1 1 1 + 29 0.498442652735358 0.337885726261379 0.782273729157214 1 1 1 + 29 0.322762049657312 0.498177140542626 0.828532554809281 1 1 1 + 29 0.328136484542858 0.673081468683902 0.037604099125173 1 1 1 + 29 0.512305746997029 0.826565626446095 0.020873200041520 1 1 1 + 29 0.500007136425864 0.666342633467919 0.287439778997237 1 1 1 + 29 0.338699400631328 0.844596264878425 0.251247331478140 1 1 1 + 29 0.330997799522875 0.654625377716129 0.561119741947660 1 1 1 + 29 0.506319391635607 0.823435807101736 0.508603531698765 1 1 1 + 29 0.503587521799925 0.660268269802520 0.786585155840625 1 1 1 + 29 0.349383939621884 0.838058799030979 0.782513623428407 1 1 1 + 29 0.666405238907337 -0.001011493995039 -0.020009442595096 1 1 1 + 29 0.839464246399885 0.158290021686779 -0.021667177281527 1 1 1 + 29 0.819673643690982 0.011890468436357 0.244296016641653 1 1 1 + 29 0.662512284069352 0.166089486969820 0.219490357699252 1 1 1 + 29 0.674628150136250 0.008013877569108 0.488882355775923 1 1 1 + 29 0.826612173194769 0.184075493975815 0.501326218192568 1 1 1 + 29 0.829555705813155 0.000744775951711 0.742040689026212 1 1 1 + 29 0.680525906219656 0.174623649852684 0.737223984337884 1 1 1 + 29 0.679971420758409 0.349219575144447 -0.004562665084866 1 1 1 + 29 0.847081072308275 0.496511337824772 0.038054264817039 1 1 1 + 29 0.821266937639074 0.322134641532067 0.263015582613152 1 1 1 + 29 0.669841821063890 0.501090395436641 0.249482172019822 1 1 1 + 29 0.667532845895654 0.350498477461482 0.502807513965175 1 1 1 + 29 0.831210456215197 0.494823357872967 0.474586256978349 1 1 1 + 29 0.833919522130475 0.338312509592678 0.753827981530852 1 1 1 + 29 0.677237516963396 0.508826731822685 0.757708140556594 1 1 1 + 29 0.667910774308390 0.663886377470968 0.009123138901942 1 1 1 + 29 0.822744553411164 0.847665641900606 0.005031040781563 1 1 1 + 29 0.829016346924554 0.664719554291578 0.242158962809124 1 1 1 + 29 0.671690285816212 0.828994885528567 0.266003168643715 1 1 1 + 29 0.666672552731048 0.663298517038215 0.500020491317905 1 1 1 + 29 0.820216465633241 0.824647222926765 0.504643458310832 1 1 1 + 29 0.842921411630484 0.673300569980038 0.757897356211034 1 1 1 + 29 0.659381168060399 0.811293967400208 0.737745480485366 1 1 1 + Force (-force, eV/Angstrom) + 29 0.447390859613359 0.278652043662710 -0.812958603763029 + 29 0.036656075652486 -0.895043228341291 -0.730871551839578 + 29 0.156192366684884 -0.527353071196021 -0.660898527777417 + 29 -0.199544241972452 0.435769615512350 0.117918434488460 + 29 -1.272979841219780 0.400005569173490 -0.451630476370136 + 29 0.430441502438358 -0.362201424355209 0.769913093231976 + 29 0.163393449467219 -0.199831485559827 0.320062651588583 + 29 -0.856955064358944 -0.816239205752410 0.156340295698232 + 29 -0.865975791607257 -0.327249589288287 0.555949024104382 + 29 0.102235005010902 -0.183097907802147 -0.485500818115726 + 29 -0.545443062393388 0.530652963981922 0.659002717023117 + 29 -0.042505444940667 0.327017758483468 0.374103926632668 + 29 -0.295645794971115 -0.280212188007289 -0.631495982235047 + 29 0.098626951860956 0.772795476758139 0.301057358887776 + 29 1.159277028543694 -0.578033620545184 -0.250750847114992 + 29 -0.000289535393837 0.065177320752838 0.463156766311077 + 29 -0.644315309259201 0.305839579541609 0.243745011655344 + 29 0.251164106533367 0.184536877987927 -0.499788914074761 + 29 -0.053449140158909 0.156882254897767 0.263268291405391 + 29 0.503471193349784 -0.700445953026341 -0.255116050321999 + 29 -0.391972683201746 -0.176301938186124 0.586445966152179 + 29 0.144464972245936 -0.335452423186878 0.547357848979749 + 29 0.441918841711106 -1.044812367239698 0.056314562854982 + 29 0.512933300740582 0.520908660436324 -0.355983590711271 + 29 -0.750642176233914 0.232068726207960 0.450170417720751 + 29 -0.171950225564978 0.187305358762795 -0.709187395397439 + 29 -0.561102073804692 0.574422401402226 0.356213515542706 + 29 0.284491256164792 -0.233436692858244 0.246177382508728 + 29 0.672620143701029 0.764359539468456 -0.515177411908368 + 29 -0.413905334596683 0.323268114600322 0.555809349410801 + 29 0.426645512344708 0.896635938437618 -0.863380860456534 + 29 0.269718968372789 0.355866447802602 -0.864226969722268 + 29 0.241280512493488 -0.316056475640182 0.190564597354952 + 29 -0.366448285735420 0.451337534610305 -0.486604466564677 + 29 -0.112460095495885 -0.692244659650778 -0.325289684024599 + 29 -0.185707008547249 0.322525778996318 -0.450168593159104 + 29 0.621048505772156 -1.236639763359214 0.486111372369212 + 29 0.546425330443849 0.638686308093101 -0.435082429827175 + 29 -0.217931938576169 -0.533743377191200 0.702772179673103 + 29 -0.761802502514454 0.357004631510984 1.532610750723907 + 29 -0.526164081603453 0.062364370013608 0.429316862515980 + 29 0.326951581928869 -0.547882056348849 -0.042008997367895 + 29 0.682245969475525 0.093624209662469 1.338549441213574 + 29 0.002350548593876 0.468684623458777 -0.511799692347990 + 29 -0.734730532980427 -0.262180610625840 0.771486326809799 + 29 0.926966529738278 -0.724761357476401 -0.052456137876689 + 29 0.733439782553104 0.142447367751302 0.874534082436572 + 29 -0.165491663719589 0.055227573163874 0.484029289953585 + 29 0.438670122508310 -0.022016772043636 -0.272416954532362 + 29 0.555211420079918 -0.325256337662859 -0.987150406158207 + 29 -0.563234822755902 0.381356885921124 0.570627316075290 + 29 -0.138910233879240 -0.271799813884097 -0.414161174970309 + 29 0.287077326968714 0.213688727803294 -0.060840460766757 + 29 -0.137845360614597 1.094719987130512 0.186790813537716 + 29 0.300892813385952 0.805523342473828 0.148836743757437 + 29 0.982669241136460 -0.136888095257562 -0.773063680558875 + 29 0.631738819516631 0.850497637771642 -0.164974277128983 + 29 0.096789359761558 -0.155720755554912 0.909890410264300 + 29 -0.595342861729935 -0.327109558565262 0.975392613383907 + 29 0.817739661095748 0.040956010660232 -0.022624713140946 + 29 0.698824552818431 0.697145555968470 -0.406105802691780 + 29 -0.509872326617376 -0.666526908876041 -1.348237212248155 + 29 -0.406193095952022 -0.243292847069682 0.041236582808345 + 29 0.071384634974084 0.134284912157157 0.080840395898934 + 29 -0.557307008737977 -0.090925288827839 -0.166885514672226 + 29 -0.558149209471481 0.870526064777418 0.194525330492287 + 29 -0.412024335164283 -0.708715679517959 -0.813469074064215 + 29 0.525538123351471 -0.489197418622198 0.631430264617423 + 29 -0.541320760550520 0.775470892316584 -0.232459323895022 + 29 -1.195796648670014 -0.349909467541007 0.094855956413985 + 29 0.620302215623228 0.344129336284197 -0.406062062984281 + 29 -0.475577128780992 -1.337448118002000 -1.187925820391281 + Velocity (bohr/fs) + 29 0.001536722296494 -0.001179879739638 -0.001873378980922 + 29 0.002775033472081 -0.007085952279222 0.002259337170963 + 29 0.001043194531383 0.003337309906442 0.003536368046561 + 29 -0.003785668230163 -0.000910386037494 -0.001783998207572 + 29 0.000933356734125 0.000586569387127 0.000425955319168 + 29 0.000997187929740 -0.001404753365879 0.002337656228804 + 29 0.000872487682916 0.002345303816273 0.005622419994476 + 29 -0.004317787441972 -0.002506897821109 0.002612762059685 + 29 -0.001256741301733 0.004695263217237 -0.000747729458709 + 29 0.003329172721645 -0.000356226837421 -0.001424821537233 + 29 -0.001495143809947 -0.000717771973400 -0.000957226701387 + 29 0.000961764621374 -0.001205863424762 0.002297387249412 + 29 -0.001516951097056 -0.000182176321489 0.000688866398578 + 29 0.004158518807130 0.000167600513508 -0.000724637076638 + 29 -0.005275870357030 -0.005187413172886 0.002761079970482 + 29 0.003526414115378 0.002474580105654 0.002041442714539 + 29 0.000848443824623 -0.002391734255708 0.003908004758638 + 29 0.002656918565667 0.002716811989350 0.001369183516448 + 29 -0.000251947686555 0.000421498756811 0.000043171976885 + 29 0.003690117565003 -0.001490044087116 0.000197896634142 + 29 0.001761202693226 0.002576794358377 0.001174781850380 + 29 -0.000806496016679 -0.000906426555266 0.006320207828061 + 29 0.005588566722849 0.002307326227373 0.003882299825612 + 29 0.001746247002684 -0.003878644969364 0.003968709556067 + 29 -0.002853867271232 -0.003213326809311 -0.002576372052539 + 29 -0.002278631823221 0.001446138085931 0.004982199949531 + 29 -0.002289316767827 0.003536829166484 0.003839437433378 + 29 0.002956296311024 0.000336579638798 -0.003447034849998 + 29 -0.000185505673937 -0.005428052648135 0.001558807509068 + 29 -0.000133624107279 0.000128678101926 0.002707349480081 + 29 -0.000799931993664 0.004812330999289 0.004005924252423 + 29 -0.001012905420247 0.002708550593425 -0.000739303769434 + 29 -0.000008803381963 0.000936136581078 -0.001060428101940 + 29 -0.000396055954242 0.005544381907677 0.000854752323831 + 29 -0.001840407111041 -0.000801384492758 0.005336496217078 + 29 -0.000267023729528 -0.003530911982098 -0.000196524029847 + 29 -0.000185670293145 -0.003317205562424 0.002727007297421 + 29 0.004668011678788 0.005608314367497 0.000824773546841 + 29 -0.002104749812556 0.000646466584541 -0.001594352671115 + 29 -0.003714404047670 0.002062041649846 0.003318087383482 + 29 -0.004240004807602 -0.003262816074667 -0.001353596337251 + 29 0.000520967110880 0.000527550587466 -0.000013982981269 + 29 0.000168864284981 -0.000564884262599 -0.000774796743754 + 29 0.001957280391518 -0.001429047489313 -0.003625074110504 + 29 -0.002769564542744 0.002140100365757 0.004044827946605 + 29 0.001018605082052 -0.004613568782028 0.002587568188626 + 29 0.003133194366220 0.000935776194687 -0.000695328400665 + 29 -0.001753418810223 0.001321049456874 0.001855275884795 + 29 0.001594463514577 -0.001856949154763 0.002007099752673 + 29 -0.000793415571688 0.002352617594518 -0.004994725290713 + 29 0.003521914687685 -0.000422382126427 0.003454079630789 + 29 0.006204401245403 0.001776502712762 -0.003763809188494 + 29 -0.002770496459877 -0.001690787940039 0.001210667959998 + 29 0.002260939751377 0.000103314797313 -0.001121593191590 + 29 0.003947365749650 0.003192007344072 0.001071233822279 + 29 -0.002809769261942 -0.004424187615600 -0.003458521845552 + 29 -0.002675224616314 0.005302103642986 0.000461437768191 + 29 -0.002657171751715 -0.001029766087775 0.000565244701893 + 29 0.004676350756564 0.001610480792457 -0.000098613715852 + 29 0.003403796940313 -0.004011193878186 0.004457154588795 + 29 0.000844025267428 -0.001449584841535 -0.003469433141199 + 29 -0.001854098308286 0.002091854307820 0.003770547451092 + 29 0.000877427957587 -0.001144796146484 -0.001574332428814 + 29 0.003467416037136 -0.003646124134168 0.005955141249920 + 29 -0.003090024370776 0.000264788717990 0.007074505308658 + 29 -0.001814611157530 -0.001025558009069 -0.004998969679142 + 29 0.001893572539470 -0.003212594058752 0.003088573888958 + 29 0.001537285921382 -0.003436106735580 -0.003383418089670 + 29 -0.003449615253042 0.000693584941380 0.003281487105744 + 29 -0.003787189007540 0.003658186112533 0.001983696470816 + 29 0.002769517240566 -0.001639741895374 -0.002266734119363 + 29 -0.000872895509648 -0.005355206474390 -0.003563648689628 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459086E+06 + 29 0.1662471269E+03 -0.1678627358E+04 0.1899683381E+02 + 29 0.1662507471E+03 -0.1678836117E+04 0.1899711839E+02 + 29 0.1661568676E+03 -0.1678862010E+04 0.1899777307E+02 + 29 0.1661546603E+03 -0.1678509247E+04 0.1900269862E+02 + 29 0.1662503653E+03 -0.1678530554E+04 0.1900407219E+02 + 29 0.1661590335E+03 -0.1678539741E+04 0.1900096757E+02 + 29 0.1663275617E+03 -0.1678025567E+04 0.1900647535E+02 + 29 0.1662711562E+03 -0.1678709882E+04 0.1899526474E+02 + 29 0.1662300628E+03 -0.1678745123E+04 0.1899886008E+02 + 29 0.1662946329E+03 -0.1678714856E+04 0.1900007527E+02 + 29 0.1661758907E+03 -0.1678751152E+04 0.1900231197E+02 + 29 0.1662280015E+03 -0.1678602330E+04 0.1899783959E+02 + 29 0.1661873801E+03 -0.1678590292E+04 0.1899952279E+02 + 29 0.1662225736E+03 -0.1678432864E+04 0.1900290907E+02 + 29 0.1662074862E+03 -0.1679061116E+04 0.1899413279E+02 + 29 0.1661470061E+03 -0.1678668856E+04 0.1900027125E+02 + 29 0.1662131667E+03 -0.1678701747E+04 0.1899971781E+02 + 29 0.1661992978E+03 -0.1678310768E+04 0.1900196341E+02 + 29 0.1662444489E+03 -0.1678651841E+04 0.1899787465E+02 + 29 0.1661957195E+03 -0.1679108418E+04 0.1899459809E+02 + 29 0.1662354332E+03 -0.1678539980E+04 0.1900122052E+02 + 29 0.1662374586E+03 -0.1679017804E+04 0.1899445907E+02 + 29 0.1663109446E+03 -0.1678143954E+04 0.1900285013E+02 + 29 0.1661922903E+03 -0.1678684227E+04 0.1899748892E+02 + 29 0.1662746504E+03 -0.1678691696E+04 0.1899661603E+02 + 29 0.1662336840E+03 -0.1678324668E+04 0.1900376232E+02 + 29 0.1661799172E+03 -0.1678644475E+04 0.1899695141E+02 + 29 0.1662708535E+03 -0.1678494234E+04 0.1899952032E+02 + 29 0.1662467714E+03 -0.1678198647E+04 0.1900594251E+02 + 29 0.1663077241E+03 -0.1678212286E+04 0.1900075701E+02 + 29 0.1662348241E+03 -0.1678405609E+04 0.1900108243E+02 + 29 0.1663420369E+03 -0.1677848641E+04 0.1900391659E+02 + 29 0.1661985060E+03 -0.1678428965E+04 0.1900233292E+02 + 29 0.1662380090E+03 -0.1678176214E+04 0.1900578999E+02 + 29 0.1661506960E+03 -0.1678766659E+04 0.1899464717E+02 + 29 0.1661281317E+03 -0.1678991534E+04 0.1899476459E+02 + 29 0.1662760017E+03 -0.1678700672E+04 0.1900023257E+02 + 29 0.1661845860E+03 -0.1678935285E+04 0.1899694204E+02 + 29 0.1661587846E+03 -0.1678944883E+04 0.1899160283E+02 + 29 0.1663892767E+03 -0.1678306600E+04 0.1900398505E+02 + 29 0.1662430702E+03 -0.1678183395E+04 0.1900444069E+02 + 29 0.1661770970E+03 -0.1678797759E+04 0.1899593839E+02 + 29 0.1662827504E+03 -0.1678456218E+04 0.1900009695E+02 + 29 0.1661958287E+03 -0.1678509756E+04 0.1900169507E+02 + 29 0.1662425132E+03 -0.1678755408E+04 0.1899914036E+02 + 29 0.1662485534E+03 -0.1678566147E+04 0.1899782071E+02 + 29 0.1663103647E+03 -0.1678196723E+04 0.1900357673E+02 + 29 0.1661448734E+03 -0.1678885567E+04 0.1899387644E+02 + 29 0.1661765588E+03 -0.1678291091E+04 0.1900474657E+02 + 29 0.1662865277E+03 -0.1678249105E+04 0.1899952093E+02 + 29 0.1663144204E+03 -0.1678377592E+04 0.1900112119E+02 + 29 0.1662259019E+03 -0.1678319384E+04 0.1900222676E+02 + 29 0.1662354579E+03 -0.1678526727E+04 0.1899716925E+02 + 29 0.1664193152E+03 -0.1677901086E+04 0.1900242264E+02 + 29 0.1662921124E+03 -0.1678163163E+04 0.1900196560E+02 + 29 0.1662631923E+03 -0.1678155381E+04 0.1900181288E+02 + 29 0.1661905299E+03 -0.1678475556E+04 0.1900015916E+02 + 29 0.1662852458E+03 -0.1678249684E+04 0.1900081388E+02 + 29 0.1663908756E+03 -0.1678179241E+04 0.1900082614E+02 + 29 0.1662782923E+03 -0.1677954185E+04 0.1900381190E+02 + 29 0.1662578557E+03 -0.1678364002E+04 0.1899921221E+02 + 29 0.1662920874E+03 -0.1678574737E+04 0.1899552425E+02 + 29 0.1661990381E+03 -0.1678120494E+04 0.1900397150E+02 + 29 0.1661477589E+03 -0.1678751626E+04 0.1899504885E+02 + 29 0.1662488425E+03 -0.1678213682E+04 0.1899915579E+02 + 29 0.1661649691E+03 -0.1678900029E+04 0.1899516499E+02 + 29 0.1662698545E+03 -0.1677994585E+04 0.1900629675E+02 + 29 0.1662437047E+03 -0.1678313824E+04 0.1899992285E+02 + 29 0.1663826933E+03 -0.1677721997E+04 0.1900399519E+02 + 29 0.1662194570E+03 -0.1678209851E+04 0.1900335964E+02 + 29 0.1662323527E+03 -0.1678747679E+04 0.1899824460E+02 + 29 0.1663200893E+03 -0.1678394750E+04 0.1900073556E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9600000000E+02, Etot,Ep,Ek (eV) = -0.3576751785E+06 -0.3576765414E+06 0.1362912424E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9600000000E+02 0.14644E+03 0.50000E+03 0.52478E+03 0.10000E+03 0.50379E+05 + TOTAL MOMENTUM + 0.99709E+00 -0.92181E+00 0.41931E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5869233338E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717852E+03 0.301601E+00 0.758948E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.301573E+00 0.720049E+03 -0.220158E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.758934E-01 -0.220184E+00 0.719062E+03 + Pressure Internal(Hartree/bohr^3) + -0.4573361529E-02 -0.1921378944E-05 -0.4835132264E-06 + -0.1921378944E-05 -0.4587355150E-02 0.1402685337E-05 + -0.4835132264E-06 0.1402685337E-05 -0.4581070083E-02 + Position (normalized), move_x, move_y, move_z + 29 0.003317139274723 0.996148187493210 0.987625589557086 1 1 1 + 29 0.158928508247456 0.153565292373537 0.984036396359920 1 1 1 + 29 0.159954364513008 0.987860218597448 0.249124441291558 1 1 1 + 29 0.999915092870912 0.168200335251085 0.257755619800368 1 1 1 + 29 0.968473549326881 0.001499857824234 0.474370617751308 1 1 1 + 29 0.167533467301280 0.145904280643774 0.516454219966920 1 1 1 + 29 0.180740516659568 0.993223830664726 0.755472507600341 1 1 1 + 29 0.990815108252157 0.150405687649955 0.737911620498076 1 1 1 + 29 0.986253769494337 0.320662879137144 0.023198275505379 1 1 1 + 29 0.153475449720965 0.476927012257586 0.019569009853293 1 1 1 + 29 0.163594250108389 0.337069706997763 0.296803890554581 1 1 1 + 29 0.010497711011329 0.513945130021395 0.279727983220153 1 1 1 + 29 0.996206373046556 0.331244072154220 0.504196374855294 1 1 1 + 29 0.172024629477792 0.504396591399258 0.537410083999132 1 1 1 + 29 0.187074513701514 0.316253106477129 0.743528364396840 1 1 1 + 29 0.997274836793985 0.493272959640700 0.777473866926196 1 1 1 + 29 0.990383015759234 0.678716380779216 0.009841715624130 1 1 1 + 29 0.168358705456735 0.833367402743206 0.995654184203154 1 1 1 + 29 0.177065084360639 0.670170112064225 0.287219978421579 1 1 1 + 29 0.008585888115289 0.815268637762885 0.268828503176326 1 1 1 + 29 0.000047490509930 0.662231365061074 0.536150352863751 1 1 1 + 29 0.184977486463795 0.824946909618059 0.533865707228767 1 1 1 + 29 0.165631013489334 0.649378266972745 0.790201437253890 1 1 1 + 29 0.006289084410422 0.848128498157028 0.732928441802544 1 1 1 + 29 0.326958971633835 0.009938814576358 0.017431000658914 1 1 1 + 29 0.502411018232362 0.161738697236256 0.975165332500872 1 1 1 + 29 0.500628688873582 0.011922988809239 0.252334270865430 1 1 1 + 29 0.330115214281102 0.163117565787918 0.269766633704527 1 1 1 + 29 0.350645562384212 0.003275758938804 0.495233741567807 1 1 1 + 29 0.512404258512052 0.180463097115958 0.506420116801835 1 1 1 + 29 0.518482109851985 0.009576532335337 0.720355315642978 1 1 1 + 29 0.345012654155760 0.161678038045227 0.735291579214926 1 1 1 + 29 0.326851188135900 0.311963691601505 0.022508141930462 1 1 1 + 29 0.498616749402386 0.507615592884030 0.021277356716033 1 1 1 + 29 0.502475152775451 0.321673476258557 0.233709848447432 1 1 1 + 29 0.329542665667323 0.497133022018442 0.256358964816913 1 1 1 + 29 0.352956614068995 0.324792609161215 0.511697946290665 1 1 1 + 29 0.505384156107587 0.505680171696449 0.509782442183363 1 1 1 + 29 0.498345108723741 0.337919884206790 0.782153797392336 1 1 1 + 29 0.322592542637063 0.498271702494456 0.828750754645573 1 1 1 + 29 0.327940591724056 0.672927457735219 0.037504031757634 1 1 1 + 29 0.512327983237491 0.826594286023305 0.020872653156637 1 1 1 + 29 0.500010316943763 0.666315391078321 0.287371045507960 1 1 1 + 29 0.338791510024980 0.844525726836585 0.250996757273755 1 1 1 + 29 0.330872575289257 0.654727940713297 0.561397229696503 1 1 1 + 29 0.506360857847828 0.823223719095996 0.508786770127670 1 1 1 + 29 0.503729870483492 0.660311319734788 0.786526896918102 1 1 1 + 29 0.349302565695705 0.838120592617181 0.782639536693072 1 1 1 + 29 0.666477222070777 0.998901256460368 0.980135119035277 1 1 1 + 29 0.839423021796759 0.158403028286461 0.977990530557362 1 1 1 + 29 0.819843350120556 0.011867922659563 0.244533901578312 1 1 1 + 29 0.662805285283221 0.166175003271580 0.219228964994727 1 1 1 + 29 0.674495741497970 0.007932801802853 0.488968469604862 1 1 1 + 29 0.826719555021169 0.184072706764121 0.501245073018822 1 1 1 + 29 0.829739398843283 0.000889389130601 0.742114760585909 1 1 1 + 29 0.680386788181395 0.174416367549255 0.736987907751955 1 1 1 + 29 0.679841087857548 0.349463192637860 0.995471642833702 1 1 1 + 29 0.846955327428783 0.496463956706342 0.038084634791638 1 1 1 + 29 0.821491205763283 0.322212729980238 0.262998395969592 1 1 1 + 29 0.669996317445194 0.500901309237384 0.249797095070825 1 1 1 + 29 0.667567689225535 0.350425376243822 0.502566820483397 1 1 1 + 29 0.831126750060128 0.494926475641558 0.474866599262278 1 1 1 + 29 0.833963659690448 0.338260326173772 0.753716397602966 1 1 1 + 29 0.677400223422836 0.508654176632162 0.758127740545150 1 1 1 + 29 0.667769226720950 0.663899476019285 0.009624365416963 1 1 1 + 29 0.822663043214155 0.847611287288176 0.004676062375252 1 1 1 + 29 0.829108353410793 0.664573295625525 0.242385550554676 1 1 1 + 29 0.671758970682604 0.828836572480154 0.265757672354739 1 1 1 + 29 0.666513968105409 0.663325743785160 0.500254608933041 1 1 1 + 29 0.820046565563977 0.824821852669390 0.504782517778669 1 1 1 + 29 0.843047433279280 0.673220985325442 0.757741575730505 1 1 1 + 29 0.659343405772652 0.811051253328204 0.737506330364831 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.003317139274721 -0.003851812506790 -0.012374410442914 1 1 1 + 29 0.158928508247455 0.153565292373538 -0.015963603640078 1 1 1 + 29 0.159954364513009 -0.012139781402553 0.249124441291558 1 1 1 + 29 -0.000084907129087 0.168200335251086 0.257755619800369 1 1 1 + 29 -0.031526450673119 0.001499857824233 0.474370617751307 1 1 1 + 29 0.167533467301280 0.145904280643774 0.516454219966921 1 1 1 + 29 0.180740516659567 -0.006776169335275 0.755472507600342 1 1 1 + 29 -0.009184891747842 0.150405687649956 0.737911620498076 1 1 1 + 29 -0.013746230505662 0.320662879137145 0.023198275505380 1 1 1 + 29 0.153475449720965 0.476927012257587 0.019569009853293 1 1 1 + 29 0.163594250108389 0.337069706997762 0.296803890554581 1 1 1 + 29 0.010497711011330 0.513945130021395 0.279727983220153 1 1 1 + 29 -0.003793626953445 0.331244072154220 0.504196374855294 1 1 1 + 29 0.172024629477792 0.504396591399258 0.537410083999132 1 1 1 + 29 0.187074513701513 0.316253106477128 0.743528364396840 1 1 1 + 29 -0.002725163206015 0.493272959640699 0.777473866926198 1 1 1 + 29 -0.009616984240766 0.678716380779214 0.009841715624131 1 1 1 + 29 0.168358705456735 0.833367402743205 -0.004345815796846 1 1 1 + 29 0.177065084360638 0.670170112064224 0.287219978421580 1 1 1 + 29 0.008585888115289 0.815268637762885 0.268828503176326 1 1 1 + 29 0.000047490509930 0.662231365061074 0.536150352863750 1 1 1 + 29 0.184977486463796 0.824946909618058 0.533865707228767 1 1 1 + 29 0.165631013489333 0.649378266972745 0.790201437253889 1 1 1 + 29 0.006289084410422 0.848128498157027 0.732928441802543 1 1 1 + 29 0.326958971633835 0.009938814576359 0.017431000658914 1 1 1 + 29 0.502411018232362 0.161738697236256 -0.024834667499128 1 1 1 + 29 0.500628688873581 0.011922988809239 0.252334270865431 1 1 1 + 29 0.330115214281102 0.163117565787918 0.269766633704527 1 1 1 + 29 0.350645562384212 0.003275758938805 0.495233741567807 1 1 1 + 29 0.512404258512053 0.180463097115958 0.506420116801836 1 1 1 + 29 0.518482109851984 0.009576532335337 0.720355315642979 1 1 1 + 29 0.345012654155759 0.161678038045226 0.735291579214926 1 1 1 + 29 0.326851188135900 0.311963691601505 0.022508141930462 1 1 1 + 29 0.498616749402387 0.507615592884030 0.021277356716033 1 1 1 + 29 0.502475152775450 0.321673476258557 0.233709848447433 1 1 1 + 29 0.329542665667324 0.497133022018442 0.256358964816913 1 1 1 + 29 0.352956614068995 0.324792609161214 0.511697946290665 1 1 1 + 29 0.505384156107587 0.505680171696449 0.509782442183364 1 1 1 + 29 0.498345108723741 0.337919884206790 0.782153797392336 1 1 1 + 29 0.322592542637063 0.498271702494456 0.828750754645573 1 1 1 + 29 0.327940591724054 0.672927457735220 0.037504031757634 1 1 1 + 29 0.512327983237491 0.826594286023305 0.020872653156637 1 1 1 + 29 0.500010316943764 0.666315391078320 0.287371045507961 1 1 1 + 29 0.338791510024981 0.844525726836587 0.250996757273754 1 1 1 + 29 0.330872575289257 0.654727940713296 0.561397229696503 1 1 1 + 29 0.506360857847829 0.823223719095996 0.508786770127671 1 1 1 + 29 0.503729870483491 0.660311319734787 0.786526896918102 1 1 1 + 29 0.349302565695704 0.838120592617181 0.782639536693072 1 1 1 + 29 0.666477222070776 -0.001098743539634 -0.019864880964725 1 1 1 + 29 0.839423021796759 0.158403028286461 -0.022009469442637 1 1 1 + 29 0.819843350120556 0.011867922659563 0.244533901578312 1 1 1 + 29 0.662805285283222 0.166175003271579 0.219228964994727 1 1 1 + 29 0.674495741497970 0.007932801802853 0.488968469604863 1 1 1 + 29 0.826719555021169 0.184072706764120 0.501245073018822 1 1 1 + 29 0.829739398843285 0.000889389130600 0.742114760585909 1 1 1 + 29 0.680386788181394 0.174416367549255 0.736987907751955 1 1 1 + 29 0.679841087857550 0.349463192637861 -0.004528357166298 1 1 1 + 29 0.846955327428784 0.496463956706342 0.038084634791637 1 1 1 + 29 0.821491205763284 0.322212729980240 0.262998395969592 1 1 1 + 29 0.669996317445194 0.500901309237384 0.249797095070826 1 1 1 + 29 0.667567689225536 0.350425376243821 0.502566820483396 1 1 1 + 29 0.831126750060126 0.494926475641556 0.474866599262277 1 1 1 + 29 0.833963659690449 0.338260326173771 0.753716397602966 1 1 1 + 29 0.677400223422836 0.508654176632163 0.758127740545151 1 1 1 + 29 0.667769226720949 0.663899476019285 0.009624365416964 1 1 1 + 29 0.822663043214155 0.847611287288175 0.004676062375251 1 1 1 + 29 0.829108353410794 0.664573295625525 0.242385550554676 1 1 1 + 29 0.671758970682602 0.828836572480155 0.265757672354739 1 1 1 + 29 0.666513968105410 0.663325743785160 0.500254608933041 1 1 1 + 29 0.820046565563975 0.824821852669391 0.504782517778670 1 1 1 + 29 0.843047433279280 0.673220985325443 0.757741575730506 1 1 1 + 29 0.659343405772653 0.811051253328204 0.737506330364831 1 1 1 + Force (-force, eV/Angstrom) + 29 0.461052241030347 0.279568063744313 -0.830345751089671 + 29 0.049860570999464 -0.929176614751004 -0.737196754435862 + 29 0.155195108083630 -0.514285715491650 -0.655044503682543 + 29 -0.213735941013522 0.428662436662815 0.119643665394496 + 29 -1.282888145557959 0.409922126257361 -0.460738845949236 + 29 0.433930445875160 -0.362162556514235 0.780494502003489 + 29 0.170348787811770 -0.187218089655850 0.351904594317277 + 29 -0.891358954858159 -0.832649793629961 0.168684629376719 + 29 -0.877941269917816 -0.307969164505331 0.552902317822376 + 29 0.123521198611611 -0.181640330279262 -0.505477588261891 + 29 -0.546074090675078 0.536544895176759 0.654273580433384 + 29 -0.039063082630936 0.326401069870296 0.376276315537907 + 29 -0.307607774279793 -0.280133366937901 -0.630870493249842 + 29 0.108800816677960 0.776563295840170 0.289543747430818 + 29 1.151785408298402 -0.594564516534517 -0.246235516064960 + 29 0.003965162657941 0.070267027181142 0.467739600596340 + 29 -0.644387027988345 0.300606912322146 0.253944621681191 + 29 0.264250537405021 0.194080363574463 -0.508371427388149 + 29 -0.060525306467353 0.159023965628361 0.257532665668716 + 29 0.511821578769352 -0.711386514941152 -0.260439623638553 + 29 -0.400165854786808 -0.165286929379289 0.590213799018770 + 29 0.145606112659809 -0.337699792192050 0.562706054799138 + 29 0.475729060775299 -1.042989690552255 0.069856159843211 + 29 0.520058831439342 0.507219885674666 -0.351049905648745 + 29 -0.778114266079475 0.221422101448663 0.429928453622876 + 29 -0.176552399954608 0.187898548623342 -0.699630570630870 + 29 -0.574008036775300 0.579726225645150 0.368951179228246 + 29 0.299673856848125 -0.225430165204663 0.227703791588113 + 29 0.674255039760657 0.747781225932059 -0.516918452537064 + 29 -0.411419083904253 0.326867321117812 0.565776683314149 + 29 0.432419206193545 0.920304333554602 -0.855710887791169 + 29 0.262813042756168 0.369619959652452 -0.871952870142653 + 29 0.241380026821113 -0.313182620294078 0.188225092726043 + 29 -0.366136460684148 0.477384344693104 -0.489969287093942 + 29 -0.119588257258213 -0.702248286283538 -0.311323544294912 + 29 -0.188693153119411 0.314697957335130 -0.454302315130603 + 29 0.629413332529080 -1.254629959040248 0.495205462874017 + 29 0.566670264994376 0.661797211552259 -0.442097026225807 + 29 -0.224689474732116 -0.536952762144351 0.689130569589072 + 29 -0.786917111718271 0.380470854344578 1.551323037218574 + 29 -0.542609800509190 0.049201938103958 0.411324584663425 + 29 0.332576544431467 -0.548288281343973 -0.037760313809839 + 29 0.685060476919607 0.093538950309150 1.340585905130621 + 29 0.008160332201643 0.463866442663645 -0.524330997556115 + 29 -0.754753355859022 -0.257623708054319 0.780271098264125 + 29 0.939214794166433 -0.744872550606291 -0.047145447256081 + 29 0.744104381519287 0.149728606909863 0.870748472838236 + 29 -0.181342270397821 0.063593991296022 0.487880184360176 + 29 0.441723802091524 -0.033204732260155 -0.271263112227391 + 29 0.558974419830360 -0.319364561110024 -1.012844055419968 + 29 -0.544402940731633 0.389635361290897 0.589221880354261 + 29 -0.119782693887577 -0.267613415720129 -0.424579354444486 + 29 0.278958554526312 0.211830616800575 -0.051862940164958 + 29 -0.122835110048862 1.098678777325266 0.183114822230333 + 29 0.320090873168637 0.824872853755383 0.158956805164458 + 29 0.965473617131057 -0.157830489094025 -0.783947531950606 + 29 0.630945192694209 0.874997941720686 -0.169560287212917 + 29 0.086795586655066 -0.168577726142890 0.915465047814663 + 29 -0.585809942569626 -0.329789410245597 0.972471297848967 + 29 0.836805172669615 0.023533314835981 -0.010393504400624 + 29 0.698878661251525 0.699267092202406 -0.421724672914733 + 29 -0.521324998949340 -0.661412569521643 -1.352014743186363 + 29 -0.397649806972664 -0.245259355528968 0.036155529339552 + 29 0.080629515687426 0.110825540367368 0.100514868921383 + 29 -0.570272978187745 -0.083895467038388 -0.148597446840154 + 29 -0.566317035065508 0.871773491657981 0.185072734572381 + 29 -0.408974184629144 -0.720496017542970 -0.813501116960867 + 29 0.524639500146632 -0.502654469935426 0.612989972505216 + 29 -0.564730072283775 0.785606733631325 -0.214065048587535 + 29 -1.210160546878240 -0.339847352836680 0.103157344072306 + 29 0.629989691882856 0.344430126080827 -0.416020964936158 + 29 -0.483620487227228 -1.354896988911837 -1.218709340338205 + Velocity (bohr/fs) + 29 0.001310422196975 -0.001180403639033 -0.001523134851511 + 29 0.002582045127668 -0.006370648060311 0.002315735151838 + 29 0.000931943798918 0.003264222836202 0.003488368327059 + 29 -0.003481418650058 -0.000970983451258 -0.001700620256578 + 29 0.001227202822419 0.000435908511612 0.000524799150911 + 29 0.000812191416150 -0.001212607477680 0.001970025763013 + 29 0.000769267528757 0.002246065540100 0.005162479817423 + 29 -0.003793550983170 -0.002114562030667 0.002397255182374 + 29 -0.000932749232485 0.004477208454510 -0.000852856799479 + 29 0.003080720301665 -0.000282374193638 -0.001194364636300 + 29 -0.001246147338039 -0.000819072171067 -0.001077062347876 + 29 0.000910361146361 -0.001217904931303 0.002043415220772 + 29 -0.001334296307526 -0.000092527381019 0.000819138321637 + 29 0.003858522127030 -0.000058358513647 -0.000759344833640 + 29 -0.005252532566757 -0.004686362802411 0.002649983392731 + 29 0.003295919642491 0.002294396160755 0.001779109761060 + 29 0.000971963522681 -0.002319917005676 0.003584061873724 + 29 0.002412108575110 0.002487081386845 0.001419806650206 + 29 -0.000219698257438 0.000350166409137 -0.000031923214050 + 29 0.003308548958713 -0.001196925088362 0.000256541933894 + 29 0.001756278575459 0.002456149532426 0.000934862064900 + 29 -0.000794155921170 -0.000753887807614 0.005753958126271 + 29 0.005096737464872 0.002446604529784 0.003611594790241 + 29 0.001488996601049 -0.003768378287250 0.003808005741083 + 29 -0.002455575613789 -0.003066699218052 -0.002530492144324 + 29 -0.002081657761760 0.001299751537298 0.004852796202411 + 29 -0.001982476152651 0.003145986487125 0.003488396108114 + 29 0.002682420047603 0.000378312777305 -0.003287995259929 + 29 -0.000360334170008 -0.005283911153017 0.001600385719950 + 29 -0.000010366404838 0.000030056655412 0.002375122710543 + 29 -0.000866988049664 0.004246317256540 0.003983252386039 + 29 -0.001020753852902 0.002431218371599 -0.000450131560626 + 29 -0.000075215526845 0.000962413235374 -0.001043840014513 + 29 -0.000268553991372 0.005053897371030 0.000934541677445 + 29 -0.001688175187569 -0.000555584710457 0.005076815294631 + 29 -0.000197647765656 -0.003389071702687 -0.000058179759374 + 29 -0.000347107279576 -0.002755113203245 0.002412965821366 + 29 0.004209093529090 0.005062065185484 0.000892723558535 + 29 -0.001906053600360 0.000752902660770 -0.001683548686613 + 29 -0.003257219627832 0.001825209294940 0.002673684339958 + 29 -0.003815151459814 -0.003065506748364 -0.001381986837594 + 29 0.000395457938164 0.000645277531615 -0.000002000221339 + 29 -0.000031910940641 -0.000554019384555 -0.001096091459025 + 29 0.001828172457503 -0.001465272966513 -0.003244855483083 + 29 -0.002382221369598 0.002072669403442 0.003565672461158 + 29 0.000693175185355 -0.004108718923466 0.002432636394959 + 29 0.002723793180623 0.000834197308394 -0.000892200633149 + 29 -0.001590929483617 0.001218403041059 0.001599392265282 + 29 0.001368290488723 -0.001728179399710 0.001951656381757 + 29 -0.000896303723657 0.002288649494035 -0.004391410959873 + 29 0.003445947832753 -0.000501837906349 0.003067842523191 + 29 0.005835667764382 0.001735506157750 -0.003401937479536 + 29 -0.002668368832452 -0.001639574679936 0.001147352669409 + 29 0.002149665300671 -0.000207835075482 -0.001099783084505 + 29 0.003603744408566 0.002757556871287 0.000958653218657 + 29 -0.002896896752790 -0.004094749948253 -0.003016874701361 + 29 -0.002675995045882 0.004716839288874 0.000477772437602 + 29 -0.002509356251191 -0.000917599266042 0.000275047929800 + 29 0.004535297145513 0.001596617108734 -0.000362517615373 + 29 0.002952182572768 -0.003758543527624 0.004171052007169 + 29 0.000594999016483 -0.001548848179421 -0.003128274095738 + 29 -0.001590063193895 0.002139727274702 0.003899397102713 + 29 0.000931765924104 -0.001002331304148 -0.001482399111112 + 29 0.003220182043732 -0.003442350356857 0.005541591608494 + 29 -0.002732008580294 0.000271782411650 0.006656907340959 + 29 -0.001540206928452 -0.001200479454221 -0.004725631459523 + 29 0.001884020921649 -0.002804722459103 0.003112944297809 + 29 0.001291278368065 -0.003074357366568 -0.003335467076698 + 29 -0.003071135733926 0.000431696052852 0.003129447419003 + 29 -0.003206285585878 0.003515336146691 0.001826843127265 + 29 0.002415373529226 -0.001628363889232 -0.002004809908612 + 29 -0.000682844625384 -0.004632294192208 -0.002997229944593 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459093E+06 + 29 0.1662481892E+03 -0.1678621272E+04 0.1899677886E+02 + 29 0.1662537663E+03 -0.1678825029E+04 0.1899706521E+02 + 29 0.1661553902E+03 -0.1678862287E+04 0.1899772345E+02 + 29 0.1661537966E+03 -0.1678508171E+04 0.1900266884E+02 + 29 0.1662512941E+03 -0.1678529037E+04 0.1900410983E+02 + 29 0.1661578200E+03 -0.1678545842E+04 0.1900095490E+02 + 29 0.1663318912E+03 -0.1678024854E+04 0.1900652980E+02 + 29 0.1662748796E+03 -0.1678708663E+04 0.1899542381E+02 + 29 0.1662289852E+03 -0.1678742786E+04 0.1899882137E+02 + 29 0.1662975116E+03 -0.1678699528E+04 0.1900016826E+02 + 29 0.1661750425E+03 -0.1678757271E+04 0.1900228986E+02 + 29 0.1662264975E+03 -0.1678613589E+04 0.1899782274E+02 + 29 0.1661875523E+03 -0.1678596577E+04 0.1899957311E+02 + 29 0.1662206120E+03 -0.1678444673E+04 0.1900287958E+02 + 29 0.1662055493E+03 -0.1679058863E+04 0.1899403538E+02 + 29 0.1661457519E+03 -0.1678670483E+04 0.1900020878E+02 + 29 0.1662117801E+03 -0.1678699599E+04 0.1899961613E+02 + 29 0.1662008042E+03 -0.1678298799E+04 0.1900191343E+02 + 29 0.1662444749E+03 -0.1678650381E+04 0.1899785272E+02 + 29 0.1661965267E+03 -0.1679120329E+04 0.1899466311E+02 + 29 0.1662363995E+03 -0.1678552622E+04 0.1900134324E+02 + 29 0.1662374914E+03 -0.1679014472E+04 0.1899446696E+02 + 29 0.1663137028E+03 -0.1678149105E+04 0.1900297394E+02 + 29 0.1661919737E+03 -0.1678676348E+04 0.1899744146E+02 + 29 0.1662778239E+03 -0.1678683930E+04 0.1899672526E+02 + 29 0.1662319862E+03 -0.1678337125E+04 0.1900376343E+02 + 29 0.1661802634E+03 -0.1678650372E+04 0.1899694831E+02 + 29 0.1662691813E+03 -0.1678483767E+04 0.1899943278E+02 + 29 0.1662430312E+03 -0.1678197916E+04 0.1900580018E+02 + 29 0.1663111936E+03 -0.1678208258E+04 0.1900090580E+02 + 29 0.1662351375E+03 -0.1678409640E+04 0.1900104790E+02 + 29 0.1663445333E+03 -0.1677844527E+04 0.1900393625E+02 + 29 0.1661989671E+03 -0.1678426881E+04 0.1900234190E+02 + 29 0.1662370443E+03 -0.1678195033E+04 0.1900584314E+02 + 29 0.1661495129E+03 -0.1678762290E+04 0.1899462325E+02 + 29 0.1661275223E+03 -0.1679002141E+04 0.1899481757E+02 + 29 0.1662766567E+03 -0.1678702484E+04 0.1900027167E+02 + 29 0.1661854730E+03 -0.1678955196E+04 0.1899695333E+02 + 29 0.1661570202E+03 -0.1678945330E+04 0.1899151979E+02 + 29 0.1663942443E+03 -0.1678296100E+04 0.1900399467E+02 + 29 0.1662448230E+03 -0.1678174148E+04 0.1900445151E+02 + 29 0.1661773421E+03 -0.1678802444E+04 0.1899594792E+02 + 29 0.1662831260E+03 -0.1678449760E+04 0.1900007020E+02 + 29 0.1661944345E+03 -0.1678499905E+04 0.1900154989E+02 + 29 0.1662442173E+03 -0.1678760529E+04 0.1899918952E+02 + 29 0.1662498558E+03 -0.1678575820E+04 0.1899779927E+02 + 29 0.1663110894E+03 -0.1678191980E+04 0.1900354541E+02 + 29 0.1661451103E+03 -0.1678877485E+04 0.1899389989E+02 + 29 0.1661761623E+03 -0.1678305520E+04 0.1900480622E+02 + 29 0.1662881361E+03 -0.1678252440E+04 0.1899956640E+02 + 29 0.1663131477E+03 -0.1678386555E+04 0.1900113623E+02 + 29 0.1662238631E+03 -0.1678333902E+04 0.1900218851E+02 + 29 0.1662334530E+03 -0.1678527864E+04 0.1899707802E+02 + 29 0.1664200009E+03 -0.1677899960E+04 0.1900240935E+02 + 29 0.1662955583E+03 -0.1678149495E+04 0.1900194945E+02 + 29 0.1662633048E+03 -0.1678163664E+04 0.1900180437E+02 + 29 0.1661916677E+03 -0.1678473925E+04 0.1900017464E+02 + 29 0.1662869925E+03 -0.1678237946E+04 0.1900079740E+02 + 29 0.1663916370E+03 -0.1678164821E+04 0.1900078924E+02 + 29 0.1662811715E+03 -0.1677951576E+04 0.1900386461E+02 + 29 0.1662581785E+03 -0.1678377889E+04 0.1899926283E+02 + 29 0.1662918026E+03 -0.1678567881E+04 0.1899550886E+02 + 29 0.1661977387E+03 -0.1678121346E+04 0.1900388516E+02 + 29 0.1661475279E+03 -0.1678759091E+04 0.1899515017E+02 + 29 0.1662489787E+03 -0.1678214167E+04 0.1899913064E+02 + 29 0.1661642537E+03 -0.1678901321E+04 0.1899515134E+02 + 29 0.1662694102E+03 -0.1677998795E+04 0.1900625246E+02 + 29 0.1662429623E+03 -0.1678312935E+04 0.1899989978E+02 + 29 0.1663872649E+03 -0.1677722151E+04 0.1900412427E+02 + 29 0.1662189987E+03 -0.1678212065E+04 0.1900327033E+02 + 29 0.1662319001E+03 -0.1678746719E+04 0.1899822670E+02 + 29 0.1663265200E+03 -0.1678392239E+04 0.1900082678E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9700000000E+02, Etot,Ep,Ek (eV) = -0.3576753279E+06 -0.3576765182E+06 0.1190344642E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9700000000E+02 0.12790E+03 0.50000E+03 0.52069E+03 0.10000E+03 0.50507E+05 + TOTAL MOMENTUM + 0.94071E+00 -0.86959E+00 0.39538E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4951117548E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717779E+03 0.327006E+00 0.984517E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.327024E+00 0.719974E+03 -0.236114E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.984278E-01 -0.236114E+00 0.718990E+03 + Pressure Internal(Hartree/bohr^3) + -0.4572896482E-02 -0.2083377625E-05 -0.6271490349E-06 + -0.2083377625E-05 -0.4586878246E-02 0.1504259017E-05 + -0.6271490349E-06 0.1504259017E-05 -0.4580609842E-02 + Position (normalized), move_x, move_y, move_z + 29 0.003375875111888 0.996090423468564 0.987526270996984 1 1 1 + 29 0.159050240830045 0.153270576611952 0.984208358338418 1 1 1 + 29 0.159997342983637 0.988018147385587 0.249378706586343 1 1 1 + 29 0.999751982423535 0.168151430875775 0.257633755782280 1 1 1 + 29 0.968540537397413 0.001517603308079 0.474412666657420 1 1 1 + 29 0.167568835947315 0.145849478503941 0.516585755080994 1 1 1 + 29 0.180775697778960 0.993331334622272 0.755834947692466 1 1 1 + 29 0.990641975283252 0.150311528260304 0.738079868323204 1 1 1 + 29 0.986215803596790 0.320876717018285 0.023131994307087 1 1 1 + 29 0.153620245285842 0.476914930724405 0.019489602705437 1 1 1 + 29 0.163539147379361 0.337027231202644 0.296720645852941 1 1 1 + 29 0.010541026542379 0.513885265631926 0.279868960299123 1 1 1 + 29 0.996145436131575 0.331241655003211 0.504261081980802 1 1 1 + 29 0.172206302960047 0.504388405428809 0.537353195355458 1 1 1 + 29 0.186818121209467 0.316035686658480 0.743718885271675 1 1 1 + 29 0.997430642618718 0.493380949362773 0.777595140428906 1 1 1 + 29 0.990433473987657 0.678604592691938 0.010093239391113 1 1 1 + 29 0.168470905124581 0.833483637540704 0.995760207335392 1 1 1 + 29 0.177055119823089 0.670185556910236 0.287215014878395 1 1 1 + 29 0.008738742089497 0.815217017525558 0.268849427401262 1 1 1 + 29 0.000133325084980 0.662348648688027 0.536210467576198 1 1 1 + 29 0.184938920664201 0.824913625136322 0.534267885956331 1 1 1 + 29 0.165868666566798 0.649501232818549 0.790456843341196 1 1 1 + 29 0.006355851031749 0.847946781900958 0.733202189602347 1 1 1 + 29 0.326848307766012 0.009792271425143 0.017247028727650 1 1 1 + 29 0.502313829677675 0.161798837394149 0.975516831904715 1 1 1 + 29 0.500538967176597 0.012067682181313 0.252577804385854 1 1 1 + 29 0.330239946933288 0.163137028036167 0.269531058569310 1 1 1 + 29 0.350623813724841 0.003020706083429 0.495352661161050 1 1 1 + 29 0.512406643436704 0.180462234020941 0.506582632562401 1 1 1 + 29 0.518438096203818 0.009770870156155 0.720646782096260 1 1 1 + 29 0.344962555578337 0.161790404901731 0.735268795381012 1 1 1 + 29 0.326845945091313 0.312011383780992 0.022432138615025 1 1 1 + 29 0.498606610584265 0.507851208882608 0.021348771419404 1 1 1 + 29 0.502396170296084 0.321652115212388 0.234073165217016 1 1 1 + 29 0.329534639348864 0.496970585031055 0.256359600738727 1 1 1 + 29 0.352935804147176 0.324671112893711 0.511863885669724 1 1 1 + 29 0.505579205208819 0.505914885171622 0.509850389291642 1 1 1 + 29 0.498256559253339 0.337959234308445 0.782027174623924 1 1 1 + 29 0.322444037959146 0.498355340963141 0.828924114019800 1 1 1 + 29 0.327764000359070 0.672782174464237 0.037401708114764 1 1 1 + 29 0.512344356690215 0.826628626742993 0.020872907110497 1 1 1 + 29 0.500004020869168 0.666288542965764 0.287279257166017 1 1 1 + 29 0.338877890353906 0.844453206074413 0.250772124651284 1 1 1 + 29 0.330765216415282 0.654827738377073 0.561641932197645 1 1 1 + 29 0.506387068317872 0.823034661084140 0.508959789605525 1 1 1 + 29 0.503853453543496 0.660349714879291 0.786454493678933 1 1 1 + 29 0.349228612611565 0.838177755215827 0.782747853312371 1 1 1 + 29 0.666538829033771 0.998819778891525 0.980276376123528 1 1 1 + 29 0.839376737695592 0.158513469103676 0.977689703640121 1 1 1 + 29 0.820010081465310 0.011841472561642 0.244745300043747 1 1 1 + 29 0.663082037057399 0.166258929415668 0.218992146323355 1 1 1 + 29 0.674367629630820 0.007853801188694 0.489050384775722 1 1 1 + 29 0.826822051186082 0.184055202441058 0.501165155725366 1 1 1 + 29 0.829907549719942 0.001014004141279 0.742181083122796 1 1 1 + 29 0.680243073877651 0.174223867666220 0.736782165137820 1 1 1 + 29 0.679710155683878 0.349680093698188 0.995507304356059 1 1 1 + 29 0.846836076657406 0.496421749975573 0.038094545394907 1 1 1 + 29 0.821709731712462 0.322290523841545 0.262962492160719 1 1 1 + 29 0.670130051119131 0.500723438047696 0.250093019682934 1 1 1 + 29 0.667590937356856 0.350347258969634 0.502349380401347 1 1 1 + 29 0.831055213783229 0.495032265586291 0.475157320969795 1 1 1 + 29 0.834010493111149 0.338214649111477 0.753610885212880 1 1 1 + 29 0.677551912575955 0.508490645280250 0.758519702790331 1 1 1 + 29 0.667644040471777 0.663912912367639 0.010098038348362 1 1 1 + 29 0.822594178589442 0.847548435646971 0.004338975343679 1 1 1 + 29 0.829200289292932 0.664445721190340 0.242614851334717 1 1 1 + 29 0.671816357028338 0.828694727197652 0.265514691812045 1 1 1 + 29 0.666372708937372 0.663340664762515 0.500478796714109 1 1 1 + 29 0.819903426771737 0.824990435281277 0.504910998215212 1 1 1 + 29 0.843157231478544 0.673141588141287 0.757603753195402 1 1 1 + 29 0.659314499980344 0.810841703226837 0.737306538246258 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.003375875111886 -0.003909576531436 -0.012473729003016 1 1 1 + 29 0.159050240830045 0.153270576611953 -0.015791641661581 1 1 1 + 29 0.159997342983637 -0.011981852614414 0.249378706586343 1 1 1 + 29 -0.000248017576465 0.168151430875775 0.257633755782280 1 1 1 + 29 -0.031459462602587 0.001517603308079 0.474412666657419 1 1 1 + 29 0.167568835947315 0.145849478503940 0.516585755080995 1 1 1 + 29 0.180775697778959 -0.006668665377729 0.755834947692467 1 1 1 + 29 -0.009358024716747 0.150311528260305 0.738079868323204 1 1 1 + 29 -0.013784196403209 0.320876717018286 0.023131994307088 1 1 1 + 29 0.153620245285841 0.476914930724406 0.019489602705437 1 1 1 + 29 0.163539147379361 0.337027231202643 0.296720645852941 1 1 1 + 29 0.010541026542380 0.513885265631926 0.279868960299123 1 1 1 + 29 -0.003854563868425 0.331241655003211 0.504261081980802 1 1 1 + 29 0.172206302960048 0.504388405428809 0.537353195355458 1 1 1 + 29 0.186818121209467 0.316035686658480 0.743718885271675 1 1 1 + 29 -0.002569357381282 0.493380949362772 0.777595140428908 1 1 1 + 29 -0.009566526012343 0.678604592691936 0.010093239391114 1 1 1 + 29 0.168470905124581 0.833483637540704 -0.004239792664608 1 1 1 + 29 0.177055119823089 0.670185556910235 0.287215014878396 1 1 1 + 29 0.008738742089497 0.815217017525558 0.268849427401261 1 1 1 + 29 0.000133325084981 0.662348648688027 0.536210467576198 1 1 1 + 29 0.184938920664202 0.824913625136322 0.534267885956330 1 1 1 + 29 0.165868666566797 0.649501232818549 0.790456843341195 1 1 1 + 29 0.006355851031748 0.847946781900958 0.733202189602347 1 1 1 + 29 0.326848307766012 0.009792271425143 0.017247028727650 1 1 1 + 29 0.502313829677674 0.161798837394150 -0.024483168095285 1 1 1 + 29 0.500538967176596 0.012067682181313 0.252577804385855 1 1 1 + 29 0.330239946933288 0.163137028036167 0.269531058569310 1 1 1 + 29 0.350623813724841 0.003020706083430 0.495352661161050 1 1 1 + 29 0.512406643436705 0.180462234020941 0.506582632562402 1 1 1 + 29 0.518438096203817 0.009770870156154 0.720646782096261 1 1 1 + 29 0.344962555578337 0.161790404901731 0.735268795381012 1 1 1 + 29 0.326845945091313 0.312011383780992 0.022432138615026 1 1 1 + 29 0.498606610584265 0.507851208882608 0.021348771419405 1 1 1 + 29 0.502396170296083 0.321652115212388 0.234073165217016 1 1 1 + 29 0.329534639348865 0.496970585031055 0.256359600738727 1 1 1 + 29 0.352935804147176 0.324671112893710 0.511863885669724 1 1 1 + 29 0.505579205208819 0.505914885171621 0.509850389291643 1 1 1 + 29 0.498256559253339 0.337959234308445 0.782027174623924 1 1 1 + 29 0.322444037959146 0.498355340963141 0.828924114019801 1 1 1 + 29 0.327764000359069 0.672782174464238 0.037401708114764 1 1 1 + 29 0.512344356690215 0.826628626742993 0.020872907110498 1 1 1 + 29 0.500004020869168 0.666288542965763 0.287279257166017 1 1 1 + 29 0.338877890353907 0.844453206074414 0.250772124651283 1 1 1 + 29 0.330765216415282 0.654827738377072 0.561641932197645 1 1 1 + 29 0.506387068317873 0.823034661084141 0.508959789605526 1 1 1 + 29 0.503853453543496 0.660349714879291 0.786454493678933 1 1 1 + 29 0.349228612611564 0.838177755215827 0.782747853312371 1 1 1 + 29 0.666538829033770 -0.001180221108477 -0.019723623876474 1 1 1 + 29 0.839376737695591 0.158513469103676 -0.022310296359879 1 1 1 + 29 0.820010081465310 0.011841472561643 0.244745300043746 1 1 1 + 29 0.663082037057399 0.166258929415668 0.218992146323355 1 1 1 + 29 0.674367629630820 0.007853801188694 0.489050384775722 1 1 1 + 29 0.826822051186082 0.184055202441057 0.501165155725366 1 1 1 + 29 0.829907549719943 0.001014004141279 0.742181083122796 1 1 1 + 29 0.680243073877650 0.174223867666220 0.736782165137820 1 1 1 + 29 0.679710155683880 0.349680093698190 -0.004492695643941 1 1 1 + 29 0.846836076657406 0.496421749975572 0.038094545394906 1 1 1 + 29 0.821709731712463 0.322290523841546 0.262962492160718 1 1 1 + 29 0.670130051119131 0.500723438047696 0.250093019682934 1 1 1 + 29 0.667590937356856 0.350347258969634 0.502349380401346 1 1 1 + 29 0.831055213783228 0.495032265586289 0.475157320969794 1 1 1 + 29 0.834010493111149 0.338214649111477 0.753610885212881 1 1 1 + 29 0.677551912575955 0.508490645280252 0.758519702790332 1 1 1 + 29 0.667644040471777 0.663912912367639 0.010098038348364 1 1 1 + 29 0.822594178589442 0.847548435646970 0.004338975343678 1 1 1 + 29 0.829200289292933 0.664445721190340 0.242614851334717 1 1 1 + 29 0.671816357028336 0.828694727197652 0.265514691812045 1 1 1 + 29 0.666372708937372 0.663340664762515 0.500478796714109 1 1 1 + 29 0.819903426771735 0.824990435281278 0.504910998215213 1 1 1 + 29 0.843157231478544 0.673141588141288 0.757603753195402 1 1 1 + 29 0.659314499980345 0.810841703226837 0.737306538246257 1 1 1 + Force (-force, eV/Angstrom) + 29 0.472552450713265 0.279104395031846 -0.844992911608416 + 29 0.061453660761352 -0.961838141076270 -0.741340643034978 + 29 0.154437776974439 -0.502287529046228 -0.649667294302441 + 29 -0.227088012769822 0.421728137553693 0.123202511193677 + 29 -1.292092287198858 0.418601286028900 -0.468620673773185 + 29 0.436684568625732 -0.363521682311107 0.789078390042096 + 29 0.177825211421435 -0.174601873015838 0.382261534586157 + 29 -0.921554041233731 -0.849082413525053 0.178718928596202 + 29 -0.887200325235674 -0.289706150275864 0.548954736233088 + 29 0.142319921696495 -0.181233909636959 -0.522290545792011 + 29 -0.545388449653244 0.541200930608102 0.647873037751358 + 29 -0.035291504115235 0.324129234256440 0.378646380778259 + 29 -0.317489327313821 -0.279521873803041 -0.629457146956611 + 29 0.118317232709207 0.779287797955653 0.279509997690365 + 29 1.144569671530206 -0.608838195879062 -0.241646004913430 + 29 0.009677704932703 0.073803015257710 0.473170184956878 + 29 -0.644021758775534 0.296523122119773 0.263095782410763 + 29 0.277052712531217 0.204444295149974 -0.517108702300203 + 29 -0.068775087556813 0.161648028338645 0.252574865258554 + 29 0.518664980243634 -0.720486509043437 -0.261942574155795 + 29 -0.404874002498450 -0.153845737898239 0.594180423167632 + 29 0.146038011851752 -0.341390214581701 0.577501046731942 + 29 0.505378551707777 -1.041049701969912 0.083568901469256 + 29 0.525040470378078 0.494119090577693 -0.347521695561040 + 29 -0.805209582137149 0.210784343445993 0.409310653660671 + 29 -0.179798160112731 0.188381452922321 -0.689528108499921 + 29 -0.583071602221894 0.584342515106156 0.379280224456636 + 29 0.311336773908362 -0.216436830744441 0.208866307075232 + 29 0.675758951309383 0.729869684134153 -0.515359837689438 + 29 -0.407567678367249 0.330995473480142 0.575306233352170 + 29 0.438132621652457 0.940900014468640 -0.847396510169894 + 29 0.257334963343307 0.382951059439889 -0.879837560616999 + 29 0.240262178684386 -0.310017481678686 0.187203129605927 + 29 -0.365331491875623 0.501200874930266 -0.490702375658889 + 29 -0.128070328290993 -0.708776362151505 -0.297291249656534 + 29 -0.192447088441647 0.307268208140830 -0.457303703964394 + 29 0.637531059324440 -1.268338800474022 0.503619237372637 + 29 0.585839423107003 0.684481643987297 -0.447257358085116 + 29 -0.231325381398682 -0.539201432050754 0.677044152897902 + 29 -0.808999645512565 0.400669794209595 1.568391530612046 + 29 -0.560406576569119 0.036750226934501 0.394800523055077 + 29 0.335918197488661 -0.547944514599319 -0.032547594487660 + 29 0.684760600950996 0.091176993033920 1.339473622795553 + 29 0.012842096187146 0.459804934272775 -0.538290757916354 + 29 -0.771546008950357 -0.251848709322853 0.789123842760648 + 29 0.948371273236031 -0.759913257903774 -0.040863132337921 + 29 0.752144905674802 0.155743719369714 0.865101671105698 + 29 -0.195639800295338 0.070236644711246 0.491843647037924 + 29 0.444050511314083 -0.042251999157809 -0.270867527447722 + 29 0.559223710429463 -0.314163486458959 -1.036849032871354 + 29 -0.526846864477477 0.397301729863299 0.606285553952325 + 29 -0.104741030883450 -0.262790491627771 -0.435811846663306 + 29 0.273831496769330 0.210015962770007 -0.042715539356238 + 29 -0.107591764768379 1.101850398322624 0.179395364530822 + 29 0.337129632030671 0.840611956337416 0.164550121283094 + 29 0.946121046313881 -0.178944002236575 -0.796651460746213 + 29 0.629122788994622 0.897472564642709 -0.175088640122518 + 29 0.076631402583966 -0.181580539923424 0.919731891322921 + 29 -0.575052914807677 -0.331154215711189 0.967756887354334 + 29 0.849497349204744 0.005026535843681 0.001567917890517 + 29 0.697525205478815 0.702472782893471 -0.436299331014614 + 29 -0.532498860001937 -0.655586797176942 -1.353312908071407 + 29 -0.389671366768022 -0.245830959940873 0.030986551447253 + 29 0.090966067152897 0.091466336894747 0.118771747015021 + 29 -0.581111947635284 -0.078037209429303 -0.130658475565827 + 29 -0.574881887957212 0.872715264687325 0.174916009354477 + 29 -0.407116218529783 -0.729760379609557 -0.811387097710824 + 29 0.522990027621169 -0.514816949291288 0.593761911241703 + 29 -0.582255135966161 0.793235607536550 -0.199628594373197 + 29 -1.219880623055150 -0.330762525042341 0.109232851695671 + 29 0.637178854992417 0.344147749159128 -0.425170183529719 + 29 -0.491462463317777 -1.371676114220573 -1.244610157206720 + Velocity (bohr/fs) + 29 0.001105583338406 -0.001190962340189 -0.001202789193474 + 29 0.002419305121149 -0.005743842286307 0.002389763216801 + 29 0.000835650608106 0.003219783437936 0.003471307272446 + 29 -0.003221472272570 -0.001034140892566 -0.001637498860793 + 29 0.001516113162816 0.000295579141821 0.000624403779594 + 29 0.000644540297459 -0.001042324541069 0.001638939768173 + 29 0.000676878369690 0.002168425180080 0.004765796788405 + 29 -0.003324574141071 -0.001759602669596 0.002212147104390 + 29 -0.000633550640243 0.004305222468133 -0.000957797495864 + 29 0.002868009346500 -0.000215698401261 -0.000983019371636 + 29 -0.001022972155115 -0.000922578766154 -0.001197134134340 + 29 0.000868816290778 -0.001239127902474 0.001821685352873 + 29 -0.001171093980863 -0.000009250397398 0.000948088228099 + 29 0.003606858629580 -0.000271875521820 -0.000795358782103 + 29 -0.005273089441111 -0.004251428322057 0.002566881675421 + 29 0.003106088003100 0.002143492328083 0.001546528648944 + 29 0.001096113252677 -0.002270861715581 0.003307640317439 + 29 0.002199129074428 0.002289726573230 0.001481775482397 + 29 -0.000189150212745 0.000285507048094 -0.000101198501568 + 29 0.002976276050535 -0.000929112279321 0.000314720441365 + 29 0.001768338547989 0.002360580902537 0.000716483848098 + 29 -0.000789521399595 -0.000616254633076 0.005266958181457 + 29 0.004669385880428 0.002597561535762 0.003384281709649 + 29 0.001258436196611 -0.003693069172940 0.003688239330830 + 29 -0.002094887510964 -0.002952077127853 -0.002503173672351 + 29 -0.001913297770869 0.001173197453234 0.004769706441170 + 29 -0.001708170914654 0.002804364907081 0.003185207402300 + 29 0.002444312277420 0.000418326334964 -0.003161363259293 + 29 -0.000527944558965 -0.005188573109899 0.001653005590442 + 29 0.000104369804090 -0.000063345846710 0.002080658662207 + 29 -0.000938885155579 0.003744793575658 0.003993499341574 + 29 -0.001035046340753 0.002187704100854 -0.000180312165918 + 29 -0.000138055013479 0.000994394990120 -0.001036646035498 + 29 -0.000151293984169 0.004629340042692 0.001017934737035 + 29 -0.001557399987365 -0.000327246229002 0.004872164974533 + 29 -0.000133257194871 -0.003282515735691 0.000072191399739 + 29 -0.000503894144780 -0.002246384067699 0.002136171033607 + 29 0.003808465629551 0.004585795353575 0.000965773830186 + 29 -0.001733815819819 0.000859960346601 -0.001777963029281 + 29 -0.002849067431514 0.001612267229952 0.002086427593758 + 29 -0.003443883820590 -0.002902693949091 -0.001415539822084 + 29 0.000279738791893 0.000761270326155 0.000007912895058 + 29 -0.000221008292671 -0.000548174253855 -0.001407122894779 + 29 0.001721004629598 -0.001510459901341 -0.002911735518189 + 29 -0.002033663562635 0.002025494778107 0.003143629020240 + 29 0.000390571350161 -0.003664716299786 0.002306195867485 + 29 0.002359947463109 0.000744057400951 -0.001083259875709 + 29 -0.001447674861802 0.001130278409234 0.001371648819823 + 29 0.001166818327148 -0.001619123588485 0.001915933496846 + 29 -0.001001044632482 0.002246449969344 -0.003855343822189 + 29 0.003398767117719 -0.000582901837845 0.002726294913557 + 29 0.005534216250881 0.001710473554963 -0.003088046448198 + 29 -0.002593265329952 -0.001604881973556 0.001095113460544 + 29 0.002059208863500 -0.000502680172768 -0.001087598852162 + 29 0.003306663168831 0.002368199017808 0.000858903407314 + 29 -0.002998144285900 -0.003814333754353 -0.002624561634606 + 29 -0.002699032569334 0.004200854046180 0.000498565269229 + 29 -0.002389052565550 -0.000816475818869 0.000003586971547 + 29 0.004438492468060 0.001597697616025 -0.000612263778352 + 29 0.002548825908782 -0.003548215461434 0.003934452666958 + 29 0.000366450919872 -0.001655899859157 -0.002830317013430 + 29 -0.001352524096189 0.002201277004875 0.004054108442427 + 29 0.000988369302423 -0.000876734311366 -0.001407231965339 + 29 0.003012654452534 -0.003274264979180 0.005195052594855 + 29 -0.002415759413176 0.000278854777324 0.006316257755653 + 29 -0.001293332810803 -0.001375164927852 -0.004506353400102 + 29 0.001890337302110 -0.002442672425845 0.003161913699181 + 29 0.001071639021385 -0.002757251805637 -0.003313471279989 + 29 -0.002736163065480 0.000187032229543 0.003008667290739 + 29 -0.002684782684739 0.003408360350831 0.001693076695990 + 29 0.002101041410609 -0.001631485710050 -0.001773257734659 + 29 -0.000508008665480 -0.003988152924453 -0.002483009076023 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459086E+06 + 29 0.1662490516E+03 -0.1678617227E+04 0.1899675484E+02 + 29 0.1662565111E+03 -0.1678812822E+04 0.1899698247E+02 + 29 0.1661539799E+03 -0.1678863226E+04 0.1899771124E+02 + 29 0.1661527655E+03 -0.1678498446E+04 0.1900259332E+02 + 29 0.1662522924E+03 -0.1678531734E+04 0.1900419337E+02 + 29 0.1661566759E+03 -0.1678546795E+04 0.1900092178E+02 + 29 0.1663356986E+03 -0.1678015327E+04 0.1900651589E+02 + 29 0.1662777309E+03 -0.1678686522E+04 0.1899542247E+02 + 29 0.1662281294E+03 -0.1678745659E+04 0.1899880681E+02 + 29 0.1663001129E+03 -0.1678687646E+04 0.1900024971E+02 + 29 0.1661744281E+03 -0.1678766610E+04 0.1900227331E+02 + 29 0.1662248566E+03 -0.1678616189E+04 0.1899774145E+02 + 29 0.1661874884E+03 -0.1678597482E+04 0.1899959720E+02 + 29 0.1662187588E+03 -0.1678458591E+04 0.1900287903E+02 + 29 0.1662038607E+03 -0.1679063997E+04 0.1899401672E+02 + 29 0.1661448628E+03 -0.1678680564E+04 0.1900022174E+02 + 29 0.1662105385E+03 -0.1678702606E+04 0.1899955761E+02 + 29 0.1662023186E+03 -0.1678296103E+04 0.1900192918E+02 + 29 0.1662444769E+03 -0.1678651716E+04 0.1899784883E+02 + 29 0.1661970206E+03 -0.1679122055E+04 0.1899467928E+02 + 29 0.1662369151E+03 -0.1678549572E+04 0.1900135029E+02 + 29 0.1662375602E+03 -0.1679008864E+04 0.1899444621E+02 + 29 0.1663158250E+03 -0.1678144225E+04 0.1900300180E+02 + 29 0.1661917766E+03 -0.1678673001E+04 0.1899742706E+02 + 29 0.1662803041E+03 -0.1678659638E+04 0.1899673170E+02 + 29 0.1662303586E+03 -0.1678347925E+04 0.1900374643E+02 + 29 0.1661805738E+03 -0.1678656108E+04 0.1899696248E+02 + 29 0.1662677140E+03 -0.1678483471E+04 0.1899943209E+02 + 29 0.1662396441E+03 -0.1678206220E+04 0.1900573208E+02 + 29 0.1663140556E+03 -0.1678200264E+04 0.1900102047E+02 + 29 0.1662356372E+03 -0.1678421931E+04 0.1900106739E+02 + 29 0.1663465033E+03 -0.1677845700E+04 0.1900398584E+02 + 29 0.1661994026E+03 -0.1678427715E+04 0.1900236654E+02 + 29 0.1662357407E+03 -0.1678195875E+04 0.1900576900E+02 + 29 0.1661486518E+03 -0.1678766539E+04 0.1899464204E+02 + 29 0.1661267289E+03 -0.1678999998E+04 0.1899479039E+02 + 29 0.1662768688E+03 -0.1678697440E+04 0.1900028326E+02 + 29 0.1661861394E+03 -0.1678956391E+04 0.1899683678E+02 + 29 0.1661555192E+03 -0.1678956912E+04 0.1899154378E+02 + 29 0.1663987286E+03 -0.1678295802E+04 0.1900403366E+02 + 29 0.1662466851E+03 -0.1678175606E+04 0.1900450099E+02 + 29 0.1661775460E+03 -0.1678803119E+04 0.1899594617E+02 + 29 0.1662834944E+03 -0.1678454774E+04 0.1900015108E+02 + 29 0.1661931854E+03 -0.1678494009E+04 0.1900148890E+02 + 29 0.1662455997E+03 -0.1678757437E+04 0.1899918387E+02 + 29 0.1662506201E+03 -0.1678577771E+04 0.1899776635E+02 + 29 0.1663115785E+03 -0.1678190728E+04 0.1900354705E+02 + 29 0.1661454170E+03 -0.1678868618E+04 0.1899391487E+02 + 29 0.1661754841E+03 -0.1678304458E+04 0.1900478239E+02 + 29 0.1662893326E+03 -0.1678251685E+04 0.1899956719E+02 + 29 0.1663117789E+03 -0.1678391607E+04 0.1900111456E+02 + 29 0.1662219682E+03 -0.1678345086E+04 0.1900209921E+02 + 29 0.1662317233E+03 -0.1678536903E+04 0.1899705862E+02 + 29 0.1664201900E+03 -0.1677900323E+04 0.1900241016E+02 + 29 0.1662988908E+03 -0.1678148802E+04 0.1900201972E+02 + 29 0.1662632511E+03 -0.1678169114E+04 0.1900178472E+02 + 29 0.1661927499E+03 -0.1678475786E+04 0.1900021917E+02 + 29 0.1662886743E+03 -0.1678241932E+04 0.1900088677E+02 + 29 0.1663922131E+03 -0.1678163851E+04 0.1900084947E+02 + 29 0.1662836790E+03 -0.1677949637E+04 0.1900389746E+02 + 29 0.1662580345E+03 -0.1678377042E+04 0.1899921265E+02 + 29 0.1662912580E+03 -0.1678561491E+04 0.1899551838E+02 + 29 0.1661965486E+03 -0.1678125183E+04 0.1900383420E+02 + 29 0.1661472725E+03 -0.1678755789E+04 0.1899516058E+02 + 29 0.1662493014E+03 -0.1678225051E+04 0.1899917615E+02 + 29 0.1661637451E+03 -0.1678908463E+04 0.1899517773E+02 + 29 0.1662687353E+03 -0.1677999747E+04 0.1900616772E+02 + 29 0.1662421985E+03 -0.1678315123E+04 0.1899992944E+02 + 29 0.1663907584E+03 -0.1677713282E+04 0.1900419094E+02 + 29 0.1662182393E+03 -0.1678205898E+04 0.1900314586E+02 + 29 0.1662315619E+03 -0.1678750866E+04 0.1899823870E+02 + 29 0.1663324327E+03 -0.1678395779E+04 0.1900095518E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9800000000E+02, Etot,Ep,Ek (eV) = -0.3576754392E+06 -0.3576765040E+06 0.1064818000E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9800000000E+02 0.11441E+03 0.50000E+03 0.51654E+03 0.10000E+03 0.50621E+05 + TOTAL MOMENTUM + 0.89583E+00 -0.82796E+00 0.37625E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3999722078E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717789E+03 0.337267E+00 0.110731E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.337251E+00 0.719977E+03 -0.244021E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.110726E+00 -0.244015E+00 0.718991E+03 + Pressure Internal(Hartree/bohr^3) + -0.4572955496E-02 -0.2148642250E-05 -0.7054398974E-06 + -0.2148642250E-05 -0.4586897242E-02 0.1554613138E-05 + -0.7054398974E-06 0.1554613138E-05 -0.4580616010E-02 + Position (normalized), move_x, move_y, move_z + 29 0.003425092867541 0.996031897152113 0.987449421813333 1 1 1 + 29 0.159164738905860 0.153004440568114 0.984386415462430 1 1 1 + 29 0.160035960791056 0.988174611170263 0.249632869845273 1 1 1 + 29 0.999600535393508 0.168099357585309 0.257515781862623 1 1 1 + 29 0.968621588698821 0.001528719357520 0.474462071686577 1 1 1 + 29 0.167596402801852 0.145802503893725 0.516694268948632 1 1 1 + 29 0.180806609779255 0.993435564399141 0.756170534878900 1 1 1 + 29 0.990490483494662 0.150233872985680 0.738235624875855 1 1 1 + 29 0.986191907067986 0.321083258331704 0.023057990720037 1 1 1 + 29 0.153755493660157 0.476905950600294 0.019425030920238 1 1 1 + 29 0.163494363002947 0.336979622705602 0.296628551084821 1 1 1 + 29 0.010582545719696 0.513824136601553 0.279994798219976 1 1 1 + 29 0.996092022731776 0.331243168908305 0.504335237562849 1 1 1 + 29 0.172376817625284 0.504370044382529 0.537293590965376 1 1 1 + 29 0.186559628092580 0.315837979958816 0.743904325334713 1 1 1 + 29 0.997578127688391 0.493482258831415 0.777700380819248 1 1 1 + 29 0.990490044654887 0.678494644730494 0.010326172530654 1 1 1 + 29 0.168573437242580 0.833590980832316 0.995871213957744 1 1 1 + 29 0.177046614974986 0.670197990117869 0.287205156280019 1 1 1 + 29 0.008876503649834 0.815177915512286 0.268874599026180 1 1 1 + 29 0.000220158180420 0.662461861651168 0.536255293399997 1 1 1 + 29 0.184900394426739 0.824886736043240 0.534637137620980 1 1 1 + 29 0.166086951060513 0.649631903302645 0.790697119519951 1 1 1 + 29 0.006411963169570 0.847767892066200 0.733468643531043 1 1 1 + 29 0.326754418412470 0.009650561921710 0.017064370778572 1 1 1 + 29 0.502224196161767 0.161853252942517 0.975863932410704 1 1 1 + 29 0.500461896212206 0.012196818250022 0.252800795510393 1 1 1 + 29 0.330353886738574 0.163158412849611 0.269303601416245 1 1 1 + 29 0.350594011759335 0.002769125843534 0.495475850714497 1 1 1 + 29 0.512414449598460 0.180456911773339 0.506724862591065 1 1 1 + 29 0.518390433338539 0.009942189004367 0.720940227589729 1 1 1 + 29 0.344911588078390 0.161891654250814 0.735265169609974 1 1 1 + 29 0.326837707890500 0.312060788317904 0.022356308513488 1 1 1 + 29 0.498601976450773 0.508067620218946 0.021426449563628 1 1 1 + 29 0.502323081992317 0.321641522623829 0.234423455050664 1 1 1 + 29 0.329529653900182 0.496812504012389 0.256369538403773 1 1 1 + 29 0.352907411823050 0.324573263208237 0.512010822755887 1 1 1 + 29 0.505756029971415 0.506127947153217 0.509923895230632 1 1 1 + 29 0.498175811990936 0.338003854185237 0.781893386227150 1 1 1 + 29 0.322314348262447 0.498429130735287 0.829056345387235 1 1 1 + 29 0.327604317090776 0.672644027052274 0.037296703276465 1 1 1 + 29 0.512355298055458 0.826668619512206 0.020873812126867 1 1 1 + 29 0.499988736807371 0.666261865144871 0.287164949820618 1 1 1 + 29 0.338959555821772 0.844378239471776 0.250570286966714 1 1 1 + 29 0.330674000219840 0.654925718149819 0.561857664521407 1 1 1 + 29 0.506398994801450 0.822865881493456 0.509124549453285 1 1 1 + 29 0.503960305222019 0.660383972484613 0.786368236157565 1 1 1 + 29 0.349161208914053 0.838230957535793 0.782840436633910 1 1 1 + 29 0.666591154893574 0.998743158737182 0.980415738185459 1 1 1 + 29 0.839325275782601 0.158622380674340 0.977425853699411 1 1 1 + 29 0.820175219377957 0.011811005785484 0.244933211138403 1 1 1 + 29 0.663345668361514 0.166342020771993 0.218776671127824 1 1 1 + 29 0.674242524666841 0.007776094688087 0.489128866512770 1 1 1 + 29 0.826920624436252 0.184023623055273 0.501085776745681 1 1 1 + 29 0.830062274701589 0.001120629584034 0.742240560747890 1 1 1 + 29 0.680094037344612 0.174043920698178 0.736603498660138 1 1 1 + 29 0.679577543488822 0.349873380880969 0.995544665703437 1 1 1 + 29 0.846722050751282 0.496384232731645 0.038085160161077 1 1 1 + 29 0.821924597975322 0.322368735585511 0.262908720131965 1 1 1 + 29 0.670245195032947 0.500554847244109 0.250373358686265 1 1 1 + 29 0.667603470963571 0.350263687538019 0.502152275220546 1 1 1 + 29 0.830994684180981 0.495141417159949 0.475460388382690 1 1 1 + 29 0.834060168034525 0.338174718318107 0.753510285940493 1 1 1 + 29 0.677694391090505 0.508334464263077 0.758888639212416 1 1 1 + 29 0.667533342279697 0.663926704518522 0.010549482539578 1 1 1 + 29 0.822536757009591 0.847477010667389 0.004016034736694 1 1 1 + 29 0.829292933529101 0.664334783289739 0.242848663463697 1 1 1 + 29 0.671863609816122 0.828567343351617 0.265272361410349 1 1 1 + 29 0.666246798166070 0.663344006362435 0.500695276450832 1 1 1 + 29 0.819784412611154 0.825154658648561 0.505030495980629 1 1 1 + 29 0.843252587392097 0.673061680515109 0.757481853731087 1 1 1 + 29 0.659293801768398 0.810661834075988 0.737142653912619 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.003425092867540 -0.003968102847887 -0.012550578186667 1 1 1 + 29 0.159164738905859 0.153004440568115 -0.015613584537568 1 1 1 + 29 0.160035960791057 -0.011825388829738 0.249632869845272 1 1 1 + 29 -0.000399464606491 0.168099357585310 0.257515781862624 1 1 1 + 29 -0.031378411301179 0.001528719357519 0.474462071686576 1 1 1 + 29 0.167596402801852 0.145802503893725 0.516694268948632 1 1 1 + 29 0.180806609779254 -0.006564435600860 0.756170534878901 1 1 1 + 29 -0.009509516505337 0.150233872985681 0.738235624875855 1 1 1 + 29 -0.013808092932013 0.321083258331705 0.023057990720038 1 1 1 + 29 0.153755493660157 0.476905950600295 0.019425030920238 1 1 1 + 29 0.163494363002947 0.336979622705602 0.296628551084821 1 1 1 + 29 0.010582545719697 0.513824136601553 0.279994798219976 1 1 1 + 29 -0.003907977268225 0.331243168908305 0.504335237562849 1 1 1 + 29 0.172376817625285 0.504370044382529 0.537293590965376 1 1 1 + 29 0.186559628092580 0.315837979958816 0.743904325334712 1 1 1 + 29 -0.002421872311609 0.493482258831414 0.777700380819250 1 1 1 + 29 -0.009509955345112 0.678494644730492 0.010326172530655 1 1 1 + 29 0.168573437242580 0.833590980832315 -0.004128786042256 1 1 1 + 29 0.177046614974986 0.670197990117869 0.287205156280020 1 1 1 + 29 0.008876503649834 0.815177915512286 0.268874599026180 1 1 1 + 29 0.000220158180420 0.662461861651168 0.536255293399997 1 1 1 + 29 0.184900394426740 0.824886736043240 0.534637137620980 1 1 1 + 29 0.166086951060512 0.649631903302646 0.790697119519950 1 1 1 + 29 0.006411963169569 0.847767892066200 0.733468643531043 1 1 1 + 29 0.326754418412470 0.009650561921711 0.017064370778572 1 1 1 + 29 0.502224196161766 0.161853252942518 -0.024136067589296 1 1 1 + 29 0.500461896212206 0.012196818250021 0.252800795510394 1 1 1 + 29 0.330353886738575 0.163158412849610 0.269303601416246 1 1 1 + 29 0.350594011759334 0.002769125843534 0.495475850714497 1 1 1 + 29 0.512414449598461 0.180456911773339 0.506724862591065 1 1 1 + 29 0.518390433338539 0.009942189004367 0.720940227589731 1 1 1 + 29 0.344911588078390 0.161891654250814 0.735265169609974 1 1 1 + 29 0.326837707890500 0.312060788317904 0.022356308513488 1 1 1 + 29 0.498601976450773 0.508067620218946 0.021426449563629 1 1 1 + 29 0.502323081992316 0.321641522623829 0.234423455050664 1 1 1 + 29 0.329529653900182 0.496812504012388 0.256369538403772 1 1 1 + 29 0.352907411823050 0.324573263208237 0.512010822755887 1 1 1 + 29 0.505756029971414 0.506127947153216 0.509923895230633 1 1 1 + 29 0.498175811990936 0.338003854185237 0.781893386227150 1 1 1 + 29 0.322314348262446 0.498429130735287 0.829056345387236 1 1 1 + 29 0.327604317090775 0.672644027052274 0.037296703276465 1 1 1 + 29 0.512355298055458 0.826668619512206 0.020873812126868 1 1 1 + 29 0.499988736807371 0.666261865144871 0.287164949820619 1 1 1 + 29 0.338959555821773 0.844378239471778 0.250570286966714 1 1 1 + 29 0.330674000219840 0.654925718149818 0.561857664521407 1 1 1 + 29 0.506398994801451 0.822865881493457 0.509124549453286 1 1 1 + 29 0.503960305222019 0.660383972484612 0.786368236157565 1 1 1 + 29 0.349161208914052 0.838230957535793 0.782840436633910 1 1 1 + 29 0.666591154893574 -0.001256841262820 -0.019584261814543 1 1 1 + 29 0.839325275782601 0.158622380674340 -0.022574146300589 1 1 1 + 29 0.820175219377956 0.011811005785484 0.244933211138402 1 1 1 + 29 0.663345668361515 0.166342020771993 0.218776671127824 1 1 1 + 29 0.674242524666841 0.007776094688087 0.489128866512771 1 1 1 + 29 0.826920624436252 0.184023623055273 0.501085776745681 1 1 1 + 29 0.830062274701591 0.001120629584034 0.742240560747891 1 1 1 + 29 0.680094037344611 0.174043920698179 0.736603498660138 1 1 1 + 29 0.679577543488824 0.349873380880971 -0.004455334296563 1 1 1 + 29 0.846722050751283 0.496384232731645 0.038085160161077 1 1 1 + 29 0.821924597975323 0.322368735585513 0.262908720131964 1 1 1 + 29 0.670245195032947 0.500554847244109 0.250373358686265 1 1 1 + 29 0.667603470963572 0.350263687538018 0.502152275220545 1 1 1 + 29 0.830994684180979 0.495141417159948 0.475460388382689 1 1 1 + 29 0.834060168034525 0.338174718318107 0.753510285940493 1 1 1 + 29 0.677694391090504 0.508334464263078 0.758888639212417 1 1 1 + 29 0.667533342279697 0.663926704518523 0.010549482539579 1 1 1 + 29 0.822536757009591 0.847477010667388 0.004016034736693 1 1 1 + 29 0.829292933529102 0.664334783289739 0.242848663463697 1 1 1 + 29 0.671863609816120 0.828567343351618 0.265272361410348 1 1 1 + 29 0.666246798166070 0.663344006362435 0.500695276450833 1 1 1 + 29 0.819784412611153 0.825154658648561 0.505030495980630 1 1 1 + 29 0.843252587392097 0.673061680515110 0.757481853731087 1 1 1 + 29 0.659293801768399 0.810661834075988 0.737142653912618 1 1 1 + Force (-force, eV/Angstrom) + 29 0.482170635092520 0.278173280129573 -0.858227928902131 + 29 0.072511025113938 -0.990222955049799 -0.745173679580816 + 29 0.152214553382418 -0.489443654291364 -0.642251961143429 + 29 -0.238737349009614 0.413459081459574 0.125269169310172 + 29 -1.298093726145718 0.427205206945050 -0.475795918563905 + 29 0.437545316903707 -0.364693283018954 0.794900438462472 + 29 0.185796553979816 -0.163269916287883 0.410701790891085 + 29 -0.948949264204047 -0.862152951742661 0.187065715327036 + 29 -0.894109363439337 -0.271643361858078 0.543580646588380 + 29 0.157310188283583 -0.180585997924490 -0.536232539991873 + 29 -0.542952864591241 0.546520323182509 0.643693352752869 + 29 -0.031598357290947 0.323595064598195 0.380757685775996 + 29 -0.327004738905338 -0.278720449584293 -0.627067683906463 + 29 0.126132712167696 0.780172300154032 0.269295550593103 + 29 1.136752685889918 -0.621975663458455 -0.238435060047837 + 29 0.013143156584961 0.075934580628284 0.477528857382367 + 29 -0.642654302514762 0.291645390485713 0.270544680878160 + 29 0.287812768311914 0.212731961068454 -0.523614668227883 + 29 -0.074613483424134 0.163938028867787 0.246741909539446 + 29 0.523665058791208 -0.729565847577342 -0.263717144193274 + 29 -0.411167289615105 -0.142475962830586 0.597183509829233 + 29 0.145775101089714 -0.342589987831945 0.590931110257067 + 29 0.532592601648773 -1.037292824505739 0.097878245134793 + 29 0.531148227496819 0.480847605033362 -0.344965647439555 + 29 -0.827522761124517 0.201440144422888 0.389970105628057 + 29 -0.183529667194585 0.186593278313880 -0.677565757093381 + 29 -0.590593717351958 0.588414276189809 0.389389983550777 + 29 0.322347577097238 -0.206315318243844 0.192223261760241 + 29 0.675840033173028 0.711398100130464 -0.512838668054329 + 29 -0.401142583483913 0.334884371633136 0.582858859015837 + 29 0.442828438328658 0.961161964901057 -0.840325142736152 + 29 0.251277685023894 0.392650530858839 -0.885655803284216 + 29 0.238760850627966 -0.306660461373494 0.185179370409570 + 29 -0.364349490813852 0.522378914941023 -0.491166949926635 + 29 -0.135409475680032 -0.714971602773089 -0.284341898910559 + 29 -0.193214549479391 0.300576747690964 -0.460108374333462 + 29 0.643728496041401 -1.278607590554089 0.509716460967948 + 29 0.602033237787426 0.702313592047755 -0.450078560523636 + 29 -0.236806199142125 -0.540756801912437 0.663407658673483 + 29 -0.828642347481219 0.419614476798659 1.584056917723067 + 29 -0.573387836847776 0.024947764728930 0.379424279023047 + 29 0.339959832529223 -0.546246034311244 -0.027222421332303 + 29 0.682865390171488 0.088963127648789 1.336229568721366 + 29 0.018202343347245 0.454816173604975 -0.548146034559768 + 29 -0.785031772462660 -0.246669147385343 0.797793406271745 + 29 0.955713011811821 -0.774341972100777 -0.033775767484293 + 29 0.758155991676556 0.161142082836243 0.859091680639123 + 29 -0.207006763494664 0.077834081819729 0.495349963969612 + 29 0.444515471373979 -0.051000147003061 -0.269785482300926 + 29 0.558281545764795 -0.308574533414547 -1.053788489246056 + 29 -0.509124561586540 0.405176670405881 0.622592556349160 + 29 -0.090996917823263 -0.257954279058367 -0.445127308151017 + 29 0.268881570028501 0.207637685676646 -0.035038337776962 + 29 -0.093431149293291 1.101624392960809 0.176773095232147 + 29 0.356168955773167 0.856182064304287 0.172029955463209 + 29 0.928534758065884 -0.194868213134776 -0.804126996824095 + 29 0.626324659829120 0.915818669861148 -0.177791164961473 + 29 0.069089035777185 -0.194172205790515 0.922779817380147 + 29 -0.565226950711136 -0.332563928042380 0.960888311166454 + 29 0.861448354091300 -0.012774150890794 0.010701870714424 + 29 0.693377702283304 0.704218057520394 -0.448312672172932 + 29 -0.540780545600447 -0.648498578938427 -1.354570018325141 + 29 -0.380397193102940 -0.245291790038261 0.026911484151395 + 29 0.099881608806109 0.071787886353878 0.134453736009608 + 29 -0.588105876822289 -0.074442332083128 -0.114530081264030 + 29 -0.581933623271320 0.872849947502259 0.165872447078961 + 29 -0.403188793003672 -0.737018607498763 -0.808859175554064 + 29 0.519269896327750 -0.525250428990337 0.575133195979674 + 29 -0.598897349781298 0.797551738146513 -0.183665489638343 + 29 -1.228568709924791 -0.320625224303446 0.115131404726125 + 29 0.643635196146321 0.344030384681990 -0.432226343037156 + 29 -0.496296963468578 -1.386887023233152 -1.267650479464592 + Velocity (bohr/fs) + 29 0.000918507695453 -0.001211438594737 -0.000906228894890 + 29 0.002283661356105 -0.005193043399990 0.002482410496371 + 29 0.000752345365075 0.003203059581365 0.003484456726951 + 29 -0.003000611904808 -0.001101100755954 -0.001593168452368 + 29 0.001805482701953 0.000162887036708 0.000726452022626 + 29 0.000491008880476 -0.000890015924102 0.001338000444212 + 29 0.000593268620691 0.002110958841074 0.004424523575716 + 29 -0.002902080375891 -0.001435017851583 0.002054057884242 + 29 -0.000353560885107 0.004175802961346 -0.001064474111614 + 29 0.002687493570725 -0.000154622867994 -0.000787333633550 + 29 -0.000821181603451 -0.001030283010434 -0.001320111106122 + 29 0.000836203781915 -0.001269939373818 0.001627355425241 + 29 -0.001024284608164 0.000069349312300 0.001078192133202 + 29 0.003398370381406 -0.000477061029545 -0.000833762584423 + 29 -0.005337699994962 -0.003873708703528 0.002510072874118 + 29 0.002952822156436 0.002018966312622 0.001338712044097 + 29 0.001223286423108 -0.002243487170300 0.003073122756832 + 29 0.002013797914558 0.002120694372876 0.001555882470829 + 29 -0.000159937295372 0.000226131367051 -0.000166212405471 + 29 0.002686552896685 -0.000681217776454 0.000373105967833 + 29 0.001797145183033 0.002288013612470 0.000515078357180 + 29 -0.000792228823915 -0.000490724404864 0.004848906439369 + 29 0.004298470179645 0.002763023747263 0.003195367551118 + 29 0.001049770474761 -0.003651131471859 0.003606988456393 + 29 -0.001765093631522 -0.002867157786132 -0.002494130229930 + 29 -0.001769991437401 0.001064018602956 0.004730647892026 + 29 -0.001461329726816 0.002504688181711 0.002923701520747 + 29 0.002237500564842 0.000457299283830 -0.003064773370081 + 29 -0.000691657935971 -0.005139661168873 0.001717086122669 + 29 0.000212544937269 -0.000153507092532 0.001817990689023 + 29 -0.001016855553535 0.003297578714325 0.004036830551205 + 29 -0.001056242689896 0.001973422318417 0.000075565071107 + 29 -0.000198447108500 0.001032684332335 -0.001038693154970 + 29 -0.000041830364150 0.004262373922083 0.001106212795433 + 29 -0.001445267410917 -0.000112113509199 0.004718193247436 + 29 -0.000072827024125 -0.003209017680100 0.000197139266423 + 29 -0.000658922144876 -0.001781282531797 0.001891096791216 + 29 0.003458159480099 0.004170083684721 0.001044737545451 + 29 -0.001584508866308 0.000969603199708 -0.001879721049362 + 29 -0.002482147927947 0.001419532257995 0.001544285330754 + 29 -0.003118763323400 -0.002771087573240 -0.001455537742688 + 29 0.000171601649879 0.000877673892908 0.000015898261828 + 29 -0.000401795076036 -0.000546908402290 -0.001713730539187 + 29 0.001633507949815 -0.001565526941909 -0.002618955792382 + 29 -0.001717489206629 0.001997424255351 0.002769579101812 + 29 0.000105132974652 -0.003272862568111 0.002205221060541 + 29 0.002034487334140 0.000663744828503 -0.001272305578162 + 29 -0.001321360606687 0.001054939290568 0.001167172388100 + 29 0.000986045967393 -0.001527840351234 0.001899055273739 + 29 -0.001109127489071 0.002225094540019 -0.003376387526232 + 29 0.003379589188460 -0.000667084197002 0.002422533279150 + 29 0.005294232912420 0.001700735038380 -0.002815517487128 + 29 -0.002543950150855 -0.001585812580654 0.001053088319627 + 29 0.001987860761735 -0.000786875060086 -0.001084914248617 + 29 0.003049841010594 0.002016231560853 0.000770284879942 + 29 -0.003115736577449 -0.003577710871914 -0.002273649971605 + 29 -0.002744388580635 0.003744032296076 0.000523879481162 + 29 -0.002294025797431 -0.000724423091964 -0.000254534178549 + 29 0.004383683064379 0.001613423858779 -0.000852688545014 + 29 0.002186150237900 -0.003375698402948 0.003742641421720 + 29 0.000154022261620 -0.001772828701957 -0.002569726086272 + 29 -0.001136919843549 0.002277491339011 0.004237331794497 + 29 0.001048424146879 -0.000765618625940 -0.001347347008656 + 29 0.002840379449801 -0.003138923772694 0.004908602028644 + 29 -0.002135353651747 0.000286728700857 0.006045412981817 + 29 -0.001068893508655 -0.001553099223041 -0.004336338137266 + 29 0.001912446486872 -0.002119308409296 0.003235976643582 + 29 0.000873948424640 -0.002478427599378 -0.003317023469875 + 29 -0.002438606139423 -0.000044711205270 0.002916963592297 + 29 -0.002212289258217 0.003334878000672 0.001579864981010 + 29 0.001820218041089 -0.001649003825684 -0.001567548849945 + 29 -0.000345179886853 -0.003409271731782 -0.002011330911800 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459078E+06 + 29 0.1662496515E+03 -0.1678614889E+04 0.1899674233E+02 + 29 0.1662592848E+03 -0.1678815678E+04 0.1899702363E+02 + 29 0.1661525445E+03 -0.1678864929E+04 0.1899770847E+02 + 29 0.1661520915E+03 -0.1678501297E+04 0.1900259161E+02 + 29 0.1662531244E+03 -0.1678534271E+04 0.1900427356E+02 + 29 0.1661556702E+03 -0.1678551314E+04 0.1900092124E+02 + 29 0.1663391600E+03 -0.1678006903E+04 0.1900652122E+02 + 29 0.1662803410E+03 -0.1678673138E+04 0.1899547941E+02 + 29 0.1662272045E+03 -0.1678743430E+04 0.1899877452E+02 + 29 0.1663026536E+03 -0.1678679982E+04 0.1900037407E+02 + 29 0.1661736591E+03 -0.1678765094E+04 0.1900217933E+02 + 29 0.1662232479E+03 -0.1678616539E+04 0.1899765402E+02 + 29 0.1661872556E+03 -0.1678591791E+04 0.1899956886E+02 + 29 0.1662169487E+03 -0.1678468919E+04 0.1900284876E+02 + 29 0.1662022805E+03 -0.1679074588E+04 0.1899404462E+02 + 29 0.1661438940E+03 -0.1678679097E+04 0.1900017608E+02 + 29 0.1662094083E+03 -0.1678708767E+04 0.1899953157E+02 + 29 0.1662036157E+03 -0.1678290878E+04 0.1900192083E+02 + 29 0.1662444490E+03 -0.1678655278E+04 0.1899784787E+02 + 29 0.1661974191E+03 -0.1679123509E+04 0.1899472513E+02 + 29 0.1662372665E+03 -0.1678542742E+04 0.1900132148E+02 + 29 0.1662375889E+03 -0.1679004763E+04 0.1899444228E+02 + 29 0.1663172791E+03 -0.1678122642E+04 0.1900294783E+02 + 29 0.1661917630E+03 -0.1678682387E+04 0.1899750490E+02 + 29 0.1662826455E+03 -0.1678641790E+04 0.1899678204E+02 + 29 0.1662284005E+03 -0.1678340139E+04 0.1900362213E+02 + 29 0.1661809560E+03 -0.1678668698E+04 0.1899702777E+02 + 29 0.1662664396E+03 -0.1678495054E+04 0.1899950566E+02 + 29 0.1662362632E+03 -0.1678213259E+04 0.1900566141E+02 + 29 0.1663164182E+03 -0.1678189538E+04 0.1900109420E+02 + 29 0.1662359826E+03 -0.1678425855E+04 0.1900106531E+02 + 29 0.1663479104E+03 -0.1677845471E+04 0.1900401125E+02 + 29 0.1661997092E+03 -0.1678422591E+04 0.1900235165E+02 + 29 0.1662343867E+03 -0.1678186996E+04 0.1900564260E+02 + 29 0.1661478969E+03 -0.1678765564E+04 0.1899462547E+02 + 29 0.1661260073E+03 -0.1678994374E+04 0.1899474861E+02 + 29 0.1662770629E+03 -0.1678701449E+04 0.1900035520E+02 + 29 0.1661865838E+03 -0.1678946726E+04 0.1899669687E+02 + 29 0.1661540493E+03 -0.1678963075E+04 0.1899155068E+02 + 29 0.1664024150E+03 -0.1678288030E+04 0.1900406885E+02 + 29 0.1662483990E+03 -0.1678175545E+04 0.1900454169E+02 + 29 0.1661777019E+03 -0.1678800058E+04 0.1899591143E+02 + 29 0.1662834814E+03 -0.1678455532E+04 0.1900020971E+02 + 29 0.1661925048E+03 -0.1678513429E+04 0.1900160473E+02 + 29 0.1662468489E+03 -0.1678750410E+04 0.1899917906E+02 + 29 0.1662509596E+03 -0.1678572546E+04 0.1899771185E+02 + 29 0.1663119184E+03 -0.1678192078E+04 0.1900355350E+02 + 29 0.1661457559E+03 -0.1678856097E+04 0.1899392087E+02 + 29 0.1661750070E+03 -0.1678305237E+04 0.1900476801E+02 + 29 0.1662902553E+03 -0.1678253238E+04 0.1899957126E+02 + 29 0.1663104249E+03 -0.1678398558E+04 0.1900108846E+02 + 29 0.1662200449E+03 -0.1678348179E+04 0.1900198501E+02 + 29 0.1662299492E+03 -0.1678540727E+04 0.1899699876E+02 + 29 0.1664198743E+03 -0.1677898629E+04 0.1900238425E+02 + 29 0.1663018310E+03 -0.1678150352E+04 0.1900209316E+02 + 29 0.1662629737E+03 -0.1678168222E+04 0.1900173114E+02 + 29 0.1661938746E+03 -0.1678477785E+04 0.1900027678E+02 + 29 0.1662899928E+03 -0.1678242210E+04 0.1900094072E+02 + 29 0.1663924075E+03 -0.1678162471E+04 0.1900088904E+02 + 29 0.1662858208E+03 -0.1677943903E+04 0.1900390202E+02 + 29 0.1662575820E+03 -0.1678370192E+04 0.1899913486E+02 + 29 0.1662906122E+03 -0.1678563997E+04 0.1899557360E+02 + 29 0.1661955252E+03 -0.1678130115E+04 0.1900379046E+02 + 29 0.1661471128E+03 -0.1678746217E+04 0.1899514695E+02 + 29 0.1662492902E+03 -0.1678224499E+04 0.1899914687E+02 + 29 0.1661632050E+03 -0.1678909953E+04 0.1899515942E+02 + 29 0.1662680524E+03 -0.1678005301E+04 0.1900609923E+02 + 29 0.1662413519E+03 -0.1678318434E+04 0.1899997474E+02 + 29 0.1663934887E+03 -0.1677702513E+04 0.1900422910E+02 + 29 0.1662178759E+03 -0.1678222802E+04 0.1900316551E+02 + 29 0.1662312464E+03 -0.1678757909E+04 0.1899825579E+02 + 29 0.1663375394E+03 -0.1678398339E+04 0.1900109415E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9900000000E+02, Etot,Ep,Ek (eV) = -0.3576755215E+06 -0.3576764995E+06 0.9780445612E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9900000000E+02 0.10509E+03 0.50000E+03 0.51239E+03 0.10000E+03 0.50726E+05 + TOTAL MOMENTUM + 0.86124E+00 -0.79593E+00 0.36147E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3025321193E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717754E+03 0.343453E+00 0.973219E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.343448E+00 0.719923E+03 -0.244143E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.973185E-01 -0.244145E+00 0.718928E+03 + Pressure Internal(Hartree/bohr^3) + -0.4572732280E-02 -0.2188085883E-05 -0.6200167087E-06 + -0.2188085883E-05 -0.4586550883E-02 0.1555417196E-05 + -0.6200167087E-06 0.1555417196E-05 -0.4580215443E-02 + Position (normalized), move_x, move_y, move_z + 29 0.003465569333152 0.995972123924748 0.987393528241398 1 1 1 + 29 0.159273245196781 0.152763464928449 0.984571977300075 1 1 1 + 29 0.160070811101515 0.988330932935708 0.249889103452149 1 1 1 + 29 0.999458966317682 0.168043906055539 0.257400391373274 1 1 1 + 29 0.968716846606099 0.001533509572103 0.474519076024665 1 1 1 + 29 0.167616784004131 0.145762566564476 0.516781742945585 1 1 1 + 29 0.180833631715928 0.993537474222743 0.756483043835622 1 1 1 + 29 0.990358580989825 0.150171395728661 0.738380742975540 1 1 1 + 29 0.986181277627747 0.321284493019100 0.022976072080790 1 1 1 + 29 0.153882684723390 0.476899831473954 0.019374275510871 1 1 1 + 29 0.163458957257054 0.336926621885204 0.296527278385964 1 1 1 + 29 0.010622683612219 0.513761253363166 0.280107332353559 1 1 1 + 29 0.996045412570818 0.331248427110394 0.504419013597879 1 1 1 + 29 0.172538161023334 0.504341819409169 0.537231067332852 1 1 1 + 29 0.186296883503175 0.315657410801580 0.744086556167969 1 1 1 + 29 0.997718991954454 0.493578105698060 0.777791232527349 1 1 1 + 29 0.990552930497000 0.678385511419509 0.010543384807238 1 1 1 + 29 0.168667556754854 0.833690727836470 0.995988110161831 1 1 1 + 29 0.177039501607553 0.670207639117028 0.287190668388409 1 1 1 + 29 0.009001089668233 0.815150495167311 0.268904079282895 1 1 1 + 29 0.000308820117290 0.662572078061812 0.536285915314469 1 1 1 + 29 0.184861557842119 0.824865704859151 0.534978144927291 1 1 1 + 29 0.166288421281209 0.649771047937760 0.790924894951817 1 1 1 + 29 0.006458363341341 0.847590241182005 0.733730534692387 1 1 1 + 29 0.326675942635572 0.009512287396548 0.016881693080798 1 1 1 + 29 0.502140986266119 0.161902741063629 0.976209768579362 1 1 1 + 29 0.500396265234625 0.012312270285561 0.253006062851858 1 1 1 + 29 0.330458443601019 0.163181684279496 0.269082136156126 1 1 1 + 29 0.350556271862911 0.002518807287823 0.495604176804378 1 1 1 + 29 0.512427398899860 0.180447243728327 0.506848928522562 1 1 1 + 29 0.518338798105975 0.010092885699740 0.721238089672328 1 1 1 + 29 0.344859411243232 0.161983113769552 0.735279864014799 1 1 1 + 29 0.326826566310986 0.312112227592600 0.022279992736234 1 1 1 + 29 0.498602525760636 0.508267438721040 0.021510807451977 1 1 1 + 29 0.502255036873270 0.321641167090831 0.234764277558039 1 1 1 + 29 0.329527527635758 0.496657217659977 0.256388477338896 1 1 1 + 29 0.352871459004560 0.324497166882881 0.512140890078391 1 1 1 + 29 0.505916901804188 0.506322102672965 0.510003420541725 1 1 1 + 29 0.498101828607583 0.338053918113886 0.781751836513175 1 1 1 + 29 0.322201650958404 0.498493961293783 0.829150318118313 1 1 1 + 29 0.327459446517024 0.672511571895346 0.037188503601077 1 1 1 + 29 0.512361113954666 0.826714333456979 0.020875235858892 1 1 1 + 29 0.499964784729252 0.666235136202283 0.287028233042436 1 1 1 + 29 0.339037405863915 0.844300329053766 0.250388504783722 1 1 1 + 29 0.330597499957727 0.655022791084856 0.562047615092839 1 1 1 + 29 0.506397334775451 0.822715059124566 0.509282806364208 1 1 1 + 29 0.504052125539399 0.660414530967175 0.786268128678496 1 1 1 + 29 0.349099578950538 0.838280772271228 0.782918818594888 1 1 1 + 29 0.666635118510292 0.998670582046253 0.980554546276198 1 1 1 + 29 0.839268429047872 0.158730754296814 0.977195136553720 1 1 1 + 29 0.820340105505339 0.011776330377354 0.245100148299839 1 1 1 + 29 0.663599030111045 0.166425009793219 0.218579734457271 1 1 1 + 29 0.674119207512154 0.007698943232472 0.489204639231975 1 1 1 + 29 0.827016169998464 0.183978362425350 0.501006239465084 1 1 1 + 29 0.830205373152210 0.001210893422266 0.742293913047031 1 1 1 + 29 0.679938815603755 0.173874496624308 0.736449125037058 1 1 1 + 29 0.679442160328145 0.350045706379330 0.995584041266917 1 1 1 + 29 0.846612060181029 0.496351008526784 0.038057261692697 1 1 1 + 29 0.822137807645493 0.322448078097539 0.262837591897927 1 1 1 + 29 0.670343533318709 0.500393793951110 0.250641234971908 1 1 1 + 29 0.667605977956822 0.350174138493188 0.501972971611343 1 1 1 + 29 0.830944191153248 0.495254667437794 0.475777997602271 1 1 1 + 29 0.834112873948973 0.338139884831570 0.753413528280578 1 1 1 + 29 0.677829281643308 0.508184122727644 0.759238705862326 1 1 1 + 29 0.667435518666391 0.663940912032383 0.010983559415264 1 1 1 + 29 0.822489798875099 0.847396772219385 0.003703796442699 1 1 1 + 29 0.829387043741695 0.664238766236852 0.243088851291132 1 1 1 + 29 0.671901699942459 0.828452703494872 0.265028820264342 1 1 1 + 29 0.666134573884473 0.663336298618651 0.500906068220643 1 1 1 + 29 0.819687392041480 0.825316093179149 0.505142413955999 1 1 1 + 29 0.843334979624297 0.672980559426190 0.757374141499030 1 1 1 + 29 0.659280792433526 0.810508780623604 0.737011922162912 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.003465569333150 -0.004027876075252 -0.012606471758602 1 1 1 + 29 0.159273245196781 0.152763464928449 -0.015428022699924 1 1 1 + 29 0.160070811101516 -0.011669067064293 0.249889103452149 1 1 1 + 29 -0.000541033682317 0.168043906055540 0.257400391373275 1 1 1 + 29 -0.031283153393901 0.001533509572102 0.474519076024664 1 1 1 + 29 0.167616784004131 0.145762566564476 0.516781742945586 1 1 1 + 29 0.180833631715927 -0.006462525777258 0.756483043835623 1 1 1 + 29 -0.009641419010175 0.150171395728661 0.738380742975540 1 1 1 + 29 -0.013818722372252 0.321284493019101 0.022976072080791 1 1 1 + 29 0.153882684723390 0.476899831473955 0.019374275510871 1 1 1 + 29 0.163458957257054 0.336926621885204 0.296527278385964 1 1 1 + 29 0.010622683612220 0.513761253363166 0.280107332353559 1 1 1 + 29 -0.003954587429183 0.331248427110394 0.504419013597879 1 1 1 + 29 0.172538161023334 0.504341819409168 0.537231067332853 1 1 1 + 29 0.186296883503175 0.315657410801580 0.744086556167969 1 1 1 + 29 -0.002281008045545 0.493578105698059 0.777791232527351 1 1 1 + 29 -0.009447069503000 0.678385511419507 0.010543384807239 1 1 1 + 29 0.168667556754855 0.833690727836469 -0.004011889838170 1 1 1 + 29 0.177039501607553 0.670207639117027 0.287190668388409 1 1 1 + 29 0.009001089668233 0.815150495167310 0.268904079282894 1 1 1 + 29 0.000308820117291 0.662572078061812 0.536285915314469 1 1 1 + 29 0.184861557842120 0.824865704859151 0.534978144927291 1 1 1 + 29 0.166288421281209 0.649771047937760 0.790924894951817 1 1 1 + 29 0.006458363341341 0.847590241182004 0.733730534692387 1 1 1 + 29 0.326675942635572 0.009512287396549 0.016881693080798 1 1 1 + 29 0.502140986266119 0.161902741063629 -0.023790231420639 1 1 1 + 29 0.500396265234625 0.012312270285561 0.253006062851859 1 1 1 + 29 0.330458443601019 0.163181684279496 0.269082136156127 1 1 1 + 29 0.350556271862911 0.002518807287823 0.495604176804378 1 1 1 + 29 0.512427398899861 0.180447243728327 0.506848928522562 1 1 1 + 29 0.518338798105974 0.010092885699739 0.721238089672329 1 1 1 + 29 0.344859411243232 0.161983113769551 0.735279864014799 1 1 1 + 29 0.326826566310986 0.312112227592599 0.022279992736235 1 1 1 + 29 0.498602525760636 0.508267438721040 0.021510807451977 1 1 1 + 29 0.502255036873269 0.321641167090831 0.234764277558040 1 1 1 + 29 0.329527527635759 0.496657217659977 0.256388477338896 1 1 1 + 29 0.352871459004560 0.324497166882880 0.512140890078391 1 1 1 + 29 0.505916901804187 0.506322102672964 0.510003420541726 1 1 1 + 29 0.498101828607582 0.338053918113887 0.781751836513175 1 1 1 + 29 0.322201650958404 0.498493961293782 0.829150318118314 1 1 1 + 29 0.327459446517023 0.672511571895346 0.037188503601078 1 1 1 + 29 0.512361113954666 0.826714333456979 0.020875235858892 1 1 1 + 29 0.499964784729252 0.666235136202283 0.287028233042437 1 1 1 + 29 0.339037405863916 0.844300329053767 0.250388504783722 1 1 1 + 29 0.330597499957728 0.655022791084855 0.562047615092839 1 1 1 + 29 0.506397334775451 0.822715059124567 0.509282806364209 1 1 1 + 29 0.504052125539398 0.660414530967175 0.786268128678496 1 1 1 + 29 0.349099578950537 0.838280772271228 0.782918818594888 1 1 1 + 29 0.666635118510292 -0.001329417953749 -0.019445453723803 1 1 1 + 29 0.839268429047872 0.158730754296814 -0.022804863446279 1 1 1 + 29 0.820340105505339 0.011776330377354 0.245100148299839 1 1 1 + 29 0.663599030111046 0.166425009793218 0.218579734457271 1 1 1 + 29 0.674119207512153 0.007698943232472 0.489204639231976 1 1 1 + 29 0.827016169998464 0.183978362425349 0.501006239465084 1 1 1 + 29 0.830205373152211 0.001210893422266 0.742293913047031 1 1 1 + 29 0.679938815603755 0.173874496624309 0.736449125037058 1 1 1 + 29 0.679442160328147 0.350045706379331 -0.004415958733083 1 1 1 + 29 0.846612060181030 0.496351008526784 0.038057261692696 1 1 1 + 29 0.822137807645494 0.322448078097540 0.262837591897926 1 1 1 + 29 0.670343533318709 0.500393793951111 0.250641234971908 1 1 1 + 29 0.667605977956823 0.350174138493187 0.501972971611342 1 1 1 + 29 0.830944191153247 0.495254667437792 0.475777997602270 1 1 1 + 29 0.834112873948974 0.338139884831570 0.753413528280578 1 1 1 + 29 0.677829281643308 0.508184122727645 0.759238705862326 1 1 1 + 29 0.667435518666391 0.663940912032383 0.010983559415266 1 1 1 + 29 0.822489798875099 0.847396772219384 0.003703796442698 1 1 1 + 29 0.829387043741696 0.664238766236853 0.243088851291132 1 1 1 + 29 0.671901699942457 0.828452703494872 0.265028820264342 1 1 1 + 29 0.666134573884473 0.663336298618651 0.500906068220644 1 1 1 + 29 0.819687392041478 0.825316093179150 0.505142413955999 1 1 1 + 29 0.843334979624297 0.672980559426190 0.757374141499030 1 1 1 + 29 0.659280792433527 0.810508780623605 0.737011922162912 1 1 1 + Force (-force, eV/Angstrom) + 29 0.490626599606473 0.276687532847820 -0.868448899393535 + 29 0.083219601738250 -1.015181186874387 -0.748200109818251 + 29 0.149390281873410 -0.476690763294183 -0.634912038882030 + 29 -0.249103222568228 0.405276281548260 0.127938029586609 + 29 -1.305153779557838 0.433077161385607 -0.482787068532198 + 29 0.438535362753542 -0.366490066868596 0.800435096986024 + 29 0.193219261759919 -0.152705450917034 0.435527500406681 + 29 -0.972926949676627 -0.872586373385748 0.193310685792942 + 29 -0.901593055948149 -0.253756454382641 0.540388855276259 + 29 0.172179030649871 -0.181480788735464 -0.548409754565909 + 29 -0.540578998748692 0.549522034561577 0.638369653427990 + 29 -0.026375754286236 0.321826303133536 0.382477111429277 + 29 -0.336317834897040 -0.276754429085788 -0.622084737720328 + 29 0.133352988795236 0.779217481126034 0.257649480106533 + 29 1.127964114434709 -0.632825517399449 -0.233812266285862 + 29 0.015465352887916 0.078701186841104 0.481894166144045 + 29 -0.641177213742036 0.287809912780862 0.276331255577151 + 29 0.297411285524478 0.219118011117444 -0.531012094489803 + 29 -0.079663602745904 0.165552838208204 0.241165951005944 + 29 0.528905051032567 -0.737348594835224 -0.265403675615719 + 29 -0.415940753980331 -0.132171453273442 0.598034843592784 + 29 0.147632641405621 -0.344768526960048 0.602447915794833 + 29 0.555701841451068 -1.031838141245920 0.110009527475780 + 29 0.535146098601284 0.467849837167768 -0.342632768143352 + 29 -0.848609854582943 0.192500811074398 0.369327942469731 + 29 -0.185129481106237 0.184363574945986 -0.667431727991817 + 29 -0.597921316417413 0.590777660708197 0.397566533733951 + 29 0.331284726923093 -0.197449445351060 0.176524519796667 + 29 0.675619630695926 0.693556385472897 -0.511148712743775 + 29 -0.392720647760187 0.338339858852276 0.587659893006028 + 29 0.447557234967929 0.977006883932512 -0.831565105990683 + 29 0.245949167529074 0.401107996069119 -0.887879504838483 + 29 0.236677084149858 -0.305123486523793 0.185036715682868 + 29 -0.361448432043311 0.543001895497006 -0.489075521709395 + 29 -0.141068918874484 -0.718727837112130 -0.273000076405321 + 29 -0.196069325520655 0.292760699825716 -0.460426831054934 + 29 0.650255162887148 -1.285960394376044 0.513412799449640 + 29 0.618798945926935 0.719964177291278 -0.452922412595256 + 29 -0.241883505346519 -0.539020615657498 0.650701640533107 + 29 -0.845692283305325 0.434636284555713 1.596846498488825 + 29 -0.585496135125928 0.015673918218355 0.363715775638109 + 29 0.343880283958030 -0.543246558045249 -0.020924179801773 + 29 0.680325178469143 0.087367741659968 1.329645095631497 + 29 0.023923273244652 0.449887622545073 -0.558783721437304 + 29 -0.796837996461114 -0.242405279341733 0.805631869740268 + 29 0.959544705689383 -0.785136526894177 -0.028095682664662 + 29 0.761651198328101 0.166006021303717 0.849283734982434 + 29 -0.217428300374476 0.084589367307725 0.498215099394926 + 29 0.443312960640732 -0.059121108231196 -0.269017938460482 + 29 0.557862781836295 -0.303650895951077 -1.069602953441436 + 29 -0.492714895266830 0.411593576031313 0.635810452938611 + 29 -0.076294445763462 -0.252937935040320 -0.455709818957251 + 29 0.262543057604360 0.206990967439984 -0.027710424559057 + 29 -0.079193151053001 1.099971624105162 0.172498629628851 + 29 0.369451587356568 0.866237966864286 0.176972022202939 + 29 0.908541958086050 -0.212571772018901 -0.811546122538674 + 29 0.623200051756758 0.934870345817427 -0.180960697982120 + 29 0.061408443505210 -0.205875934636644 0.923093965674473 + 29 -0.555779675742898 -0.334541637271060 0.951507459883581 + 29 0.871206758959407 -0.027759898751626 0.021383633511619 + 29 0.686937234768001 0.704932777996367 -0.459659891413789 + 29 -0.547540974184893 -0.639287930721506 -1.352574034347235 + 29 -0.370800520423475 -0.243607836690230 0.021877744430157 + 29 0.110781843479972 0.053616730990898 0.150091110848683 + 29 -0.595638525228191 -0.068105735532505 -0.097160199086117 + 29 -0.588739596009255 0.871221023589185 0.157298421282176 + 29 -0.399782341824131 -0.742040330440464 -0.806756495613801 + 29 0.517401174147667 -0.534094426595569 0.554514398351915 + 29 -0.613937151412016 0.799562288080273 -0.167917868968938 + 29 -1.233767638035439 -0.310937625950392 0.121055546269730 + 29 0.648408717394294 0.343716949274925 -0.438582648239681 + 29 -0.501307352493033 -1.397845978944988 -1.288511771296734 + Velocity (bohr/fs) + 29 0.000745665480938 -0.001241976080286 -0.000627834363091 + 29 0.002172208464035 -0.004707346713089 0.002595111990131 + 29 0.000680422658394 0.003213345585662 0.003527454876092 + 29 -0.002814333673927 -0.001173079100736 -0.001566309321895 + 29 0.002100833257684 0.000035500298053 0.000832791161076 + 29 0.000348533449124 -0.000752274156255 0.001061148112741 + 29 0.000516695872519 0.002072623984599 0.004132001796901 + 29 -0.002517967530475 -0.001134753913472 0.001920011817321 + 29 -0.000087129624149 0.004085955068363 -0.001175194104782 + 29 0.002535765906206 -0.000097634637646 -0.000603904046686 + 29 -0.000636580918732 -0.001144041797213 -0.001448668821874 + 29 0.000811567818602 -0.001310920286497 0.001456192289170 + 29 -0.000890822436276 0.000144757930840 0.001211607319550 + 29 0.003228613148214 -0.000677683527376 -0.000875183506496 + 29 -0.005446927029448 -0.003545320052752 0.002478067337065 + 29 0.002833009285822 0.001918046904157 0.001151273444346 + 29 0.001355889669051 -0.002237014155585 0.002875697782541 + 29 0.001852518565836 0.001976795486776 0.001643205779432 + 29 -0.000131966468420 0.000170920903657 -0.000228319371518 + 29 0.002433160176489 -0.000448182409533 0.000432896651298 + 29 0.001843007151923 0.002236923093119 0.000326772103811 + 29 -0.000802431191732 -0.000374804061670 0.004490916423497 + 29 0.003976844665041 0.002945702285998 0.003040827963460 + 29 0.000858630605484 -0.003641394700988 0.003562258866068 + 29 -0.001460129510441 -0.002810136015414 -0.002503123780198 + 29 -0.001648732513888 0.000970119828611 0.004734319965728 + 29 -0.001236860931935 0.002240617457624 0.002698368265721 + 29 0.002057827482171 0.000496157057602 -0.002996459055168 + 29 -0.000854619894223 -0.005135727601948 0.001793778694930 + 29 0.000315867948182 -0.000242177177264 0.001582067334827 + 29 -0.001102215083787 0.002895665613679 0.004113687039933 + 29 -0.001084759609229 0.001784395667535 0.000322051186466 + 29 -0.000257536148989 0.001078237598796 -0.001050034072143 + 29 0.000061894025745 0.003945386672490 0.001200706793938 + 29 -0.001349707196936 0.000093933845213 0.004611569287888 + 29 -0.000015218148802 -0.003166635838448 0.000318882901045 + 29 -0.000815083723211 -0.001350724404759 0.001673037183701 + 29 0.003150843535583 0.003806517552749 0.001130778091387 + 29 -0.001455047382314 0.001083453747143 -0.001990842110405 + 29 -0.002149318834115 0.001243717022119 0.001036332475856 + 29 -0.002833469194131 -0.002668138349008 -0.001502985000185 + 29 0.000068689937768 0.000996495713224 0.000022046703451 + 29 -0.000577773392688 -0.000550263561676 -0.002021487536984 + 29 0.001563528174322 -0.001631385268953 -0.002360568027977 + 29 -0.001427649948152 0.001987887962242 0.002435452426119 + 29 -0.000168372233305 -0.002925181781888 0.002127449966173 + 29 0.001740946777858 0.000591703733494 -0.001462699095798 + 29 -0.001209848920688 0.000990726944102 0.000981658268504 + 29 0.000822506307980 -0.001452440476455 0.001900370750288 + 29 -0.001222621905287 0.002223951901900 -0.002945332379093 + 29 0.003387974878775 -0.000755805244290 0.002150542991780 + 29 0.005110159750557 0.001705901514329 -0.002578409049596 + 29 -0.002518939521404 -0.001581945960927 0.001020619218381 + 29 0.001934190502603 -0.001065675669012 -0.001091496855131 + 29 0.002828188402801 0.001694909200034 0.000690992262401 + 29 -0.003251945555107 -0.003380111261464 -0.001957247502734 + 29 -0.002812519543648 0.003336916517388 0.000553795341896 + 29 -0.002222424710956 -0.000639749167191 -0.000504176843647 + 29 0.004369456170272 0.001643985610042 -0.001088232148180 + 29 0.001856725280482 -0.003237625942382 0.003591368314164 + 29 -0.000046159885597 -0.001901509007142 -0.002341252265411 + 29 -0.000939264441242 0.002369312304992 0.004451935353063 + 29 0.001112968872475 -0.000666832262952 -0.001301375716736 + 29 0.002699369614167 -0.003033475373904 0.004676099469077 + 29 -0.001885125340017 0.000295534710977 0.005838128530056 + 29 -0.000862322787456 -0.001737502585517 -0.004211751502495 + 29 0.001950392267260 -0.001828173039237 0.003336321961379 + 29 0.000693869604147 -0.002232243225827 -0.003345838873896 + 29 -0.002172394836167 -0.000267593390373 0.002852031153725 + 29 -0.001779209024660 0.003292937231794 0.001484693816307 + 29 0.001567114728369 -0.001681073661489 -0.001383600508110 + 29 -0.000191330447200 -0.002883908842931 -0.001572934167855 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459085E+06 + 29 0.1662499985E+03 -0.1678610276E+04 0.1899669590E+02 + 29 0.1662617392E+03 -0.1678813277E+04 0.1899705683E+02 + 29 0.1661511683E+03 -0.1678863752E+04 0.1899769025E+02 + 29 0.1661515062E+03 -0.1678502085E+04 0.1900258478E+02 + 29 0.1662539152E+03 -0.1678536028E+04 0.1900430658E+02 + 29 0.1661547530E+03 -0.1678552928E+04 0.1900090312E+02 + 29 0.1663422032E+03 -0.1677998502E+04 0.1900651350E+02 + 29 0.1662828000E+03 -0.1678672445E+04 0.1899561752E+02 + 29 0.1662264039E+03 -0.1678742333E+04 0.1899877036E+02 + 29 0.1663048164E+03 -0.1678670483E+04 0.1900050232E+02 + 29 0.1661728937E+03 -0.1678762145E+04 0.1900211381E+02 + 29 0.1662219004E+03 -0.1678623423E+04 0.1899763240E+02 + 29 0.1661870505E+03 -0.1678592279E+04 0.1899958460E+02 + 29 0.1662150011E+03 -0.1678470486E+04 0.1900272709E+02 + 29 0.1662004982E+03 -0.1679075855E+04 0.1899400803E+02 + 29 0.1661431648E+03 -0.1678679498E+04 0.1900014198E+02 + 29 0.1662082008E+03 -0.1678709134E+04 0.1899949532E+02 + 29 0.1662046351E+03 -0.1678279258E+04 0.1900187684E+02 + 29 0.1662442750E+03 -0.1678655157E+04 0.1899780210E+02 + 29 0.1661979887E+03 -0.1679136895E+04 0.1899482516E+02 + 29 0.1662377130E+03 -0.1678543986E+04 0.1900135732E+02 + 29 0.1662375535E+03 -0.1679002481E+04 0.1899443292E+02 + 29 0.1663187395E+03 -0.1678117006E+04 0.1900300610E+02 + 29 0.1661915779E+03 -0.1678677950E+04 0.1899750908E+02 + 29 0.1662850641E+03 -0.1678639163E+04 0.1899693097E+02 + 29 0.1662267639E+03 -0.1678347558E+04 0.1900360908E+02 + 29 0.1661809834E+03 -0.1678668668E+04 0.1899699513E+02 + 29 0.1662649181E+03 -0.1678500268E+04 0.1899954049E+02 + 29 0.1662329115E+03 -0.1678220246E+04 0.1900559957E+02 + 29 0.1663184958E+03 -0.1678183642E+04 0.1900118362E+02 + 29 0.1662364540E+03 -0.1678436510E+04 0.1900109668E+02 + 29 0.1663486125E+03 -0.1677839556E+04 0.1900397981E+02 + 29 0.1662000646E+03 -0.1678418253E+04 0.1900235036E+02 + 29 0.1662333754E+03 -0.1678186177E+04 0.1900558457E+02 + 29 0.1661470480E+03 -0.1678757142E+04 0.1899460223E+02 + 29 0.1661254577E+03 -0.1678991481E+04 0.1899475366E+02 + 29 0.1662771533E+03 -0.1678710459E+04 0.1900043861E+02 + 29 0.1661873160E+03 -0.1678952103E+04 0.1899667483E+02 + 29 0.1661524407E+03 -0.1678962201E+04 0.1899149105E+02 + 29 0.1664057278E+03 -0.1678289875E+04 0.1900418860E+02 + 29 0.1662495856E+03 -0.1678158137E+04 0.1900447114E+02 + 29 0.1661779543E+03 -0.1678799316E+04 0.1899589488E+02 + 29 0.1662831198E+03 -0.1678455146E+04 0.1900021324E+02 + 29 0.1661917845E+03 -0.1678524788E+04 0.1900163625E+02 + 29 0.1662481668E+03 -0.1678755304E+04 0.1899924969E+02 + 29 0.1662511332E+03 -0.1678572741E+04 0.1899765860E+02 + 29 0.1663117370E+03 -0.1678183962E+04 0.1900346466E+02 + 29 0.1661462045E+03 -0.1678847338E+04 0.1899396121E+02 + 29 0.1661747974E+03 -0.1678316577E+04 0.1900481142E+02 + 29 0.1662908319E+03 -0.1678252488E+04 0.1899958356E+02 + 29 0.1663089674E+03 -0.1678407218E+04 0.1900107136E+02 + 29 0.1662184284E+03 -0.1678356700E+04 0.1900195783E+02 + 29 0.1662282567E+03 -0.1678546829E+04 0.1899696206E+02 + 29 0.1664191488E+03 -0.1677902024E+04 0.1900236454E+02 + 29 0.1663041984E+03 -0.1678145756E+04 0.1900211724E+02 + 29 0.1662627220E+03 -0.1678177876E+04 0.1900174654E+02 + 29 0.1661949777E+03 -0.1678475710E+04 0.1900030104E+02 + 29 0.1662908605E+03 -0.1678234085E+04 0.1900091404E+02 + 29 0.1663919837E+03 -0.1678151678E+04 0.1900084115E+02 + 29 0.1662875052E+03 -0.1677932503E+04 0.1900388336E+02 + 29 0.1662573583E+03 -0.1678379017E+04 0.1899916517E+02 + 29 0.1662895436E+03 -0.1678562354E+04 0.1899557899E+02 + 29 0.1661943694E+03 -0.1678127729E+04 0.1900368320E+02 + 29 0.1661472238E+03 -0.1678744101E+04 0.1899519181E+02 + 29 0.1662489950E+03 -0.1678214550E+04 0.1899904438E+02 + 29 0.1661626347E+03 -0.1678906953E+04 0.1899510379E+02 + 29 0.1662672513E+03 -0.1678012440E+04 0.1900605715E+02 + 29 0.1662405145E+03 -0.1678327297E+04 0.1900004107E+02 + 29 0.1663957315E+03 -0.1677700307E+04 0.1900429036E+02 + 29 0.1662170614E+03 -0.1678228932E+04 0.1900310091E+02 + 29 0.1662306420E+03 -0.1678752975E+04 0.1899821304E+02 + 29 0.1663420288E+03 -0.1678404082E+04 0.1900121329E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1000000000E+03, Etot,Ep,Ek (eV) = -0.3576755800E+06 -0.3576765042E+06 0.9242106187E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1000000000E+03 0.99306E+02 0.50000E+03 0.50825E+03 0.10000E+03 0.50825E+05 + TOTAL MOMENTUM + 0.83623E+00 -0.77261E+00 0.35067E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2036647829E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.717703E+03 0.348149E+00 0.845668E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.348167E+00 0.719853E+03 -0.251454E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.845768E-01 -0.251423E+00 0.718859E+03 + Pressure Internal(Hartree/bohr^3) + -0.4572412833E-02 -0.2218080065E-05 -0.5387979738E-06 + -0.2218080065E-05 -0.4586107538E-02 0.1601888084E-05 + -0.5387979738E-06 0.1601888084E-05 -0.4579775948E-02 + Position (normalized), move_x, move_y, move_z + 29 0.003497912858548 0.995910608599392 0.987357452504354 1 1 1 + 29 0.159376871832567 0.152544731819252 0.984766564543915 1 1 1 + 29 0.160102409316744 0.988488419174832 0.250149594647989 1 1 1 + 29 0.999325693982629 0.167984797354550 0.257286338566032 1 1 1 + 29 0.968826751285587 0.001532186235699 0.474584064416045 1 1 1 + 29 0.167630439783957 0.145729038514552 0.516849712907086 1 1 1 + 29 0.180857069120276 0.993637972132605 0.756775817692805 1 1 1 + 29 0.990244584525739 0.150123055505341 0.738516880841521 1 1 1 + 29 0.986183398187517 0.321482283389103 0.022885840554187 1 1 1 + 29 0.154003130777880 0.476896415824155 0.019336567081480 1 1 1 + 29 0.163432195961610 0.336867898191710 0.296416340542807 1 1 1 + 29 0.010661801582764 0.513696115114823 0.280208110848988 1 1 1 + 29 0.996005027043419 0.331257305637833 0.504512721776015 1 1 1 + 29 0.172692116625207 0.504303863354132 0.537165388326187 1 1 1 + 29 0.186027693616011 0.315491752084579 0.744267328945203 1 1 1 + 29 0.997854792916954 0.493669570919585 0.777869026929346 1 1 1 + 29 0.990622457749003 0.678276183027685 0.010747423665410 1 1 1 + 29 0.168754349982612 0.833784030173138 0.996111921553454 1 1 1 + 29 0.177033727430518 0.670214681863679 0.287171710556021 1 1 1 + 29 0.009114120525899 0.815134147039874 0.268938012576345 1 1 1 + 29 0.000400142057452 0.662680314461024 0.536303161128092 1 1 1 + 29 0.184822030825822 0.824850133533002 0.535294996611233 1 1 1 + 29 0.166475320644657 0.649919573872704 0.791142560010249 1 1 1 + 29 0.006495815077117 0.847412281760834 0.733990466651239 1 1 1 + 29 0.326611825493075 0.009376130444592 0.016697696735407 1 1 1 + 29 0.502063184703005 0.161947992633439 0.976557446753543 1 1 1 + 29 0.500341107193212 0.012415631843093 0.253196070250606 1 1 1 + 29 0.330554849479342 0.163206866416788 0.268864660375604 1 1 1 + 29 0.350510551528705 0.002267582393627 0.495738615221716 1 1 1 + 29 0.512445296542209 0.180433261302288 0.506956614225086 1 1 1 + 29 0.518282793526129 0.010224973107074 0.721542827537514 1 1 1 + 29 0.344805652927833 0.162065914263895 0.735312345787030 1 1 1 + 29 0.326812557497284 0.312166086543790 0.022202492612836 1 1 1 + 29 0.498608020880230 0.508452917687252 0.021602336996072 1 1 1 + 29 0.502191272664334 0.321650695989015 0.235098988066450 1 1 1 + 29 0.329528167730462 0.496503257575251 0.256416250469531 1 1 1 + 29 0.352827812604753 0.324441354542057 0.512255900252000 1 1 1 + 29 0.506063734168256 0.506499682979862 0.510089539046560 1 1 1 + 29 0.498033715380589 0.338109661808279 0.781601754574053 1 1 1 + 29 0.322104450684817 0.498550589304418 0.829208154187898 1 1 1 + 29 0.327327606948616 0.672383462743551 0.037076536143224 1 1 1 + 29 0.512362006158191 0.826765935011891 0.020877041673067 1 1 1 + 29 0.499932312774966 0.666208127659850 0.286868829023774 1 1 1 + 29 0.339112246418968 0.844218922105410 0.250224495428225 1 1 1 + 29 0.330534579180456 0.655119850756508 0.562214425619313 1 1 1 + 29 0.506382551952977 0.822580214909049 0.509436192324044 1 1 1 + 29 0.504130322115583 0.660441756922344 0.786153970368701 1 1 1 + 29 0.349043057826499 0.838327709670637 0.782984236396897 1 1 1 + 29 0.666671478984579 0.998601316711318 0.980694116998377 1 1 1 + 29 0.839205877314490 0.158839566747231 0.976994402030720 1 1 1 + 29 0.820506081281196 0.011737195568303 0.245248236827517 1 1 1 + 29 0.663844714913340 0.166508615225012 0.218398968802983 1 1 1 + 29 0.673996530775500 0.007621605451837 0.489278373532078 1 1 1 + 29 0.827109513071445 0.183919551598813 0.500925887103731 1 1 1 + 29 0.830338469133706 0.001286150552698 0.742341781841571 1 1 1 + 29 0.679776459755022 0.173713826737879 0.736316788166243 1 1 1 + 29 0.679302879241770 0.350199256541031 0.995625789289376 1 1 1 + 29 0.846505013820377 0.496321756286386 0.038011305019277 1 1 1 + 29 0.822351309104048 0.322529283472464 0.262749308725772 1 1 1 + 29 0.670426518591142 0.500238668075254 0.250899445949973 1 1 1 + 29 0.667598963094373 0.350077990503171 0.501809313182065 1 1 1 + 29 0.830902957756850 0.495372798798435 0.476112537169229 1 1 1 + 29 0.834168858037423 0.338109596999456 0.753319651861784 1 1 1 + 29 0.677958005373386 0.508038221973346 0.759573625033784 1 1 1 + 29 0.667349245236431 0.663955565764678 0.011404690024547 1 1 1 + 29 0.822452544531969 0.847307330125798 0.003399069661119 1 1 1 + 29 0.829483404391696 0.664156248078335 0.243337389859313 1 1 1 + 29 0.671931371539878 0.828349347566933 0.264782240914761 1 1 1 + 29 0.666034647038686 0.663317873801953 0.501113060742061 1 1 1 + 29 0.819610659113793 0.825476239391849 0.505247983700890 1 1 1 + 29 0.843405628243985 0.672897510693600 0.757279174823856 1 1 1 + 29 0.659275116873092 0.810380198112711 0.736912240164996 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.003497912858546 -0.004089391400608 -0.012642547495646 1 1 1 + 29 0.159376871832566 0.152544731819252 -0.015233435456083 1 1 1 + 29 0.160102409316745 -0.011511580825169 0.250149594647989 1 1 1 + 29 -0.000674306017371 0.167984797354550 0.257286338566032 1 1 1 + 29 -0.031173248714413 0.001532186235699 0.474584064416044 1 1 1 + 29 0.167630439783957 0.145729038514552 0.516849712907087 1 1 1 + 29 0.180857069120275 -0.006362027867396 0.756775817692807 1 1 1 + 29 -0.009755415474260 0.150123055505342 0.738516880841521 1 1 1 + 29 -0.013816601812482 0.321482283389104 0.022885840554188 1 1 1 + 29 0.154003130777880 0.476896415824156 0.019336567081480 1 1 1 + 29 0.163432195961610 0.336867898191709 0.296416340542808 1 1 1 + 29 0.010661801582765 0.513696115114823 0.280208110848988 1 1 1 + 29 -0.003994972956582 0.331257305637832 0.504512721776016 1 1 1 + 29 0.172692116625208 0.504303863354131 0.537165388326187 1 1 1 + 29 0.186027693616011 0.315491752084579 0.744267328945202 1 1 1 + 29 -0.002145207083046 0.493669570919584 0.777869026929349 1 1 1 + 29 -0.009377542250997 0.678276183027683 0.010747423665411 1 1 1 + 29 0.168754349982612 0.833784030173137 -0.003888078446547 1 1 1 + 29 0.177033727430518 0.670214681863679 0.287171710556021 1 1 1 + 29 0.009114120525899 0.815134147039873 0.268938012576344 1 1 1 + 29 0.000400142057452 0.662680314461024 0.536303161128092 1 1 1 + 29 0.184822030825823 0.824850133533002 0.535294996611232 1 1 1 + 29 0.166475320644657 0.649919573872705 0.791142560010249 1 1 1 + 29 0.006495815077117 0.847412281760833 0.733990466651238 1 1 1 + 29 0.326611825493075 0.009376130444593 0.016697696735407 1 1 1 + 29 0.502063184703005 0.161947992633439 -0.023442553246458 1 1 1 + 29 0.500341107193212 0.012415631843093 0.253196070250606 1 1 1 + 29 0.330554849479342 0.163206866416788 0.268864660375604 1 1 1 + 29 0.350510551528705 0.002267582393627 0.495738615221716 1 1 1 + 29 0.512445296542210 0.180433261302288 0.506956614225087 1 1 1 + 29 0.518282793526129 0.010224973107073 0.721542827537515 1 1 1 + 29 0.344805652927833 0.162065914263895 0.735312345787029 1 1 1 + 29 0.326812557497284 0.312166086543790 0.022202492612837 1 1 1 + 29 0.498608020880230 0.508452917687252 0.021602336996072 1 1 1 + 29 0.502191272664333 0.321650695989015 0.235098988066450 1 1 1 + 29 0.329528167730462 0.496503257575250 0.256416250469531 1 1 1 + 29 0.352827812604753 0.324441354542057 0.512255900252000 1 1 1 + 29 0.506063734168256 0.506499682979862 0.510089539046561 1 1 1 + 29 0.498033715380589 0.338109661808279 0.781601754574053 1 1 1 + 29 0.322104450684817 0.498550589304418 0.829208154187900 1 1 1 + 29 0.327327606948615 0.672383462743551 0.037076536143224 1 1 1 + 29 0.512362006158191 0.826765935011890 0.020877041673068 1 1 1 + 29 0.499932312774966 0.666208127659850 0.286868829023774 1 1 1 + 29 0.339112246418969 0.844218922105411 0.250224495428225 1 1 1 + 29 0.330534579180456 0.655119850756507 0.562214425619313 1 1 1 + 29 0.506382551952977 0.822580214909050 0.509436192324045 1 1 1 + 29 0.504130322115582 0.660441756922343 0.786153970368701 1 1 1 + 29 0.349043057826499 0.838327709670636 0.782984236396897 1 1 1 + 29 0.666671478984578 -0.001398683288684 -0.019305883001624 1 1 1 + 29 0.839205877314490 0.158839566747231 -0.023005597969279 1 1 1 + 29 0.820506081281196 0.011737195568304 0.245248236827517 1 1 1 + 29 0.663844714913341 0.166508615225011 0.218398968802983 1 1 1 + 29 0.673996530775500 0.007621605451837 0.489278373532078 1 1 1 + 29 0.827109513071445 0.183919551598812 0.500925887103732 1 1 1 + 29 0.830338469133708 0.001286150552697 0.742341781841571 1 1 1 + 29 0.679776459755021 0.173713826737880 0.736316788166243 1 1 1 + 29 0.679302879241772 0.350199256541032 -0.004374210710624 1 1 1 + 29 0.846505013820377 0.496321756286386 0.038011305019276 1 1 1 + 29 0.822351309104049 0.322529283472465 0.262749308725772 1 1 1 + 29 0.670426518591141 0.500238668075254 0.250899445949973 1 1 1 + 29 0.667598963094373 0.350077990503170 0.501809313182065 1 1 1 + 29 0.830902957756848 0.495372798798433 0.476112537169228 1 1 1 + 29 0.834168858037423 0.338109596999456 0.753319651861785 1 1 1 + 29 0.677958005373386 0.508038221973347 0.759573625033785 1 1 1 + 29 0.667349245236431 0.663955565764679 0.011404690024548 1 1 1 + 29 0.822452544531969 0.847307330125797 0.003399069661118 1 1 1 + 29 0.829483404391696 0.664156248078336 0.243337389859313 1 1 1 + 29 0.671931371539876 0.828349347566933 0.264782240914761 1 1 1 + 29 0.666034647038686 0.663317873801953 0.501113060742061 1 1 1 + 29 0.819610659113791 0.825476239391850 0.505247983700891 1 1 1 + 29 0.843405628243985 0.672897510693600 0.757279174823857 1 1 1 + 29 0.659275116873093 0.810380198112711 0.736912240164995 1 1 1 + Force (-force, eV/Angstrom) + 29 0.499211958864402 0.273589285242783 -0.877799077871038 + 29 0.091021201835159 -1.037821255404522 -0.750438970515263 + 29 0.144890684723100 -0.463401475894479 -0.627507067692214 + 29 -0.259673901798143 0.396173105418305 0.128948475920724 + 29 -1.310601545613767 0.437508693128439 -0.489058019250528 + 29 0.436758984518840 -0.368203840301648 0.803977989960628 + 29 0.201980252591843 -0.142394849103303 0.458726620176085 + 29 -0.995102827632962 -0.883268334305689 0.199440864564704 + 29 -0.907101333468376 -0.236370287762394 0.536105721494352 + 29 0.183380771279831 -0.183458907887918 -0.558200556983957 + 29 -0.536776678613800 0.552985112858249 0.632860053601581 + 29 -0.022731324917384 0.321891281602240 0.382639232133264 + 29 -0.345179003283362 -0.275740421664359 -0.618151254461768 + 29 0.140725458939954 0.777592926539803 0.249078114423177 + 29 1.119464630542293 -0.641852040570745 -0.228518901673610 + 29 0.018800655306706 0.080453224325104 0.486691236511171 + 29 -0.637974206574937 0.283336605628557 0.281730573218488 + 29 0.306142068201331 0.224955033144778 -0.537737388860575 + 29 -0.085659112930251 0.167170688105097 0.236533217096128 + 29 0.532013484029757 -0.743708180960595 -0.264624168252866 + 29 -0.419079950045774 -0.121541996248261 0.599141883856823 + 29 0.148709262930414 -0.346274810411785 0.613908411197329 + 29 0.577776652897677 -1.024440771151531 0.124542814527688 + 29 0.536916398782153 0.456914100524975 -0.340709575349212 + 29 -0.866225105716398 0.183342325796252 0.349680852266846 + 29 -0.187186310116590 0.180777379847004 -0.658362250379097 + 29 -0.602158906834993 0.594355765440060 0.404508379754449 + 29 0.339918425120453 -0.187842193546083 0.159641675606809 + 29 0.674139658812103 0.674403180846784 -0.508420367471157 + 29 -0.383575625490903 0.342567932089968 0.592811559767859 + 29 0.451811601754300 0.991296835462776 -0.823523724146566 + 29 0.239488633812070 0.407421727335933 -0.888888972052671 + 29 0.234669935395600 -0.302211546737439 0.183866647221514 + 29 -0.358789685931343 0.560565268712958 -0.485798011186894 + 29 -0.146721999739779 -0.723682693230942 -0.260467560376865 + 29 -0.197699756192564 0.284876746937721 -0.462509023285809 + 29 0.655649407758936 -1.291317795305432 0.516938267066017 + 29 0.631978090814533 0.734711626719402 -0.455993507980032 + 29 -0.246659650672708 -0.538405667574046 0.638473250734805 + 29 -0.860481675727852 0.450400481419155 1.608222435455334 + 29 -0.596646766424313 0.005673142289153 0.350123240050071 + 29 0.347449065849990 -0.541799373394831 -0.014752125864576 + 29 0.675923550653240 0.085093594369679 1.321433297931677 + 29 0.029594708381459 0.444720080485983 -0.566722330122273 + 29 -0.805824212776766 -0.237279016188165 0.812773412968342 + 29 0.961747093656109 -0.793516085558264 -0.021280887459011 + 29 0.762794302533472 0.171150398999225 0.840126607373693 + 29 -0.226648507252597 0.090796770838943 0.500571700789677 + 29 0.441003502068364 -0.066942559470452 -0.268461183716561 + 29 0.554492365785770 -0.297950019574355 -1.083950974156547 + 29 -0.476305734416022 0.418203993549842 0.646503199890350 + 29 -0.063480109845331 -0.247669283862013 -0.465815026211894 + 29 0.256138013087665 0.205763931545728 -0.021635301268372 + 29 -0.066029180760806 1.096589609946219 0.169205271430139 + 29 0.384373785986478 0.874759932428970 0.181516597198801 + 29 0.888623923159266 -0.226914117359346 -0.817651602833665 + 29 0.618803212668599 0.950405314304586 -0.184117711473179 + 29 0.055835567762712 -0.217929262686198 0.925228691970671 + 29 -0.545875916569523 -0.337050213187086 0.940248726564983 + 29 0.876386095585342 -0.042965080841913 0.029481679471404 + 29 0.679277398975301 0.704183537821048 -0.470074742745824 + 29 -0.553276572384891 -0.630209931405751 -1.350430469297489 + 29 -0.360562381478678 -0.241688505056642 0.017433334957591 + 29 0.118804383188574 0.035944944682522 0.163676659847547 + 29 -0.600186861695545 -0.062820715251644 -0.079672197274333 + 29 -0.593933688522033 0.869099414775231 0.148318113297243 + 29 -0.396815896245155 -0.745446074866437 -0.801848114843316 + 29 0.513861289406365 -0.543117085680944 0.533642786293344 + 29 -0.625589649931263 0.796915298881356 -0.153380231121631 + 29 -1.236560263618713 -0.300838156224525 0.126995745870677 + 29 0.653084264470261 0.343434814301678 -0.442984118015272 + 29 -0.505536325727630 -1.407019578192123 -1.305052371155409 + Velocity (bohr/fs) + 29 0.000583553041676 -0.001282730570614 -0.000362333339128 + 29 0.002082846695747 -0.004276914071015 0.002729567920897 + 29 0.000618554908471 0.003250439539801 0.003600740750407 + 29 -0.002658556387897 -0.001251384073705 -0.001555934254978 + 29 0.002407897331033 -0.000088594017773 0.000945318856521 + 29 0.000214444561327 -0.000626023307788 0.000802778240162 + 29 0.000445445170519 0.002052560122757 0.003882476954825 + 29 -0.002164792486126 -0.000852787789178 0.001807284889067 + 29 0.000171082394267 0.004033451388448 -0.001292307052084 + 29 0.002409944183599 -0.000043149463040 -0.000429513566722 + 29 -0.000465351026713 -0.001265759407858 -0.001585152681328 + 29 0.000794321249355 -0.001362825673434 0.001304663511084 + 29 -0.000767960639347 0.000218525623784 0.001350775966999 + 29 0.003093658338057 -0.000877504548068 -0.000920714664001 + 29 -0.005602215386482 -0.003259516055015 0.002469554340574 + 29 0.002743736128004 0.001838391858886 0.000980076534391 + 29 0.001496258113372 -0.002251063549454 0.002711126493863 + 29 0.001712011345944 0.001855123212879 0.001745276272094 + 29 -0.000104669170473 0.000118804601213 -0.000289026166255 + 29 0.002210710899673 -0.000225513828295 0.000494901948284 + 29 0.001906091155608 0.002206113689551 0.000147841442190 + 29 -0.000820397597886 -0.000265971684653 0.004185173681835 + 29 0.003698135280506 0.003148518729739 0.002917055665120 + 29 0.000681531162651 -0.003663565477135 0.003552668958312 + 29 -0.001174263563920 -0.002779503576376 -0.002530139235822 + 29 -0.001546978462557 0.000889604055977 0.004780594870827 + 29 -0.001030397097406 0.002006351636292 0.002504596456091 + 29 0.001901640895241 0.000535822069344 -0.002954666362753 + 29 -0.001019906102280 -0.005175998684303 0.001884411288628 + 29 0.000416165086936 -0.000331189615790 0.001368086747014 + 29 -0.001196470528219 0.002531195543835 0.004224996185788 + 29 -0.001121036096325 0.001616950205599 0.000563556675538 + 29 -0.000316474490502 0.001131935692394 -0.001070876130327 + 29 0.000161837728873 0.003671842057103 0.001302697717225 + 29 -0.001268810371467 0.000294984344425 0.004549526231876 + 29 0.000040885154949 -0.003153897608771 0.000439814156424 + 29 -0.000975350396939 -0.000946233435364 0.001477561373173 + 29 0.002880173648338 0.003487490829411 0.001225531539696 + 29 -0.001342639677380 0.001203432451776 -0.002113704022317 + 29 -0.001844137413533 0.001081572656956 0.000552488054999 + 29 -0.002581957605141 -0.002591638307736 -0.001559076370887 + 29 -0.000031059923809 0.001120142829777 0.000026431644404 + 29 -0.000752227417515 -0.000558237637394 -0.002335908367572 + 29 0.001509367801547 -0.001709197298952 -0.002131154283285 + 29 -0.001158604884624 0.001996435935108 0.002134147523383 + 29 -0.000434882611758 -0.002614899849209 0.002071025033262 + 29 0.001473618762045 0.000526420609000 -0.001657864570297 + 29 -0.001111032965366 0.000936414298461 0.000811248058911 + 29 0.000673016831656 -0.001391338200262 0.001919694851726 + 29 -0.001343389417308 0.002242694577124 -0.002553201469557 + 29 0.003423952790955 -0.000850552312947 0.001905227523824 + 29 0.004977618475272 0.001725810311670 -0.002371330944803 + 29 -0.002517172135832 -0.001593133124195 0.000997176142073 + 29 0.001897070653733 -0.001344346947247 -0.001107259234575 + 29 0.002637366550418 0.001398348753984 0.000619735309136 + 29 -0.003409015833591 -0.003217265089443 -0.001668669004137 + 29 -0.002904226921582 0.002971030124867 0.000588885941615 + 29 -0.002172760729046 -0.000560788457709 -0.000750367008892 + 29 0.004394928336011 0.001689904205512 -0.001323154344183 + 29 0.001554410288506 -0.003131141639392 0.003477148323628 + 29 -0.000237865710610 -0.002043984088876 -0.002140081746866 + 29 -0.000755698083412 0.002478114022067 0.004701261502796 + 29 0.001183160239722 -0.000578374121365 -0.001268147266845 + 29 0.002586475435742 -0.002955727902757 0.004492396959704 + 29 -0.001659942987058 0.000305230363821 0.005689129268394 + 29 -0.000669481140672 -0.001931673170426 -0.004129422717091 + 29 0.002004845847252 -0.001563468748367 0.003464229030606 + 29 0.000527446536167 -0.002013479137367 -0.003399909620053 + 29 -0.001932475020656 -0.000485242081944 0.002812441512976 + 29 -0.001377063028815 0.003281259547798 0.001405390303367 + 29 0.001336476288718 -0.001728085962500 -0.001217777679765 + 29 -0.000043335260159 -0.002401561305945 -0.001159519186821 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459097E+06 + 29 0.1662502307E+03 -0.1678612740E+04 0.1899669901E+02 + 29 0.1662642062E+03 -0.1678825330E+04 0.1899719220E+02 + 29 0.1661498159E+03 -0.1678862091E+04 0.1899767821E+02 + 29 0.1661510005E+03 -0.1678503575E+04 0.1900258558E+02 + 29 0.1662544366E+03 -0.1678522590E+04 0.1900422775E+02 + 29 0.1661539406E+03 -0.1678553899E+04 0.1900089633E+02 + 29 0.1663450144E+03 -0.1677999383E+04 0.1900654852E+02 + 29 0.1662849840E+03 -0.1678673491E+04 0.1899576952E+02 + 29 0.1662257938E+03 -0.1678749065E+04 0.1899880738E+02 + 29 0.1663068669E+03 -0.1678671477E+04 0.1900066697E+02 + 29 0.1661724380E+03 -0.1678771573E+04 0.1900213841E+02 + 29 0.1662204340E+03 -0.1678622946E+04 0.1899756016E+02 + 29 0.1661868868E+03 -0.1678597396E+04 0.1899963578E+02 + 29 0.1662128913E+03 -0.1678469130E+04 0.1900259074E+02 + 29 0.1661984868E+03 -0.1679062552E+04 0.1899388571E+02 + 29 0.1661426891E+03 -0.1678690019E+04 0.1900016408E+02 + 29 0.1662072353E+03 -0.1678715432E+04 0.1899948431E+02 + 29 0.1662056517E+03 -0.1678277039E+04 0.1900190014E+02 + 29 0.1662439919E+03 -0.1678652853E+04 0.1899775285E+02 + 29 0.1661983228E+03 -0.1679138879E+04 0.1899484081E+02 + 29 0.1662380068E+03 -0.1678539916E+04 0.1900135921E+02 + 29 0.1662376170E+03 -0.1679005354E+04 0.1899448552E+02 + 29 0.1663199893E+03 -0.1678118001E+04 0.1900308348E+02 + 29 0.1661913574E+03 -0.1678672830E+04 0.1899751067E+02 + 29 0.1662873936E+03 -0.1678645379E+04 0.1899711225E+02 + 29 0.1662251879E+03 -0.1678355117E+04 0.1900358054E+02 + 29 0.1661808504E+03 -0.1678666422E+04 0.1899695205E+02 + 29 0.1662629014E+03 -0.1678486875E+04 0.1899943392E+02 + 29 0.1662296049E+03 -0.1678226787E+04 0.1900553492E+02 + 29 0.1663203391E+03 -0.1678181454E+04 0.1900127509E+02 + 29 0.1662364871E+03 -0.1678427016E+04 0.1900096742E+02 + 29 0.1663489267E+03 -0.1677836116E+04 0.1900394015E+02 + 29 0.1662003876E+03 -0.1678417042E+04 0.1900234966E+02 + 29 0.1662325889E+03 -0.1678197343E+04 0.1900561002E+02 + 29 0.1661467159E+03 -0.1678769175E+04 0.1899471036E+02 + 29 0.1661251463E+03 -0.1678999650E+04 0.1899482800E+02 + 29 0.1662767039E+03 -0.1678706926E+04 0.1900043783E+02 + 29 0.1661883224E+03 -0.1678968685E+04 0.1899673275E+02 + 29 0.1661507949E+03 -0.1678960811E+04 0.1899143818E+02 + 29 0.1664084726E+03 -0.1678297033E+04 0.1900432353E+02 + 29 0.1662508185E+03 -0.1678150847E+04 0.1900446361E+02 + 29 0.1661782746E+03 -0.1678798931E+04 0.1899588294E+02 + 29 0.1662822315E+03 -0.1678448661E+04 0.1900015990E+02 + 29 0.1661907729E+03 -0.1678521465E+04 0.1900157419E+02 + 29 0.1662492638E+03 -0.1678759867E+04 0.1899931187E+02 + 29 0.1662513512E+03 -0.1678584835E+04 0.1899767927E+02 + 29 0.1663114522E+03 -0.1678185968E+04 0.1900344702E+02 + 29 0.1661468096E+03 -0.1678848155E+04 0.1899406551E+02 + 29 0.1661744180E+03 -0.1678314557E+04 0.1900475734E+02 + 29 0.1662910913E+03 -0.1678251920E+04 0.1899960222E+02 + 29 0.1663071095E+03 -0.1678396654E+04 0.1900092670E+02 + 29 0.1662171031E+03 -0.1678368946E+04 0.1900195379E+02 + 29 0.1662266131E+03 -0.1678547035E+04 0.1899688285E+02 + 29 0.1664177376E+03 -0.1677895559E+04 0.1900225895E+02 + 29 0.1663060999E+03 -0.1678138902E+04 0.1900212508E+02 + 29 0.1662620192E+03 -0.1678172889E+04 0.1900165397E+02 + 29 0.1661960184E+03 -0.1678476564E+04 0.1900034037E+02 + 29 0.1662913544E+03 -0.1678226503E+04 0.1900088045E+02 + 29 0.1663913264E+03 -0.1678149353E+04 0.1900082580E+02 + 29 0.1662891689E+03 -0.1677936127E+04 0.1900395471E+02 + 29 0.1662568009E+03 -0.1678382346E+04 0.1899914858E+02 + 29 0.1662879073E+03 -0.1678550837E+04 0.1899554082E+02 + 29 0.1661934864E+03 -0.1678133371E+04 0.1900361999E+02 + 29 0.1661474812E+03 -0.1678744984E+04 0.1899526369E+02 + 29 0.1662488306E+03 -0.1678214852E+04 0.1899901332E+02 + 29 0.1661623624E+03 -0.1678914610E+04 0.1899513164E+02 + 29 0.1662660693E+03 -0.1678012322E+04 0.1900597768E+02 + 29 0.1662395089E+03 -0.1678332401E+04 0.1900006726E+02 + 29 0.1663973821E+03 -0.1677701908E+04 0.1900435368E+02 + 29 0.1662160570E+03 -0.1678227130E+04 0.1900300209E+02 + 29 0.1662299658E+03 -0.1678746479E+04 0.1899816957E+02 + 29 0.1663454850E+03 -0.1678397310E+04 0.1900122913E+02 + ------------------------------------------------- diff --git a/data/MatPL/Cu/pwdata/nn_lmps/forcefield.ff b/data/MatPL/Cu/pwdata/nn_lmps/forcefield.ff new file mode 100644 index 0000000000000000000000000000000000000000..f586d1908410b0756eabdbc44d1b820a8dfb349e --- /dev/null +++ b/data/MatPL/Cu/pwdata/nn_lmps/forcefield.ff @@ -0,0 +1,780 @@ +3 + +0 +2 +3 +4 +1 152 +29 26 26 + +6.0 152 +1 +29 +6.0 +6 +1.000000 1.000000 +1.000000 1.500000 +1.000000 2.000000 +6.000000 1.000000 +6.000000 1.500000 +6.000000 2.000000 +9999999 +6.0000 152 +1 +29 +6.0000 +20 +1.0000 0.5000 1.00 +1.0000 0.5000 -1.00 +1.0000 1.0000 1.00 +1.0000 1.0000 -1.00 +1.0000 1.5000 1.00 +1.0000 1.5000 -1.00 +1.0000 2.0000 1.00 +1.0000 2.0000 -1.00 +1.0000 2.5000 1.00 +1.0000 2.5000 -1.00 +1.0000 3.0000 1.00 +1.0000 3.0000 -1.00 +1.0000 3.5000 1.00 +1.0000 3.5000 -1.00 +1.0000 4.0000 1.00 +1.0000 4.0000 -1.00 +1.0000 4.5000 1.00 +1.0000 4.5000 -1.00 +1.0000 5.0000 1.00 +1.0000 5.0000 -1.00 +9999999.0000 + +26 +test /data/home/wuxingxing/codespace/PWMLFF_grad_batch/example/Cu/nn_demo/work_dir/model_record/nn_model.ckpt +shape 6 +dim 1 +size 6 +m12= 26,15, 1 +0 0 -0.11148385999712071 +0 1 0.521143751984311 +0 2 -0.31690227720650865 +0 3 -0.2769121827984185 +0 4 -0.2121785489632848 +0 5 -0.3899519470916115 +0 6 0.20304789815991717 +0 7 0.04238895347119234 +0 8 0.08635583276226703 +0 9 0.48155791362510186 +0 10 0.3211166383189313 +0 11 0.06463297770120068 +0 12 -0.47618962020851063 +0 13 0.31168477823767415 +0 14 0.21904351847804227 +1 0 -0.17119416944112173 +1 1 -0.5595391023667138 +1 2 0.2423691828621193 +1 3 0.22412370826342373 +1 4 0.3342063085906579 +1 5 0.5471195194442418 +1 6 -0.28192661154080667 +1 7 0.2860509021764387 +1 8 -0.08457537394745138 +1 9 -0.05499634316233829 +1 10 0.007759415873828742 +1 11 0.012311741691284609 +1 12 0.17627294146325387 +1 13 -0.22580390245805582 +1 14 -0.6954615140568973 +2 0 -0.08942608176085617 +2 1 0.09039882959037701 +2 2 -0.17561434024795217 +2 3 -0.34716736098130885 +2 4 0.04872868635997244 +2 5 0.1292090814321357 +2 6 0.055659342968461 +2 7 0.0674455860481806 +2 8 0.1470286255395568 +2 9 -0.30466170094800277 +2 10 0.28153751607779376 +2 11 0.14858111413115682 +2 12 -0.25082028787554267 +2 13 0.17616380214049152 +2 14 0.1144016691927893 +3 0 0.3233714423757105 +3 1 -0.05305637951934619 +3 2 0.5306079488176599 +3 3 -0.2776301574602747 +3 4 -0.12301180439408531 +3 5 0.30759258059895656 +3 6 -0.02154790059216495 +3 7 -0.06630213149746814 +3 8 0.18748081006203482 +3 9 -0.4010874522248004 +3 10 0.01766140381725391 +3 11 -0.3411741056611908 +3 12 -0.4733442627151172 +3 13 0.265658701036973 +3 14 0.13995198063573921 +4 0 0.09264368286213209 +4 1 -0.18221165223227562 +4 2 -0.07691199994781547 +4 3 -0.1605700626658962 +4 4 -0.32889997970147006 +4 5 -0.19713354311436773 +4 6 0.20685767739884875 +4 7 0.10234493970303278 +4 8 -0.07822343542981292 +4 9 -0.41348204211108924 +4 10 -0.2075487441369195 +4 11 0.3842694096575936 +4 12 -0.15369721857711136 +4 13 0.022756303860326375 +4 14 0.0604594162807162 +5 0 -0.25842708871296005 +5 1 0.16289764523017558 +5 2 -0.30940406494824263 +5 3 -0.41558631120606415 +5 4 0.07079940294148548 +5 5 -0.27857576702805353 +5 6 -0.22960615273524856 +5 7 0.09210244361016784 +5 8 0.09298356277115429 +5 9 0.0857599383782374 +5 10 0.2865452670641771 +5 11 -0.4924905209887905 +5 12 -0.3636088938542096 +5 13 -0.23796327710418677 +5 14 -0.28794528663662167 +6 0 -0.273688157240373 +6 1 0.15022139273350968 +6 2 0.3114346133117759 +6 3 -0.34019421497235114 +6 4 0.11173626329798048 +6 5 0.16795901266366678 +6 6 -0.281258259253415 +6 7 -0.0608140091718444 +6 8 -0.26017734524176195 +6 9 0.1350519286135171 +6 10 0.3558979517454654 +6 11 0.2084218336339366 +6 12 -0.06675847110011006 +6 13 -0.23411697387958932 +6 14 0.13187374478377392 +7 0 -0.2610835508763722 +7 1 0.2111954943847056 +7 2 -0.34476564251281305 +7 3 -0.05722507836626409 +7 4 0.18609781507358825 +7 5 -0.24536870999974916 +7 6 0.005994788635720191 +7 7 0.18049937631711832 +7 8 0.08685322609497752 +7 9 0.001080431646095454 +7 10 0.07217557502587842 +7 11 0.07102811389779502 +7 12 -0.14228424542549145 +7 13 0.18389427460958196 +7 14 -0.3798266386356625 +8 0 -0.027614908006139773 +8 1 -0.006089765526931054 +8 2 -0.05279949398314927 +8 3 0.2577854279928734 +8 4 -0.16052961582934847 +8 5 0.08874675067522236 +8 6 -0.33423595143862306 +8 7 0.22054660908669355 +8 8 0.420685958755688 +8 9 0.32164947362692503 +8 10 -0.10364984717353398 +8 11 -0.17201903684179223 +8 12 0.1075173048514923 +8 13 -0.31988223791292625 +8 14 0.15699429693650918 +9 0 0.33031153841596483 +9 1 0.1601419158286958 +9 2 -0.174337329359635 +9 3 0.10846998836552746 +9 4 0.3646358335340808 +9 5 0.3055124569539103 +9 6 -0.19060155940955206 +9 7 0.20784984340714804 +9 8 0.3362138378393896 +9 9 -0.2850801487194849 +9 10 0.21601452186028752 +9 11 0.22213923115150427 +9 12 0.08133585364459572 +9 13 0.30160901891979325 +9 14 -0.03254884199759689 +10 0 0.13152244556119605 +10 1 -0.3548669667979745 +10 2 -0.3155320766102705 +10 3 -0.10102231177657299 +10 4 -0.28276618029668926 +10 5 0.29334717959356915 +10 6 -0.06545374995599561 +10 7 0.09889899397400541 +10 8 0.07693078011618222 +10 9 -0.4021686394144204 +10 10 -0.15385840578243062 +10 11 -0.30041309707516284 +10 12 0.16040796400378582 +10 13 -0.5145060214983043 +10 14 0.2774842141376701 +11 0 -0.1379078710705104 +11 1 0.43988636406762166 +11 2 -0.3944943486771112 +11 3 0.23377439433673186 +11 4 -0.30352164169979834 +11 5 0.18091000344793928 +11 6 -0.27619216362174304 +11 7 -0.14445418977571686 +11 8 -0.1619903489436278 +11 9 0.29369434587047566 +11 10 -0.2780910120694551 +11 11 0.14704305916562757 +11 12 -0.2985306388382378 +11 13 0.3387123977911799 +11 14 0.2787513827861034 +12 0 -0.32999008946144603 +12 1 -0.5852176792142649 +12 2 0.1685482227732889 +12 3 -0.29439566957421875 +12 4 0.3055589019728858 +12 5 -0.13094394459406763 +12 6 -0.09377876836922065 +12 7 0.2562587062746517 +12 8 0.34908200887232443 +12 9 0.00028104168068809085 +12 10 -0.3275542871723884 +12 11 -0.09653283946969377 +12 12 0.14503473668661004 +12 13 -0.3028441899185084 +12 14 -0.29327551119228445 +13 0 0.06156819626201488 +13 1 0.4731991572763552 +13 2 -0.08122371138024331 +13 3 -0.11801137241294841 +13 4 0.2023900421166178 +13 5 -0.11129206296909157 +13 6 0.03273067483662186 +13 7 0.26177888080733835 +13 8 -0.04458545321279383 +13 9 -0.36075528028846715 +13 10 0.31561756656784296 +13 11 0.346758369247101 +13 12 -0.1997724115797264 +13 13 -0.14177917407844878 +13 14 -0.042717556431075 +14 0 -0.25066008963488967 +14 1 -0.33111028498788836 +14 2 -0.333985792522976 +14 3 -0.2930083620977012 +14 4 -0.13850839190273578 +14 5 -0.34354022937795564 +14 6 0.11391667251853178 +14 7 0.05717126553190239 +14 8 -0.10366191505158966 +14 9 -0.28378681900804154 +14 10 -0.34105140293555086 +14 11 -0.0738672696782768 +14 12 0.11516070557771906 +14 13 0.12422476901228142 +14 14 -0.043381342644433794 +15 0 0.24669687832726375 +15 1 0.23450113093580285 +15 2 0.1921514070467142 +15 3 -0.08905539021624209 +15 4 -0.21563296189925804 +15 5 0.14847850562488155 +15 6 -0.3730601455504092 +15 7 0.186265940640747 +15 8 -0.24057012614735943 +15 9 -0.21590985274065094 +15 10 -0.22486760071124137 +15 11 0.0763450470729314 +15 12 -0.13824487174379033 +15 13 0.35880855699428377 +15 14 0.21082422847544696 +16 0 -0.35675405488539025 +16 1 -0.428290900237471 +16 2 0.2127014144595219 +16 3 0.0916283055683648 +16 4 -0.3420851328761694 +16 5 0.34673617575049687 +16 6 0.04703678271912401 +16 7 0.030320986476824376 +16 8 -0.38146986390666343 +16 9 -0.27171743010415306 +16 10 -0.20880533544237637 +16 11 -0.32285107280778774 +16 12 0.001996761956690149 +16 13 0.16762629639843768 +16 14 0.24171659425675526 +17 0 0.012564357549087314 +17 1 -0.16182092019884953 +17 2 -0.34654181456296934 +17 3 -0.1721639060900251 +17 4 -0.2380591231419948 +17 5 -0.37353163488788566 +17 6 -0.40797164433466077 +17 7 0.29141657945545474 +17 8 0.2564085634885385 +17 9 -0.011331553031319925 +17 10 0.10290061732204785 +17 11 -0.010710799095606093 +17 12 0.19773512169320537 +17 13 -0.3134259062857493 +17 14 -0.20619310074298566 +18 0 0.31896798293845335 +18 1 0.3364179169149312 +18 2 -0.1762197525207955 +18 3 -0.25353548436530177 +18 4 0.08350986305187803 +18 5 -0.17981506431872515 +18 6 -0.13293092423867256 +18 7 0.17335393778032465 +18 8 -0.0994382734896585 +18 9 0.17572808980983484 +18 10 -0.314944437116338 +18 11 0.010054399364268272 +18 12 0.15016976232468546 +18 13 0.3294430000371575 +18 14 0.16069090818122922 +19 0 0.09184491220790014 +19 1 0.00032744260960892627 +19 2 0.19726737050929277 +19 3 -0.2353047521868857 +19 4 0.22616650295093943 +19 5 -0.2580492936643384 +19 6 -0.1103067890396684 +19 7 0.25163456700963915 +19 8 -0.19798823430584214 +19 9 0.19803758198931323 +19 10 0.08150810853870559 +19 11 0.2650896584973995 +19 12 -0.008391533009804181 +19 13 -0.20939525992612737 +19 14 -0.11624781098477183 +20 0 -0.2706390662061431 +20 1 0.017787646521077376 +20 2 0.2526916524250444 +20 3 0.4016903474785267 +20 4 0.26548125252403654 +20 5 0.033727357390664875 +20 6 0.10404798992294742 +20 7 -0.04297484460180373 +20 8 -0.3145808684102913 +20 9 -0.1787457422308763 +20 10 0.11778916210078975 +20 11 0.32000945988975443 +20 12 -0.2580311726865787 +20 13 -0.29368649128332575 +20 14 -0.04219375704223226 +21 0 -0.21977030165921935 +21 1 0.12650969866419526 +21 2 -0.22872639988587634 +21 3 -0.0010453263595050723 +21 4 -0.09473912501359331 +21 5 0.14719664799517518 +21 6 -0.14978211467676972 +21 7 0.0728445943591931 +21 8 -0.010413024640841307 +21 9 0.22799646168918186 +21 10 0.10760702451369492 +21 11 -0.2889529354102227 +21 12 0.08194027186631335 +21 13 0.18993800614001374 +21 14 0.3828053553274229 +22 0 -0.24603873397572254 +22 1 0.25106247811213184 +22 2 0.3480230154003779 +22 3 -0.2351981297089111 +22 4 -0.07357577879172608 +22 5 -0.16913937625500072 +22 6 -0.18691013912332732 +22 7 0.131832802477841 +22 8 0.0605283622316501 +22 9 0.2539765808342263 +22 10 -0.25856669181357894 +22 11 0.31507156375846135 +22 12 -0.25871577686313124 +22 13 0.2351678743712331 +22 14 0.24030929893270805 +23 0 -0.18743987312559046 +23 1 -0.3291687565611526 +23 2 -0.03789414777576884 +23 3 0.22233858197799408 +23 4 0.40077278135929306 +23 5 0.1346683990663455 +23 6 0.18256027233583605 +23 7 -0.3634651284647112 +23 8 -0.25017099220874667 +23 9 -0.3705187998751492 +23 10 0.3416687221639763 +23 11 -0.22280822457900135 +23 12 0.06110537450646802 +23 13 -0.10815933481261561 +23 14 0.19598047221461024 +24 0 -0.07816960326592665 +24 1 0.2874215466867486 +24 2 -0.008263942823366108 +24 3 0.069161420746538 +24 4 -0.28378878877918756 +24 5 0.06728354348307274 +24 6 0.04136722756675356 +24 7 -0.08496023510951184 +24 8 0.11400067087442665 +24 9 -0.028591509617726694 +24 10 -0.312353391436347 +24 11 -0.413781029508382 +24 12 0.10967220525595207 +24 13 -0.15428830482667566 +24 14 -0.17389157665438995 +25 0 -0.2296367336710754 +25 1 -0.13437225906442893 +25 2 0.16966082383987363 +25 3 0.0006688967930710109 +25 4 0.1709309969577961 +25 5 0.11424439229971797 +25 6 -0.12924600095789715 +25 7 -0.45449368584071753 +25 8 0.27017583489225394 +25 9 0.29535945448714784 +25 10 0.22787356249911916 +25 11 0.3039560997905788 +25 12 -0.013000235682822079 +25 13 -0.06597041440936251 +25 14 -0.3229558725432915 +m12= 1,15, 1 +0, 0 0.05040875480384856 +1, 0 0.1622720508008594 +2, 0 -0.025374601971023716 +3, 0 -0.04956589986461433 +4, 0 -0.035012214463279484 +5, 0 -0.11302000837924361 +6, 0 0.08399340989317586 +7, 0 0.11218068026142498 +8, 0 -0.05057785535891298 +9, 0 -0.030352879461677636 +10, 0 -0.007178387116984614 +11, 0 0.17972900097137084 +12, 0 0.05920415556985838 +13, 0 0.1301504624320926 +14, 0 -0.1394515161215391 +m12= 15,15, 1 +0 0 0.313797002094458 +0 1 -0.4014173625410512 +0 2 0.16317382221824003 +0 3 0.27660509782763026 +0 4 -0.35741163453565067 +0 5 0.6497400179761809 +0 6 -0.021332800690605683 +0 7 0.28416847526055733 +0 8 -0.1744343962551546 +0 9 -0.1669669798589495 +0 10 0.08341093773748202 +0 11 -0.34497904100620785 +0 12 -0.3385949322048575 +0 13 0.053468767893350345 +0 14 0.15777938158938046 +1 0 -0.3447840361844444 +1 1 0.009357533640648147 +1 2 -0.44471286081649747 +1 3 -0.4797400987356049 +1 4 0.12018699456301549 +1 5 0.36879523234670036 +1 6 0.13933956886731294 +1 7 0.04247762449835574 +1 8 0.009791913402470424 +1 9 0.06337737564967304 +1 10 -0.13611387485024648 +1 11 0.412665013419998 +1 12 -0.1736649534511945 +1 13 0.12441058796261131 +1 14 0.5112597082990616 +2 0 -0.4227242910371018 +2 1 0.004645869449647926 +2 2 -0.11745778284171421 +2 3 -0.31542250475534966 +2 4 -0.2685716214536922 +2 5 -0.19313385484512186 +2 6 -0.4834912702092094 +2 7 0.1327979724400308 +2 8 0.3683639496310418 +2 9 -0.40086084421222967 +2 10 -0.36376714052041476 +2 11 -0.33384297804211815 +2 12 -0.3415984200497087 +2 13 -0.12555239990907244 +2 14 -0.36953037198845357 +3 0 0.13525500840529084 +3 1 -0.03001727687853163 +3 2 0.11764933262186367 +3 3 0.13779592732380214 +3 4 0.03525068014618575 +3 5 -0.20814033114012556 +3 6 0.24966184915861359 +3 7 -0.4111285050315042 +3 8 -0.07872096981695437 +3 9 0.47827210220485195 +3 10 0.344800662872961 +3 11 0.3903653656082083 +3 12 -0.040206351698490746 +3 13 0.22025285313492401 +3 14 -0.0880711847968615 +4 0 0.14992012908082272 +4 1 -0.4086689656981561 +4 2 0.32981217809398566 +4 3 0.42994128249705993 +4 4 0.3053455609426657 +4 5 -0.1460385196331333 +4 6 -0.4751127986085814 +4 7 -0.4043114342361401 +4 8 0.04202245536242409 +4 9 0.024059119891888074 +4 10 0.5054595556252656 +4 11 -0.19829135904494735 +4 12 -0.08428441694206579 +4 13 -0.4231118445524581 +4 14 0.3084222742405703 +5 0 -0.33547955586626227 +5 1 0.28556912064425316 +5 2 0.43418890677880934 +5 3 0.20517584048946255 +5 4 0.1436040128686797 +5 5 -0.045621105143704 +5 6 -0.49022398943859463 +5 7 -0.11145365380171059 +5 8 -0.11290271074243038 +5 9 0.06220742172195879 +5 10 0.026992224623295962 +5 11 0.09440503225311254 +5 12 0.4526150683334929 +5 13 -0.2793520545925181 +5 14 -0.38046387564566153 +6 0 -0.4236084665289855 +6 1 -0.29241044590307297 +6 2 -0.37531777644781206 +6 3 -0.0573309991098544 +6 4 0.284995105650322 +6 5 -0.4015247745687693 +6 6 -0.05378117594667212 +6 7 0.06724320722423671 +6 8 0.29494266221587534 +6 9 -0.08697830568736906 +6 10 -0.4996178741601832 +6 11 0.2233117460530531 +6 12 0.23181486828659006 +6 13 0.014612349490241814 +6 14 -0.30380296032818693 +7 0 -0.09510639196633856 +7 1 -0.12137596050909458 +7 2 -0.19342517753527913 +7 3 0.303015303633626 +7 4 -0.18858427741468264 +7 5 -0.18581544645117812 +7 6 0.3050900161115453 +7 7 0.39163809013528905 +7 8 -0.0032773005057888387 +7 9 0.3732249028845319 +7 10 -0.03599561239067422 +7 11 0.26673943331225675 +7 12 -0.017450493201717803 +7 13 0.073346985350923 +7 14 0.38298620575705405 +8 0 0.04195969997511753 +8 1 0.3719678069661578 +8 2 -0.4247944930953149 +8 3 -0.34982158051791573 +8 4 0.44473125265794805 +8 5 -0.2952066964673161 +8 6 -0.289821631998562 +8 7 0.30124027464535524 +8 8 -0.2054154519727253 +8 9 -0.4054920076712212 +8 10 0.12612871034927153 +8 11 -0.3930132779527591 +8 12 -0.1011790636259096 +8 13 0.07189149687593556 +8 14 0.3200775429485045 +9 0 -0.24773085473181122 +9 1 0.1773495800065137 +9 2 0.007722608466113192 +9 3 0.41053944892231814 +9 4 -0.1898626551897702 +9 5 -0.22542836163844976 +9 6 -0.020634843357461023 +9 7 -0.18296071770997113 +9 8 -0.1425491606944662 +9 9 0.0005960061367887904 +9 10 0.21785516401748162 +9 11 -0.2175391012790854 +9 12 -0.15079012620692755 +9 13 0.40232784740991817 +9 14 -0.27830194922700846 +10 0 0.3116309883573207 +10 1 0.1976527947541784 +10 2 0.09415879758144147 +10 3 -0.2170400438914411 +10 4 -0.1401858231992497 +10 5 0.3639006458579913 +10 6 0.15277964228477858 +10 7 0.5484685396718783 +10 8 0.4457694780459042 +10 9 0.12212117892712769 +10 10 0.18256051136010312 +10 11 0.24842523488076088 +10 12 0.25716798168788446 +10 13 -0.3465902483886742 +10 14 -0.13293019395215844 +11 0 0.04601652355064776 +11 1 -0.36968147661746065 +11 2 -0.16732004792361893 +11 3 -0.2912997937900014 +11 4 -0.03369177681081332 +11 5 0.19018957197895295 +11 6 0.23009133998498243 +11 7 -0.11553923768309513 +11 8 0.38190143684620126 +11 9 0.16215005116181497 +11 10 -0.32547794051425166 +11 11 -0.22662022042672428 +11 12 -0.22372551387688366 +11 13 -0.03705076708865553 +11 14 0.19088410663030878 +12 0 0.18817027340644504 +12 1 0.05524174557512202 +12 2 -0.17204879594374117 +12 3 -0.3349678397487445 +12 4 -0.12052385478989719 +12 5 -0.2163082059137575 +12 6 0.11204180284208667 +12 7 0.2999229874988556 +12 8 -0.41226162678868444 +12 9 0.4937572709265174 +12 10 0.21143700662761128 +12 11 -0.39806210328181413 +12 12 0.3933966837243871 +12 13 -0.04741715670928051 +12 14 0.1816929756217521 +13 0 -0.13066970431587918 +13 1 -0.004290268334784225 +13 2 -0.19303467199845692 +13 3 -0.05463611420181815 +13 4 -0.22095369307063378 +13 5 0.48321931127669804 +13 6 -0.2037144482571793 +13 7 0.3136941828900344 +13 8 -0.23209812090536375 +13 9 -0.32103142796929496 +13 10 -0.21849469981060637 +13 11 0.12563429398864223 +13 12 0.31695821331902585 +13 13 -0.32432290831107174 +13 14 0.11314967257281108 +14 0 -0.15374891634433144 +14 1 0.44681889464870195 +14 2 -0.24551822286800531 +14 3 -0.1704131586384052 +14 4 -0.03477789310264094 +14 5 -0.34802421353294194 +14 6 0.08430763519305122 +14 7 -0.18169702744632035 +14 8 0.5124340199204626 +14 9 0.24221527330004916 +14 10 -0.21890468421689738 +14 11 -0.3101682979200387 +14 12 0.4613508284794748 +14 13 0.03901683029530863 +14 14 0.367750782490614 +m12= 1,15, 1 +0, 0 -0.03899494735113598 +1, 0 -0.032045389034507175 +2, 0 -0.047979103346550256 +3, 0 0.007653181225586541 +4, 0 0.006743146514958676 +5, 0 0.0615795952237575 +6, 0 0.011209184732101172 +7, 0 0.07897180843339202 +8, 0 0.028361382458616698 +9, 0 -0.03174247760946066 +10, 0 -0.0050778135872588765 +11, 0 0.007196951089071433 +12, 0 -0.1237828895143932 +13, 0 0.019364308909405107 +14, 0 -0.017209106090477 +m12= 15,1, 1 +0 0 0.10813708070304329 +1 0 0.07189615810843265 +2 0 -0.6423506894377067 +3 0 -0.27315866513665366 +4 0 -0.2742195813500668 +5 0 0.4867928667188793 +6 0 0.09677665568188215 +7 0 -0.5025283648929431 +8 0 0.40061847092408254 +9 0 -0.1545539514628746 +10 0 0.33851879512915567 +11 0 -0.14570872390305806 +12 0 0.3961853412710443 +13 0 0.026332555644536425 +14 0 0.12324335980704372 +m12= 1,1, 1 +0, 0 -4967.8818548747695 +test +shape, ignored +dim, 1 ignored +size, 2 ignored +m12= 26, 0, 1 + 0 0 7.215883247182 + 1 0 3.589383707089 + 2 0 3.270522384057 + 3 0 27.045328235166 + 4 0 18.238666114424 + 5 0 13.536325514625 + 6 0 1.000000000000 + 7 0 1.000000000000 + 8 0 16713765.330318709835 + 9 0 51092371.455650143325 + 10 0 710.322072977059 + 11 0 2119.468656507264 + 12 0 23.195806671348 + 13 0 63.691841627551 + 14 0 4.924165883120 + 15 0 12.026592807544 + 16 0 2.084030020227 + 17 0 4.686402506042 + 18 0 1.237215421570 + 19 0 2.603762737630 + 20 0 0.879929118190 + 21 0 1.761278645462 + 22 0 0.695541777522 + 23 0 1.340830873418 + 24 0 0.587323019091 + 25 0 1.097977737028 +m12= 26, 0, 1 + 0 0 -4.280535742674 + 1 0 -8.931177203462 + 2 0 -14.536463819362 + 3 0 -19.685528742090 + 4 0 -36.801026384583 + 5 0 -47.969623632757 + 6 0 -0.000000000000 + 7 0 -0.000000000000 + 8 0 -0.626130103896 + 9 0 -0.644419472616 + 10 0 -1.639594967478 + 11 0 -1.638387035537 + 12 0 -2.971194767638 + 13 0 -2.734377407452 + 14 0 -4.525347693666 + 15 0 -3.739141366746 + 16 0 -5.951506365762 + 17 0 -4.601360894171 + 18 0 -7.280987645415 + 19 0 -5.332942649150 + 20 0 -8.464514955462 + 21 0 -5.949018882549 + 22 0 -9.488962544908 + 23 0 -6.464043478822 + 24 0 -10.362236581735 + 25 0 -6.875218352499 +1 1 +29 0.000000 500.000000 0.800000 diff --git a/data/MatPL/Cu/pwdata/nn_lmps/in.lammps b/data/MatPL/Cu/pwdata/nn_lmps/in.lammps new file mode 100644 index 0000000000000000000000000000000000000000..a90e0a96f43eda556b5a5233dbc1368ffcf33d69 --- /dev/null +++ b/data/MatPL/Cu/pwdata/nn_lmps/in.lammps @@ -0,0 +1,33 @@ +variable NSTEPS equal 1000 +variable THERMO_FREQ equal 10 +variable DUMP_FREQ equal 10 +variable restart equal 0 +variable TEMP equal 300.000000 +variable PRESS equal 1.000000 +variable TAU_T equal 0.100000 +variable TAU_P equal 0.500000 + +units metal +boundary p p p +atom_style atomic + +neighbor 1.0 bin +neigh_modify delay 10 + +box tilt large +if "${restart} > 0" then "read_restart lmps.restart.*" else "read_data lmp.config" +change_box all triclinic + +pair_style matpl +pair_coeff * * 3 1 forcefield.ff 29 + +thermo_style custom step temp pe ke etotal press vol lx ly lz xy xz yz +thermo ${THERMO_FREQ} +dump 1 all custom ${DUMP_FREQ} trajs.dump id type x y z fx fy fz +restart 10000 lmps.restart + +if "${restart} == 0" then "velocity all create ${TEMP} 35826" +fix 1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRESS} ${PRESS} ${TAU_P} + +timestep 0.002000 +run ${NSTEPS} upto diff --git a/data/MatPL/Cu/pwdata/nn_lmps/lmp.config b/data/MatPL/Cu/pwdata/nn_lmps/lmp.config new file mode 100644 index 0000000000000000000000000000000000000000..99d0cd2020e6f71861c86e743b79a70cf8844d74 --- /dev/null +++ b/data/MatPL/Cu/pwdata/nn_lmps/lmp.config @@ -0,0 +1,86 @@ +Created from lammps.lmp +72 atoms +1 atom types + 0.000000000000 10.863786000000 xlo xhi + 0.000000000000 10.863786000000 ylo yhi + 0.000000000000 7.242524000000 zlo zhi + 0.000000000000 0.000000000000 0.000000000000 xy xz yz + +Masses + +1 63.546000000000 # 29 + +Atoms # atomic + +1 1 -0.001560102698 -0.000850769008 0.002936129046 +2 1 1.809318438689 1.814815130031 -0.002666063140 +3 1 1.806555847602 -0.002250202928 1.811103808456 +4 1 0.003238826827 1.807674232462 1.813888445710 +5 1 -0.003422356756 0.001339249787 3.616463266202 +6 1 1.807809727564 1.808150805319 3.619578515722 +7 1 1.813905229073 -0.001819961890 5.428258353523 +8 1 0.002258705988 1.811787244432 5.428027845758 +9 1 -0.001577220145 3.618416546182 0.000600778159 +10 1 1.806186142683 5.427987023580 0.003969776130 +11 1 1.815006311243 3.621568708511 1.814763673936 +12 1 0.002288127015 5.435329093504 1.811917658327 +13 1 0.000792715211 3.622230219746 3.625185116570 +14 1 1.808655873278 5.429853283609 3.624087426118 +15 1 1.814588372822 3.621969529517 5.429638134380 +16 1 -0.003843806383 5.427440464307 5.431875091086 +17 1 -0.000684485892 7.246470665523 -0.002175335327 +18 1 1.808176501265 9.050107387315 -0.001553840556 +19 1 1.812445324278 7.241859142586 1.814400377028 +20 1 -0.002509815545 9.052459455719 1.812787221010 +21 1 -0.001847805251 7.241131936945 3.623416561334 +22 1 1.815025494320 9.054116694176 3.619936653514 +23 1 1.806003142586 7.240925972896 5.435149260273 +24 1 -0.001184175134 9.055365851185 5.428451677796 +25 1 3.623238396302 0.004367975959 0.001678504408 +26 1 5.435579417886 1.807396306522 -0.004771440961 +27 1 5.435266716027 -0.004296712579 1.807373404148 +28 1 3.617377396565 1.812775014840 1.813235121504 +29 1 3.622551129307 -0.000262959246 3.621835777199 +30 1 5.436242800014 1.813035546121 3.619417535601 +31 1 5.435338391215 -0.002529711727 5.428189614728 +32 1 3.622289298901 1.806736972455 5.433530513466 +33 1 3.617848837894 3.616464006019 0.004090186723 +34 1 5.432608030409 5.430028437552 0.002574143551 +35 1 5.434154247211 3.620753313973 1.806451800532 +36 1 3.620555698041 5.432633806550 1.813216947132 +37 1 3.623276862753 3.625099542218 3.618884509795 +38 1 5.428852801685 5.427220115780 3.624741804535 +39 1 5.434701737048 3.624253880485 5.432264682093 +40 1 3.624519168132 5.430799442987 5.434508505982 +41 1 3.625042181222 7.245582700927 0.003947241257 +42 1 5.433944082420 9.053297164489 0.004397844819 +43 1 5.428966711906 7.243574257707 1.812361232318 +44 1 3.622756079781 9.054930903009 1.814974402339 +45 1 3.624145471898 7.239495254280 3.623557810576 +46 1 5.429270807883 9.056223867672 3.618875952167 +47 1 5.428155653992 7.239206242653 5.435304396852 +48 1 3.624991653114 9.053993249477 5.432721703136 +49 1 7.239193214672 0.000864781996 -0.003937866068 +50 1 9.052775938095 1.809695374777 0.002900009075 +51 1 9.051632874115 0.002135987463 1.806706896086 +52 1 7.238373980098 1.810922670219 1.809293789961 +53 1 7.244530179360 0.002165568816 3.619677887516 +54 1 9.052448307765 1.810406565776 3.621555841314 +55 1 9.048525612446 -0.003983602601 5.430197096528 +56 1 7.242775468878 1.814279755610 5.435372008192 +57 1 7.245593108360 3.618016965405 0.001102727346 +58 1 9.057297878738 5.430770357364 0.002067782899 +59 1 9.048512960401 3.618330631370 1.807874215584 +60 1 7.239710857718 5.433931519305 1.807722654427 +61 1 7.238611528901 3.624099815142 3.625616407023 +62 1 9.055196305537 5.431494235251 3.619671123137 +63 1 9.056098285219 3.624907391899 5.432974451601 +64 1 7.240867997175 5.434638480555 5.427718024025 +65 1 7.246054557956 7.242053747769 -0.003314338763 +66 1 9.054072975260 9.053904349306 0.003238007843 +67 1 9.052247359615 7.246065202295 1.809944608434 +68 1 7.239069946670 9.056478864369 1.813009065532 +69 1 7.246741717833 7.239628293933 3.620050884956 +70 1 9.056774218723 9.048847447958 3.620945996454 +71 1 9.051968824354 7.244808273175 5.434466205951 +72 1 7.243305747581 9.056498665101 5.435429887614 diff --git a/data/MatPL/Cu/pwdata/nn_lmps/runcpu_mcloud.job b/data/MatPL/Cu/pwdata/nn_lmps/runcpu_mcloud.job new file mode 100644 index 0000000000000000000000000000000000000000..4e9e47bb104aaba99fda475658153d1570849a80 --- /dev/null +++ b/data/MatPL/Cu/pwdata/nn_lmps/runcpu_mcloud.job @@ -0,0 +1,18 @@ +#!/bin/sh +#SBATCH --job-name=hfo2md +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=4 +#SBATCH --partition=cpu +echo "SLURM_SUBMIT_DIR is $SLURM_SUBMIT_DIR" + +echo "Starting job $SLURM_JOB_ID at " `date` + +echo "Running on nodes: $SLURM_NODELIST" + +module load lammps4matpl/fortran +mpirun -np 4 lmp_mpi -in in.lammps + +end=$(date +%s) +take=$(( end - start )) + + diff --git a/data/MatPL/Cu/pwdata/nn_lmps/runcpu_station.job b/data/MatPL/Cu/pwdata/nn_lmps/runcpu_station.job new file mode 100644 index 0000000000000000000000000000000000000000..59d1eb373d4b72942a07217ae6d55fc87deb005a --- /dev/null +++ b/data/MatPL/Cu/pwdata/nn_lmps/runcpu_station.job @@ -0,0 +1,19 @@ +#!/bin/sh +#SBATCH --job-name=hfo2md +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=4 +#SBATCH --partition=cpu +echo "SLURM_SUBMIT_DIR is $SLURM_SUBMIT_DIR" + +echo "Starting job $SLURM_JOB_ID at " `date` + +echo "Running on nodes: $SLURM_NODELIST" + +source /share/app/MATPL/MatPL-2025.3/matpl-fortran-env.sh + +mpirun -np 4 lmp_mpi -in in.lammps + +end=$(date +%s) +take=$(( end - start )) + + diff --git a/data/MatPL/Cu/pwdata/nn_test.json b/data/MatPL/Cu/pwdata/nn_test.json new file mode 100644 index 0000000000000000000000000000000000000000..f9e44334d93f1816035dd9c3571201297360f4ae --- /dev/null +++ b/data/MatPL/Cu/pwdata/nn_test.json @@ -0,0 +1,6 @@ +{ + "format":"pwmat/movement", + "test_data":["0_300_MOVEMENT", "1_500_MOVEMENT"], + "model_type": "NN", + "model_load_file":"./model_record/nn_model.ckpt" +} diff --git a/data/MatPL/Cu/pwdata/nn_train.json b/data/MatPL/Cu/pwdata/nn_train.json new file mode 100644 index 0000000000000000000000000000000000000000..067b45bf99d0d6860e0b15e9e73bf12a976b123a --- /dev/null +++ b/data/MatPL/Cu/pwdata/nn_train.json @@ -0,0 +1,7 @@ +{ + "format":"pwmat/movement", + "train_data":["0_300_MOVEMENT", "1_500_MOVEMENT"], + "valid_data":["valid_movement"], + "model_type": "NN", + "atom_type":[29] +} diff --git a/data/MatPL/Cu/pwdata/train_mcloud.job b/data/MatPL/Cu/pwdata/train_mcloud.job new file mode 100644 index 0000000000000000000000000000000000000000..0982bc1af54e2d3606ac0252575c22d27a1e2dd3 --- /dev/null +++ b/data/MatPL/Cu/pwdata/train_mcloud.job @@ -0,0 +1,14 @@ +#!/bin/sh +#SBATCH --job-name=nepdemo +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=1 +#SBATCH --gres=gpu:1 +#SBATCH --gpus-per-task=1 +#SBATCH --partition=3080ti,3090 + +source /share/app/MATPL/MatPL-2025.3/env.sh +MATPL train nn_train.json + +MATPL test nn_test.json + + diff --git a/data/MatPL/Cu/pwdata/train_station.job b/data/MatPL/Cu/pwdata/train_station.job new file mode 100644 index 0000000000000000000000000000000000000000..f26b5d3bc86dabaa6ff626c579d85b7f7a6dc4bf --- /dev/null +++ b/data/MatPL/Cu/pwdata/train_station.job @@ -0,0 +1,14 @@ +#!/bin/sh +#SBATCH --job-name=nepdemo +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=1 +#SBATCH --gres=gpu:1 +#SBATCH --gpus-per-task=1 +#SBATCH --partition=gpu + +source /share/app/MATPL/MatPL-2025.3/matpl-env.sh +MATPL train nn_train.json + +MATPL test nn_test.json + + diff --git a/data/MatPL/Cu/pwdata/valid_movement b/data/MatPL/Cu/pwdata/valid_movement new file mode 100644 index 0000000000000000000000000000000000000000..0b28493d4bd48c9839fd3b05f5424489300623a9 --- /dev/null +++ b/data/MatPL/Cu/pwdata/valid_movement @@ -0,0 +1,38200 @@ + 72 atoms,Iteration (fs) = 0.1000000000E+01, Etot,Ep,Ek (eV) = -0.3576772281E+06 -0.3576828045E+06 0.5576424390E+01, SCF = 6 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1000000000E+01 0.59918E+03 0.30000E+03 0.59918E+03 0.10000E+03 0.59918E+03 + TOTAL MOMENTUM + 0.78114E+00 -0.73795E+00 0.32709E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1230339822E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734547E+03 -0.240455E+00 -0.244180E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.240469E+00 0.734396E+03 -0.246855E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.244205E+00 -0.246843E+00 0.734414E+03 + Pressure Internal(Hartree/bohr^3) + -0.4679719258E-02 0.1531957367E-05 0.1555724326E-05 + 0.1531957367E-05 -0.4678760910E-02 0.1572648837E-05 + 0.1555724326E-05 0.1572648837E-05 -0.4678871683E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999856394198265 0.999921687613475 0.000405401355338 1 1 1 + 29 0.166545846787548 0.167051811406380 0.999631887565762 1 1 1 + 29 0.166291553202716 0.999792871202743 0.250065282276738 1 1 1 + 29 0.000298130580507 0.166394499345114 0.250449766643448 1 1 1 + 29 0.999684975683792 0.000123276525053 0.499337422451292 1 1 1 + 29 0.166406971525725 0.166438367372024 0.499767555581744 1 1 1 + 29 0.166968055986435 0.999832474434765 0.749498151959631 1 1 1 + 29 0.000207911494944 0.166773097742491 0.749466324965966 1 1 1 + 29 0.999854818555392 0.333071412321777 0.000082951490220 1 1 1 + 29 0.166257522256327 0.499640459005700 0.000548120535003 1 1 1 + 29 0.167069409434547 0.333361565527093 0.250570612390929 1 1 1 + 29 0.000210619669296 0.500316288769301 0.250177653305269 1 1 1 + 29 0.000072968595902 0.333422456935899 0.500541678090432 1 1 1 + 29 0.166484858342947 0.499812246265630 0.500390116224444 1 1 1 + 29 0.167030938645299 0.333398460676344 0.749688663010325 1 1 1 + 29 0.999646181691831 0.499590148803284 0.749997527255093 1 1 1 + 29 0.999936993798335 0.667029953049807 0.999699644029196 1 1 1 + 29 0.166440732656651 0.833052803812108 0.999785455932829 1 1 1 + 29 0.166833673295620 0.666605467245600 0.250520450747217 1 1 1 + 29 0.999768974136147 0.833269309218634 0.250297716791816 1 1 1 + 29 0.999829911482869 0.666538528736204 0.500297487634696 1 1 1 + 29 0.167071175216413 0.833421856264082 0.499817004888691 1 1 1 + 29 0.166240677291155 0.666519569963577 0.750449602966164 1 1 1 + 29 0.999890997932620 0.833536839844283 0.749524844901575 1 1 1 + 29 0.333515258520518 0.000402067562682 0.000231756830623 1 1 1 + 29 0.500339330863692 0.166368916556518 0.999341190866405 1 1 1 + 29 0.500310546988598 0.999604492155933 0.249550212625921 1 1 1 + 29 0.332975759699740 0.166864020962816 0.250359559941284 1 1 1 + 29 0.333451996321284 0.999975794879812 0.500079223375524 1 1 1 + 29 0.500400394486216 0.166888002591408 0.499745328507102 1 1 1 + 29 0.500317144613802 0.999767142713669 0.749488660959577 1 1 1 + 29 0.333427895109596 0.166308225553718 0.750226097071422 1 1 1 + 29 0.333019155374904 0.332891683066908 0.000564746036474 1 1 1 + 29 0.500065817792178 0.499828369000635 0.000355420783041 1 1 1 + 29 0.500208145411838 0.333286509323050 0.249422963670075 1 1 1 + 29 0.333268318985743 0.500068190458612 0.250357050543737 1 1 1 + 29 0.333518799316640 0.333686575031745 0.499671731815488 1 1 1 + 29 0.499720152963667 0.499569865954669 0.500480468485185 1 1 1 + 29 0.500258541271696 0.333608732764572 0.750051319414763 1 1 1 + 29 0.333633152211591 0.499899339234648 0.750361131834945 1 1 1 + 29 0.333681295012846 0.666948216848790 0.000545009068222 1 1 1 + 29 0.500188799965288 0.833346419424008 0.000607225439522 1 1 1 + 29 0.499730638278995 0.666763341776738 0.250238899079607 1 1 1 + 29 0.333470861795418 0.833496803325221 0.250599708380464 1 1 1 + 29 0.333598753868842 0.666387873829581 0.500316990399451 1 1 1 + 29 0.499758629991660 0.833615819353541 0.499670550234576 1 1 1 + 29 0.499655981256636 0.666361270615324 0.750471023203003 1 1 1 + 29 0.333676643954000 0.833410493310296 0.750114421869479 1 1 1 + 29 0.666360071403444 0.000079602267232 0.999456285396045 1 1 1 + 29 0.833298441086289 0.166580543355442 0.000400414147688 1 1 1 + 29 0.833193223257076 0.000196615384634 0.249458185583660 1 1 1 + 29 0.666284661728238 0.166693514601535 0.249815366847403 1 1 1 + 29 0.666851333352888 0.000199338316898 0.499781276184370 1 1 1 + 29 0.833268283061289 0.166646007733935 0.500040571672791 1 1 1 + 29 0.832907203110052 0.999633313597982 0.749765840821204 1 1 1 + 29 0.666689814110619 0.167002530757735 0.750480358531343 1 1 1 + 29 0.666949174841950 0.333034631334349 0.000152257327149 1 1 1 + 29 0.833714680935198 0.499896661933871 0.000285505840101 1 1 1 + 29 0.832906038502673 0.333063503954303 0.249619361369600 1 1 1 + 29 0.666407719897799 0.500187643543909 0.249598434803481 1 1 1 + 29 0.666306527844043 0.333594551212766 0.500601227834800 1 1 1 + 29 0.833521233346910 0.499963294127050 0.499780342203519 1 1 1 + 29 0.833604259621750 0.333668887798347 0.750149319712458 1 1 1 + 29 0.666514233359840 0.500252718578534 0.749423546822161 1 1 1 + 29 0.666991650788795 0.666623380446679 0.999542377938585 1 1 1 + 29 0.833417831984195 0.833402310143630 0.000447082790896 1 1 1 + 29 0.833249785996762 0.666992630588954 0.249905227574478 1 1 1 + 29 0.666348724714372 0.833639291529551 0.250328347621919 1 1 1 + 29 0.667054903127988 0.666400119988850 0.499832777213563 1 1 1 + 29 0.833666478585145 0.832936827728205 0.499956368312239 1 1 1 + 29 0.833224147120883 0.666876931594077 0.750355291325307 1 1 1 + 29 0.666738625703919 0.833641114166021 0.750488350140587 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000143605801735 -0.000078312386525 0.000405401355338 1 1 1 + 29 0.166545846787548 0.167051811406380 -0.000368112434238 1 1 1 + 29 0.166291553202716 -0.000207128797257 0.250065282276738 1 1 1 + 29 0.000298130580507 0.166394499345114 0.250449766643448 1 1 1 + 29 -0.000315024316208 0.000123276525052 0.499337422451292 1 1 1 + 29 0.166406971525725 0.166438367372024 0.499767555581744 1 1 1 + 29 0.166968055986435 -0.000167525565235 0.749498151959631 1 1 1 + 29 0.000207911494944 0.166773097742491 0.749466324965966 1 1 1 + 29 -0.000145181444608 0.333071412321777 0.000082951490220 1 1 1 + 29 0.166257522256327 0.499640459005700 0.000548120535003 1 1 1 + 29 0.167069409434547 0.333361565527093 0.250570612390929 1 1 1 + 29 0.000210619669296 0.500316288769301 0.250177653305269 1 1 1 + 29 0.000072968595902 0.333422456935899 0.500541678090432 1 1 1 + 29 0.166484858342947 0.499812246265630 0.500390116224444 1 1 1 + 29 0.167030938645299 0.333398460676344 0.749688663010325 1 1 1 + 29 -0.000353818308170 0.499590148803284 0.749997527255093 1 1 1 + 29 -0.000063006201665 0.667029953049807 -0.000300355970804 1 1 1 + 29 0.166440732656651 0.833052803812108 -0.000214544067171 1 1 1 + 29 0.166833673295620 0.666605467245600 0.250520450747217 1 1 1 + 29 -0.000231025863853 0.833269309218634 0.250297716791816 1 1 1 + 29 -0.000170088517131 0.666538528736204 0.500297487634697 1 1 1 + 29 0.167071175216413 0.833421856264082 0.499817004888691 1 1 1 + 29 0.166240677291155 0.666519569963577 0.750449602966164 1 1 1 + 29 -0.000109002067380 0.833536839844283 0.749524844901574 1 1 1 + 29 0.333515258520518 0.000402067562682 0.000231756830623 1 1 1 + 29 0.500339330863692 0.166368916556518 -0.000658809133595 1 1 1 + 29 0.500310546988598 -0.000395507844067 0.249550212625921 1 1 1 + 29 0.332975759699741 0.166864020962816 0.250359559941284 1 1 1 + 29 0.333451996321284 -0.000024205120188 0.500079223375524 1 1 1 + 29 0.500400394486216 0.166888002591408 0.499745328507102 1 1 1 + 29 0.500317144613802 -0.000232857286331 0.749488660959577 1 1 1 + 29 0.333427895109596 0.166308225553718 0.750226097071422 1 1 1 + 29 0.333019155374904 0.332891683066908 0.000564746036474 1 1 1 + 29 0.500065817792178 0.499828369000635 0.000355420783041 1 1 1 + 29 0.500208145411838 0.333286509323050 0.249422963670075 1 1 1 + 29 0.333268318985743 0.500068190458612 0.250357050543737 1 1 1 + 29 0.333518799316640 0.333686575031745 0.499671731815488 1 1 1 + 29 0.499720152963667 0.499569865954669 0.500480468485185 1 1 1 + 29 0.500258541271696 0.333608732764572 0.750051319414763 1 1 1 + 29 0.333633152211591 0.499899339234649 0.750361131834945 1 1 1 + 29 0.333681295012846 0.666948216848790 0.000545009068222 1 1 1 + 29 0.500188799965288 0.833346419424008 0.000607225439522 1 1 1 + 29 0.499730638278995 0.666763341776738 0.250238899079607 1 1 1 + 29 0.333470861795418 0.833496803325221 0.250599708380464 1 1 1 + 29 0.333598753868842 0.666387873829581 0.500316990399451 1 1 1 + 29 0.499758629991660 0.833615819353542 0.499670550234576 1 1 1 + 29 0.499655981256636 0.666361270615324 0.750471023203003 1 1 1 + 29 0.333676643953999 0.833410493310296 0.750114421869479 1 1 1 + 29 0.666360071403444 0.000079602267232 -0.000543714603955 1 1 1 + 29 0.833298441086289 0.166580543355442 0.000400414147688 1 1 1 + 29 0.833193223257076 0.000196615384635 0.249458185583660 1 1 1 + 29 0.666284661728238 0.166693514601535 0.249815366847403 1 1 1 + 29 0.666851333352888 0.000199338316898 0.499781276184370 1 1 1 + 29 0.833268283061289 0.166646007733935 0.500040571672791 1 1 1 + 29 0.832907203110051 -0.000366686402018 0.749765840821204 1 1 1 + 29 0.666689814110619 0.167002530757734 0.750480358531343 1 1 1 + 29 0.666949174841951 0.333034631334349 0.000152257327149 1 1 1 + 29 0.833714680935198 0.499896661933871 0.000285505840101 1 1 1 + 29 0.832906038502673 0.333063503954303 0.249619361369600 1 1 1 + 29 0.666407719897799 0.500187643543909 0.249598434803481 1 1 1 + 29 0.666306527844043 0.333594551212766 0.500601227834800 1 1 1 + 29 0.833521233346911 0.499963294127050 0.499780342203519 1 1 1 + 29 0.833604259621750 0.333668887798347 0.750149319712458 1 1 1 + 29 0.666514233359840 0.500252718578534 0.749423546822161 1 1 1 + 29 0.666991650788795 0.666623380446679 -0.000457622061415 1 1 1 + 29 0.833417831984195 0.833402310143630 0.000447082790896 1 1 1 + 29 0.833249785996762 0.666992630588955 0.249905227574478 1 1 1 + 29 0.666348724714372 0.833639291529552 0.250328347621919 1 1 1 + 29 0.667054903127988 0.666400119988850 0.499832777213563 1 1 1 + 29 0.833666478585145 0.832936827728205 0.499956368312239 1 1 1 + 29 0.833224147120882 0.666876931594077 0.750355291325307 1 1 1 + 29 0.666738625703919 0.833641114166021 0.750488350140587 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.018471657903432 -0.012960423864921 0.049977022608987 + 29 0.003785150242277 0.040763960980870 -0.019945228833051 + 29 -0.044442268175224 -0.007492002980680 0.020465254487626 + 29 0.026974056114643 -0.049315283489879 0.024436072495376 + 29 -0.009773549300369 0.024283891518771 -0.043670760410091 + 29 -0.042308308073753 -0.021655852319463 -0.024180807182066 + 29 0.031077445310042 -0.009120931779607 -0.032389549262078 + 29 0.029429025554305 0.029741533538547 -0.031506958151455 + 29 -0.020400029729028 0.002784530164484 -0.017564090966719 + 29 -0.038915413859288 -0.030827631076988 0.028429505912919 + 29 0.054659734432207 0.004245652105544 0.009837995168460 + 29 0.024587564650311 0.033893038833165 0.001147083688062 + 29 0.013571127715042 0.017361480723275 0.057076992474799 + 29 -0.022543948159481 -0.027365714375262 -0.001295562377027 + 29 0.008006507777903 0.010737861162336 -0.013227234358049 + 29 -0.030495470476601 -0.039430727021714 -0.017707758032084 + 29 0.000688855765167 0.024359890567347 -0.023221396127070 + 29 -0.034288834642490 -0.029560973520101 -0.019600044040718 + 29 0.007227653974279 -0.015294788841982 0.017241293176751 + 29 -0.027271145865979 0.011248160127066 0.005353251563155 + 29 -0.022882810621300 -0.010992735421549 0.003021354859704 + 29 0.029976685696077 0.026063050098044 -0.021900289255757 + 29 -0.048283384247833 0.000565281637497 0.019478805523320 + 29 -0.011312646032807 -0.003292195960152 -0.011574899163943 + 29 0.026322390181067 0.040731001094694 -0.000355622104679 + 29 0.041222621186864 -0.032151034904258 -0.035233670784827 + 29 0.037169588376404 -0.065057470341802 -0.027944571825454 + 29 -0.044674575940602 0.036498439523162 0.010112760706909 + 29 -0.003342203144935 -0.027812497530044 0.019914727020023 + 29 0.040760166986487 0.011592811457977 -0.013438100035101 + 29 0.018461650053306 -0.020851145875258 -0.011090403655241 + 29 -0.009292458396816 -0.042699644993778 0.038640435796310 + 29 -0.036497858443339 -0.026365134462122 0.033526181682698 + 29 0.004640916180041 -0.006185134723593 0.011769065739854 + 29 0.020117795385691 0.005570128049213 -0.017465783862454 + 29 -0.004965978302049 0.004641411858292 0.022033930718723 + 29 0.005354272132084 0.053781280229922 -0.033418712154439 + 29 -0.030918407343305 -0.046920176028687 0.044437822804580 + 29 0.038880214455528 0.037602053321504 -0.029956848130640 + 29 0.048007096123019 -0.004216995630591 -0.024322990231034 + 29 0.050770497885867 0.024224316676031 0.016982708219107 + 29 0.012837937398813 0.010280569574841 0.037644883894329 + 29 -0.040312499739394 0.011555988282471 -0.004898289913475 + 29 0.027144610961578 0.005556703591356 0.039230146911986 + 29 0.033983105894168 -0.017084860795584 -0.010859931101581 + 29 -0.044665341789431 0.047200788035031 -0.039435927583489 + 29 -0.050961108924759 -0.045068081534034 0.024798879312411 + 29 0.023506694491619 0.017095011408380 -0.011798075283820 + 29 -0.039393675004868 0.005422867050941 -0.029508022695967 + 29 -0.012350710930285 0.006404307924606 0.039956375341697 + 29 0.016976256412892 0.015361767870504 -0.028871489306338 + 29 -0.028275687637260 0.006043997466127 -0.010150611503012 + 29 -0.002862647635594 0.013867677760617 -0.008813282800661 + 29 0.016681409418869 -0.026441608177025 0.001230336428358 + 29 -0.038858801659295 -0.043734894953103 -0.014540800221050 + 29 -0.022412693389067 0.016610557331000 0.035726471550461 + 29 0.009225116895470 -0.039103165911330 0.026780855329852 + 29 0.035842830241494 -0.016660619181871 0.007199844528084 + 29 -0.036239558385861 -0.017057950459418 -0.048457102333661 + 29 -0.024131810727177 0.012719331484594 -0.024576631891079 + 29 -0.050204717039755 0.017123212680713 0.043850788313680 + 29 0.025176325759874 0.002158723963184 0.010651355113499 + 29 0.040401622137042 0.036510723122221 0.003429234505807 + 29 -0.032932212735756 0.018564507794465 -0.049229903055020 + 29 0.027647103603906 -0.010375891235396 -0.035084341057268 + 29 0.021256738270810 -0.006415645870420 0.017265889508149 + 29 0.000768277600641 0.027333985476928 0.005183698995362 + 29 -0.043745452851259 0.035178847449491 0.012513214518150 + 29 0.051724960335473 -0.037203011603299 -0.016421641447038 + 29 0.050653710103258 -0.034772794859077 0.005335094142859 + 29 -0.011000331793801 0.017275684602558 0.012536074078033 + 29 0.018014529539251 0.052305789270276 0.046760600498551 + Velocity (bohr/fs) + 29 -0.002945516815701 -0.001605861071812 0.005541309878130 + 29 -0.002480924439616 0.007901011678026 -0.005035267751374 + 29 -0.007694546107722 -0.004251192430061 0.000890542471171 + 29 0.006116625873071 -0.005580405917787 0.006152174570940 + 29 -0.006465914823333 0.002527331454743 -0.009062027460255 + 29 -0.005325362531752 -0.004683781863551 -0.003177855154324 + 29 0.006182937728042 -0.003437921008957 -0.006863839680200 + 29 0.004264113719198 0.002180718473165 -0.007299562846477 + 29 -0.002977587451170 -0.005377527891591 0.001137825991187 + 29 -0.008393980054594 -0.007376803041714 0.007497711063111 + 29 0.008260298270413 0.000578985996741 0.007808210509947 + 29 0.004320405975576 0.006488413244001 0.002431267290400 + 29 0.001496067679699 0.001827179413924 0.007405427401040 + 29 -0.003729214336744 -0.003850579366533 0.005339467417490 + 29 0.007477202159411 0.001335496527068 -0.004259180843537 + 29 -0.007259366350668 -0.008408416146629 -0.000031302523299 + 29 -0.001293589697561 0.007454622181341 -0.004107456572469 + 29 -0.004633411189020 -0.005754912378976 -0.002933521198320 + 29 0.003427539074676 -0.001254204184825 0.007120616746404 + 29 -0.004738951587431 -0.001316001894613 0.004073899177597 + 29 -0.003488563005847 -0.002629040872034 0.004071097387084 + 29 0.008300090151695 0.001813599514588 -0.002501399983084 + 29 -0.008738456155057 -0.003019914671228 0.006150645608052 + 29 -0.002236143733297 0.004178375560340 -0.006501495897609 + 29 0.003731071425447 0.008248434865201 0.003171964650252 + 29 0.006960406240565 -0.006108072274788 -0.009011661889197 + 29 0.006370066830601 -0.008110276631027 -0.006151954956187 + 29 -0.007334427411838 0.004046364648648 0.004919625626540 + 29 0.002436580822523 -0.000492930873741 0.001081424722500 + 29 0.008214083123415 0.004542270469644 -0.003483604683905 + 29 0.006508197216047 -0.004777470958891 -0.006996792831863 + 29 0.001942646709098 -0.007352519743404 0.003088908478867 + 29 -0.006444705479055 -0.009063112130381 0.007724522919444 + 29 0.001350545841913 -0.003522625028516 0.004862737886129 + 29 0.004270251758114 -0.000962076379785 -0.007895036713362 + 29 -0.001334004820342 0.001399255616694 0.004883570786212 + 29 0.003806770646722 0.007244188133456 -0.004488010981802 + 29 -0.005740706515042 -0.008823740050631 0.006569502328412 + 29 0.005302165880574 0.005648440195884 0.000706675081112 + 29 0.006148268446870 -0.002065918272174 0.004946079450512 + 29 0.007136223499756 0.005776631735167 0.007456768524802 + 29 0.003874142256333 0.000267177066921 0.008305321577180 + 29 -0.005524099681835 0.001983041556663 0.003270367940399 + 29 0.002819507336945 0.003355173134665 0.008202212771520 + 29 0.005444096842931 -0.005721048865244 0.004340011229776 + 29 -0.004948817096321 0.005792547822934 -0.004503319303393 + 29 -0.007055249323173 -0.006263187110984 0.006443048017821 + 29 0.007044650579391 0.001581609430985 0.001567714561230 + 29 -0.006288620498682 0.001633423146866 -0.007437255058512 + 29 -0.000714551299758 -0.001768994219463 0.005474490623949 + 29 -0.002878836520173 0.004034227456809 -0.007411339675208 + 29 -0.007838344502896 0.000550309731865 -0.002525504501689 + 29 0.003791540228863 0.004090342460816 -0.002992274360898 + 29 -0.001337847948032 -0.000420325813519 0.000555103099055 + 29 -0.008742699772187 -0.007521643539235 -0.003202707021169 + 29 0.000478422708098 0.006892765784074 0.006569247220029 + 29 0.005798450772885 -0.006126616761082 0.002080010595237 + 29 0.007823764049101 -0.002119096925343 0.003906510450016 + 29 -0.008766984439056 -0.005537036680960 -0.005202615699331 + 29 -0.005312606434282 0.003850418426483 -0.005492450757966 + 29 -0.007386296305173 0.005360236860049 0.008222345717136 + 29 0.003853896521821 -0.000753865861938 -0.003007849652534 + 29 0.005556206815047 0.006883554353990 0.002043155373532 + 29 -0.003124667232223 0.005185543000043 -0.007882498471160 + 29 0.006667821245418 -0.000887159369275 -0.006258159220145 + 29 0.001731672268939 0.001416985379648 0.006116470987543 + 29 -0.001715301961847 0.006687981052481 -0.001297835747772 + 29 -0.006520938940241 0.006276146455144 0.004492097372342 + 29 0.007962910919592 -0.005466754132281 -0.002286319830817 + 29 0.006832065213429 -0.008135104990689 -0.000597925548376 + 29 -0.002239968953201 0.004314172255911 0.004860856039672 + 29 0.001474704390821 0.006311107322798 0.006677040478777 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459009E+06 + 29 0.1661493442E+03 -0.1678390335E+04 0.1899889379E+02 + 29 0.1661535578E+03 -0.1678424867E+04 0.1899902123E+02 + 29 0.1661553266E+03 -0.1678518187E+04 0.1900011310E+02 + 29 0.1661539446E+03 -0.1678406711E+04 0.1899981071E+02 + 29 0.1661567105E+03 -0.1678484074E+04 0.1900037898E+02 + 29 0.1661577874E+03 -0.1678567151E+04 0.1900083121E+02 + 29 0.1661517821E+03 -0.1678460839E+04 0.1899885255E+02 + 29 0.1661492906E+03 -0.1678343291E+04 0.1899841620E+02 + 29 0.1661531802E+03 -0.1678423215E+04 0.1899941014E+02 + 29 0.1661500543E+03 -0.1678452653E+04 0.1899877062E+02 + 29 0.1661578782E+03 -0.1678521436E+04 0.1900066294E+02 + 29 0.1661510248E+03 -0.1678387883E+04 0.1899912833E+02 + 29 0.1661546247E+03 -0.1678462220E+04 0.1900018168E+02 + 29 0.1661572322E+03 -0.1678587512E+04 0.1900099360E+02 + 29 0.1661559401E+03 -0.1678512405E+04 0.1900000402E+02 + 29 0.1661558933E+03 -0.1678428482E+04 0.1899990377E+02 + 29 0.1661540481E+03 -0.1678444769E+04 0.1899957735E+02 + 29 0.1661513603E+03 -0.1678537586E+04 0.1899923363E+02 + 29 0.1661531290E+03 -0.1678513980E+04 0.1899968232E+02 + 29 0.1661574538E+03 -0.1678538104E+04 0.1900086560E+02 + 29 0.1661566253E+03 -0.1678567319E+04 0.1900079118E+02 + 29 0.1661538729E+03 -0.1678510953E+04 0.1899977617E+02 + 29 0.1661514952E+03 -0.1678585062E+04 0.1899940985E+02 + 29 0.1661515030E+03 -0.1678365898E+04 0.1899905260E+02 + 29 0.1661494664E+03 -0.1678407646E+04 0.1899869384E+02 + 29 0.1661541580E+03 -0.1678415272E+04 0.1900026495E+02 + 29 0.1661567625E+03 -0.1678483132E+04 0.1900100859E+02 + 29 0.1661510040E+03 -0.1678418156E+04 0.1899946361E+02 + 29 0.1661571963E+03 -0.1678573762E+04 0.1900088221E+02 + 29 0.1661501913E+03 -0.1678428114E+04 0.1899976108E+02 + 29 0.1661570828E+03 -0.1678506294E+04 0.1900065439E+02 + 29 0.1661495883E+03 -0.1678391057E+04 0.1899893036E+02 + 29 0.1661521519E+03 -0.1678411989E+04 0.1899939668E+02 + 29 0.1661531298E+03 -0.1678451679E+04 0.1899979283E+02 + 29 0.1661554190E+03 -0.1678490695E+04 0.1900068256E+02 + 29 0.1661572661E+03 -0.1678550962E+04 0.1900074392E+02 + 29 0.1661569464E+03 -0.1678560425E+04 0.1900089328E+02 + 29 0.1661582609E+03 -0.1678450687E+04 0.1900042268E+02 + 29 0.1661559363E+03 -0.1678493232E+04 0.1900059179E+02 + 29 0.1661511387E+03 -0.1678378520E+04 0.1899899923E+02 + 29 0.1661513755E+03 -0.1678425871E+04 0.1899875165E+02 + 29 0.1661564312E+03 -0.1678472122E+04 0.1900037833E+02 + 29 0.1661549427E+03 -0.1678506084E+04 0.1900025938E+02 + 29 0.1661561851E+03 -0.1678485776E+04 0.1900025733E+02 + 29 0.1661554185E+03 -0.1678519657E+04 0.1900009428E+02 + 29 0.1661541804E+03 -0.1678459050E+04 0.1900008929E+02 + 29 0.1661502955E+03 -0.1678360359E+04 0.1899883153E+02 + 29 0.1661509404E+03 -0.1678385918E+04 0.1899857990E+02 + 29 0.1661604114E+03 -0.1678580355E+04 0.1900213218E+02 + 29 0.1661546000E+03 -0.1678482318E+04 0.1900038214E+02 + 29 0.1661570078E+03 -0.1678552768E+04 0.1900132509E+02 + 29 0.1661585883E+03 -0.1678539907E+04 0.1900141194E+02 + 29 0.1661566837E+03 -0.1678593486E+04 0.1900129002E+02 + 29 0.1661513551E+03 -0.1678458086E+04 0.1899988242E+02 + 29 0.1661500641E+03 -0.1678374899E+04 0.1899938865E+02 + 29 0.1661564362E+03 -0.1678500984E+04 0.1900084596E+02 + 29 0.1661575419E+03 -0.1678523414E+04 0.1900094316E+02 + 29 0.1661517714E+03 -0.1678402541E+04 0.1899952777E+02 + 29 0.1661492068E+03 -0.1678337014E+04 0.1899875385E+02 + 29 0.1661503140E+03 -0.1678368597E+04 0.1899915420E+02 + 29 0.1661536656E+03 -0.1678414387E+04 0.1899988293E+02 + 29 0.1661536781E+03 -0.1678446912E+04 0.1899986444E+02 + 29 0.1661549509E+03 -0.1678456435E+04 0.1900015751E+02 + 29 0.1661544600E+03 -0.1678439583E+04 0.1899975760E+02 + 29 0.1661531683E+03 -0.1678482640E+04 0.1899988639E+02 + 29 0.1661590494E+03 -0.1678599588E+04 0.1900150266E+02 + 29 0.1661561356E+03 -0.1678508326E+04 0.1900069984E+02 + 29 0.1661542479E+03 -0.1678478760E+04 0.1900061451E+02 + 29 0.1661488236E+03 -0.1678402367E+04 0.1899902703E+02 + 29 0.1661558053E+03 -0.1678492126E+04 0.1900075025E+02 + 29 0.1661577352E+03 -0.1678554251E+04 0.1900075575E+02 + 29 0.1661520810E+03 -0.1678443424E+04 0.1899984367E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2000000000E+01, Etot,Ep,Ek (eV) = -0.3576773629E+06 -0.3576827850E+06 0.5422068893E+01, SCF = 4 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2000000000E+01 0.58260E+03 0.30000E+03 0.59089E+03 0.10000E+03 0.11818E+04 + TOTAL MOMENTUM + 0.77192E+00 -0.72890E+00 0.32318E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2392474976E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733467E+03 -0.250831E+00 -0.234147E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.250814E+00 0.733428E+03 -0.242704E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.234152E+00 -0.242715E+00 0.733435E+03 + Pressure Internal(Hartree/bohr^3) + -0.4672839059E-02 0.1597965426E-05 0.1491744144E-05 + 0.1597965426E-05 -0.4672590095E-02 0.1546277052E-05 + 0.1491744144E-05 0.1546277052E-05 -0.4672635574E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999713929187363 0.999844037562662 0.000807264286251 1 1 1 + 29 0.166425717416006 0.167434018874715 0.999266456502742 1 1 1 + 29 0.165919366551048 0.999587120987848 0.250129735233758 1 1 1 + 29 0.000594051313773 0.166124693439335 0.250896255745145 1 1 1 + 29 0.999372025480183 0.000245456335271 0.498679833597005 1 1 1 + 29 0.166149463445166 0.166211774243104 0.499537046469267 1 1 1 + 29 0.167267158238095 0.999666106521079 0.749000068077361 1 1 1 + 29 0.000414133937490 0.166878459688322 0.748936591434010 1 1 1 + 29 0.999710814463080 0.332811063772111 0.000165759776453 1 1 1 + 29 0.165851436999093 0.499283559330044 0.001092275022151 1 1 1 + 29 0.167468913059296 0.333389564889279 0.251137508932516 1 1 1 + 29 0.000419601083846 0.500630159583386 0.250354189766867 1 1 1 + 29 0.000145299220364 0.333510790374491 0.501078831033954 1 1 1 + 29 0.166304482560590 0.499626028830446 0.500777859648447 1 1 1 + 29 0.167392858174920 0.333463037762028 0.749379517720667 1 1 1 + 29 0.999294964869969 0.499183368287957 0.749995439813025 1 1 1 + 29 0.999874365593831 0.667390665190435 0.999401621083966 1 1 1 + 29 0.166216666280969 0.832774411906331 0.999572641316143 1 1 1 + 29 0.166999551844641 0.666544857411506 0.251037339495872 1 1 1 + 29 0.999539749450949 0.833205522237366 0.250593490236820 1 1 1 + 29 0.999661188132181 0.666411332236482 0.500593082068811 1 1 1 + 29 0.167472777676790 0.833509471484434 0.499635593223194 1 1 1 + 29 0.165817981220648 0.666373370278574 0.750896033004103 1 1 1 + 29 0.999782824035650 0.833739140315896 0.749052854729157 1 1 1 + 29 0.333695697801264 0.000801094209443 0.000462095395442 1 1 1 + 29 0.500675999898867 0.166073446085137 0.998687170910324 1 1 1 + 29 0.500618665690540 0.999212323822365 0.249103776248581 1 1 1 + 29 0.332621008216148 0.167059652650680 0.250716696621805 1 1 1 + 29 0.333569975898488 0.999952126182111 0.500157543175881 1 1 1 + 29 0.500797757942395 0.167107815397689 0.499492504532216 1 1 1 + 29 0.500632081017658 0.999536008420568 0.748980699311953 1 1 1 + 29 0.333522004645205 0.165952584409274 0.750449995678518 1 1 1 + 29 0.332707418680680 0.332453117053690 0.001125317229741 1 1 1 + 29 0.500131166029826 0.499657880002873 0.000708409151484 1 1 1 + 29 0.500414730068454 0.333239895750055 0.248849842128033 1 1 1 + 29 0.333203773779653 0.500135896759856 0.250711444111914 1 1 1 + 29 0.333703049766675 0.334036894343139 0.499346181487483 1 1 1 + 29 0.499442458257540 0.499143031717446 0.500957052524548 1 1 1 + 29 0.500514950345593 0.333881914101019 0.750102949224554 1 1 1 + 29 0.333930457797384 0.499799356460702 0.750720550444782 1 1 1 + 29 0.334026408736561 0.667227697493908 0.001086310466894 1 1 1 + 29 0.500376259615166 0.833359281771062 0.001209928634663 1 1 1 + 29 0.499463495276398 0.666859261157238 0.250476430897973 1 1 1 + 29 0.333607166010110 0.833659190276018 0.251194907627313 1 1 1 + 29 0.333862068120604 0.666111034090301 0.500632257741361 1 1 1 + 29 0.499519367154588 0.833895909942345 0.499343951353892 1 1 1 + 29 0.499314788869484 0.666058381215365 0.750938630517653 1 1 1 + 29 0.334017515105533 0.833486940432707 0.750228386429229 1 1 1 + 29 0.666055911105587 0.000158639286835 0.998916532276931 1 1 1 + 29 0.833263935572341 0.166494860615439 0.000797529981778 1 1 1 + 29 0.833053738560909 0.000391807210463 0.248920307659262 1 1 1 + 29 0.665905400742554 0.166720113162826 0.249632081649679 1 1 1 + 29 0.667034903911016 0.000397257141936 0.499564082089011 1 1 1 + 29 0.833203400532196 0.166625844307269 0.500080868046890 1 1 1 + 29 0.832484235743354 0.999269492311785 0.749533426021216 1 1 1 + 29 0.666713131440910 0.167336097273764 0.750957015360071 1 1 1 + 29 0.667229816575293 0.332738311696655 0.000303018294499 1 1 1 + 29 0.834093183192786 0.499794191709835 0.000569104857790 1 1 1 + 29 0.832481877198209 0.332795572158295 0.249242077064534 1 1 1 + 29 0.666150702326964 0.500373955538935 0.249199853565599 1 1 1 + 29 0.665949304004143 0.333853923575876 0.501197840617586 1 1 1 + 29 0.833707626667175 0.499926783979438 0.499561813062921 1 1 1 + 29 0.833872956325572 0.334001869318733 0.750297649184144 1 1 1 + 29 0.666363196630917 0.500503623843558 0.748851668713329 1 1 1 + 29 0.667314250490670 0.666580505080566 0.999088304291367 1 1 1 + 29 0.833501514648603 0.833470952020793 0.000891054406761 1 1 1 + 29 0.833166741913957 0.667316208426323 0.249810929821353 1 1 1 + 29 0.666033348163487 0.833942877405905 0.250654413822509 1 1 1 + 29 0.667440030575698 0.666135731386382 0.499666926342876 1 1 1 + 29 0.833996868654604 0.832543245806366 0.499912893530292 1 1 1 + 29 0.833115785860411 0.667085662327295 0.750708135001964 1 1 1 + 29 0.666809891068651 0.833946272831716 0.750972718803842 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000286070812637 -0.000155962437338 0.000807264286251 1 1 1 + 29 0.166425717416006 0.167434018874715 -0.000733543497258 1 1 1 + 29 0.165919366551048 -0.000412879012152 0.250129735233758 1 1 1 + 29 0.000594051313773 0.166124693439335 0.250896255745145 1 1 1 + 29 -0.000627974519817 0.000245456335271 0.498679833597005 1 1 1 + 29 0.166149463445166 0.166211774243104 0.499537046469267 1 1 1 + 29 0.167267158238095 -0.000333893478921 0.749000068077361 1 1 1 + 29 0.000414133937490 0.166878459688322 0.748936591434010 1 1 1 + 29 -0.000289185536920 0.332811063772111 0.000165759776453 1 1 1 + 29 0.165851436999093 0.499283559330044 0.001092275022151 1 1 1 + 29 0.167468913059296 0.333389564889279 0.251137508932516 1 1 1 + 29 0.000419601083846 0.500630159583386 0.250354189766867 1 1 1 + 29 0.000145299220364 0.333510790374491 0.501078831033954 1 1 1 + 29 0.166304482560590 0.499626028830446 0.500777859648447 1 1 1 + 29 0.167392858174919 0.333463037762028 0.749379517720667 1 1 1 + 29 -0.000705035130031 0.499183368287957 0.749995439813025 1 1 1 + 29 -0.000125634406169 0.667390665190435 -0.000598378916034 1 1 1 + 29 0.166216666280969 0.832774411906331 -0.000427358683858 1 1 1 + 29 0.166999551844641 0.666544857411506 0.251037339495873 1 1 1 + 29 -0.000460250549051 0.833205522237366 0.250593490236820 1 1 1 + 29 -0.000338811867819 0.666411332236482 0.500593082068811 1 1 1 + 29 0.167472777676790 0.833509471484434 0.499635593223194 1 1 1 + 29 0.165817981220647 0.666373370278574 0.750896033004103 1 1 1 + 29 -0.000217175964350 0.833739140315896 0.749052854729157 1 1 1 + 29 0.333695697801264 0.000801094209443 0.000462095395442 1 1 1 + 29 0.500675999898867 0.166073446085138 -0.001312829089676 1 1 1 + 29 0.500618665690540 -0.000787676177635 0.249103776248581 1 1 1 + 29 0.332621008216148 0.167059652650680 0.250716696621805 1 1 1 + 29 0.333569975898488 -0.000047873817889 0.500157543175881 1 1 1 + 29 0.500797757942396 0.167107815397689 0.499492504532217 1 1 1 + 29 0.500632081017658 -0.000463991579432 0.748980699311953 1 1 1 + 29 0.333522004645205 0.165952584409274 0.750449995678518 1 1 1 + 29 0.332707418680680 0.332453117053690 0.001125317229741 1 1 1 + 29 0.500131166029826 0.499657880002873 0.000708409151483 1 1 1 + 29 0.500414730068454 0.333239895750055 0.248849842128033 1 1 1 + 29 0.333203773779653 0.500135896759856 0.250711444111914 1 1 1 + 29 0.333703049766675 0.334036894343139 0.499346181487483 1 1 1 + 29 0.499442458257540 0.499143031717446 0.500957052524549 1 1 1 + 29 0.500514950345592 0.333881914101019 0.750102949224554 1 1 1 + 29 0.333930457797384 0.499799356460702 0.750720550444781 1 1 1 + 29 0.334026408736561 0.667227697493908 0.001086310466894 1 1 1 + 29 0.500376259615166 0.833359281771062 0.001209928634663 1 1 1 + 29 0.499463495276398 0.666859261157238 0.250476430897973 1 1 1 + 29 0.333607166010110 0.833659190276018 0.251194907627313 1 1 1 + 29 0.333862068120604 0.666111034090301 0.500632257741361 1 1 1 + 29 0.499519367154588 0.833895909942345 0.499343951353891 1 1 1 + 29 0.499314788869485 0.666058381215365 0.750938630517653 1 1 1 + 29 0.334017515105533 0.833486940432707 0.750228386429229 1 1 1 + 29 0.666055911105587 0.000158639286835 -0.001083467723069 1 1 1 + 29 0.833263935572341 0.166494860615439 0.000797529981778 1 1 1 + 29 0.833053738560909 0.000391807210463 0.248920307659262 1 1 1 + 29 0.665905400742554 0.166720113162826 0.249632081649679 1 1 1 + 29 0.667034903911016 0.000397257141936 0.499564082089011 1 1 1 + 29 0.833203400532196 0.166625844307269 0.500080868046890 1 1 1 + 29 0.832484235743354 -0.000730507688215 0.749533426021216 1 1 1 + 29 0.666713131440910 0.167336097273764 0.750957015360071 1 1 1 + 29 0.667229816575293 0.332738311696655 0.000303018294499 1 1 1 + 29 0.834093183192786 0.499794191709836 0.000569104857790 1 1 1 + 29 0.832481877198209 0.332795572158295 0.249242077064534 1 1 1 + 29 0.666150702326964 0.500373955538935 0.249199853565599 1 1 1 + 29 0.665949304004143 0.333853923575876 0.501197840617586 1 1 1 + 29 0.833707626667175 0.499926783979438 0.499561813062921 1 1 1 + 29 0.833872956325573 0.334001869318733 0.750297649184144 1 1 1 + 29 0.666363196630917 0.500503623843558 0.748851668713329 1 1 1 + 29 0.667314250490670 0.666580505080567 -0.000911695708633 1 1 1 + 29 0.833501514648603 0.833470952020794 0.000891054406761 1 1 1 + 29 0.833166741913957 0.667316208426323 0.249810929821353 1 1 1 + 29 0.666033348163487 0.833942877405905 0.250654413822509 1 1 1 + 29 0.667440030575698 0.666135731386382 0.499666926342876 1 1 1 + 29 0.833996868654604 0.832543245806366 0.499912893530292 1 1 1 + 29 0.833115785860411 0.667085662327295 0.750708135001964 1 1 1 + 29 0.666809891068651 0.833946272831715 0.750972718803841 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.032745471844462 -0.021585509728783 0.087751847490028 + 29 0.015887929185859 0.070155223669343 -0.028352232938592 + 29 -0.069255336163997 -0.005581672405312 0.038734767940571 + 29 0.041411931913400 -0.083225159625912 0.038003458286949 + 29 -0.006758439512515 0.042699264862884 -0.069647522140219 + 29 -0.068389446485608 -0.027525874833233 -0.042046706011067 + 29 0.052482521455481 -0.010972248007314 -0.051766019604485 + 29 0.048570943117334 0.056867788401313 -0.047959766742300 + 29 -0.034221514379471 0.010526967387309 -0.036536699371414 + 29 -0.055387568808775 -0.046391577398145 0.042095325011609 + 29 0.095088173771554 0.003952264235595 0.004482162676304 + 29 0.040121494257321 0.053678178766314 -0.002168322730666 + 29 0.023676079964161 0.025755388102461 0.096840815130715 + 29 -0.032073817911654 -0.046920497111982 -0.013363637034642 + 29 0.004099320815595 0.015907534164527 -0.018972831616049 + 29 -0.047023549471367 -0.061107063927532 -0.035440150955962 + 29 0.002633942753313 0.038309543941172 -0.037975693336310 + 29 -0.054690397379778 -0.051544953619661 -0.031615460772511 + 29 0.010671113718401 -0.025124452939267 0.021056692132111 + 29 -0.045304294516408 0.021958273296357 0.003760693170170 + 29 -0.038710150613043 -0.011580787699635 -0.001873234744995 + 29 0.046080998459196 0.043543029527412 -0.039394688033794 + 29 -0.075526874074422 0.008486502042924 0.026677231207147 + 29 -0.019867823077854 -0.017834356846752 -0.011485034139794 + 29 0.041989760549191 0.064963511653183 -0.005759595494962 + 29 0.067996567330991 -0.047061678483698 -0.050261808819459 + 29 0.061239366207948 -0.111234427318811 -0.044177903974924 + 29 -0.074047524956817 0.066414788299960 0.009210866503591 + 29 -0.014853696803718 -0.052583228374648 0.035685257930910 + 29 0.063923437996452 0.019160182377046 -0.020106760509892 + 29 0.025334401844329 -0.031095481567623 -0.007511585893323 + 29 -0.022457709854624 -0.065463719209892 0.068040507434683 + 29 -0.062037555077362 -0.040269098158895 0.052462501862888 + 29 0.007734167099858 -0.006426170292176 0.013648153808070 + 29 0.030795438987731 0.009095069906830 -0.018532240195781 + 29 -0.010450217854063 0.005725724933804 0.035027075718237 + 29 -0.000444223060543 0.086291989152495 -0.056945811248303 + 29 -0.049086095378338 -0.075778106381534 0.073577520154815 + 29 0.065672936847661 0.058888491346787 -0.060488112457617 + 29 0.079391609457410 -0.004319704641394 -0.058043894652455 + 29 0.081852481629456 0.039567802342091 0.020140063493333 + 29 0.019784231620816 0.016415012101596 0.059507385087601 + 29 -0.067282155426649 0.023003175824572 -0.016285777874326 + 29 0.045549543069667 0.001680680438153 0.061874592403714 + 29 0.051529726487751 -0.019083523449628 -0.030209727635032 + 29 -0.076359957999298 0.075263380778809 -0.068568684971448 + 29 -0.083916352042976 -0.071520490339570 0.034824540693501 + 29 0.030742489868212 0.027439990851744 -0.026841663109353 + 29 -0.059906066294992 0.008840192281976 -0.042199019017412 + 29 -0.028002017424552 0.018742668292906 0.067180591731359 + 29 0.034228515157090 0.021343549030649 -0.042705247652538 + 29 -0.037249552923663 0.012543769289495 -0.014971851247355 + 29 -0.007147848304982 0.019823253433365 -0.010924215661249 + 29 0.030775995379387 -0.047030578050903 -0.000256167297729 + 29 -0.064691164940940 -0.071149108522034 -0.021024671321353 + 29 -0.042417958470289 0.021252048528650 0.058866418087353 + 29 0.011552118221755 -0.070100550923490 0.046719497304176 + 29 0.049594126246092 -0.028233417970645 0.005198605186900 + 29 -0.057759529403712 -0.026636124906320 -0.084419469815494 + 29 -0.034915892692225 0.017170928715901 -0.036101523688302 + 29 -0.080890948728548 0.018340482508656 0.068872422977710 + 29 0.037733716540530 0.006586190577105 0.026792996347097 + 29 0.064953697214352 0.056127033381507 0.003928938105602 + 29 -0.054958250104746 0.025008404233141 -0.080445071178734 + 29 0.046103561013111 -0.013393503543792 -0.056252495104983 + 29 0.033890057473034 -0.018717347522942 0.023187649328719 + 29 0.001762664405286 0.045116747916930 0.012244703964803 + 29 -0.071017253056394 0.055285448757931 0.014074803319173 + 29 0.089258577938575 -0.057424293056820 -0.026317358078187 + 29 0.082351491278170 -0.055992566315141 0.010331595654307 + 29 -0.020227076549423 0.028137844769345 0.015239254691511 + 29 0.034578003801795 0.087837508076327 0.077417095643520 + Velocity (bohr/fs) + 29 -0.002902195650628 -0.001581298538391 0.005453911495154 + 29 -0.002453392379460 0.007788581150281 -0.004966809053198 + 29 -0.007584244111728 -0.004197343978694 0.000871211637384 + 29 0.006032079786339 -0.005493269261390 0.006068041673200 + 29 -0.006384491251921 0.002486875910184 -0.008935057750286 + 29 -0.005244459063309 -0.004619495111702 -0.003129552637201 + 29 0.006095417163534 -0.003393016495448 -0.006767908003197 + 29 0.004200849649661 0.002141702945811 -0.007198971636666 + 29 -0.002933388697176 -0.005313668584091 0.001131626500367 + 29 -0.008277890670144 -0.007275587790894 0.007395971855964 + 29 0.008137937870966 0.000570737142748 0.007710688490382 + 29 0.004258348659132 0.006396585321371 0.002401682945450 + 29 0.001472462553720 0.001798688461417 0.007292925940018 + 29 -0.003675825096981 -0.003792901598809 0.005276265684217 + 29 0.007384043501116 0.001315366568668 -0.004202507542932 + 29 -0.007159544387085 -0.008291261235498 -0.000023341575058 + 29 -0.001278245243725 0.007354529946205 -0.004048503997926 + 29 -0.004564065790720 -0.005672975695961 -0.002890346949440 + 29 0.003383074406857 -0.001233104318474 0.007028083828095 + 29 -0.004670654582367 -0.001304644384116 0.004022783303225 + 29 -0.003437121923648 -0.002593673822189 0.004021151592727 + 29 0.008187750403001 0.001781497614997 -0.002462072590754 + 29 -0.008613947117022 -0.002984277291017 0.006068853213532 + 29 -0.002204353863594 0.004130294017953 -0.006418706437718 + 29 0.003675706842190 0.008132500954013 0.003134049261669 + 29 0.006859719996470 -0.006022087037824 -0.008889275214929 + 29 0.006278140753295 -0.007985965907158 -0.006066444086475 + 29 -0.007227812584486 0.003982210957678 0.004856712298729 + 29 0.002409380377954 -0.000475439882163 0.001060273064125 + 29 0.008098713413131 0.004482341832770 -0.003436223514078 + 29 0.006422369120222 -0.004711644322949 -0.006908582437494 + 29 0.001923418832881 -0.007247189213419 0.003035925503260 + 29 -0.006351848676016 -0.008942785673225 0.007617805280441 + 29 0.001332266612043 -0.003477751554011 0.004799651327373 + 29 0.004210774834825 -0.000952403001832 -0.007793361996295 + 29 -0.001315494235255 0.001380667061322 0.004815717501586 + 29 0.003759520685414 0.007135632378845 -0.004420246038678 + 29 -0.005659100592084 -0.008698346699045 0.006472341912361 + 29 0.005222422202434 0.005565611834150 0.000710929967572 + 29 0.006054921011040 -0.002039438645318 0.004897342337250 + 29 0.007030050266416 0.005696898179777 0.007360292653620 + 29 0.003822117088427 0.000260103549049 0.008189910054205 + 29 -0.005441208481059 0.001953864908087 0.003233397874195 + 29 0.002774664703514 0.003313113539790 0.008087498511978 + 29 0.005365332501130 -0.005645933759156 0.004292796796400 + 29 -0.004871045522282 0.005704253799288 -0.004432851928474 + 29 -0.006949744797496 -0.006169975809090 0.006355759808355 + 29 0.006950772162596 0.001555919144284 0.001554053780468 + 29 -0.006197563347128 0.001611415644103 -0.007336086550593 + 29 -0.000700059886793 -0.001750948269943 0.005392271311527 + 29 -0.002850934716131 0.003979662537332 -0.007310506644811 + 29 -0.007733152844925 0.000540930083590 -0.002491040068175 + 29 0.003746603976389 0.004035521168073 -0.002952870007582 + 29 -0.001328255296643 -0.000404709852710 0.000548176298290 + 29 -0.008621027687009 -0.007413286661435 -0.003158472604989 + 29 0.000481816449115 0.006803081146258 0.006475429649662 + 29 0.005724583753225 -0.006036128446014 0.002044095703705 + 29 0.007715911541123 -0.002086782954412 0.003856973108014 + 29 -0.008646377223341 -0.005463098645781 -0.005120050800054 + 29 -0.005239223550813 0.003799072891079 -0.005416636226280 + 29 -0.007277282912370 0.005289634305164 0.008105728630909 + 29 0.003797800279750 -0.000745894365836 -0.002976408202985 + 29 0.005473242301762 0.006786172156882 0.002017122137527 + 29 -0.003073926261612 0.005115920367073 -0.007767620003315 + 29 0.006575770115093 -0.000872921834644 -0.006168609957365 + 29 0.001702633888987 0.001403241861767 0.006035909585580 + 29 -0.001694687828928 0.006595868757196 -0.001284450641583 + 29 -0.006424836147966 0.006186501653760 0.004433376130285 + 29 0.007845436705498 -0.005386413132291 -0.002252268308394 + 29 0.006729556780901 -0.008022685592755 -0.000592847869452 + 29 -0.002208125615141 0.004254942448938 0.004797456257868 + 29 0.001449172462233 0.006213951457808 0.006577686398982 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459034E+06 + 29 0.1661483031E+03 -0.1678467539E+04 0.1899937994E+02 + 29 0.1661549251E+03 -0.1678506057E+04 0.1899977189E+02 + 29 0.1661555885E+03 -0.1678488092E+04 0.1899998840E+02 + 29 0.1661565152E+03 -0.1678484692E+04 0.1900029645E+02 + 29 0.1661610973E+03 -0.1678553365E+04 0.1900070434E+02 + 29 0.1661574286E+03 -0.1678431562E+04 0.1900001836E+02 + 29 0.1661516947E+03 -0.1678534434E+04 0.1899964258E+02 + 29 0.1661497037E+03 -0.1678477576E+04 0.1899920376E+02 + 29 0.1661524229E+03 -0.1678414941E+04 0.1899934538E+02 + 29 0.1661515479E+03 -0.1678682533E+04 0.1899998158E+02 + 29 0.1661607364E+03 -0.1678532393E+04 0.1900079962E+02 + 29 0.1661506881E+03 -0.1678447500E+04 0.1899946001E+02 + 29 0.1661550826E+03 -0.1678447458E+04 0.1900005624E+02 + 29 0.1661558845E+03 -0.1678433845E+04 0.1900005876E+02 + 29 0.1661555874E+03 -0.1678465419E+04 0.1899978225E+02 + 29 0.1661614850E+03 -0.1678510415E+04 0.1900054291E+02 + 29 0.1661559859E+03 -0.1678457611E+04 0.1899980286E+02 + 29 0.1661466068E+03 -0.1678477622E+04 0.1899912863E+02 + 29 0.1661513776E+03 -0.1678477369E+04 0.1899936769E+02 + 29 0.1661580310E+03 -0.1678391954E+04 0.1899980020E+02 + 29 0.1661550148E+03 -0.1678403187E+04 0.1899971130E+02 + 29 0.1661541009E+03 -0.1678495216E+04 0.1899955543E+02 + 29 0.1661472301E+03 -0.1678576363E+04 0.1899929275E+02 + 29 0.1661528294E+03 -0.1678423204E+04 0.1899964374E+02 + 29 0.1661488320E+03 -0.1678544520E+04 0.1899930287E+02 + 29 0.1661589592E+03 -0.1678610108E+04 0.1900115037E+02 + 29 0.1661612469E+03 -0.1678581243E+04 0.1900131962E+02 + 29 0.1661497645E+03 -0.1678490738E+04 0.1899953403E+02 + 29 0.1661534814E+03 -0.1678344097E+04 0.1899967627E+02 + 29 0.1661488980E+03 -0.1678539092E+04 0.1900005051E+02 + 29 0.1661596490E+03 -0.1678517598E+04 0.1900061630E+02 + 29 0.1661477026E+03 -0.1678458577E+04 0.1899929172E+02 + 29 0.1661555853E+03 -0.1678638340E+04 0.1900082964E+02 + 29 0.1661513394E+03 -0.1678409995E+04 0.1899974299E+02 + 29 0.1661547829E+03 -0.1678470868E+04 0.1900023485E+02 + 29 0.1661556855E+03 -0.1678382603E+04 0.1899950196E+02 + 29 0.1661574560E+03 -0.1678505733E+04 0.1900021879E+02 + 29 0.1661659392E+03 -0.1678585930E+04 0.1900121022E+02 + 29 0.1661557123E+03 -0.1678458241E+04 0.1900017677E+02 + 29 0.1661510277E+03 -0.1678432274E+04 0.1899953398E+02 + 29 0.1661533011E+03 -0.1678583473E+04 0.1900004658E+02 + 29 0.1661589525E+03 -0.1678490403E+04 0.1900035855E+02 + 29 0.1661532642E+03 -0.1678428981E+04 0.1899960158E+02 + 29 0.1661583046E+03 -0.1678460920E+04 0.1900019043E+02 + 29 0.1661556481E+03 -0.1678474420E+04 0.1899981486E+02 + 29 0.1661555360E+03 -0.1678494705E+04 0.1900029869E+02 + 29 0.1661522436E+03 -0.1678562651E+04 0.1900014997E+02 + 29 0.1661512444E+03 -0.1678436065E+04 0.1899908172E+02 + 29 0.1661626075E+03 -0.1678477346E+04 0.1900099110E+02 + 29 0.1661529490E+03 -0.1678424897E+04 0.1899973145E+02 + 29 0.1661572528E+03 -0.1678472943E+04 0.1900026318E+02 + 29 0.1661583373E+03 -0.1678421647E+04 0.1900040195E+02 + 29 0.1661524317E+03 -0.1678420740E+04 0.1899997518E+02 + 29 0.1661458209E+03 -0.1678379911E+04 0.1899909606E+02 + 29 0.1661521376E+03 -0.1678598315E+04 0.1900063235E+02 + 29 0.1661567211E+03 -0.1678469362E+04 0.1900043914E+02 + 29 0.1661583095E+03 -0.1678457874E+04 0.1900045336E+02 + 29 0.1661518276E+03 -0.1678475057E+04 0.1899989970E+02 + 29 0.1661513379E+03 -0.1678595630E+04 0.1900016675E+02 + 29 0.1661488267E+03 -0.1678453240E+04 0.1899969984E+02 + 29 0.1661572570E+03 -0.1678593666E+04 0.1900074466E+02 + 29 0.1661519060E+03 -0.1678394183E+04 0.1899938844E+02 + 29 0.1661561654E+03 -0.1678476024E+04 0.1900030371E+02 + 29 0.1661562376E+03 -0.1678498266E+04 0.1899995499E+02 + 29 0.1661520302E+03 -0.1678499483E+04 0.1899991136E+02 + 29 0.1661580206E+03 -0.1678412103E+04 0.1900005913E+02 + 29 0.1661551952E+03 -0.1678410272E+04 0.1900018123E+02 + 29 0.1661549404E+03 -0.1678500915E+04 0.1900030288E+02 + 29 0.1661469533E+03 -0.1678551143E+04 0.1899963399E+02 + 29 0.1661575298E+03 -0.1678508699E+04 0.1900073685E+02 + 29 0.1661572974E+03 -0.1678423313E+04 0.1899972460E+02 + 29 0.1661518791E+03 -0.1678508949E+04 0.1900000480E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3000000000E+01, Etot,Ep,Ek (eV) = -0.3576776064E+06 -0.3576827459E+06 0.5139461024E+01, SCF = 4 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3000000000E+01 0.55223E+03 0.30000E+03 0.57800E+03 0.10000E+03 0.17340E+04 + TOTAL MOMENTUM + 0.75422E+00 -0.71173E+00 0.31571E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3429734917E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.735554E+03 -0.261319E+00 -0.235159E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.261288E+00 0.735555E+03 -0.243799E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.235133E+00 -0.243793E+00 0.735558E+03 + Pressure Internal(Hartree/bohr^3) + -0.4686134939E-02 0.1664737027E-05 0.1498093054E-05 + 0.1664737027E-05 -0.4686143130E-02 0.1553195439E-05 + 0.1498093054E-05 0.1553195439E-05 -0.4686163206E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999574482560535 0.999768084440443 0.001200069241341 1 1 1 + 29 0.166307530716907 0.167808373655101 0.998908193451183 1 1 1 + 29 0.165554839715457 0.999385152269357 0.250192223080738 1 1 1 + 29 0.000884070915410 0.165860897644748 0.251333917010189 1 1 1 + 29 0.999064803027785 0.000364845097633 0.498035530504561 1 1 1 + 29 0.165897538592344 0.165989641790017 0.499311560837321 1 1 1 + 29 0.167560148747254 0.999502885753565 0.748512026836343 1 1 1 + 29 0.000615970959969 0.166981137122900 0.748417391264533 1 1 1 + 29 0.999569876907319 0.332555256557926 0.000247836314550 1 1 1 + 29 0.165453429770258 0.498933727580086 0.001625758359697 1 1 1 + 29 0.167859907274502 0.333417005429152 0.251694106332427 1 1 1 + 29 0.000624264436581 0.500937636211344 0.250527593033995 1 1 1 + 29 0.000215999728184 0.333597176793195 0.501604301502029 1 1 1 + 29 0.166127798379441 0.499443813799253 0.501158900041525 1 1 1 + 29 0.167748205172805 0.333526231918613 0.749076332247712 1 1 1 + 29 0.998950722416669 0.498784757535731 0.749994126246455 1 1 1 + 29 0.999812828423750 0.667744352708362 0.999109752514389 1 1 1 + 29 0.165997391332819 0.832501745902244 0.999364314903649 1 1 1 + 29 0.167162296228534 0.666485686741540 0.251544485061540 1 1 1 + 29 0.999315279057973 0.833142579501117 0.250883860645866 1 1 1 + 29 0.999496038516599 0.666286586095882 0.500883393738660 1 1 1 + 29 0.167866511714466 0.833594906247858 0.499458266023453 1 1 1 + 29 0.165403941167402 0.666229685131598 0.751333871579240 1 1 1 + 29 0.999676872807152 0.833938045721170 0.748589600558086 1 1 1 + 29 0.333872306997065 0.001192037274852 0.000688406760423 1 1 1 + 29 0.501005665987637 0.165783946890872 0.998045969711933 1 1 1 + 29 0.500920389037420 0.998828756472070 0.248666295037226 1 1 1 + 29 0.332273669031781 0.167250842441451 0.251067212292955 1 1 1 + 29 0.333686037182078 0.999929611902523 0.500233711572701 1 1 1 + 29 0.501187082165700 0.167323405465321 0.499244649961402 1 1 1 + 29 0.500940996626121 0.999309466000110 0.748482038720518 1 1 1 + 29 0.333614730946491 0.165604252691085 0.750668449776243 1 1 1 + 29 0.332402153532701 0.332023004432350 0.001674706332596 1 1 1 + 29 0.500195230660126 0.499490549379137 0.001054759006124 1 1 1 + 29 0.500617168983195 0.333193995405193 0.248287423698817 1 1 1 + 29 0.333140535342278 0.500202304818659 0.251058729705559 1 1 1 + 29 0.333883989249054 0.334379711557439 0.499027675237326 1 1 1 + 29 0.499170442844830 0.498724931477925 0.501423527841677 1 1 1 + 29 0.500765833602483 0.334149361631821 0.750154906210208 1 1 1 + 29 0.334221311282871 0.499701233538905 0.751074704228929 1 1 1 + 29 0.334364175570364 0.667501598525692 0.001617448217373 1 1 1 + 29 0.500560070347339 0.833371685197346 0.001800544860842 1 1 1 + 29 0.499202093625641 0.666953135065148 0.250710024703038 1 1 1 + 29 0.333740385413011 0.833818630443866 0.251778105820772 1 1 1 + 29 0.334119928129451 0.665839442702199 0.500942476852296 1 1 1 + 29 0.499285469465647 0.834169915535939 0.499024656902040 1 1 1 + 29 0.498980901360750 0.665761935424150 0.751397095841940 1 1 1 + 29 0.334351823645424 0.833561631195864 0.750340856903043 1 1 1 + 29 0.665758056431522 0.000236130936550 0.998387373222485 1 1 1 + 29 0.833230439113661 0.166410460854542 0.001186100686182 1 1 1 + 29 0.832916290971442 0.000583189316433 0.248393000557060 1 1 1 + 29 0.665533483639036 0.166746059124414 0.249452407245532 1 1 1 + 29 0.667215268590224 0.000591338208890 0.499351025167527 1 1 1 + 29 0.833139259841949 0.166606695285322 0.500120444274410 1 1 1 + 29 0.832069779198389 0.998913206466943 0.749305632262589 1 1 1 + 29 0.666736616490819 0.167663364133023 0.751423867789831 1 1 1 + 29 0.667505245822501 0.332448297723313 0.000450094432333 1 1 1 + 29 0.834464184249582 0.499693957336702 0.000847490146014 1 1 1 + 29 0.832066152203851 0.332532832948033 0.248873339005812 1 1 1 + 29 0.665898795528305 0.500556675473355 0.248809198149566 1 1 1 + 29 0.665599631758796 0.334108372350097 0.501782281513679 1 1 1 + 29 0.833890141658245 0.499890839913910 0.499346661529264 1 1 1 + 29 0.834135915956032 0.334328078678966 0.750443226605934 1 1 1 + 29 0.666215640263098 0.500749665601683 0.748291757614949 1 1 1 + 29 0.667630403769518 0.666538587119957 0.998643574164679 1 1 1 + 29 0.833583221353446 0.833538617360304 0.001326551318161 1 1 1 + 29 0.833085168486847 0.667633335898809 0.249718075348607 1 1 1 + 29 0.665724633061479 0.834240231997729 0.250974317333829 1 1 1 + 29 0.667816988175519 0.665876898011281 0.499504608101004 1 1 1 + 29 0.834320169997332 0.832157525190846 0.499869986792561 1 1 1 + 29 0.833009655617409 0.667290245491081 0.751054309713489 1 1 1 + 29 0.666879394498088 0.834244721035829 0.751446758825823 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000425517439465 -0.000231915559557 0.001200069241340 1 1 1 + 29 0.166307530716907 0.167808373655101 -0.001091806548817 1 1 1 + 29 0.165554839715457 -0.000614847730643 0.250192223080738 1 1 1 + 29 0.000884070915410 0.165860897644748 0.251333917010189 1 1 1 + 29 -0.000935196972215 0.000364845097633 0.498035530504561 1 1 1 + 29 0.165897538592344 0.165989641790018 0.499311560837321 1 1 1 + 29 0.167560148747254 -0.000497114246435 0.748512026836343 1 1 1 + 29 0.000615970959969 0.166981137122901 0.748417391264533 1 1 1 + 29 -0.000430123092681 0.332555256557926 0.000247836314550 1 1 1 + 29 0.165453429770258 0.498933727580086 0.001625758359697 1 1 1 + 29 0.167859907274502 0.333417005429152 0.251694106332428 1 1 1 + 29 0.000624264436581 0.500937636211344 0.250527593033995 1 1 1 + 29 0.000215999728185 0.333597176793195 0.501604301502029 1 1 1 + 29 0.166127798379441 0.499443813799253 0.501158900041525 1 1 1 + 29 0.167748205172805 0.333526231918613 0.749076332247712 1 1 1 + 29 -0.001049277583331 0.498784757535731 0.749994126246455 1 1 1 + 29 -0.000187171576250 0.667744352708362 -0.000890247485611 1 1 1 + 29 0.165997391332819 0.832501745902244 -0.000635685096351 1 1 1 + 29 0.167162296228534 0.666485686741540 0.251544485061540 1 1 1 + 29 -0.000684720942027 0.833142579501117 0.250883860645866 1 1 1 + 29 -0.000503961483402 0.666286586095882 0.500883393738660 1 1 1 + 29 0.167866511714465 0.833594906247858 0.499458266023453 1 1 1 + 29 0.165403941167402 0.666229685131598 0.751333871579240 1 1 1 + 29 -0.000323127192848 0.833938045721170 0.748589600558086 1 1 1 + 29 0.333872306997064 0.001192037274852 0.000688406760423 1 1 1 + 29 0.501005665987637 0.165783946890873 -0.001954030288067 1 1 1 + 29 0.500920389037420 -0.001171243527930 0.248666295037226 1 1 1 + 29 0.332273669031781 0.167250842441451 0.251067212292955 1 1 1 + 29 0.333686037182078 -0.000070388097477 0.500233711572701 1 1 1 + 29 0.501187082165700 0.167323405465322 0.499244649961403 1 1 1 + 29 0.500940996626121 -0.000690533999890 0.748482038720518 1 1 1 + 29 0.333614730946491 0.165604252691085 0.750668449776243 1 1 1 + 29 0.332402153532701 0.332023004432350 0.001674706332596 1 1 1 + 29 0.500195230660126 0.499490549379137 0.001054759006124 1 1 1 + 29 0.500617168983195 0.333193995405193 0.248287423698817 1 1 1 + 29 0.333140535342278 0.500202304818659 0.251058729705559 1 1 1 + 29 0.333883989249054 0.334379711557439 0.499027675237326 1 1 1 + 29 0.499170442844830 0.498724931477925 0.501423527841677 1 1 1 + 29 0.500765833602483 0.334149361631821 0.750154906210209 1 1 1 + 29 0.334221311282871 0.499701233538905 0.751074704228929 1 1 1 + 29 0.334364175570364 0.667501598525692 0.001617448217373 1 1 1 + 29 0.500560070347339 0.833371685197346 0.001800544860842 1 1 1 + 29 0.499202093625641 0.666953135065148 0.250710024703038 1 1 1 + 29 0.333740385413011 0.833818630443866 0.251778105820772 1 1 1 + 29 0.334119928129452 0.665839442702198 0.500942476852296 1 1 1 + 29 0.499285469465647 0.834169915535939 0.499024656902040 1 1 1 + 29 0.498980901360750 0.665761935424150 0.751397095841940 1 1 1 + 29 0.334351823645424 0.833561631195864 0.750340856903043 1 1 1 + 29 0.665758056431522 0.000236130936550 -0.001612626777515 1 1 1 + 29 0.833230439113661 0.166410460854542 0.001186100686182 1 1 1 + 29 0.832916290971442 0.000583189316433 0.248393000557060 1 1 1 + 29 0.665533483639036 0.166746059124414 0.249452407245532 1 1 1 + 29 0.667215268590225 0.000591338208890 0.499351025167527 1 1 1 + 29 0.833139259841949 0.166606695285321 0.500120444274411 1 1 1 + 29 0.832069779198389 -0.001086793533057 0.749305632262588 1 1 1 + 29 0.666736616490819 0.167663364133023 0.751423867789831 1 1 1 + 29 0.667505245822501 0.332448297723313 0.000450094432333 1 1 1 + 29 0.834464184249582 0.499693957336702 0.000847490146014 1 1 1 + 29 0.832066152203851 0.332532832948033 0.248873339005812 1 1 1 + 29 0.665898795528305 0.500556675473354 0.248809198149566 1 1 1 + 29 0.665599631758796 0.334108372350097 0.501782281513679 1 1 1 + 29 0.833890141658245 0.499890839913910 0.499346661529264 1 1 1 + 29 0.834135915956033 0.334328078678966 0.750443226605934 1 1 1 + 29 0.666215640263098 0.500749665601683 0.748291757614949 1 1 1 + 29 0.667630403769518 0.666538587119958 -0.001356425835321 1 1 1 + 29 0.833583221353446 0.833538617360304 0.001326551318161 1 1 1 + 29 0.833085168486847 0.667633335898809 0.249718075348607 1 1 1 + 29 0.665724633061479 0.834240231997729 0.250974317333829 1 1 1 + 29 0.667816988175519 0.665876898011281 0.499504608101004 1 1 1 + 29 0.834320169997332 0.832157525190846 0.499869986792561 1 1 1 + 29 0.833009655617409 0.667290245491081 0.751054309713489 1 1 1 + 29 0.666879394498088 0.834244721035829 0.751446758825823 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.053786485024937 -0.033666288937031 0.137598906975570 + 29 0.023398534621471 0.116620086191484 -0.046728078563152 + 29 -0.110993889248589 -0.011495154745141 0.060170389373689 + 29 0.068777160028734 -0.130321812050081 0.066222840398432 + 29 -0.016465451219356 0.066928054571400 -0.116148478083458 + 29 -0.105955544250121 -0.042810523095372 -0.067241214261614 + 29 0.086859248362286 -0.019370524595560 -0.086021883482292 + 29 0.076072581571768 0.089233716471464 -0.080553683881908 + 29 -0.054089621147992 0.007133947655412 -0.053980329414780 + 29 -0.088178305372969 -0.076521213739823 0.071623601702740 + 29 0.154199047573788 0.004634501357282 0.016446953809480 + 29 0.064138687110204 0.086473791268055 0.000030562551450 + 29 0.036991700215793 0.038324715836334 0.153021827856835 + 29 -0.048692357422047 -0.075767404909971 -0.014537071909918 + 29 0.015078060406760 0.023799996703627 -0.034129447913835 + 29 -0.080076530728621 -0.101797179106200 -0.053551283719601 + 29 0.001095756413700 0.068852844635684 -0.061142917989014 + 29 -0.084136142679289 -0.084599276813344 -0.048941529255548 + 29 0.020987652531884 -0.037799300112630 0.039867569298155 + 29 -0.074582585447342 0.030414329373315 0.011296680387551 + 29 -0.063035267078627 -0.017107531908945 0.001534228027696 + 29 0.080174724621484 0.065484393551143 -0.062249554543106 + 29 -0.119508697309031 0.011195075528425 0.046119308495561 + 29 -0.034310685400289 -0.024598711408201 -0.025331028789698 + 29 0.066098679291288 0.105353297151207 -0.005366787432406 + 29 0.110683414403811 -0.075650978384835 -0.083346812112619 + 29 0.099340827176994 -0.175306389142856 -0.073545310172494 + 29 -0.118443138623069 0.105564743482782 0.017494592121972 + 29 -0.020875684156509 -0.079738157314054 0.053561070396084 + 29 0.105243087829726 0.036815472093753 -0.034262475188963 + 29 0.046639547082295 -0.051591430649149 -0.018169667125402 + 29 -0.031068846514409 -0.103143760878072 0.103263095748436 + 29 -0.101266392645415 -0.073844929063654 0.088382895182237 + 29 0.014086652247691 -0.014524158725632 0.025978271200956 + 29 0.050613067826858 0.010887316059266 -0.036563308873028 + 29 -0.018385115923392 0.008910628805252 0.060076909570985 + 29 0.001889689915696 0.135135243410967 -0.090601639655076 + 29 -0.079793075253442 -0.124110288023451 0.117236697521034 + 29 0.103897238725335 0.093119353707479 -0.090464219025888 + 29 0.124589134555450 -0.008730346788708 -0.082022477837104 + 29 0.127227621461290 0.065890122371711 0.039211021410601 + 29 0.035860741167879 0.024798108821197 0.100282860372793 + 29 -0.106132888632864 0.039201198430829 -0.021201474371355 + 29 0.071248515201784 0.005031413799707 0.103584523400200 + 29 0.080623801115143 -0.033491864568020 -0.040734951538476 + 29 -0.118831777501950 0.115685821125813 -0.107979435639046 + 29 -0.130483513253016 -0.111386079355308 0.057506681345986 + 29 0.052291417223219 0.041282258094480 -0.039534150818612 + 29 -0.094670672415646 0.015797545490954 -0.070531026746899 + 29 -0.046227518142959 0.027712545667742 0.106666104204894 + 29 0.045488922570897 0.035850870078287 -0.072421992856033 + 29 -0.062779022565516 0.020457239695655 -0.025986772449503 + 29 -0.003525642920606 0.034697673117215 -0.019227113668352 + 29 0.041739492668260 -0.069061478988771 -0.001184954545769 + 29 -0.110054152725263 -0.114370234277615 -0.033740544828237 + 29 -0.062654597308844 0.040758872162132 0.097428298817330 + 29 0.026645975954543 -0.115494357767787 0.071010965274303 + 29 0.079194563250076 -0.044485759087569 0.010335565419123 + 29 -0.097733426658915 -0.048059518910636 -0.132221205959768 + 29 -0.057353038655493 0.028979622959891 -0.058911186815013 + 29 -0.128426785530855 0.030934370809108 0.111817346676002 + 29 0.058378440890805 0.010718659060487 0.037421008658216 + 29 0.102535107012289 0.091173238863473 0.009418409638309 + 29 -0.083851156948736 0.040998936591248 -0.128089338866687 + 29 0.078501676188245 -0.017069538409130 -0.089590788777658 + 29 0.049763536145026 -0.027954858704925 0.042493420769928 + 29 -0.000018438818181 0.078201650208414 0.016954235332394 + 29 -0.113533235379835 0.090289790226772 0.024135385976083 + 29 0.142949336013981 -0.088862513709208 -0.039712382260396 + 29 0.128391569133958 -0.094879900593625 0.013181079354289 + 29 -0.033865189958517 0.048431115317535 0.028357181668280 + 29 0.054450497341658 0.137790833988789 0.122640123530975 + Velocity (bohr/fs) + 29 -0.002821314682109 -0.001536080653921 0.005293022989285 + 29 -0.002400958988955 0.007577965289342 -0.004838740101117 + 29 -0.007379384362575 -0.004095689696646 0.000836592941725 + 29 0.005873848477395 -0.005333123657960 0.005909805487664 + 29 -0.006230257118255 0.002412539725840 -0.008697475797444 + 29 -0.005095753392978 -0.004500309867774 -0.003040070446641 + 29 0.005931555525575 -0.003308497388524 -0.006588367668064 + 29 0.004083862993491 0.002070356453861 -0.007010554941327 + 29 -0.002851518034413 -0.005190546920135 0.001117705058373 + 29 -0.008061832291142 -0.007086153734469 0.007204995081036 + 29 0.007910200365069 0.000556026484909 0.007525425811484 + 29 0.004142892316645 0.006225488624785 0.002345205576364 + 29 0.001429049950895 0.001747079488935 0.007085084575905 + 29 -0.003577471432680 -0.003685836868680 0.005155479970208 + 29 0.007206751681809 0.001278639507355 -0.004095623935365 + 29 -0.006972260198665 -0.008072145192579 -0.000010173615773 + 29 -0.001248553802624 0.007165462444196 -0.003938737698537 + 29 -0.004436481306985 -0.005519554700268 -0.002810593165017 + 29 0.003298603784642 -0.001195030783447 0.006853289221559 + 29 -0.004543235167041 -0.001281224813285 0.003925542266982 + 29 -0.003341437483626 -0.002528287271783 0.003926131844127 + 29 0.007976277136344 0.001723922985187 -0.002389454548087 + 29 -0.008382646967630 -0.002916513411932 0.005915053569166 + 29 -0.002144557902946 0.004038661513303 -0.006261736458568 + 29 0.003573482556531 0.007916087448430 0.003061531632170 + 29 0.006672211868335 -0.005862316538645 -0.008660174139427 + 29 0.006106948251482 -0.007756539952764 -0.005906332243069 + 29 -0.007029644125041 0.003863682622244 0.004738104243190 + 29 0.002357483236592 -0.000445440652098 0.001022553901169 + 29 0.007883261783509 0.004368435048793 -0.003347276730944 + 29 0.006260328292273 -0.004588529588112 -0.006741609398703 + 29 0.001885533829567 -0.007051948519158 0.002939865012937 + 29 -0.006178527435567 -0.008715183212409 0.007417738274054 + 29 0.001297675760596 -0.003392560692246 0.004680560526787 + 29 0.004099682861111 -0.000932719209712 -0.007601301055926 + 29 -0.001280305483040 0.001345950455379 0.004688381934273 + 29 0.003670433417116 0.006935540964416 -0.004294825388045 + 29 -0.005507037582200 -0.008464363206124 0.006292271908277 + 29 0.005074914441164 0.005412480178384 0.000715522385569 + 29 0.005882853055838 -0.001989372290286 0.004801416583313 + 29 0.006834205442829 0.005547261940078 0.007177867013038 + 29 0.003723866175652 0.000248111504392 0.007973631613996 + 29 -0.005287983110062 0.001898853182032 0.003162268573408 + 29 0.002692508055103 0.003233833562545 0.007872837615666 + 29 0.005219750539308 -0.005504999457527 0.004201364439597 + 29 -0.004728212674021 0.005542323748843 -0.004303021889269 + 29 -0.006755044379725 -0.005998175374884 0.006192407747825 + 29 0.006774670917851 0.001509391601824 0.001526722892986 + 29 -0.006029126947717 0.001569825820782 -0.007146665771694 + 29 -0.000672985758305 -0.001716138316045 0.005240141715629 + 29 -0.002794834465051 0.003877467283543 -0.007121350779402 + 29 -0.007536145309489 0.000523462968942 -0.002426340444493 + 29 0.003659540162036 0.003932384323246 -0.002878783956271 + 29 -0.001307133130525 -0.000378683613578 0.000535420653960 + 29 -0.008392436643716 -0.007211721544483 -0.003076036253813 + 29 0.000485321279735 0.006633451985455 0.006300180398917 + 29 0.005583828250678 -0.005867111302722 0.001979078935973 + 29 0.007515234365610 -0.002027138128022 0.003763584551340 + 29 -0.008419916232739 -0.005323350980375 -0.004968290216021 + 29 -0.005102277399903 0.003702712790868 -0.005275106716726 + 29 -0.007075559341930 0.005157591521963 0.007888477523115 + 29 0.003694387319969 -0.000730713249268 -0.002915143628315 + 29 0.005320099739164 0.006604851474217 0.001967541240903 + 29 -0.002981573990249 0.004985612389869 -0.007554414964869 + 29 0.006402641169068 -0.000847965594230 -0.006002096194757 + 29 0.001650520942138 0.001376683123053 0.005883897536780 + 29 -0.001654869402650 0.006422447072695 -0.001258223210817 + 29 -0.006246777267193 0.006019602896943 0.004323145561099 + 29 0.007627035789161 -0.005238329139745 -0.002189659434524 + 29 0.006540580451296 -0.007811624916352 -0.000582165138066 + 29 -0.002148252709318 0.004143492359172 0.004677854533228 + 29 0.001402289845453 0.006035054782759 0.006393815487360 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459007E+06 + 29 0.1661471780E+03 -0.1678494761E+04 0.1899988230E+02 + 29 0.1661550987E+03 -0.1678431872E+04 0.1899987379E+02 + 29 0.1661558475E+03 -0.1678426592E+04 0.1899993998E+02 + 29 0.1661581301E+03 -0.1678458512E+04 0.1900045193E+02 + 29 0.1661626882E+03 -0.1678440415E+04 0.1900021324E+02 + 29 0.1661601746E+03 -0.1678402995E+04 0.1900015734E+02 + 29 0.1661502923E+03 -0.1678503538E+04 0.1900010925E+02 + 29 0.1661495756E+03 -0.1678526437E+04 0.1899976712E+02 + 29 0.1661540793E+03 -0.1678425341E+04 0.1899971579E+02 + 29 0.1661478351E+03 -0.1678574987E+04 0.1899953296E+02 + 29 0.1661624790E+03 -0.1678413480E+04 0.1900042752E+02 + 29 0.1661511464E+03 -0.1678483901E+04 0.1899999931E+02 + 29 0.1661565343E+03 -0.1678429792E+04 0.1900023397E+02 + 29 0.1661569626E+03 -0.1678381458E+04 0.1900002797E+02 + 29 0.1661562890E+03 -0.1678399675E+04 0.1899969947E+02 + 29 0.1661646009E+03 -0.1678438212E+04 0.1900051694E+02 + 29 0.1661576742E+03 -0.1678424648E+04 0.1900006400E+02 + 29 0.1661453860E+03 -0.1678532300E+04 0.1900019911E+02 + 29 0.1661502071E+03 -0.1678444784E+04 0.1899943229E+02 + 29 0.1661620654E+03 -0.1678415978E+04 0.1900008669E+02 + 29 0.1661571229E+03 -0.1678410884E+04 0.1899999207E+02 + 29 0.1661541175E+03 -0.1678454873E+04 0.1899947100E+02 + 29 0.1661447671E+03 -0.1678596152E+04 0.1899984446E+02 + 29 0.1661533802E+03 -0.1678408820E+04 0.1900013162E+02 + 29 0.1661466669E+03 -0.1678521758E+04 0.1899926743E+02 + 29 0.1661587551E+03 -0.1678470364E+04 0.1900029458E+02 + 29 0.1661623968E+03 -0.1678449881E+04 0.1900051442E+02 + 29 0.1661495812E+03 -0.1678511164E+04 0.1899968768E+02 + 29 0.1661561963E+03 -0.1678374042E+04 0.1900036330E+02 + 29 0.1661457729E+03 -0.1678503274E+04 0.1899970510E+02 + 29 0.1661608658E+03 -0.1678414706E+04 0.1900006731E+02 + 29 0.1661468158E+03 -0.1678484497E+04 0.1899976242E+02 + 29 0.1661527664E+03 -0.1678468431E+04 0.1900013534E+02 + 29 0.1661518071E+03 -0.1678403463E+04 0.1900014783E+02 + 29 0.1661550767E+03 -0.1678408472E+04 0.1899981283E+02 + 29 0.1661596705E+03 -0.1678418543E+04 0.1899984250E+02 + 29 0.1661593182E+03 -0.1678470566E+04 0.1899990989E+02 + 29 0.1661692984E+03 -0.1678433956E+04 0.1900045192E+02 + 29 0.1661577917E+03 -0.1678424392E+04 0.1900006347E+02 + 29 0.1661521854E+03 -0.1678453878E+04 0.1900017670E+02 + 29 0.1661518191E+03 -0.1678519624E+04 0.1900031735E+02 + 29 0.1661613525E+03 -0.1678418439E+04 0.1900007257E+02 + 29 0.1661546704E+03 -0.1678434297E+04 0.1899972172E+02 + 29 0.1661612275E+03 -0.1678431827E+04 0.1900038992E+02 + 29 0.1661562760E+03 -0.1678429589E+04 0.1899977987E+02 + 29 0.1661566273E+03 -0.1678454442E+04 0.1900028558E+02 + 29 0.1661504235E+03 -0.1678479309E+04 0.1900003210E+02 + 29 0.1661523556E+03 -0.1678475807E+04 0.1899979800E+02 + 29 0.1661665469E+03 -0.1678395906E+04 0.1900031337E+02 + 29 0.1661541696E+03 -0.1678442847E+04 0.1899986098E+02 + 29 0.1661583714E+03 -0.1678434773E+04 0.1899969319E+02 + 29 0.1661616406E+03 -0.1678413316E+04 0.1900037102E+02 + 29 0.1661527535E+03 -0.1678409466E+04 0.1899994571E+02 + 29 0.1661446820E+03 -0.1678436903E+04 0.1899952544E+02 + 29 0.1661484445E+03 -0.1678484417E+04 0.1900013188E+02 + 29 0.1661583664E+03 -0.1678432711E+04 0.1900030011E+02 + 29 0.1661607964E+03 -0.1678408312E+04 0.1900030519E+02 + 29 0.1661505783E+03 -0.1678420249E+04 0.1899979831E+02 + 29 0.1661483977E+03 -0.1678548518E+04 0.1899998348E+02 + 29 0.1661472556E+03 -0.1678444620E+04 0.1900000326E+02 + 29 0.1661562539E+03 -0.1678467320E+04 0.1899999906E+02 + 29 0.1661527942E+03 -0.1678408856E+04 0.1899964255E+02 + 29 0.1661566283E+03 -0.1678416597E+04 0.1900023150E+02 + 29 0.1661577504E+03 -0.1678455332E+04 0.1899980493E+02 + 29 0.1661504059E+03 -0.1678439674E+04 0.1899975300E+02 + 29 0.1661609082E+03 -0.1678394289E+04 0.1899994559E+02 + 29 0.1661562017E+03 -0.1678378614E+04 0.1900038767E+02 + 29 0.1661551817E+03 -0.1678471311E+04 0.1899998378E+02 + 29 0.1661436035E+03 -0.1678525463E+04 0.1899955306E+02 + 29 0.1661579951E+03 -0.1678409955E+04 0.1900034563E+02 + 29 0.1661600302E+03 -0.1678405627E+04 0.1899967755E+02 + 29 0.1661517083E+03 -0.1678496543E+04 0.1900004183E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4000000000E+01, Etot,Ep,Ek (eV) = -0.3576779499E+06 -0.3576827045E+06 0.4754635430E+01, SCF = 4 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4000000000E+01 0.51088E+03 0.30000E+03 0.56122E+03 0.10000E+03 0.22449E+04 + TOTAL MOMENTUM + 0.72909E+00 -0.68750E+00 0.30514E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4296952960E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733959E+03 -0.167474E+00 -0.326908E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.167500E+00 0.733704E+03 -0.328817E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.326913E+00 -0.328822E+00 0.733859E+03 + Pressure Internal(Hartree/bohr^3) + -0.4675976208E-02 0.1067042827E-05 0.2082709877E-05 + 0.1067042827E-05 -0.4674351166E-02 0.2094873651E-05 + 0.2082709877E-05 0.2094873651E-05 -0.4675340294E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999439788307770 0.999694780018205 0.001578731212924 1 1 1 + 29 0.166192421565220 0.168170352926042 0.998561202064525 1 1 1 + 29 0.165202328167191 0.999189151919349 0.250251670050013 1 1 1 + 29 0.001164800120491 0.165606485662002 0.251757619749426 1 1 1 + 29 0.998766645237659 0.000479877460532 0.497412161996702 1 1 1 + 29 0.165654320409120 0.165774489131515 0.499093951132427 1 1 1 + 29 0.167843514310478 0.999344627180269 0.748039802503801 1 1 1 + 29 0.000810953831518 0.167079631625267 0.747914791361386 1 1 1 + 29 0.999433738790846 0.332306709859632 0.000328667152456 1 1 1 + 29 0.165068086666200 0.498595013514854 0.002142415069363 1 1 1 + 29 0.168237529654811 0.333443592747503 0.252234352293000 1 1 1 + 29 0.000822156726060 0.501235076481993 0.250696007390194 1 1 1 + 29 0.000284156829196 0.333680550206974 0.502111493925096 1 1 1 + 29 0.165956867609484 0.499267884250678 0.501529279450740 1 1 1 + 29 0.168093122224722 0.333587280322226 0.748782573702736 1 1 1 + 29 0.998617485836618 0.498399015873343 0.749993956991562 1 1 1 + 29 0.999753046394721 0.668086917256750 0.998827543496657 1 1 1 + 29 0.165785583248826 0.832238089038807 0.999162992675747 1 1 1 + 29 0.167320069845942 0.666428738925258 0.252036217827604 1 1 1 + 29 0.999098293383397 0.833081028468734 0.251165644567977 1 1 1 + 29 0.999336508075513 0.666165664179336 0.501165322331820 1 1 1 + 29 0.168247814805368 0.833676981250894 0.499287326238454 1 1 1 + 29 0.165003458038389 0.666089979149905 0.751758161925014 1 1 1 + 29 0.999574442108749 0.834131568082518 0.748140196199030 1 1 1 + 29 0.334042925162136 0.001570282839768 0.000908318735859 1 1 1 + 29 0.501324323902572 0.165503817811288 0.997424936088877 1 1 1 + 29 0.501212064284432 0.998458638067729 0.248242918475491 1 1 1 + 29 0.331937953314160 0.167435078107205 0.251407283215922 1 1 1 + 29 0.333799047307007 0.999908843703574 0.500306582112060 1 1 1 + 29 0.501563756975789 0.167532286526101 0.499004633367180 1 1 1 + 29 0.501240383209352 0.999090151194750 0.747998098500625 1 1 1 + 29 0.333705217778365 0.165267362238862 0.750878485906306 1 1 1 + 29 0.332107064896497 0.331606282063317 0.002206464952079 1 1 1 + 29 0.500257258300458 0.499328232417603 0.001390608652981 1 1 1 + 29 0.500813087143872 0.333149265496653 0.247741939824151 1 1 1 + 29 0.333079369340300 0.500266679775329 0.251394783596595 1 1 1 + 29 0.334059697627276 0.334710805450076 0.498720203525661 1 1 1 + 29 0.498907351650570 0.498320568349841 0.501874161647387 1 1 1 + 29 0.501008068506988 0.334407832775136 0.750207237805366 1 1 1 + 29 0.334502081558984 0.499606053575010 0.751420364918043 1 1 1 + 29 0.334690473296001 0.667766712612367 0.002132496552959 1 1 1 + 29 0.500738099418204 0.833383390214719 0.002372098738235 1 1 1 + 29 0.498949673705817 0.667043768502286 0.250937336815552 1 1 1 + 29 0.333868791035925 0.833973414698737 0.252342386837558 1 1 1 + 29 0.334369259683876 0.665576125523378 0.501244613614103 1 1 1 + 29 0.499059937233644 0.834434445227733 0.498716778738348 1 1 1 + 29 0.498658416214675 0.665475551840232 0.751841184272585 1 1 1 + 29 0.334675794827448 0.833633604661266 0.750450908836654 1 1 1 + 29 0.665470074234887 0.000311175774185 0.997874893823818 1 1 1 + 29 0.833198543041368 0.166328107267985 0.001561289374637 1 1 1 + 29 0.832782170705177 0.000768572091901 0.247882358908489 1 1 1 + 29 0.665173130245759 0.166770976896549 0.249278438484032 1 1 1 + 29 0.667390493298222 0.000779358190114 0.499144494527084 1 1 1 + 29 0.833076389309939 0.166589048461852 0.500158906500005 1 1 1 + 29 0.831668761320020 0.998568745351468 0.749085088608009 1 1 1 + 29 0.666760289031432 0.167980655065762 0.751875277158608 1 1 1 + 29 0.667772384760913 0.332168217526232 0.000591472349482 1 1 1 + 29 0.834823421819623 0.499597219201594 0.001117653581832 1 1 1 + 29 0.831663732644260 0.332278313970331 0.248517940481048 1 1 1 + 29 0.665654925367660 0.500733739914569 0.248430997965526 1 1 1 + 29 0.665261787622539 0.334355075285531 0.502347599370420 1 1 1 + 29 0.834066602075298 0.499855782196420 0.499136926018164 1 1 1 + 29 0.834389898597651 0.334643648062595 0.750584421600832 1 1 1 + 29 0.666073483710398 0.500988064723030 0.747750600135400 1 1 1 + 29 0.667936380908428 0.666498110147686 0.998213488762635 1 1 1 + 29 0.833661892101616 0.833604721261306 0.001748642284000 1 1 1 + 29 0.833005941930697 0.667940263339734 0.249627541690320 1 1 1 + 29 0.665426362694794 0.834527788845751 0.251284519496777 1 1 1 + 29 0.668181132698473 0.665626734581780 0.499347779829092 1 1 1 + 29 0.834632402325959 0.831784207568200 0.499828041990673 1 1 1 + 29 0.832907044917384 0.667488276274309 0.751389940100389 1 1 1 + 29 0.666946148457490 0.834532685696976 0.751904628072653 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000560211692230 -0.000305219981795 0.001578731212924 1 1 1 + 29 0.166192421565220 0.168170352926042 -0.001438797935475 1 1 1 + 29 0.165202328167191 -0.000810848080651 0.250251670050013 1 1 1 + 29 0.001164800120491 0.165606485662002 0.251757619749426 1 1 1 + 29 -0.001233354762341 0.000479877460532 0.497412161996703 1 1 1 + 29 0.165654320409120 0.165774489131515 0.499093951132427 1 1 1 + 29 0.167843514310478 -0.000655372819731 0.748039802503801 1 1 1 + 29 0.000810953831518 0.167079631625267 0.747914791361385 1 1 1 + 29 -0.000566261209154 0.332306709859632 0.000328667152456 1 1 1 + 29 0.165068086666200 0.498595013514854 0.002142415069362 1 1 1 + 29 0.168237529654810 0.333443592747503 0.252234352293000 1 1 1 + 29 0.000822156726061 0.501235076481993 0.250696007390194 1 1 1 + 29 0.000284156829197 0.333680550206973 0.502111493925095 1 1 1 + 29 0.165956867609484 0.499267884250678 0.501529279450740 1 1 1 + 29 0.168093122224722 0.333587280322226 0.748782573702736 1 1 1 + 29 -0.001382514163382 0.498399015873343 0.749993956991562 1 1 1 + 29 -0.000246953605279 0.668086917256750 -0.001172456503343 1 1 1 + 29 0.165785583248825 0.832238089038807 -0.000837007324253 1 1 1 + 29 0.167320069845942 0.666428738925258 0.252036217827605 1 1 1 + 29 -0.000901706616603 0.833081028468734 0.251165644567977 1 1 1 + 29 -0.000663491924487 0.666165664179336 0.501165322331820 1 1 1 + 29 0.168247814805368 0.833676981250894 0.499287326238454 1 1 1 + 29 0.165003458038389 0.666089979149905 0.751758161925014 1 1 1 + 29 -0.000425557891251 0.834131568082518 0.748140196199030 1 1 1 + 29 0.334042925162136 0.001570282839768 0.000908318735859 1 1 1 + 29 0.501324323902572 0.165503817811288 -0.002575063911123 1 1 1 + 29 0.501212064284433 -0.001541361932271 0.248242918475491 1 1 1 + 29 0.331937953314160 0.167435078107205 0.251407283215921 1 1 1 + 29 0.333799047307007 -0.000091156296426 0.500306582112060 1 1 1 + 29 0.501563756975789 0.167532286526101 0.499004633367181 1 1 1 + 29 0.501240383209352 -0.000909848805250 0.747998098500625 1 1 1 + 29 0.333705217778365 0.165267362238862 0.750878485906306 1 1 1 + 29 0.332107064896497 0.331606282063316 0.002206464952079 1 1 1 + 29 0.500257258300458 0.499328232417603 0.001390608652981 1 1 1 + 29 0.500813087143872 0.333149265496653 0.247741939824151 1 1 1 + 29 0.333079369340300 0.500266679775330 0.251394783596595 1 1 1 + 29 0.334059697627276 0.334710805450076 0.498720203525661 1 1 1 + 29 0.498907351650571 0.498320568349841 0.501874161647387 1 1 1 + 29 0.501008068506988 0.334407832775136 0.750207237805366 1 1 1 + 29 0.334502081558984 0.499606053575010 0.751420364918042 1 1 1 + 29 0.334690473296001 0.667766712612367 0.002132496552959 1 1 1 + 29 0.500738099418203 0.833383390214718 0.002372098738236 1 1 1 + 29 0.498949673705817 0.667043768502286 0.250937336815552 1 1 1 + 29 0.333868791035925 0.833973414698737 0.252342386837558 1 1 1 + 29 0.334369259683876 0.665576125523378 0.501244613614103 1 1 1 + 29 0.499059937233644 0.834434445227733 0.498716778738348 1 1 1 + 29 0.498658416214675 0.665475551840233 0.751841184272585 1 1 1 + 29 0.334675794827448 0.833633604661266 0.750450908836654 1 1 1 + 29 0.665470074234887 0.000311175774185 -0.002125106176181 1 1 1 + 29 0.833198543041368 0.166328107267984 0.001561289374637 1 1 1 + 29 0.832782170705177 0.000768572091901 0.247882358908489 1 1 1 + 29 0.665173130245759 0.166770976896550 0.249278438484031 1 1 1 + 29 0.667390493298223 0.000779358190114 0.499144494527084 1 1 1 + 29 0.833076389309939 0.166589048461852 0.500158906500005 1 1 1 + 29 0.831668761320020 -0.001431254648532 0.749085088608008 1 1 1 + 29 0.666760289031432 0.167980655065762 0.751875277158608 1 1 1 + 29 0.667772384760914 0.332168217526232 0.000591472349482 1 1 1 + 29 0.834823421819623 0.499597219201594 0.001117653581832 1 1 1 + 29 0.831663732644260 0.332278313970332 0.248517940481048 1 1 1 + 29 0.665654925367660 0.500733739914569 0.248430997965526 1 1 1 + 29 0.665261787622539 0.334355075285531 0.502347599370420 1 1 1 + 29 0.834066602075298 0.499855782196420 0.499136926018164 1 1 1 + 29 0.834389898597651 0.334643648062596 0.750584421600832 1 1 1 + 29 0.666073483710398 0.500988064723030 0.747750600135400 1 1 1 + 29 0.667936380908428 0.666498110147686 -0.001786511237365 1 1 1 + 29 0.833661892101616 0.833604721261307 0.001748642284000 1 1 1 + 29 0.833005941930697 0.667940263339734 0.249627541690320 1 1 1 + 29 0.665426362694794 0.834527788845751 0.251284519496777 1 1 1 + 29 0.668181132698474 0.665626734581781 0.499347779829091 1 1 1 + 29 0.834632402325959 0.831784207568200 0.499828041990673 1 1 1 + 29 0.832907044917383 0.667488276274309 0.751389940100389 1 1 1 + 29 0.666946148457490 0.834532685696976 0.751904628072653 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.079175341304270 -0.047358791303525 0.194954955071857 + 29 0.029391278494595 0.177971950299160 -0.072360267655574 + 29 -0.166677529836202 -0.022663461085019 0.082906336368056 + 29 0.107178885735300 -0.186580889219826 0.105586630433273 + 29 -0.036452167964095 0.094554431679385 -0.177145310518208 + 29 -0.152578578897936 -0.064954297736560 -0.098821466510286 + 29 0.130354238561226 -0.033054367011835 -0.132161863938350 + 29 0.110517917679561 0.123306045416816 -0.125605495385883 + 29 -0.076158730765790 -0.003563773219029 -0.068270317387561 + 29 -0.133149606795684 -0.118322629828758 0.112683127079826 + 29 0.228503903272802 0.005597520075207 0.039002676685449 + 29 0.095789849815688 0.126968380863837 0.003943538687802 + 29 0.053070067349854 0.054326793100770 0.220259329804113 + 29 -0.071231636931887 -0.111694530823516 -0.005602208932886 + 29 0.038632148379225 0.035044194447210 -0.054249192906832 + 29 -0.124120838026183 -0.157374585282496 -0.069828605474090 + 29 0.000289448806301 0.110266050475244 -0.092821180739429 + 29 -0.119763974178460 -0.128381981216707 -0.071529315629013 + 29 0.037848868690925 -0.053289876853645 0.068644947533962 + 29 -0.112314776972912 0.038030266827352 0.027026392113416 + 29 -0.092538073290826 -0.026008014456778 0.013096668798747 + 29 0.127903975524875 0.090509085634481 -0.088599038511298 + 29 -0.177206656248249 0.007683968450484 0.078604894503172 + 29 -0.052956628539653 -0.023466293347705 -0.051521031437532 + 29 0.098052063774498 0.160117173934378 0.000275326504127 + 29 0.163592542313658 -0.115358310995655 -0.129952098047187 + 29 0.148229884882307 -0.252306511860349 -0.114984130148960 + 29 -0.172782663437242 0.152718892538904 0.029706152863053 + 29 -0.021101195998641 -0.108090109296351 0.072210404934649 + 29 0.160982131106352 0.062702608141580 -0.054906574033046 + 29 0.080163706076651 -0.079158410689104 -0.038365048338232 + 29 -0.034780509595600 -0.151722164314304 0.145549127343263 + 29 -0.152922850473814 -0.124879646721027 0.137996259666070 + 29 0.021841154212962 -0.029147508338743 0.044992082515491 + 29 0.077727935349877 0.008944895818889 -0.068124217741338 + 29 -0.029588719592601 0.012256237180188 0.092039415375308 + 29 0.011207920377638 0.195319272736763 -0.132026060907489 + 29 -0.118438388568325 -0.187998181505679 0.173732709352807 + 29 0.150836619233886 0.136091599852783 -0.119872822171808 + 29 0.179602567395600 -0.015442167978892 -0.095268484761600 + 29 0.183588669290801 0.100403449478338 0.069255426863792 + 29 0.058098410728692 0.034533340616457 0.154782059958833 + 29 -0.153605801858145 0.059571279553594 -0.020689447880081 + 29 0.102839913370347 0.013735936988693 0.158381181321022 + 29 0.119600644935580 -0.058161905383378 -0.042348453678071 + 29 -0.167246369073997 0.164640590616535 -0.154107071333174 + 29 -0.187827665326551 -0.161362504692636 0.089311103373910 + 29 0.086377356911907 0.056119124488466 -0.048351693950261 + 29 -0.141908316073826 0.025762149137420 -0.111843550513130 + 29 -0.066186402552291 0.033259475944004 0.155209037282961 + 29 0.052300875611895 0.056284382993881 -0.113916965016652 + 29 -0.103045690155274 0.030728919256438 -0.041949313122015 + 29 0.005775020479203 0.054063660288642 -0.031459317311346 + 29 0.049920920780782 -0.091737496779719 -0.001287610836536 + 29 -0.170361188016651 -0.170693233892518 -0.052509608671902 + 29 -0.084401859958820 0.071300097204103 0.148373930980483 + 29 0.051008041377957 -0.171606405188729 0.098880347974510 + 29 0.120862553100388 -0.065037798308289 0.020249534512081 + 29 -0.152694361582276 -0.078786695417293 -0.188983571259196 + 29 -0.088464412679056 0.045304801092892 -0.089898538798526 + 29 -0.190895426791143 0.053380014326920 0.168559522555136 + 29 0.083761718954826 0.012375121510533 0.043632032155347 + 29 0.149159181431237 0.139151959845035 0.018337415395754 + 29 -0.118441149786922 0.064357344730025 -0.189599076485993 + 29 0.121137739691594 -0.021762701250123 -0.133365949234881 + 29 0.067079523132042 -0.033977736249699 0.071086402483609 + 29 -0.005752350637697 0.123297966843137 0.019841021903604 + 29 -0.168161943823136 0.137030026263342 0.041235767276237 + 29 0.206726166104915 -0.128576325970239 -0.054512555261787 + 29 0.185226939346149 -0.145352076303393 0.015002914584846 + 29 -0.051739863715538 0.075274226072480 0.049763191500233 + 29 0.075656862652986 0.198709854866688 0.177820472932058 + Velocity (bohr/fs) + 29 -0.002707428866282 -0.001472857202236 0.005067641920051 + 29 -0.002327446521990 0.007280892320175 -0.004658785277590 + 29 -0.007091393933180 -0.003952768780854 0.000788203523407 + 29 0.005650969818346 -0.005108597946831 0.005686299243597 + 29 -0.006012714623944 0.002308414743458 -0.008362837040366 + 29 -0.004887464188692 -0.004333363736827 -0.002914139672910 + 29 0.005700911882911 -0.003189543531888 -0.006335440053461 + 29 0.003919841118010 0.001970568216948 -0.006745087551625 + 29 -0.002736996510226 -0.005016029846880 0.001097259872276 + 29 -0.007758777290683 -0.006819733191487 0.006936053520192 + 29 0.007589497125983 0.000535834591255 0.007263854252729 + 29 0.003980640559693 0.005985465744154 0.002265566802110 + 29 0.001368160900371 0.001675101495171 0.006793532404027 + 29 -0.003439927603576 -0.003535113168619 0.004984482311926 + 29 0.006956170868066 0.001227225244430 -0.003945057776901 + 29 -0.006708360777088 -0.007763404766446 0.000007571538378 + 29 -0.001206649054420 0.006898585606406 -0.003784211107653 + 29 -0.004258128021465 -0.005303400293670 -0.002698830658924 + 29 0.003179079203630 -0.001141887740335 0.006606897259622 + 29 -0.004363680388706 -0.001247676815312 0.003787771195741 + 29 -0.003206824349663 -0.002436954442784 0.003791682554326 + 29 0.007677975713948 0.001643791743854 -0.002287607834189 + 29 -0.008058141364425 -0.002820833965755 0.005698011503157 + 29 -0.002059936703830 0.003909260762661 -0.006039756677121 + 29 0.003429835269738 0.007611720750012 0.002959017631711 + 29 0.006408545579623 -0.005637703542501 -0.008338076033801 + 29 0.005866108789057 -0.007434683685040 -0.005680584846656 + 29 -0.006751534848461 0.003696973079105 0.004571682153625 + 29 0.002283911623888 -0.000403928562968 0.000970334862577 + 29 0.007579895483969 0.004207098780538 -0.003221832691905 + 29 0.006031350630012 -0.004415366845812 -0.006506314386913 + 29 0.001831243023254 -0.006778215534828 0.002805641673260 + 29 -0.005934340876375 -0.008393285885834 0.007135689099106 + 29 0.001248851852199 -0.003272006893748 0.004512726177190 + 29 0.003943343350342 -0.000904065980154 -0.007330226295349 + 29 -0.001230368253536 0.001297580723125 0.004508838625255 + 29 0.003544822313289 0.006655071751203 -0.004118607183305 + 29 -0.005293385625513 -0.008134931082900 0.006039062330642 + 29 0.004867863915980 0.005197647113080 0.000721062581770 + 29 0.005641583780181 -0.001918883014147 0.004664523076984 + 29 0.006559923045618 0.005336758331803 0.006920537074224 + 29 0.003585048255550 0.000231377004379 0.007668792227732 + 29 -0.005073042192462 0.001820894182546 0.003061548190590 + 29 0.002577164785164 0.003122144529524 0.007570423592721 + 29 0.005015504546283 -0.005306448468858 0.004071416659043 + 29 -0.004528431670986 0.005315902897111 -0.004120961840875 + 29 -0.006482374107204 -0.005757452425767 0.005962897357577 + 29 0.006526676507778 0.001444758286698 0.001487639007695 + 29 -0.005792461877453 0.001511030904950 -0.006879963543505 + 29 -0.000634437862231 -0.001666871452529 0.005026512631724 + 29 -0.002714387887268 0.003733727322316 -0.006854942994431 + 29 -0.007258644452117 0.000498592714298 -0.002334944360467 + 29 0.003535826457406 0.003787268482547 -0.002774564855672 + 29 -0.001275986000638 -0.000343234857108 0.000517715488274 + 29 -0.008069899975638 -0.006928341945171 -0.002960149898026 + 29 0.000489698246539 0.006393972530527 0.006053074755716 + 29 0.005384593819420 -0.005628783415426 0.001888383843638 + 29 0.007233610299417 -0.001943337088855 0.003632365952170 + 29 -0.008100682569841 -0.005125961300739 -0.004755459578218 + 29 -0.004909666327935 0.003567383164875 -0.005076245948681 + 29 -0.006791938988596 0.004971790003150 0.007582939334828 + 29 0.003549767713379 -0.000709331508889 -0.002828279697577 + 29 0.005105210499570 0.006349655550074 0.001897282680569 + 29 -0.002852505659668 0.004802642001568 -0.007254878464375 + 29 0.006158591671019 -0.000813895857296 -0.005768263926935 + 29 0.001578386721014 0.001338997870912 0.005669477882842 + 29 -0.001598254736757 0.006177467365222 -0.001220986827369 + 29 -0.005996409811286 0.005784564928550 0.004168152665325 + 29 0.007320538962343 -0.005031028689739 -0.002102536114265 + 29 0.006275803589171 -0.007514340363517 -0.000566510256784 + 29 -0.002063741378012 0.003986329467702 0.004509102953276 + 29 0.001336654893780 0.005784096381095 0.006135843266249 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459151E+06 + 29 0.1661377181E+03 -0.1678113714E+04 0.1899813340E+02 + 29 0.1661571508E+03 -0.1678574464E+04 0.1900032720E+02 + 29 0.1661577815E+03 -0.1678421985E+04 0.1900017072E+02 + 29 0.1661662341E+03 -0.1678685585E+04 0.1900180012E+02 + 29 0.1661774528E+03 -0.1678927898E+04 0.1900274949E+02 + 29 0.1661580377E+03 -0.1678184218E+04 0.1899910051E+02 + 29 0.1661545990E+03 -0.1678683166E+04 0.1900137774E+02 + 29 0.1661486713E+03 -0.1678473159E+04 0.1899950138E+02 + 29 0.1661427700E+03 -0.1677987300E+04 0.1899689634E+02 + 29 0.1661637326E+03 -0.1679508147E+04 0.1900337362E+02 + 29 0.1661747057E+03 -0.1678874920E+04 0.1900262567E+02 + 29 0.1661482326E+03 -0.1678335190E+04 0.1899922404E+02 + 29 0.1661539047E+03 -0.1678209544E+04 0.1899938248E+02 + 29 0.1661540266E+03 -0.1678152091E+04 0.1899908574E+02 + 29 0.1661547547E+03 -0.1678375323E+04 0.1899927381E+02 + 29 0.1661789394E+03 -0.1678837725E+04 0.1900276857E+02 + 29 0.1661590557E+03 -0.1678360333E+04 0.1899985969E+02 + 29 0.1661383025E+03 -0.1678318206E+04 0.1899926879E+02 + 29 0.1661473384E+03 -0.1678334538E+04 0.1899900045E+02 + 29 0.1661584848E+03 -0.1678016066E+04 0.1899845039E+02 + 29 0.1661509846E+03 -0.1677970916E+04 0.1899819221E+02 + 29 0.1661566216E+03 -0.1678473476E+04 0.1899967035E+02 + 29 0.1661482934E+03 -0.1678957896E+04 0.1900124788E+02 + 29 0.1661505399E+03 -0.1678261588E+04 0.1899950384E+02 + 29 0.1661439507E+03 -0.1678628505E+04 0.1899905035E+02 + 29 0.1661751387E+03 -0.1679248626E+04 0.1900354705E+02 + 29 0.1661778020E+03 -0.1679026402E+04 0.1900333891E+02 + 29 0.1661470244E+03 -0.1678590831E+04 0.1899911102E+02 + 29 0.1661410171E+03 -0.1677614140E+04 0.1899661362E+02 + 29 0.1661462175E+03 -0.1678691198E+04 0.1900027512E+02 + 29 0.1661707841E+03 -0.1678758509E+04 0.1900168166E+02 + 29 0.1661394816E+03 -0.1678342530E+04 0.1899850689E+02 + 29 0.1661722577E+03 -0.1679463615E+04 0.1900465074E+02 + 29 0.1661409220E+03 -0.1677964858E+04 0.1899778493E+02 + 29 0.1661522373E+03 -0.1678410412E+04 0.1899925873E+02 + 29 0.1661461053E+03 -0.1677847215E+04 0.1899645542E+02 + 29 0.1661618776E+03 -0.1678492329E+04 0.1899969318E+02 + 29 0.1661899332E+03 -0.1679115692E+04 0.1900379019E+02 + 29 0.1661497633E+03 -0.1678168539E+04 0.1899807909E+02 + 29 0.1661430343E+03 -0.1678233434E+04 0.1899817024E+02 + 29 0.1661629003E+03 -0.1679054680E+04 0.1900291649E+02 + 29 0.1661614457E+03 -0.1678413354E+04 0.1899961109E+02 + 29 0.1661467272E+03 -0.1678076819E+04 0.1899773000E+02 + 29 0.1661654936E+03 -0.1678465547E+04 0.1900069816E+02 + 29 0.1661577545E+03 -0.1678442748E+04 0.1899975772E+02 + 29 0.1661566768E+03 -0.1678388827E+04 0.1899984455E+02 + 29 0.1661585571E+03 -0.1678957643E+04 0.1900209579E+02 + 29 0.1661447032E+03 -0.1678209167E+04 0.1899813935E+02 + 29 0.1661716877E+03 -0.1678521700E+04 0.1900066876E+02 + 29 0.1661440232E+03 -0.1677954876E+04 0.1899722069E+02 + 29 0.1661625336E+03 -0.1678448878E+04 0.1899991066E+02 + 29 0.1661594409E+03 -0.1678254890E+04 0.1899935368E+02 + 29 0.1661419793E+03 -0.1678005919E+04 0.1899760393E+02 + 29 0.1661235693E+03 -0.1677666472E+04 0.1899528682E+02 + 29 0.1661623180E+03 -0.1679115439E+04 0.1900354342E+02 + 29 0.1661606607E+03 -0.1678520234E+04 0.1900055592E+02 + 29 0.1661612264E+03 -0.1678327391E+04 0.1899988584E+02 + 29 0.1661508556E+03 -0.1678449420E+04 0.1900001821E+02 + 29 0.1661606105E+03 -0.1679083648E+04 0.1900281308E+02 + 29 0.1661434629E+03 -0.1678383616E+04 0.1899970113E+02 + 29 0.1661721283E+03 -0.1679154658E+04 0.1900332585E+02 + 29 0.1661406736E+03 -0.1677853419E+04 0.1899682343E+02 + 29 0.1661603070E+03 -0.1678460662E+04 0.1900089190E+02 + 29 0.1661621634E+03 -0.1678631573E+04 0.1900042023E+02 + 29 0.1661524833E+03 -0.1678527892E+04 0.1900039426E+02 + 29 0.1661571300E+03 -0.1678042208E+04 0.1899845834E+02 + 29 0.1661535747E+03 -0.1678104164E+04 0.1899969958E+02 + 29 0.1661603307E+03 -0.1678673893E+04 0.1900091243E+02 + 29 0.1661441413E+03 -0.1678716485E+04 0.1900018196E+02 + 29 0.1661683977E+03 -0.1678756292E+04 0.1900237864E+02 + 29 0.1661563474E+03 -0.1678109936E+04 0.1899833947E+02 + 29 0.1661504074E+03 -0.1678525292E+04 0.1899979339E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5000000000E+01, Etot,Ep,Ek (eV) = -0.3576783375E+06 -0.3576826444E+06 0.4306869450E+01, SCF = 3 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5000000000E+01 0.46277E+03 0.30000E+03 0.54153E+03 0.10000E+03 0.27077E+04 + TOTAL MOMENTUM + 0.69851E+00 -0.65805E+00 0.29230E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4966317799E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732055E+03 -0.111336E+00 -0.372761E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.111363E+00 0.731658E+03 -0.380083E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.372779E+00 -0.380085E+00 0.731921E+03 + Pressure Internal(Hartree/bohr^3) + -0.4663848025E-02 0.7093960018E-06 0.2374879822E-05 + 0.7093960018E-06 -0.4661316431E-02 0.2421473898E-05 + 0.2374879822E-05 0.2421473898E-05 -0.4662992304E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999311295587525 0.999624909181598 0.001939001307395 1 1 1 + 29 0.166081281520633 0.168516143315987 0.998228878321032 1 1 1 + 29 0.164865491039693 0.999000906809246 0.250307154022429 1 1 1 + 29 0.001433397126557 0.165364294965099 0.252163057844243 1 1 1 + 29 0.998480311896306 0.000589244230090 0.496816113554861 1 1 1 + 29 0.165422432146691 0.165568399001683 0.498886639092011 1 1 1 + 29 0.168114329786154 0.999192832803367 0.747588232321670 1 1 1 + 29 0.000997015548574 0.167172694467430 0.747433864496290 1 1 1 + 29 0.999303815687526 0.332067652348496 0.000407831933264 1 1 1 + 29 0.164699205297428 0.498270786825572 0.002637130599252 1 1 1 + 29 0.168597676159268 0.333469093476917 0.252753276438597 1 1 1 + 29 0.001011219289798 0.501519478501230 0.250857943912032 1 1 1 + 29 0.000348997544099 0.333760012056382 0.502594892197724 1 1 1 + 29 0.165793405795896 0.499100168303822 0.501885706290086 1 1 1 + 29 0.168424408923644 0.333645529493262 0.748501088428243 1 1 1 + 29 0.998298608084591 0.498030083229720 0.749995230281149 1 1 1 + 29 0.999695531043910 0.668414958642433 0.998557962357097 1 1 1 + 29 0.165583462147599 0.831986206643822 0.998970788181321 1 1 1 + 29 0.167471331949835 0.666374684756727 0.252507861779801 1 1 1 + 29 0.998891089212400 0.833021293845783 0.251436169913089 1 1 1 + 29 0.999184305712064 0.666049691723088 0.501436273335896 1 1 1 + 29 0.168612881531293 0.833754697915412 0.499124701259031 1 1 1 + 29 0.164620615754792 0.665955474140477 0.752164720222229 1 1 1 + 29 0.999476628024205 0.834318061801979 0.747708920756651 1 1 1 + 29 0.334205718512990 0.001931966500157 0.001119872330916 1 1 1 + 29 0.501628635526562 0.165235910283684 0.996830163258403 1 1 1 + 29 0.501490628734118 0.998106036876840 0.247837987441038 1 1 1 + 29 0.331617357783102 0.167610222208029 0.251733826586628 1 1 1 + 29 0.333908054386075 0.999890346333213 0.500375199774922 1 1 1 + 29 0.501923917682601 0.167732374139252 0.498774862331362 1 1 1 + 29 0.501527299348695 0.998880251755794 0.747533328371964 1 1 1 + 29 0.333792744601490 0.164945347834436 0.751077551017202 1 1 1 + 29 0.331825281049913 0.331207099891546 0.002715188192189 1 1 1 + 29 0.500316630539847 0.499172480232147 0.001712776705531 1 1 1 + 29 0.501000498204820 0.333106111881573 0.247218575633677 1 1 1 + 29 0.333020932238253 0.500328441592559 0.251716180546291 1 1 1 + 29 0.334228578562595 0.335026645706358 0.498427125521454 1 1 1 + 29 0.498655877104210 0.497934141398813 0.502304106397821 1 1 1 + 29 0.501239034721459 0.334654620708986 0.750260047076850 1 1 1 + 29 0.334769725084830 0.499514700471188 0.751754856009346 1 1 1 + 29 0.335001860390475 0.668020380492054 0.002626557945161 1 1 1 + 29 0.500908569992233 0.833394177169034 0.002918760507169 1 1 1 + 29 0.498708947292152 0.667130142717701 0.251156440642737 1 1 1 + 29 0.333990909519924 0.834122131591490 0.252881977963779 1 1 1 + 29 0.334607481274834 0.665323607133129 0.501536145539053 1 1 1 + 29 0.498845264281010 0.834686670162342 0.498423763844628 1 1 1 + 29 0.498350755010298 0.665202258124753 0.752266568494826 1 1 1 + 29 0.334986276596448 0.833702074981827 0.750557775182362 1 1 1 + 29 0.665194975891608 0.000383017030199 0.997384179674916 1 1 1 + 29 0.833168765921577 0.166248425627153 0.001919035534897 1 1 1 + 29 0.832652427517623 0.000946141933303 0.247393455350537 1 1 1 + 29 0.664827876675432 0.166794526919404 0.249111940162889 1 1 1 + 29 0.667558983423882 0.000959495518695 0.498946455355068 1 1 1 + 29 0.833015222273578 0.166573329702130 0.500195934331012 1 1 1 + 29 0.831285310740681 0.998239707943218 0.748874001592054 1 1 1 + 29 0.666784219661783 0.168284917037617 0.752306489550759 1 1 1 + 29 0.668028677837972 0.331901128234472 0.000725446834318 1 1 1 + 29 0.835167357663425 0.499505047108137 0.001377139185952 1 1 1 + 29 0.831278691395027 0.332034542390777 0.248179927429657 1 1 1 + 29 0.665421530830631 0.500903457909054 0.248069011497503 1 1 1 + 29 0.664939392856293 0.334591676040054 0.502887978624456 1 1 1 + 29 0.834235211710134 0.499821886370934 0.498934259352220 1 1 1 + 29 0.834632189344669 0.334945323565690 0.750719876581043 1 1 1 + 29 0.665938350492197 0.501216526551046 0.747233896302482 1 1 1 + 29 0.668229075490903 0.666459468961141 0.997802481749642 1 1 1 + 29 0.833736655051563 0.833668780261683 0.002153239365879 1 1 1 + 29 0.832929803434969 0.668233842511178 0.249540038633858 1 1 1 + 29 0.665141726907668 0.834802544881619 0.251582091464127 1 1 1 + 29 0.668528611854463 0.665387835776453 0.499198029345169 1 1 1 + 29 0.834930235794595 0.831427062234248 0.499787381785915 1 1 1 + 29 0.832809040985158 0.667677753358450 0.751711799096891 1 1 1 + 29 0.667009329640552 0.834806988372599 0.752341449376822 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000688704412475 -0.000375090818402 0.001939001307395 1 1 1 + 29 0.166081281520633 0.168516143315987 -0.001771121678968 1 1 1 + 29 0.164865491039693 -0.000999093190754 0.250307154022429 1 1 1 + 29 0.001433397126557 0.165364294965099 0.252163057844243 1 1 1 + 29 -0.001519688103694 0.000589244230090 0.496816113554861 1 1 1 + 29 0.165422432146691 0.165568399001684 0.498886639092011 1 1 1 + 29 0.168114329786154 -0.000807167196633 0.747588232321670 1 1 1 + 29 0.000997015548574 0.167172694467431 0.747433864496290 1 1 1 + 29 -0.000696184312474 0.332067652348496 0.000407831933264 1 1 1 + 29 0.164699205297428 0.498270786825572 0.002637130599252 1 1 1 + 29 0.168597676159268 0.333469093476917 0.252753276438597 1 1 1 + 29 0.001011219289798 0.501519478501230 0.250857943912032 1 1 1 + 29 0.000348997544099 0.333760012056381 0.502594892197724 1 1 1 + 29 0.165793405795896 0.499100168303822 0.501885706290086 1 1 1 + 29 0.168424408923644 0.333645529493262 0.748501088428243 1 1 1 + 29 -0.001701391915409 0.498030083229721 0.749995230281149 1 1 1 + 29 -0.000304468956090 0.668414958642433 -0.001442037642903 1 1 1 + 29 0.165583462147599 0.831986206643823 -0.001029211818679 1 1 1 + 29 0.167471331949835 0.666374684756727 0.252507861779802 1 1 1 + 29 -0.001108910787600 0.833021293845783 0.251436169913089 1 1 1 + 29 -0.000815694287936 0.666049691723088 0.501436273335896 1 1 1 + 29 0.168612881531293 0.833754697915411 0.499124701259031 1 1 1 + 29 0.164620615754792 0.665955474140478 0.752164720222229 1 1 1 + 29 -0.000523371975795 0.834318061801979 0.747708920756651 1 1 1 + 29 0.334205718512990 0.001931966500156 0.001119872330917 1 1 1 + 29 0.501628635526562 0.165235910283684 -0.003169836741597 1 1 1 + 29 0.501490628734119 -0.001893963123160 0.247837987441038 1 1 1 + 29 0.331617357783102 0.167610222208029 0.251733826586628 1 1 1 + 29 0.333908054386075 -0.000109653666787 0.500375199774922 1 1 1 + 29 0.501923917682601 0.167732374139252 0.498774862331363 1 1 1 + 29 0.501527299348695 -0.001119748244206 0.747533328371964 1 1 1 + 29 0.333792744601490 0.164945347834436 0.751077551017202 1 1 1 + 29 0.331825281049913 0.331207099891546 0.002715188192189 1 1 1 + 29 0.500316630539847 0.499172480232147 0.001712776705531 1 1 1 + 29 0.501000498204820 0.333106111881573 0.247218575633677 1 1 1 + 29 0.333020932238253 0.500328441592559 0.251716180546291 1 1 1 + 29 0.334228578562596 0.335026645706357 0.498427125521454 1 1 1 + 29 0.498655877104210 0.497934141398814 0.502304106397821 1 1 1 + 29 0.501239034721459 0.334654620708986 0.750260047076850 1 1 1 + 29 0.334769725084830 0.499514700471188 0.751754856009346 1 1 1 + 29 0.335001860390475 0.668020380492054 0.002626557945160 1 1 1 + 29 0.500908569992233 0.833394177169034 0.002918760507169 1 1 1 + 29 0.498708947292153 0.667130142717701 0.251156440642737 1 1 1 + 29 0.333990909519924 0.834122131591490 0.252881977963779 1 1 1 + 29 0.334607481274834 0.665323607133129 0.501536145539054 1 1 1 + 29 0.498845264281011 0.834686670162342 0.498423763844628 1 1 1 + 29 0.498350755010298 0.665202258124753 0.752266568494827 1 1 1 + 29 0.334986276596448 0.833702074981827 0.750557775182362 1 1 1 + 29 0.665194975891608 0.000383017030199 -0.002615820325083 1 1 1 + 29 0.833168765921577 0.166248425627152 0.001919035534897 1 1 1 + 29 0.832652427517623 0.000946141933303 0.247393455350537 1 1 1 + 29 0.664827876675432 0.166794526919404 0.249111940162888 1 1 1 + 29 0.667558983423882 0.000959495518695 0.498946455355068 1 1 1 + 29 0.833015222273578 0.166573329702130 0.500195934331012 1 1 1 + 29 0.831285310740681 -0.001760292056782 0.748874001592054 1 1 1 + 29 0.666784219661783 0.168284917037617 0.752306489550759 1 1 1 + 29 0.668028677837972 0.331901128234472 0.000725446834318 1 1 1 + 29 0.835167357663425 0.499505047108137 0.001377139185952 1 1 1 + 29 0.831278691395027 0.332034542390777 0.248179927429657 1 1 1 + 29 0.665421530830631 0.500903457909053 0.248069011497503 1 1 1 + 29 0.664939392856293 0.334591676040055 0.502887978624456 1 1 1 + 29 0.834235211710134 0.499821886370934 0.498934259352220 1 1 1 + 29 0.834632189344669 0.334945323565690 0.750719876581043 1 1 1 + 29 0.665938350492197 0.501216526551046 0.747233896302482 1 1 1 + 29 0.668229075490903 0.666459468961141 -0.002197518250358 1 1 1 + 29 0.833736655051563 0.833668780261683 0.002153239365879 1 1 1 + 29 0.832929803434969 0.668233842511178 0.249540038633858 1 1 1 + 29 0.665141726907668 0.834802544881619 0.251582091464127 1 1 1 + 29 0.668528611854463 0.665387835776453 0.499198029345168 1 1 1 + 29 0.834930235794595 0.831427062234248 0.499787381785915 1 1 1 + 29 0.832809040985158 0.667677753358450 0.751711799096891 1 1 1 + 29 0.667009329640552 0.834806988372599 0.752341449376822 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.096219733067299 -0.056201566411774 0.236151606724170 + 29 0.039710504835556 0.221306415274218 -0.087138253406464 + 29 -0.204629295458968 -0.025168205982081 0.101322489409491 + 29 0.133136368836689 -0.228682674618366 0.132074871052762 + 29 -0.043299911527824 0.116050007400712 -0.217465408727306 + 29 -0.186001798846002 -0.076853929544177 -0.122665409409951 + 29 0.158605376429156 -0.039680846573839 -0.161655357581737 + 29 0.134565751603256 0.149488185015055 -0.153485309792746 + 29 -0.089889019151145 -0.003780850361306 -0.082522054396652 + 29 -0.159929058794707 -0.142804268250464 0.136854751828680 + 29 0.283610194816601 0.005459737384998 0.045088903860337 + 29 0.117342704258070 0.151345890940423 0.001561773302966 + 29 0.064255096966888 0.066352906590329 0.268797387016657 + 29 -0.085933277994858 -0.137939291457303 -0.005894112935167 + 29 0.048367011653162 0.043285261679294 -0.064938151168318 + 29 -0.152366265594304 -0.194503195688592 -0.084243682418819 + 29 0.004351647570300 0.135783176171012 -0.116005969455566 + 29 -0.142988419441407 -0.158596094450431 -0.087208615522769 + 29 0.047158613763692 -0.065478373537506 0.082063066502894 + 29 -0.138875031608696 0.047248552478936 0.034945761602694 + 29 -0.113255127482146 -0.029197078748857 0.016765572872121 + 29 0.157695941918745 0.110131541167572 -0.108472526355882 + 29 -0.214123203765163 0.010046919472641 0.098722725392830 + 29 -0.065410127597322 -0.029251144039556 -0.064687977679899 + 29 0.120063767534740 0.196061131553914 -0.000172662597008 + 29 0.199455276673725 -0.142837914311058 -0.157283586134848 + 29 0.181578711098504 -0.309851618622488 -0.143697448235589 + 29 -0.209199190444941 0.189164540483433 0.030921807072376 + 29 -0.025625891913026 -0.133004938945945 0.087301936281321 + 29 0.197743264178032 0.078922926100978 -0.068928349731854 + 29 0.099945367831742 -0.097145305762001 -0.045467697173706 + 29 -0.041400359476042 -0.182922574549286 0.178751361957273 + 29 -0.190682859484801 -0.157743803151030 0.170528895059621 + 29 0.026443065990452 -0.036930495041150 0.054203853956568 + 29 0.095483370218786 0.008378385399307 -0.085033006037827 + 29 -0.038058765937160 0.012949862557686 0.112802782764528 + 29 0.012901368368445 0.237512236292020 -0.162338026794372 + 29 -0.144010529912872 -0.232050279770210 0.215171213101269 + 29 0.184243187818118 0.166786978103221 -0.148716307106478 + 29 0.219333796189095 -0.017315702048828 -0.115295189168182 + 29 0.221922805580248 0.121816964050702 0.082371110144403 + 29 0.071176522693986 0.042630727361682 0.191055783018638 + 29 -0.187575727983958 0.074470083637960 -0.026457805253720 + 29 0.126143465478427 0.016103517020559 0.194557054901336 + 29 0.145779811428528 -0.071266082475791 -0.050705119120603 + 29 -0.202275224710239 0.198827136928961 -0.187709878440695 + 29 -0.228451764083222 -0.195394830461504 0.106353984816245 + 29 0.104244378893818 0.066361673644166 -0.058468671829844 + 29 -0.176062126400167 0.032063990801556 -0.138131393534481 + 29 -0.082198782468911 0.041693273672819 0.190308484351049 + 29 0.063454592867365 0.068555486887356 -0.139971294873802 + 29 -0.127585440118655 0.040633353161696 -0.051095605772802 + 29 0.008726794623426 0.064576612372619 -0.036888283350368 + 29 0.059439826894928 -0.111630231666832 -0.002212656078789 + 29 -0.211080997354173 -0.209643767233625 -0.064487812721747 + 29 -0.105516448249311 0.088561794466849 0.185129749388798 + 29 0.064545815435448 -0.212695495715935 0.121314205298663 + 29 0.145661697824586 -0.080739545268219 0.022118133133719 + 29 -0.187881049001830 -0.097505577008967 -0.231974420589718 + 29 -0.108475837638792 0.054321434869633 -0.109030851240232 + 29 -0.236552208348402 0.065310120102478 0.207177178588465 + 29 0.100120842200623 0.015116389644630 0.054148687844311 + 29 0.183819687202766 0.172547999960798 0.022922925442681 + 29 -0.145279264733184 0.077105886067478 -0.233188377331407 + 29 0.149299783821038 -0.024956567347094 -0.162809444953706 + 29 0.080494864196390 -0.042116232134285 0.087502646959483 + 29 -0.008921682540773 0.153716634201518 0.025134979717585 + 29 -0.209093805676961 0.169675944965717 0.049952189620296 + 29 0.249934474985303 -0.155058406980967 -0.062821885608667 + 29 0.226452247291496 -0.178195718563787 0.017614380889894 + 29 -0.065577647487917 0.092626336955361 0.061725495468425 + 29 0.091780616811863 0.244387726747346 0.216188735091431 + Velocity (bohr/fs) + 29 -0.002568905247397 -0.001396355688902 0.004793920441706 + 29 -0.002239245806976 0.006918538938748 -0.004440408985445 + 29 -0.006740940441847 -0.003779774794234 0.000729172903893 + 29 0.005379506128109 -0.004835378711376 0.005413722103938 + 29 -0.005748584355442 0.002181730933470 -0.007955626388839 + 29 -0.004634316975592 -0.004131161082904 -0.002760447188307 + 29 0.005420515425480 -0.003045157583979 -0.006027669455915 + 29 0.003720528960705 0.001849361855746 -0.006422153091566 + 29 -0.002598541902394 -0.004803995231079 0.001072281023787 + 29 -0.007391236662585 -0.006496181668918 0.006609236528890 + 29 0.007198314697968 0.000511741353708 0.006946484382479 + 29 0.003783258241163 0.005694594411417 0.002169490819950 + 29 0.001294130301168 0.001587688075776 0.006439071156356 + 29 -0.003273151227968 -0.003351345831852 0.004776420906590 + 29 0.006651335573676 0.001164600009983 -0.003762366524515 + 29 -0.006387336936628 -0.007387411366691 0.000028891906047 + 29 -0.001156542273295 0.006573834699267 -0.003595696420357 + 29 -0.004042104064068 -0.005040003761746 -0.002563008162909 + 29 0.003033409851857 -0.001077172816851 0.006307806756261 + 29 -0.004144840212448 -0.001207169433607 0.003619731979521 + 29 -0.003043023979979 -0.002326688763512 0.003627988519560 + 29 0.007314884427213 0.001546465183026 -0.002163699923589 + 29 -0.007664208751344 -0.002704663686582 0.005433415343934 + 29 -0.001956659744348 0.003752218715211 -0.005769368626296 + 29 0.003254923110089 0.007241504060785 0.002834529897154 + 29 0.006087976567203 -0.005364286593480 -0.007946987390354 + 29 0.005573026113867 -0.007042985106475 -0.005405295897122 + 29 -0.006413878519307 0.003493440873766 0.004370855916700 + 29 0.002194399795951 -0.000353076114562 0.000907114087242 + 29 0.007210659819511 0.004010233216094 -0.003068911715002 + 29 0.005752341663479 -0.004204869908059 -0.006220847356759 + 29 0.001764909714717 -0.006446085181196 0.002642073455938 + 29 -0.005636450214319 -0.008000522569048 0.006792189746301 + 29 0.001189536617891 -0.003125087042118 0.004308963241579 + 29 0.003753136755524 -0.000868468749916 -0.007000364426503 + 29 -0.001169111048406 0.001239456906730 0.004290401604542 + 29 0.003392320621846 0.006314331573469 -0.003904012532657 + 29 -0.005033855395545 -0.007733734833265 0.005730404518733 + 29 0.004616032845098 0.004936466003309 0.000728452866082 + 29 0.005348237185859 -0.001833563029156 0.004497879255742 + 29 0.006227022365662 0.005081053537509 0.006608124071650 + 29 0.003416084312329 0.000210806554077 0.007297627062461 + 29 -0.004811723178229 0.001725471288326 0.002939383502645 + 29 0.002436594548721 0.002986618318859 0.007202399155140 + 29 0.004767251870780 -0.005065051027145 0.003913218458780 + 29 -0.004286041855648 0.005041237751376 -0.003899603564755 + 29 -0.006151223263533 -0.005465155614218 0.005684583146373 + 29 0.006225354819772 0.001366781471206 0.001440062863521 + 29 -0.005504139839219 0.001439346783853 -0.006555444635370 + 29 -0.000586909615400 -0.001607280073764 0.004766541945023 + 29 -0.002616462524563 0.003559131969546 -0.006530926984216 + 29 -0.006920912810499 0.000467596473199 -0.002223655352085 + 29 0.003385052516787 0.003611291590341 -0.002648251523439 + 29 -0.001237669987396 -0.000300234194754 0.000496428993750 + 29 -0.007676861414189 -0.006583479105051 -0.002819197107215 + 29 0.000495772027388 0.006102553239523 0.005751608255030 + 29 0.005141857703638 -0.005338030633071 0.001778022056023 + 29 0.006891890685322 -0.001841115267066 0.003473617351046 + 29 -0.007712088699242 -0.004885574276794 -0.004496295614583 + 29 -0.004675477985286 0.003403326364493 -0.004834770941082 + 29 -0.006446197531679 0.004745978313942 0.007211186454906 + 29 0.003374618438063 -0.000683354020982 -0.002723038904242 + 29 0.004843690333902 0.006038775403942 0.001811677190084 + 29 -0.002695474315695 0.004580747255782 -0.006890317612941 + 29 0.005861543924671 -0.000773097167584 -0.005484020825906 + 29 0.001491264424611 0.001293359022323 0.005408713773303 + 29 -0.001528962029372 0.005878701872847 -0.001175941801877 + 29 -0.005691182151720 0.005498157133832 0.003980009165680 + 29 0.006948458691325 -0.004779559235282 -0.001997612163123 + 29 0.005953988377354 -0.007152802885751 -0.000547260549944 + 29 -0.001960451734515 0.003795060503035 0.004303765961002 + 29 0.001256911533439 0.005478552610312 0.005822397272998 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459302E+06 + 29 0.1661292187E+03 -0.1677746183E+04 0.1899666979E+02 + 29 0.1661586606E+03 -0.1678681929E+04 0.1900057278E+02 + 29 0.1661588775E+03 -0.1678378774E+04 0.1900019208E+02 + 29 0.1661748940E+03 -0.1678936175E+04 0.1900322296E+02 + 29 0.1661924948E+03 -0.1679417098E+04 0.1900517709E+02 + 29 0.1661558716E+03 -0.1677975386E+04 0.1899811497E+02 + 29 0.1661590870E+03 -0.1678831633E+04 0.1900248011E+02 + 29 0.1661485842E+03 -0.1678429307E+04 0.1899939495E+02 + 29 0.1661318844E+03 -0.1677578691E+04 0.1899430657E+02 + 29 0.1661829038E+03 -0.1680527568E+04 0.1900756490E+02 + 29 0.1661858283E+03 -0.1679305946E+04 0.1900441930E+02 + 29 0.1661454863E+03 -0.1678190152E+04 0.1899852051E+02 + 29 0.1661521592E+03 -0.1678025337E+04 0.1899880016E+02 + 29 0.1661509834E+03 -0.1677932992E+04 0.1899827099E+02 + 29 0.1661517275E+03 -0.1678290960E+04 0.1899849821E+02 + 29 0.1661933796E+03 -0.1679255081E+04 0.1900492847E+02 + 29 0.1661600401E+03 -0.1678297822E+04 0.1899963998E+02 + 29 0.1661328387E+03 -0.1678153304E+04 0.1899869015E+02 + 29 0.1661434072E+03 -0.1678170405E+04 0.1899830426E+02 + 29 0.1661557785E+03 -0.1677672725E+04 0.1899724547E+02 + 29 0.1661454797E+03 -0.1677570471E+04 0.1899671683E+02 + 29 0.1661588836E+03 -0.1678464078E+04 0.1899978835E+02 + 29 0.1661538324E+03 -0.1679358027E+04 0.1900275328E+02 + 29 0.1661476557E+03 -0.1678124935E+04 0.1899897661E+02 + 29 0.1661418911E+03 -0.1678730602E+04 0.1899887185E+02 + 29 0.1661933089E+03 -0.1680069288E+04 0.1900680546E+02 + 29 0.1661933975E+03 -0.1679593478E+04 0.1900583958E+02 + 29 0.1661453422E+03 -0.1678690526E+04 0.1899862446E+02 + 29 0.1661274319E+03 -0.1676923938E+04 0.1899341687E+02 + 29 0.1661470462E+03 -0.1678871835E+04 0.1900084201E+02 + 29 0.1661788611E+03 -0.1679029252E+04 0.1900268986E+02 + 29 0.1661324903E+03 -0.1678200251E+04 0.1899733402E+02 + 29 0.1661934372E+03 -0.1680473756E+04 0.1900908271E+02 + 29 0.1661302117E+03 -0.1677528067E+04 0.1899549920E+02 + 29 0.1661484054E+03 -0.1678376149E+04 0.1899846258E+02 + 29 0.1661338647E+03 -0.1677355509E+04 0.1899369821E+02 + 29 0.1661643188E+03 -0.1678515786E+04 0.1899941417E+02 + 29 0.1662113356E+03 -0.1679817937E+04 0.1900698749E+02 + 29 0.1661416759E+03 -0.1677920030E+04 0.1899609809E+02 + 29 0.1661349770E+03 -0.1678052468E+04 0.1899642961E+02 + 29 0.1661758395E+03 -0.1679635387E+04 0.1900566558E+02 + 29 0.1661616184E+03 -0.1678428974E+04 0.1899920295E+02 + 29 0.1661384505E+03 -0.1677703549E+04 0.1899567544E+02 + 29 0.1661696175E+03 -0.1678499754E+04 0.1900097134E+02 + 29 0.1661590156E+03 -0.1678449476E+04 0.1899973650E+02 + 29 0.1661574684E+03 -0.1678343459E+04 0.1899950076E+02 + 29 0.1661665494E+03 -0.1679399473E+04 0.1900382923E+02 + 29 0.1661371119E+03 -0.1677937303E+04 0.1899657815E+02 + 29 0.1661759888E+03 -0.1678643644E+04 0.1900079273E+02 + 29 0.1661352745E+03 -0.1677523450E+04 0.1899502592E+02 + 29 0.1661660345E+03 -0.1678440910E+04 0.1899996064E+02 + 29 0.1661569256E+03 -0.1678102401E+04 0.1899829730E+02 + 29 0.1661313827E+03 -0.1677608730E+04 0.1899535828E+02 + 29 0.1661044920E+03 -0.1676969663E+04 0.1899177961E+02 + 29 0.1661769663E+03 -0.1679731709E+04 0.1900675913E+02 + 29 0.1661623954E+03 -0.1678593410E+04 0.1900065448E+02 + 29 0.1661614540E+03 -0.1678237921E+04 0.1899931442E+02 + 29 0.1661512915E+03 -0.1678475411E+04 0.1900023193E+02 + 29 0.1661733785E+03 -0.1679595226E+04 0.1900537683E+02 + 29 0.1661397066E+03 -0.1678306946E+04 0.1899933347E+02 + 29 0.1661885996E+03 -0.1679835863E+04 0.1900645412E+02 + 29 0.1661298489E+03 -0.1677350418E+04 0.1899443890E+02 + 29 0.1661627962E+03 -0.1678454910E+04 0.1900115557E+02 + 29 0.1661663947E+03 -0.1678798216E+04 0.1900088354E+02 + 29 0.1661540512E+03 -0.1678566448E+04 0.1900074431E+02 + 29 0.1661533040E+03 -0.1677697017E+04 0.1899708260E+02 + 29 0.1661507468E+03 -0.1677813615E+04 0.1899893512E+02 + 29 0.1661655387E+03 -0.1678870939E+04 0.1900171450E+02 + 29 0.1661451620E+03 -0.1678877734E+04 0.1900060277E+02 + 29 0.1661785941E+03 -0.1679076320E+04 0.1900413227E+02 + 29 0.1661523472E+03 -0.1677806679E+04 0.1899699158E+02 + 29 0.1661495854E+03 -0.1678550322E+04 0.1899945196E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6000000000E+01, Etot,Ep,Ek (eV) = -0.3576787407E+06 -0.3576825765E+06 0.3835789266E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6000000000E+01 0.41215E+03 0.30000E+03 0.51997E+03 0.10000E+03 0.31198E+04 + TOTAL MOMENTUM + 0.66469E+00 -0.62559E+00 0.27811E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5427527647E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.735039E+03 -0.220142E+00 -0.293517E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.220158E+00 0.734915E+03 -0.320208E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.293520E+00 -0.320190E+00 0.735022E+03 + Pressure Internal(Hartree/bohr^3) + -0.4682855892E-02 0.1402551203E-05 0.1869975219E-05 + 0.1402551203E-05 -0.4682067243E-02 0.2039952937E-05 + 0.1869975219E-05 0.2039952937E-05 -0.4682744675E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999189943315121 0.999558974122996 0.002278097422752 1 1 1 + 29 0.165974638385887 0.168843231893473 0.997913408251507 1 1 1 + 29 0.164546721964180 0.998821540927610 0.250358046218809 1 1 1 + 29 0.001687996789732 0.165136209399449 0.252547406387508 1 1 1 + 29 0.998207552987182 0.000692066893984 0.496251546933932 1 1 1 + 29 0.165203598884115 0.165372703230133 0.498691240342586 1 1 1 + 29 0.168370699436518 0.999048463133364 0.747160449499774 1 1 1 + 29 0.001172802728740 0.167259495713179 0.746977888690347 1 1 1 + 29 0.999181011414794 0.331839485872133 0.000485098016213 1 1 1 + 29 0.164349234356835 0.497963211908717 0.003106610607706 1 1 1 + 29 0.168937618879442 0.333493363370567 0.253247747595087 1 1 1 + 29 0.001190106508720 0.501788917811992 0.251012505878321 1 1 1 + 29 0.000410020551072 0.333834964588751 0.503050864706107 1 1 1 + 29 0.165638529498213 0.498941941137139 0.502226092722175 1 1 1 + 29 0.168740013693061 0.333700546267409 0.748233696839170 1 1 1 + 29 0.997996270183920 0.497680535602232 0.749998171918170 1 1 1 + 29 0.999640564123893 0.668726271193132 0.998302981479458 1 1 1 + 29 0.165392458799725 0.831747911480067 0.998789085489249 1 1 1 + 29 0.167615091339205 0.666323975919779 0.252956438961245 1 1 1 + 29 0.998695177085721 0.832963622332961 0.251693713038427 1 1 1 + 29 0.999040551537342 0.665939376527191 0.501694595316442 1 1 1 + 29 0.168959241296398 0.833827386402146 0.498971672561434 1 1 1 + 29 0.164258057178983 0.665826930647210 0.752550821532472 1 1 1 + 29 0.999384142509362 0.834496499042221 0.747298525687736 1 1 1 + 29 0.334359490454429 0.002274572548651 0.001321837160897 1 1 1 + 29 0.501916424550201 0.164982101354102 0.996265581335638 1 1 1 + 29 0.501754082200377 0.997773655792132 0.247454361103600 1 1 1 + 29 0.331314156296682 0.167774841012166 0.252044930205131 1 1 1 + 29 0.334012468880825 0.999874504445894 0.500438917420664 1 1 1 + 29 0.502265046854591 0.167922311300044 0.498556921900018 1 1 1 + 29 0.501799840885763 0.998681196566184 0.747090563531967 1 1 1 + 29 0.333876868272343 0.164640432885846 0.751263927617622 1 1 1 + 29 0.331558878518743 0.330828172203298 0.003197350816178 1 1 1 + 29 0.500372949514782 0.499024294641051 0.002019226363099 1 1 1 + 29 0.501178107389770 0.333064800501824 0.246720684174227 1 1 1 + 29 0.332965664663340 0.500387226106131 0.252020693422445 1 1 1 + 29 0.334389625841517 0.335324920792461 0.498150662482733 1 1 1 + 29 0.498417772065815 0.497568405565898 0.502710147838184 1 1 1 + 29 0.501457011765374 0.334887940522808 0.750313508930677 1 1 1 + 29 0.335022237092840 0.499427726039573 0.752076542842896 1 1 1 + 29 0.335296097173624 0.668260882564729 0.003096529799288 1 1 1 + 29 0.501070338826710 0.833403892707758 0.003436720865672 1 1 1 + 29 0.498481698118429 0.667211583318260 0.251366151920949 1 1 1 + 29 0.334105767836736 0.834263885370116 0.253393116539906 1 1 1 + 29 0.334832910108437 0.665083511933240 0.501815497673407 1 1 1 + 29 0.498643088034164 0.834924742801071 0.498147880902417 1 1 1 + 29 0.498060164359097 0.664944025126414 0.752670485763478 1 1 1 + 29 0.335281256523928 0.833766534245559 0.750660993947373 1 1 1 + 29 0.664934756017502 0.000451162870633 0.996918545773382 1 1 1 + 29 0.833141461750147 0.166171787419823 0.002256661443200 1 1 1 + 29 0.832527700416372 0.001114723940698 0.246929587641808 1 1 1 + 29 0.664500020401783 0.166816454104215 0.248954038145215 1 1 1 + 29 0.667719714635611 0.001130582946946 0.498758151521784 1 1 1 + 29 0.832956016770229 0.166559848470822 0.500231328574595 1 1 1 + 29 0.830922129895782 0.997928453425452 0.748673807023426 1 1 1 + 29 0.666808506519665 0.168574173402343 0.752714356679148 1 1 1 + 29 0.668272468367138 0.331649054654954 0.000850860998382 1 1 1 + 29 0.835493709047756 0.499418157155288 0.001624405963465 1 1 1 + 29 0.830913675106589 0.331803155818621 0.247861993587379 1 1 1 + 29 0.665200200630712 0.501064738518501 0.247725672236915 1 1 1 + 29 0.664634847342609 0.334816656699700 0.503399611017392 1 1 1 + 29 0.834394808621532 0.499789320975041 0.498739672575845 1 1 1 + 29 0.834860983226831 0.335230963534015 0.750848720064953 1 1 1 + 29 0.665811328941835 0.501433576197464 0.746745398782547 1 1 1 + 29 0.668506459310602 0.666422920743037 0.997413446520327 1 1 1 + 29 0.833806928571756 0.833730509970622 0.002537698276412 1 1 1 + 29 0.832857239090303 0.668512010478986 0.249455988163107 1 1 1 + 29 0.664872853232231 0.835062525200888 0.251865147389778 1 1 1 + 29 0.668856921582636 0.665161887175199 0.499056356042607 1 1 1 + 29 0.835211471633354 0.831088544703164 0.499748204300153 1 1 1 + 29 0.832716376518969 0.667857373914031 0.752017799599672 1 1 1 + 29 0.667068392379546 0.835065515367529 0.752754034724775 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000810056684880 -0.000441025877003 0.002278097422752 1 1 1 + 29 0.165974638385887 0.168843231893472 -0.002086591748493 1 1 1 + 29 0.164546721964180 -0.001178459072390 0.250358046218809 1 1 1 + 29 0.001687996789732 0.165136209399449 0.252547406387509 1 1 1 + 29 -0.001792447012818 0.000692066893984 0.496251546933932 1 1 1 + 29 0.165203598884115 0.165372703230133 0.498691240342586 1 1 1 + 29 0.168370699436518 -0.000951536866636 0.747160449499775 1 1 1 + 29 0.001172802728740 0.167259495713179 0.746977888690347 1 1 1 + 29 -0.000818988585207 0.331839485872133 0.000485098016212 1 1 1 + 29 0.164349234356835 0.497963211908717 0.003106610607705 1 1 1 + 29 0.168937618879441 0.333493363370567 0.253247747595087 1 1 1 + 29 0.001190106508720 0.501788917811992 0.251012505878321 1 1 1 + 29 0.000410020551072 0.333834964588751 0.503050864706107 1 1 1 + 29 0.165638529498213 0.498941941137139 0.502226092722175 1 1 1 + 29 0.168740013693061 0.333700546267409 0.748233696839170 1 1 1 + 29 -0.002003729816080 0.497680535602232 0.749998171918170 1 1 1 + 29 -0.000359435876107 0.668726271193132 -0.001697018520542 1 1 1 + 29 0.165392458799725 0.831747911480067 -0.001210914510751 1 1 1 + 29 0.167615091339205 0.666323975919779 0.252956438961246 1 1 1 + 29 -0.001304822914279 0.832963622332961 0.251693713038426 1 1 1 + 29 -0.000959448462658 0.665939376527191 0.501694595316442 1 1 1 + 29 0.168959241296399 0.833827386402146 0.498971672561434 1 1 1 + 29 0.164258057178983 0.665826930647210 0.752550821532472 1 1 1 + 29 -0.000615857490638 0.834496499042221 0.747298525687737 1 1 1 + 29 0.334359490454429 0.002274572548651 0.001321837160897 1 1 1 + 29 0.501916424550201 0.164982101354103 -0.003734418664362 1 1 1 + 29 0.501754082200377 -0.002226344207868 0.247454361103600 1 1 1 + 29 0.331314156296682 0.167774841012167 0.252044930205131 1 1 1 + 29 0.334012468880825 -0.000125495554106 0.500438917420664 1 1 1 + 29 0.502265046854591 0.167922311300044 0.498556921900018 1 1 1 + 29 0.501799840885763 -0.001318803433816 0.747090563531967 1 1 1 + 29 0.333876868272343 0.164640432885846 0.751263927617622 1 1 1 + 29 0.331558878518743 0.330828172203298 0.003197350816178 1 1 1 + 29 0.500372949514782 0.499024294641051 0.002019226363098 1 1 1 + 29 0.501178107389771 0.333064800501824 0.246720684174228 1 1 1 + 29 0.332965664663340 0.500387226106131 0.252020693422445 1 1 1 + 29 0.334389625841517 0.335324920792461 0.498150662482733 1 1 1 + 29 0.498417772065815 0.497568405565898 0.502710147838184 1 1 1 + 29 0.501457011765374 0.334887940522808 0.750313508930677 1 1 1 + 29 0.335022237092840 0.499427726039573 0.752076542842896 1 1 1 + 29 0.335296097173624 0.668260882564729 0.003096529799288 1 1 1 + 29 0.501070338826709 0.833403892707758 0.003436720865672 1 1 1 + 29 0.498481698118429 0.667211583318261 0.251366151920949 1 1 1 + 29 0.334105767836736 0.834263885370116 0.253393116539906 1 1 1 + 29 0.334832910108437 0.665083511933240 0.501815497673408 1 1 1 + 29 0.498643088034164 0.834924742801072 0.498147880902417 1 1 1 + 29 0.498060164359097 0.664944025126414 0.752670485763478 1 1 1 + 29 0.335281256523928 0.833766534245560 0.750660993947373 1 1 1 + 29 0.664934756017501 0.000451162870632 -0.003081454226618 1 1 1 + 29 0.833141461750147 0.166171787419823 0.002256661443200 1 1 1 + 29 0.832527700416372 0.001114723940698 0.246929587641808 1 1 1 + 29 0.664500020401783 0.166816454104215 0.248954038145214 1 1 1 + 29 0.667719714635612 0.001130582946946 0.498758151521784 1 1 1 + 29 0.832956016770229 0.166559848470822 0.500231328574595 1 1 1 + 29 0.830922129895782 -0.002071546574548 0.748673807023425 1 1 1 + 29 0.666808506519665 0.168574173402343 0.752714356679148 1 1 1 + 29 0.668272468367139 0.331649054654954 0.000850860998382 1 1 1 + 29 0.835493709047755 0.499418157155288 0.001624405963465 1 1 1 + 29 0.830913675106589 0.331803155818621 0.247861993587379 1 1 1 + 29 0.665200200630712 0.501064738518500 0.247725672236915 1 1 1 + 29 0.664634847342609 0.334816656699700 0.503399611017392 1 1 1 + 29 0.834394808621532 0.499789320975041 0.498739672575845 1 1 1 + 29 0.834860983226831 0.335230963534015 0.750848720064953 1 1 1 + 29 0.665811328941835 0.501433576197464 0.746745398782547 1 1 1 + 29 0.668506459310602 0.666422920743037 -0.002586553479673 1 1 1 + 29 0.833806928571756 0.833730509970623 0.002537698276412 1 1 1 + 29 0.832857239090303 0.668512010478986 0.249455988163107 1 1 1 + 29 0.664872853232231 0.835062525200888 0.251865147389778 1 1 1 + 29 0.668856921582636 0.665161887175199 0.499056356042607 1 1 1 + 29 0.835211471633354 0.831088544703163 0.499748204300153 1 1 1 + 29 0.832716376518969 0.667857373914031 0.752017799599672 1 1 1 + 29 0.667068392379546 0.835065515367529 0.752754034724775 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.114651067137268 -0.066751635487819 0.280779452353112 + 29 0.044036810203443 0.264224454567557 -0.105714097997695 + 29 -0.242494071878732 -0.030816837750800 0.120169725337584 + 29 0.159479025148814 -0.272066478621445 0.160520607766655 + 29 -0.051051488996444 0.139658412150415 -0.260013578431979 + 29 -0.218553740946540 -0.091709392170184 -0.145558246039091 + 29 0.191304235474970 -0.048582615124989 -0.194032856120174 + 29 0.158310091447716 0.178308223761018 -0.184288130170968 + 29 -0.107851384260816 -0.010030167464538 -0.097518587432706 + 29 -0.190472210551336 -0.168154136484650 0.163912954035196 + 29 0.338031541602762 0.006460116508102 0.059531829822732 + 29 0.138181400858135 0.180997065257765 0.004946100154785 + 29 0.073424652558366 0.077586207859707 0.319578254808794 + 29 -0.101476491241848 -0.165162793560495 -0.005751113628378 + 29 0.062314862424816 0.050543798534299 -0.081661748148838 + 29 -0.185238031367654 -0.233554146715178 -0.101005504751017 + 29 0.003501792354082 0.167811801107796 -0.136335374083116 + 29 -0.169471566319457 -0.188939181015842 -0.102916267422779 + 29 0.055185564034127 -0.077227559740647 0.102654570644622 + 29 -0.166420644312106 0.051932848246964 0.041988454406134 + 29 -0.136370058506824 -0.034482730559108 0.018905923538340 + 29 0.192230517019662 0.130236561431693 -0.130505015592626 + 29 -0.253110229647399 0.015016811742950 0.116404344791829 + 29 -0.078751998804900 -0.035935746868171 -0.078547258100439 + 29 0.140226331716030 0.230415410581121 0.000454290123181 + 29 0.238033992353069 -0.170394530470771 -0.186333326855364 + 29 0.213900577706059 -0.366774015797751 -0.170064628025031 + 29 -0.248873562422743 0.223062063847092 0.040679106211746 + 29 -0.031955322370159 -0.158573458662587 0.104067615363189 + 29 0.234967165577390 0.095243915290019 -0.083128850434671 + 29 0.119216572034513 -0.119015944942829 -0.059540094017488 + 29 -0.048603058573532 -0.217248180257219 0.206372555452258 + 29 -0.225896453251845 -0.189909195759903 0.201735137195233 + 29 0.033801840816245 -0.046880435571139 0.069466004049717 + 29 0.114284745936413 0.012004555601140 -0.105762946399633 + 29 -0.042955632449672 0.016318042039310 0.139439963509625 + 29 0.014794361352451 0.281143938776497 -0.191410348723590 + 29 -0.173035981923805 -0.275285036530638 0.252834276330804 + 29 0.217360004773072 0.201027110753661 -0.176258405345353 + 29 0.263190947095057 -0.023432110868609 -0.136718633928113 + 29 0.262904270917714 0.145063600773472 0.101315928663074 + 29 0.086103267918372 0.051504129945164 0.229498388435453 + 29 -0.223565647319775 0.086682666814809 -0.030942756129986 + 29 0.147575617545255 0.021469993569398 0.236167367493192 + 29 0.172667842217212 -0.086083568861807 -0.059324604449658 + 29 -0.240353823093057 0.234225645329066 -0.221802419278510 + 29 -0.269701703235425 -0.229617545244541 0.125286846975243 + 29 0.124226489738561 0.079660318517956 -0.070471923376083 + 29 -0.209364272018374 0.037756444822534 -0.165718305025715 + 29 -0.097105494559081 0.050696200029031 0.226861827476205 + 29 0.071523515834680 0.083189605890903 -0.169493012174860 + 29 -0.152017609001887 0.048128625476541 -0.059029268839977 + 29 0.015081226622463 0.079967770414933 -0.045344712328622 + 29 0.067809429301773 -0.131559223435992 -0.002370814683637 + 29 -0.252822655848798 -0.246509014145313 -0.075335665802737 + 29 -0.122876004482070 0.109601009087079 0.221972235365874 + 29 0.081173335823645 -0.255218186685223 0.143593491487012 + 29 0.174031499193465 -0.096307824339122 0.026385303937756 + 29 -0.222780229476333 -0.117610077729739 -0.274287581050596 + 29 -0.131891439947111 0.068264443900252 -0.132752855044222 + 29 -0.278375593801713 0.076328014879871 0.247304664844857 + 29 0.120458078559549 0.020340390827623 0.062228821227905 + 29 0.221098664777754 0.204743582865167 0.027874684475294 + 29 -0.171309393870319 0.091029865806025 -0.275935956025451 + 29 0.180575992062416 -0.027475764478750 -0.191329373403182 + 29 0.096389449686539 -0.051019302805733 0.107977735060639 + 29 -0.009734135784836 0.184927426805137 0.029574293645349 + 29 -0.250588954553524 0.202229280162424 0.059676180894074 + 29 0.297606087025330 -0.182822409957180 -0.074051302469691 + 29 0.268078771912494 -0.215891161796273 0.018389949896001 + 29 -0.079224793725782 0.112203094767832 0.075386161679678 + 29 0.108251552518976 0.290619368199959 0.257059229628966 + Velocity (bohr/fs) + 29 -0.002414897213694 -0.001311476592764 0.004489243892388 + 29 -0.002142455888707 0.006515299346272 -0.004198230532915 + 29 -0.006351683817171 -0.003588770291205 0.000662831144989 + 29 0.005077853590630 -0.004530958366306 0.005110414253514 + 29 -0.005456800837386 0.002040208597402 -0.007503256864662 + 29 -0.004353105959791 -0.003907368897175 -0.002589128376017 + 29 0.005108855106195 -0.002885233938762 -0.005685777615227 + 29 0.003499233736816 0.001713854651413 -0.006063652481233 + 29 -0.002444935773232 -0.004569261005317 0.001045521903530 + 29 -0.006984006675455 -0.006137847416658 0.006246850226911 + 29 0.006762463388186 0.000485273816760 0.006595213238200 + 29 0.003564151944790 0.005372111380725 0.002063446613917 + 29 0.001212143497830 0.001490599275529 0.006044669508834 + 29 -0.003088299796999 -0.003146509617812 0.004546586485770 + 29 0.006313518810113 0.001095028775171 -0.003559520671097 + 29 -0.006030547189616 -0.006969495868720 0.000053424390262 + 29 -0.001101595800088 0.006212768181574 -0.003386124887412 + 29 -0.003802483824803 -0.004747115355541 -0.002412190071304 + 29 0.002872084374824 -0.001004996135967 0.005976273259563 + 29 -0.003901244309797 -0.001162554354422 0.003433550502698 + 29 -0.002860615095038 -0.002205023410079 0.003447183199482 + 29 0.006911420924978 0.001437875179061 -0.002025393482139 + 29 -0.007227395530209 -0.002577104719267 0.005139997775585 + 29 -0.001841659416040 0.003579512138752 -0.005469734776983 + 29 0.003060752671383 0.006830880500334 0.002697129598759 + 29 0.005731711123337 -0.005060485461653 -0.007513775535643 + 29 0.005247595962737 -0.006606963982679 -0.005099433319058 + 29 -0.006038938486330 0.003266442681246 0.004149021687770 + 29 0.002096120179776 -0.000295148753424 0.000836366124582 + 29 0.006800658299444 0.003791516752776 -0.002898906618619 + 29 0.005442904144173 -0.003970842686353 -0.005904686285650 + 29 0.001691981825638 -0.006077689977785 0.002460126433870 + 29 -0.005304992800397 -0.007564151406164 0.006410928963932 + 29 0.001123458322617 -0.002961913326858 0.004082839317522 + 29 0.003541895410806 -0.000829236248716 -0.006634418805258 + 29 -0.001101115102604 0.001175295877005 0.004047178569770 + 29 0.003224052239219 0.005935734644500 -0.003665304326455 + 29 -0.004745532985787 -0.007287938624428 0.005387195069036 + 29 0.004336121167269 0.004645756239052 0.000738644571105 + 29 0.005021514990246 -0.001739004665621 0.004315191532614 + 29 0.005857392080123 0.004797466521645 0.006262181515918 + 29 0.003228524188669 0.000187413192689 0.006885112848368 + 29 -0.004520993150651 0.001619295840340 0.002804976803782 + 29 0.002280200293040 0.002836627439747 0.006793075961893 + 29 0.004491652883577 -0.004797572455595 0.003738987298677 + 29 -0.004016378380077 0.004736318159231 -0.003653302761117 + 29 -0.005783400661672 -0.005140818585841 0.005376682304558 + 29 0.005891692022921 0.001280106193387 0.001388327722248 + 29 -0.005183455185732 0.001359822272233 -0.006195233639478 + 29 -0.000533367699539 -0.001542324910456 0.004477157416812 + 29 -0.002508564417081 0.003365414567701 -0.006171118134516 + 29 -0.006546385513446 0.000432511248791 -0.002100481250300 + 29 0.003217680576208 0.003416054551268 -0.002508406073852 + 29 -0.001195506006724 -0.000251641394684 0.000473013751490 + 29 -0.007239901174800 -0.006200589026422 -0.002663005710368 + 29 0.000503719094599 0.005779084140019 0.005415897008531 + 29 0.004872285217908 -0.005013848412147 0.001654775604447 + 29 0.006513157673971 -0.001727110681085 0.003298496521525 + 29 -0.007280874621199 -0.004618706598617 -0.004207535452990 + 29 -0.004415256627395 0.003221241205001 -0.004566631989152 + 29 -0.006061732324889 0.004496161372825 0.006798111687121 + 29 0.003180206653471 -0.000655202300487 -0.002607372269593 + 29 0.004552282328818 0.005693321167854 0.001716772564329 + 29 -0.002520533579903 0.004335228049118 -0.006485142830128 + 29 0.005531315921313 -0.000728293126026 -0.005168691008596 + 29 0.001394236381333 0.001243720863202 0.005119243531103 + 29 -0.001452257186880 0.005546414947185 -0.001126614464290 + 29 -0.005351038490316 0.005179655197348 0.003771791938078 + 29 0.006535088606916 -0.004500643434041 -0.001881647647707 + 29 0.005596230844798 -0.006751011920000 -0.000525780547932 + 29 -0.001845178010851 0.003582478894467 0.004076012211701 + 29 0.001167999782722 0.005138168473399 0.005473995987548 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459241E+06 + 29 0.1661504536E+03 -0.1678979947E+04 0.1900436329E+02 + 29 0.1661574027E+03 -0.1678368231E+04 0.1899922839E+02 + 29 0.1661589514E+03 -0.1678443740E+04 0.1900066204E+02 + 29 0.1661566285E+03 -0.1678107681E+04 0.1899842186E+02 + 29 0.1661615204E+03 -0.1677816636E+04 0.1899592278E+02 + 29 0.1661732956E+03 -0.1678654942E+04 0.1900268874E+02 + 29 0.1661424615E+03 -0.1678263493E+04 0.1899891954E+02 + 29 0.1661469003E+03 -0.1678616094E+04 0.1900046996E+02 + 29 0.1661698542E+03 -0.1679096148E+04 0.1900446867E+02 + 29 0.1661250741E+03 -0.1677490129E+04 0.1898960353E+02 + 29 0.1661618274E+03 -0.1677768941E+04 0.1899549033E+02 + 29 0.1661538303E+03 -0.1678698947E+04 0.1900183556E+02 + 29 0.1661653038E+03 -0.1678666524E+04 0.1900295395E+02 + 29 0.1661660701E+03 -0.1678671006E+04 0.1900284431E+02 + 29 0.1661617808E+03 -0.1678506340E+04 0.1900010439E+02 + 29 0.1661651922E+03 -0.1677872890E+04 0.1899681766E+02 + 29 0.1661652146E+03 -0.1678516550E+04 0.1900146346E+02 + 29 0.1661425896E+03 -0.1678763798E+04 0.1900281719E+02 + 29 0.1661520921E+03 -0.1678691844E+04 0.1900144857E+02 + 29 0.1661789952E+03 -0.1678914673E+04 0.1900510814E+02 + 29 0.1661702037E+03 -0.1678926379E+04 0.1900500970E+02 + 29 0.1661570780E+03 -0.1678535274E+04 0.1900023051E+02 + 29 0.1661289214E+03 -0.1678113968E+04 0.1899546118E+02 + 29 0.1661600360E+03 -0.1678713697E+04 0.1900340293E+02 + 29 0.1661432651E+03 -0.1678550209E+04 0.1899824148E+02 + 29 0.1661477152E+03 -0.1677467046E+04 0.1899164065E+02 + 29 0.1661576138E+03 -0.1677576522E+04 0.1899380787E+02 + 29 0.1661493991E+03 -0.1678513974E+04 0.1899818641E+02 + 29 0.1661785783E+03 -0.1679295333E+04 0.1900834122E+02 + 29 0.1661351189E+03 -0.1678314890E+04 0.1899725090E+02 + 29 0.1661593540E+03 -0.1677976238E+04 0.1899620201E+02 + 29 0.1661482821E+03 -0.1678793287E+04 0.1900137986E+02 + 29 0.1661328575E+03 -0.1677277737E+04 0.1898994832E+02 + 29 0.1661617865E+03 -0.1678975352E+04 0.1900456231E+02 + 29 0.1661594792E+03 -0.1678476816E+04 0.1899955626E+02 + 29 0.1661804679E+03 -0.1679141515E+04 0.1900530982E+02 + 29 0.1661642047E+03 -0.1678367199E+04 0.1899828254E+02 + 29 0.1661696011E+03 -0.1677484289E+04 0.1899310479E+02 + 29 0.1661707520E+03 -0.1678726363E+04 0.1900178096E+02 + 29 0.1661601887E+03 -0.1678762732E+04 0.1900189736E+02 + 29 0.1661385768E+03 -0.1677847524E+04 0.1899503532E+02 + 29 0.1661720728E+03 -0.1678462491E+04 0.1900032595E+02 + 29 0.1661652762E+03 -0.1678868829E+04 0.1900288251E+02 + 29 0.1661673177E+03 -0.1678309194E+04 0.1900014100E+02 + 29 0.1661605375E+03 -0.1678496627E+04 0.1900016634E+02 + 29 0.1661629616E+03 -0.1678525180E+04 0.1900091535E+02 + 29 0.1661397935E+03 -0.1677883399E+04 0.1899497927E+02 + 29 0.1661585752E+03 -0.1678856949E+04 0.1900267992E+02 + 29 0.1661779502E+03 -0.1678170891E+04 0.1899877793E+02 + 29 0.1661695488E+03 -0.1679099772E+04 0.1900510370E+02 + 29 0.1661624774E+03 -0.1678458595E+04 0.1899977652E+02 + 29 0.1661739773E+03 -0.1678582279E+04 0.1900179555E+02 + 29 0.1661640010E+03 -0.1678954604E+04 0.1900402415E+02 + 29 0.1661600395E+03 -0.1679584097E+04 0.1900839876E+02 + 29 0.1661311759E+03 -0.1677733820E+04 0.1899460336E+02 + 29 0.1661621679E+03 -0.1678327236E+04 0.1899956629E+02 + 29 0.1661695528E+03 -0.1678435366E+04 0.1900077404E+02 + 29 0.1661503634E+03 -0.1678516939E+04 0.1900086923E+02 + 29 0.1661313632E+03 -0.1677851037E+04 0.1899429493E+02 + 29 0.1661451950E+03 -0.1678612014E+04 0.1900151623E+02 + 29 0.1661456612E+03 -0.1677618254E+04 0.1899309835E+02 + 29 0.1661683849E+03 -0.1679216608E+04 0.1900623571E+02 + 29 0.1661584845E+03 -0.1678338422E+04 0.1900036335E+02 + 29 0.1661606067E+03 -0.1678307632E+04 0.1899828003E+02 + 29 0.1661477013E+03 -0.1678441430E+04 0.1899993550E+02 + 29 0.1661763957E+03 -0.1678852667E+04 0.1900434805E+02 + 29 0.1661658175E+03 -0.1678719309E+04 0.1900460842E+02 + 29 0.1661534414E+03 -0.1678231072E+04 0.1899803370E+02 + 29 0.1661345139E+03 -0.1678420972E+04 0.1899799050E+02 + 29 0.1661565444E+03 -0.1678003500E+04 0.1899802480E+02 + 29 0.1661742509E+03 -0.1678851349E+04 0.1900351569E+02 + 29 0.1661525728E+03 -0.1678492774E+04 0.1899967056E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7000000000E+01, Etot,Ep,Ek (eV) = -0.3576791334E+06 -0.3576825053E+06 0.3371853243E+01, SCF = 3 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7000000000E+01 0.36230E+03 0.30000E+03 0.49745E+03 0.10000E+03 0.34821E+04 + TOTAL MOMENTUM + 0.62953E+00 -0.59186E+00 0.26338E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5683739276E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731816E+03 -0.141984E+00 -0.362319E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.141949E+00 0.731469E+03 -0.380188E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.362318E+00 -0.380171E+00 0.731754E+03 + Pressure Internal(Hartree/bohr^3) + -0.4662319150E-02 0.9044520222E-06 0.2308292076E-05 + 0.9044520222E-06 -0.4660111476E-02 0.2422083576E-05 + 0.2308292076E-05 0.2422083576E-05 -0.4661928119E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999076306586167 0.999497291917770 0.002594260835508 1 1 1 + 29 0.165872803260405 0.169150134559278 0.997616095718026 1 1 1 + 29 0.164247420908727 0.998651690477366 0.250403902257476 1 1 1 + 29 0.001927513289157 0.164923396124496 0.252908984711326 1 1 1 + 29 0.997949321106257 0.000787773003135 0.495720922322150 1 1 1 + 29 0.164998839781560 0.165188180452473 0.498508724441223 1 1 1 + 29 0.168611462646583 0.998912076240268 0.746758324202081 1 1 1 + 29 0.001337519250624 0.167339466365930 0.746548800962489 1 1 1 + 29 0.999065903691737 0.331623026351789 0.000560438520378 1 1 1 + 29 0.164019605045776 0.497673524703296 0.003548934063265 1 1 1 + 29 0.169255718459908 0.333516314538310 0.253715927704124 1 1 1 + 29 0.001358040057756 0.502042228323203 0.251159128941612 1 1 1 + 29 0.000466948895586 0.333905059403819 0.503477184936747 1 1 1 + 29 0.165492889284852 0.498793987507115 0.502549335664343 1 1 1 + 29 0.169038765291207 0.333752084636428 0.747981533266804 1 1 1 + 29 0.997711787140953 0.497351894996751 0.750003028218083 1 1 1 + 29 0.999588336876185 0.669019511160187 0.998063716410776 1 1 1 + 29 0.165213449762971 0.831524273982505 0.998618699819509 1 1 1 + 29 0.167750808954168 0.666276890516450 0.253380171257702 1 1 1 + 29 0.998511466635003 0.832908167918427 0.251937338202468 1 1 1 + 29 0.998905944761278 0.665835125137741 0.501939431482514 1 1 1 + 29 0.169285418603230 0.833894614782468 0.498829070545003 1 1 1 + 29 0.163917331801988 0.665704701038856 0.752914965162728 1 1 1 + 29 0.999297419689969 0.834666377240857 0.746910546706413 1 1 1 + 29 0.334503554466244 0.002596666338339 0.001513551068474 1 1 1 + 29 0.502186377307581 0.164743484180297 0.995733436698240 1 1 1 + 29 0.502001262200347 0.997463125924153 0.247093663374360 1 1 1 + 29 0.331029720298526 0.167928073460375 0.252339426562577 1 1 1 + 29 0.334112023807622 0.999861625975913 0.500497277542417 1 1 1 + 29 0.502585676656565 0.168101319339203 0.498351731793460 1 1 1 + 29 0.502056937878266 0.998493856694289 0.746671467880100 1 1 1 + 29 0.333957388097398 0.164353939516789 0.751436636271824 1 1 1 + 29 0.331309062407849 0.330471046872405 0.003650940935495 1 1 1 + 29 0.500425952107573 0.498884262145332 0.002308716562819 1 1 1 + 29 0.501345153232280 0.333025420497745 0.246250201840707 1 1 1 + 29 0.332913784846275 0.500442807372962 0.252306915285456 1 1 1 + 29 0.334542304882591 0.335604240623660 0.497892129954068 1 1 1 + 29 0.498194098420248 0.497224966114002 0.503090432777810 1 1 1 + 29 0.501660974329110 0.335106690309703 0.750367861199831 1 1 1 + 29 0.335258359046628 0.499345481273197 0.752384710487106 1 1 1 + 29 0.335571831943577 0.668487212728464 0.003540599196525 1 1 1 + 29 0.501222731469025 0.833412413986212 0.003923726132600 1 1 1 + 29 0.498269018147511 0.667287713280235 0.251565860986313 1 1 1 + 29 0.334212791423104 0.834398158349694 0.253873509690709 1 1 1 + 29 0.335044555374540 0.664856764588490 0.502081896028820 1 1 1 + 29 0.498454438228764 0.835147552169261 0.497890520051088 1 1 1 + 29 0.497787983419758 0.664702014959620 0.753051360409490 1 1 1 + 29 0.335559585810987 0.833826639652452 0.750760418431415 1 1 1 + 29 0.664690583840977 0.000515338719074 0.996479910277115 1 1 1 + 29 0.833116864936989 0.166098344957705 0.002572530895486 1 1 1 + 29 0.832408323940929 0.001273623949488 0.246492705902817 1 1 1 + 29 0.664190860497027 0.166836613756828 0.248805349479496 1 1 1 + 29 0.667872089729610 0.001291905214244 0.498580323102139 1 1 1 + 29 0.832898889884338 0.166548842962196 0.500264976418058 1 1 1 + 29 0.830580809887664 0.997636340555618 0.748485303649379 1 1 1 + 29 0.666833235597672 0.168847268595740 0.753097005326508 1 1 1 + 29 0.668502790537757 0.331413240292638 0.000966981379487 1 1 1 + 29 0.835801140504705 0.499336985290896 0.001858594710754 1 1 1 + 29 0.830570203494778 0.331585104938525 0.247565786660847 1 1 1 + 29 0.664991890703620 0.501216910692718 0.247402456239199 1 1 1 + 29 0.664349537347144 0.335029188852174 0.503880245376484 1 1 1 + 29 0.834544671500544 0.499758129895749 0.498553681784160 1 1 1 + 29 0.835075163179035 0.335499329694008 0.750970460333529 1 1 1 + 29 0.665693082219298 0.501638379251089 0.746287311146389 1 1 1 + 29 0.668767317200394 0.666388600158357 0.997048048684199 1 1 1 + 29 0.833872325511179 0.833789804345836 0.002900454972982 1 1 1 + 29 0.832788487082403 0.668773553477825 0.249375595605158 1 1 1 + 29 0.664621027648115 0.835306567162692 0.252132630188405 1 1 1 + 29 0.669164528752630 0.664949886823580 0.498923380076992 1 1 1 + 29 0.835474794250388 0.830770134253943 0.499710637745719 1 1 1 + 29 0.832629490263231 0.668026357486618 0.752306742455382 1 1 1 + 29 0.667122985452059 0.835306973660389 0.753140445402361 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000923693413833 -0.000502708082230 0.002594260835508 1 1 1 + 29 0.165872803260405 0.169150134559278 -0.002383904281974 1 1 1 + 29 0.164247420908727 -0.001348309522634 0.250403902257476 1 1 1 + 29 0.001927513289157 0.164923396124496 0.252908984711326 1 1 1 + 29 -0.002050678893743 0.000787773003135 0.495720922322149 1 1 1 + 29 0.164998839781560 0.165188180452473 0.498508724441223 1 1 1 + 29 0.168611462646583 -0.001087923759732 0.746758324202081 1 1 1 + 29 0.001337519250624 0.167339466365930 0.746548800962488 1 1 1 + 29 -0.000934096308263 0.331623026351789 0.000560438520378 1 1 1 + 29 0.164019605045775 0.497673524703296 0.003548934063265 1 1 1 + 29 0.169255718459908 0.333516314538310 0.253715927704124 1 1 1 + 29 0.001358040057757 0.502042228323203 0.251159128941612 1 1 1 + 29 0.000466948895586 0.333905059403819 0.503477184936747 1 1 1 + 29 0.165492889284852 0.498793987507115 0.502549335664343 1 1 1 + 29 0.169038765291207 0.333752084636428 0.747981533266804 1 1 1 + 29 -0.002288212859047 0.497351894996751 0.750003028218083 1 1 1 + 29 -0.000411663123815 0.669019511160187 -0.001936283589224 1 1 1 + 29 0.165213449762971 0.831524273982505 -0.001381300180491 1 1 1 + 29 0.167750808954168 0.666276890516450 0.253380171257702 1 1 1 + 29 -0.001488533364997 0.832908167918427 0.251937338202467 1 1 1 + 29 -0.001094055238721 0.665835125137742 0.501939431482514 1 1 1 + 29 0.169285418603230 0.833894614782469 0.498829070545003 1 1 1 + 29 0.163917331801988 0.665704701038856 0.752914965162729 1 1 1 + 29 -0.000702580310031 0.834666377240857 0.746910546706414 1 1 1 + 29 0.334503554466244 0.002596666338339 0.001513551068474 1 1 1 + 29 0.502186377307581 0.164743484180297 -0.004266563301760 1 1 1 + 29 0.502001262200347 -0.002536874075847 0.247093663374360 1 1 1 + 29 0.331029720298526 0.167928073460375 0.252339426562577 1 1 1 + 29 0.334112023807622 -0.000138374024087 0.500497277542417 1 1 1 + 29 0.502585676656566 0.168101319339203 0.498351731793461 1 1 1 + 29 0.502056937878266 -0.001506143305711 0.746671467880100 1 1 1 + 29 0.333957388097398 0.164353939516789 0.751436636271824 1 1 1 + 29 0.331309062407849 0.330471046872405 0.003650940935495 1 1 1 + 29 0.500425952107573 0.498884262145331 0.002308716562819 1 1 1 + 29 0.501345153232281 0.333025420497745 0.246250201840707 1 1 1 + 29 0.332913784846275 0.500442807372962 0.252306915285456 1 1 1 + 29 0.334542304882591 0.335604240623660 0.497892129954068 1 1 1 + 29 0.498194098420249 0.497224966114002 0.503090432777810 1 1 1 + 29 0.501660974329110 0.335106690309703 0.750367861199831 1 1 1 + 29 0.335258359046628 0.499345481273197 0.752384710487106 1 1 1 + 29 0.335571831943577 0.668487212728464 0.003540599196525 1 1 1 + 29 0.501222731469025 0.833412413986212 0.003923726132600 1 1 1 + 29 0.498269018147511 0.667287713280236 0.251565860986312 1 1 1 + 29 0.334212791423104 0.834398158349693 0.253873509690709 1 1 1 + 29 0.335044555374541 0.664856764588490 0.502081896028820 1 1 1 + 29 0.498454438228764 0.835147552169262 0.497890520051088 1 1 1 + 29 0.497787983419759 0.664702014959620 0.753051360409490 1 1 1 + 29 0.335559585810987 0.833826639652452 0.750760418431415 1 1 1 + 29 0.664690583840977 0.000515338719074 -0.003520089722885 1 1 1 + 29 0.833116864936989 0.166098344957705 0.002572530895485 1 1 1 + 29 0.832408323940929 0.001273623949488 0.246492705902817 1 1 1 + 29 0.664190860497027 0.166836613756828 0.248805349479496 1 1 1 + 29 0.667872089729610 0.001291905214244 0.498580323102139 1 1 1 + 29 0.832898889884338 0.166548842962196 0.500264976418059 1 1 1 + 29 0.830580809887664 -0.002363659444382 0.748485303649379 1 1 1 + 29 0.666833235597672 0.168847268595740 0.753097005326508 1 1 1 + 29 0.668502790537757 0.331413240292638 0.000966981379487 1 1 1 + 29 0.835801140504704 0.499336985290896 0.001858594710754 1 1 1 + 29 0.830570203494778 0.331585104938525 0.247565786660847 1 1 1 + 29 0.664991890703620 0.501216910692718 0.247402456239199 1 1 1 + 29 0.664349537347144 0.335029188852175 0.503880245376484 1 1 1 + 29 0.834544671500544 0.499758129895749 0.498553681784161 1 1 1 + 29 0.835075163179035 0.335499329694008 0.750970460333529 1 1 1 + 29 0.665693082219298 0.501638379251089 0.746287311146389 1 1 1 + 29 0.668767317200394 0.666388600158357 -0.002951951315801 1 1 1 + 29 0.833872325511179 0.833789804345837 0.002900454972982 1 1 1 + 29 0.832788487082403 0.668773553477825 0.249375595605158 1 1 1 + 29 0.664621027648115 0.835306567162692 0.252132630188405 1 1 1 + 29 0.669164528752630 0.664949886823580 0.498923380076992 1 1 1 + 29 0.835474794250388 0.830770134253943 0.499710637745719 1 1 1 + 29 0.832629490263231 0.668026357486618 0.752306742455382 1 1 1 + 29 0.667122985452059 0.835306973660390 0.753140445402361 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.128534751859953 -0.073764418174554 0.313842965951061 + 29 0.052634626975217 0.301647184933618 -0.119207657582298 + 29 -0.277780962624363 -0.033605187132605 0.134172705848853 + 29 0.183164807628562 -0.308874515283323 0.185226912093472 + 29 -0.057042238301966 0.157716872619850 -0.295225289760403 + 29 -0.247624918843135 -0.101089292273580 -0.166289323145678 + 29 0.215333798272699 -0.054805704163299 -0.219792568415909 + 29 0.178541429823674 0.198874515039985 -0.209174887779063 + 29 -0.119099162877950 -0.011566577853871 -0.108461674975294 + 29 -0.213269380945711 -0.188232875400315 0.186339553035605 + 29 0.386467829553297 0.005495316379579 0.065749191838067 + 29 0.155755617100823 0.200531801225584 0.003277142867598 + 29 0.082504132218988 0.089150234540918 0.360254449183857 + 29 -0.115553554810329 -0.187603839056366 -0.004584143893670 + 29 0.070426830910823 0.058396689579354 -0.091244355712410 + 29 -0.212292374343076 -0.267678615226655 -0.113655990780478 + 29 0.007585901612218 0.191147090028936 -0.157443427578456 + 29 -0.188903504681034 -0.215501189113575 -0.116723934766490 + 29 0.063873448853270 -0.087072562155707 0.114008904227097 + 29 -0.189919184727946 0.059933097070308 0.050287851047881 + 29 -0.153462531321883 -0.036533138952795 0.023063713094604 + 29 0.217966872493195 0.146280683121037 -0.147864803068393 + 29 -0.286150606408035 0.017003288408220 0.136239359036478 + 29 -0.090381183018386 -0.038404945307011 -0.091838274125663 + 29 0.157809186391913 0.261940119446250 0.000483720927957 + 29 0.269192889961869 -0.195660494494687 -0.209990037058121 + 29 0.243098267540481 -0.418177469247002 -0.197044408118998 + 29 -0.279483332388102 0.254333874991889 0.040487545297053 + 29 -0.034172681706655 -0.178441718143310 0.116087718874753 + 29 0.267062112710925 0.109834297780903 -0.096431560143252 + 29 0.137128340733691 -0.136230747509445 -0.067317752923243 + 29 -0.053584893517466 -0.244927409009630 0.234626517977929 + 29 -0.260472042261043 -0.221166995053933 0.231006548141465 + 29 0.038124028388429 -0.054178313146064 0.077911100794533 + 29 0.131175863076334 0.010561263400668 -0.122373605270601 + 29 -0.051847614304821 0.017747854003787 0.156078928437811 + 29 0.016372591795986 0.317159252727901 -0.217826474475432 + 29 -0.195131391539952 -0.314884627571674 0.290084486557875 + 29 0.245557715021123 0.226365784884026 -0.200407509439328 + 29 0.295620491493375 -0.022593926242549 -0.151044819356534 + 29 0.295791647072401 0.163169522866220 0.113379541168090 + 29 0.097904267691860 0.058002412113495 0.261899731570121 + 29 -0.251897691547044 0.101026663917404 -0.036025079677051 + 29 0.166894630014782 0.024179346610414 0.267945682095176 + 29 0.195098920781575 -0.098910652950119 -0.064479841968853 + 29 -0.269113384381569 0.262337112616207 -0.249976478871294 + 29 -0.304190644752241 -0.257936867896764 0.139405955373689 + 29 0.139919116113127 0.087042325084815 -0.077713377282725 + 29 -0.239036612201027 0.043407926823695 -0.189726618480643 + 29 -0.109388024335218 0.055875751616058 0.255934957353371 + 29 0.081582416681449 0.093698503185993 -0.194005617971188 + 29 -0.174609711167224 0.057578086759398 -0.066470320146611 + 29 0.018825979327001 0.088110263542757 -0.049663752380403 + 29 0.075390671557196 -0.147803479106219 -0.002944310856001 + 29 -0.289100872885589 -0.281128842884950 -0.085796820798629 + 29 -0.140710376350493 0.125393869504141 0.255970948401336 + 29 0.094651489384032 -0.290176510384520 0.162441856162969 + 29 0.194815684386458 -0.109305103809495 0.026989970602270 + 29 -0.253864042546901 -0.134921519068418 -0.313081800263495 + 29 -0.148535716951653 0.075632687265526 -0.149771410402516 + 29 -0.320811456065136 0.088323295216939 0.282505059590663 + 29 0.135179580571057 0.022233960671283 0.070306602653972 + 29 0.253148666202706 0.235817072325729 0.032041470699318 + 29 -0.192859451719028 0.102399544991708 -0.313516085944076 + 29 0.205937322432524 -0.030456072976044 -0.217323256690633 + 29 0.109171057697099 -0.057673947054306 0.123018656656811 + 29 -0.012953105289729 0.213046712835968 0.033566510176047 + 29 -0.287709918890991 0.231411949275129 0.067825718169970 + 29 0.334261066485487 -0.204903752903199 -0.079289931288616 + 29 0.306200033410787 -0.246006175482364 0.019640419845206 + 29 -0.091338060573564 0.126749550784786 0.086914923337986 + 29 0.121304804141541 0.329735052567359 0.289658233653786 + Velocity (bohr/fs) + 29 -0.002253324374425 -0.001222550142879 0.004168973602574 + 29 -0.002042748174272 0.006091985390582 -0.003944975064336 + 29 -0.005943384143787 -0.003390137009344 0.000592281454169 + 29 0.004761675078702 -0.004210394759210 0.004792081692077 + 29 -0.005153358644683 0.001890865967620 -0.007029223074456 + 29 -0.004057969533472 -0.003673969666632 -0.002408758726463 + 29 0.004782100154956 -0.002718333874669 -0.005327533448763 + 29 0.003267280563410 0.001570610016675 -0.005688285003786 + 29 -0.002284043291267 -0.004324798877382 0.001019045115488 + 29 -0.006558570854356 -0.005763737910196 0.005867837697827 + 29 0.006303932912092 0.000457961468513 0.006229215261574 + 29 0.003334762418601 0.005034952708169 0.001953262868445 + 29 0.001126313190145 0.001388545464830 0.005630306925781 + 29 -0.002894796759740 -0.002930971925772 0.004307782555906 + 29 0.005961363873680 0.001021949969379 -0.003347280650859 + 29 -0.005656360933094 -0.006531209906827 0.000080583849546 + 29 -0.001044934712858 0.005834340542559 -0.003166164638945 + 29 -0.003551500261389 -0.004439782153762 -0.002254048974208 + 29 0.002703690373626 -0.000928942509807 0.005630217183020 + 29 -0.003645326383983 -0.001116748166482 0.003239228736057 + 29 -0.002668974641531 -0.002078588112807 0.003259167560485 + 29 0.006488918926060 0.001323273934001 -0.001879488257730 + 29 -0.006770170312406 -0.002445399536876 0.004833106097104 + 29 -0.001720720374675 0.003400749511972 -0.005156908638187 + 29 0.002857390960613 0.006401159065145 0.002554478779912 + 29 0.005357994084128 -0.004741954786288 -0.007061382173362 + 29 0.004906475706648 -0.006148206751169 -0.004778697371528 + 29 -0.005646035859408 0.003027160188903 0.003918445223375 + 29 0.001994594802751 -0.000232480701326 0.000761421645411 + 29 0.006371182680250 0.003562524176930 -0.002720644867469 + 29 0.005119489542868 -0.003725367101540 -0.005574956402733 + 29 0.001616848250893 -0.005691983431440 0.002268534400326 + 29 -0.004956737466362 -0.007107035542398 0.006011724769711 + 29 0.001054047215742 -0.002791286803820 0.003846512184368 + 29 0.003320452807085 -0.000788570178420 -0.006251982987784 + 29 -0.001029689282149 0.001108433633187 0.003792044348731 + 29 0.003049335973832 0.005538515813631 -0.003414465477295 + 29 -0.004443349766503 -0.006820403629046 0.005026697500458 + 29 0.004042337705426 0.004340573129329 0.000752223799901 + 29 0.004678120646306 -0.001640684810958 0.004127364113422 + 29 0.005469845048703 0.004500910280027 0.005901292556358 + 29 0.003032223875848 0.000162214901310 0.006452659430608 + 29 -0.004215688527329 0.001507512185421 0.002666111831288 + 29 0.002115788483440 0.002680360397690 0.006363709956037 + 29 0.004202940970642 -0.004518223796636 0.003558706563207 + 29 -0.003732988820023 0.004416688460121 -0.003394362634048 + 29 -0.005397640897093 -0.004801072787882 0.005055600973568 + 29 0.005543473343445 0.001189179829198 0.001335664221705 + 29 -0.004846925116285 0.001276631017818 -0.005818223355612 + 29 -0.000476342238036 -0.001475711727523 0.004173144843783 + 29 -0.002397393446680 0.003162875184422 -0.005794257257472 + 29 -0.006154844960909 0.000394892394925 -0.001971960176242 + 29 0.003042918257638 0.003212069817995 -0.002362588521444 + 29 -0.001152335154963 -0.000199324837064 0.000448761476253 + 29 -0.006781643235629 -0.005799245007001 -0.002499783155606 + 29 0.000513917900103 0.005440887383578 0.005062958144055 + 29 0.004590269359910 -0.004672733140228 0.001524590171423 + 29 0.006117475936933 -0.001607129297055 0.003116744615467 + 29 -0.006829569359532 -0.004339376276068 -0.003903164055540 + 29 -0.004142780599427 0.003030928085751 -0.004285864181985 + 29 -0.005657732162828 0.004235581024897 0.006364890448463 + 29 0.002976454687931 -0.000626527065443 -0.002488107014736 + 29 0.004245494188797 0.005330944193272 0.001617687404346 + 29 -0.002336480684034 0.004079132093995 -0.006060128831705 + 29 0.005185048481515 -0.000681717649554 -0.004838492865905 + 29 0.001291851826054 0.001193182591592 0.004816472084504 + 29 -0.001372349244471 0.005197748884483 -0.001075901786642 + 29 -0.004993096757016 0.004845387453425 0.003554676984272 + 29 0.006101511151979 -0.004208668654197 -0.001760801289666 + 29 0.005220307396788 -0.006329765038886 -0.000503309452290 + 29 -0.001723853355373 0.003359800795703 0.003837961350512 + 29 0.001074218282142 0.004780014099543 0.005108381169672 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459350E+06 + 29 0.1661257540E+03 -0.1677676047E+04 0.1899629572E+02 + 29 0.1661609232E+03 -0.1678703719E+04 0.1900065007E+02 + 29 0.1661613356E+03 -0.1678370117E+04 0.1900029045E+02 + 29 0.1661803647E+03 -0.1678977276E+04 0.1900366749E+02 + 29 0.1662012495E+03 -0.1679498055E+04 0.1900574538E+02 + 29 0.1661597254E+03 -0.1677915423E+04 0.1899807691E+02 + 29 0.1661593445E+03 -0.1678868496E+04 0.1900273066E+02 + 29 0.1661482783E+03 -0.1678445587E+04 0.1899922410E+02 + 29 0.1661309293E+03 -0.1677486947E+04 0.1899371062E+02 + 29 0.1661843635E+03 -0.1680714030E+04 0.1900780185E+02 + 29 0.1661938018E+03 -0.1679370734E+04 0.1900501484E+02 + 29 0.1661452971E+03 -0.1678171638E+04 0.1899839848E+02 + 29 0.1661547717E+03 -0.1677973436E+04 0.1899880259E+02 + 29 0.1661526025E+03 -0.1677877357E+04 0.1899828431E+02 + 29 0.1661530848E+03 -0.1678279892E+04 0.1899838342E+02 + 29 0.1662032749E+03 -0.1679316443E+04 0.1900554871E+02 + 29 0.1661639863E+03 -0.1678284446E+04 0.1899975061E+02 + 29 0.1661284804E+03 -0.1678108235E+04 0.1899845991E+02 + 29 0.1661418336E+03 -0.1678158647E+04 0.1899809721E+02 + 29 0.1661595007E+03 -0.1677582832E+04 0.1899705286E+02 + 29 0.1661466434E+03 -0.1677476066E+04 0.1899647239E+02 + 29 0.1661610946E+03 -0.1678469997E+04 0.1899965170E+02 + 29 0.1661519490E+03 -0.1679451050E+04 0.1900267395E+02 + 29 0.1661471998E+03 -0.1678091691E+04 0.1899901632E+02 + 29 0.1661392546E+03 -0.1678762802E+04 0.1899839316E+02 + 29 0.1662005820E+03 -0.1680187501E+04 0.1900740319E+02 + 29 0.1662032792E+03 -0.1679669207E+04 0.1900650020E+02 + 29 0.1661453282E+03 -0.1678721193E+04 0.1899830210E+02 + 29 0.1661266285E+03 -0.1676747553E+04 0.1899300827E+02 + 29 0.1661445706E+03 -0.1678925879E+04 0.1900079928E+02 + 29 0.1661849185E+03 -0.1679079159E+04 0.1900307255E+02 + 29 0.1661292710E+03 -0.1678182020E+04 0.1899697344E+02 + 29 0.1661983197E+03 -0.1680643002E+04 0.1900984782E+02 + 29 0.1661282563E+03 -0.1677422670E+04 0.1899519853E+02 + 29 0.1661491600E+03 -0.1678369924E+04 0.1899836966E+02 + 29 0.1661342674E+03 -0.1677228936E+04 0.1899309668E+02 + 29 0.1661691917E+03 -0.1678508271E+04 0.1899921641E+02 + 29 0.1662252786E+03 -0.1679907899E+04 0.1900771975E+02 + 29 0.1661433291E+03 -0.1677840692E+04 0.1899569169E+02 + 29 0.1661339757E+03 -0.1678002522E+04 0.1899609562E+02 + 29 0.1661785308E+03 -0.1679735422E+04 0.1900616245E+02 + 29 0.1661660188E+03 -0.1678402862E+04 0.1899917070E+02 + 29 0.1661386542E+03 -0.1677635105E+04 0.1899529443E+02 + 29 0.1661752497E+03 -0.1678491542E+04 0.1900126072E+02 + 29 0.1661613043E+03 -0.1678457157E+04 0.1899974720E+02 + 29 0.1661613087E+03 -0.1678311874E+04 0.1899949456E+02 + 29 0.1661687100E+03 -0.1679494165E+04 0.1900422781E+02 + 29 0.1661354701E+03 -0.1677897439E+04 0.1899625251E+02 + 29 0.1661840678E+03 -0.1678627669E+04 0.1900096694E+02 + 29 0.1661347662E+03 -0.1677408126E+04 0.1899442567E+02 + 29 0.1661702173E+03 -0.1678437438E+04 0.1899989036E+02 + 29 0.1661610864E+03 -0.1678046524E+04 0.1899826601E+02 + 29 0.1661293405E+03 -0.1677503118E+04 0.1899491466E+02 + 29 0.1660963101E+03 -0.1676800826E+04 0.1899077714E+02 + 29 0.1661788660E+03 -0.1679848749E+04 0.1900737366E+02 + 29 0.1661654614E+03 -0.1678585342E+04 0.1900078656E+02 + 29 0.1661665217E+03 -0.1678189578E+04 0.1899932314E+02 + 29 0.1661504326E+03 -0.1678484110E+04 0.1900026779E+02 + 29 0.1661756012E+03 -0.1679716997E+04 0.1900575846E+02 + 29 0.1661369356E+03 -0.1678307621E+04 0.1899939562E+02 + 29 0.1661946014E+03 -0.1679953459E+04 0.1900701316E+02 + 29 0.1661276103E+03 -0.1677238247E+04 0.1899387286E+02 + 29 0.1661661544E+03 -0.1678450732E+04 0.1900142165E+02 + 29 0.1661705841E+03 -0.1678825833E+04 0.1900086306E+02 + 29 0.1661541464E+03 -0.1678584494E+04 0.1900081917E+02 + 29 0.1661565023E+03 -0.1677609875E+04 0.1899687773E+02 + 29 0.1661520080E+03 -0.1677738291E+04 0.1899906955E+02 + 29 0.1661685242E+03 -0.1678900387E+04 0.1900180283E+02 + 29 0.1661431319E+03 -0.1678929246E+04 0.1900040322E+02 + 29 0.1661847070E+03 -0.1679123679E+04 0.1900471146E+02 + 29 0.1661551332E+03 -0.1677741085E+04 0.1899668827E+02 + 29 0.1661504063E+03 -0.1678536604E+04 0.1899920193E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8000000000E+01, Etot,Ep,Ek (eV) = -0.3576794891E+06 -0.3576824266E+06 0.2937480807E+01, SCF = 5 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8000000000E+01 0.31563E+03 0.30000E+03 0.47472E+03 0.10000E+03 0.37977E+04 + TOTAL MOMENTUM + 0.59466E+00 -0.55854E+00 0.24882E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5748015871E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734445E+03 -0.294756E+00 -0.248676E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.294763E+00 0.734420E+03 -0.277701E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.248670E+00 -0.277717E+00 0.734491E+03 + Pressure Internal(Hartree/bohr^3) + -0.4679071971E-02 0.1877882932E-05 0.1584268680E-05 + 0.1877882932E-05 -0.4678914205E-02 0.1769255376E-05 + 0.1584268680E-05 0.1769255376E-05 -0.4679365528E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998970564152964 0.999439949082002 0.002886921842151 1 1 1 + 29 0.165775760502145 0.169436335427977 0.997337295907786 1 1 1 + 29 0.163968085950370 0.998491483957052 0.250444541228572 1 1 1 + 29 0.002151583968339 0.164726293772073 0.253247227646173 1 1 1 + 29 0.997705832278618 0.000876157829330 0.495225020247725 1 1 1 + 29 0.164808523072388 0.165015012878756 0.498339472432085 1 1 1 + 29 0.168836275159769 0.998783811574691 0.746382432470170 1 1 1 + 29 0.001490898641013 0.167412407168557 0.746147188584050 1 1 1 + 29 0.998958641520226 0.331418432088229 0.000633916312974 1 1 1 + 29 0.163710704993152 0.497402065893532 0.003963532051704 1 1 1 + 29 0.169551357201470 0.333537949584786 0.254157443536217 1 1 1 + 29 0.001514772319682 0.502279110754985 0.251297754537867 1 1 1 + 29 0.000519676154492 0.333970150602867 0.503873097867529 1 1 1 + 29 0.165356697865372 0.498656587562359 0.502855188385405 1 1 1 + 29 0.169320400177476 0.333800041276025 0.747744869997577 1 1 1 + 29 0.997445578176839 0.497044670045772 0.750009940142220 1 1 1 + 29 0.999538831366543 0.669294290939641 0.997840604277827 1 1 1 + 29 0.165046691825123 0.831315663153947 0.998459910927632 1 1 1 + 29 0.167878317235853 0.666233535931730 0.253778659016903 1 1 1 + 29 0.998340275387154 0.832854897961147 0.252166760301982 1 1 1 + 29 0.998780705495057 0.665737009338590 0.502170554386203 1 1 1 + 29 0.169590989487408 0.833956217710341 0.498697197725092 1 1 1 + 29 0.163598926914539 0.665588851430731 0.753256633872384 1 1 1 + 29 0.999216616609236 0.834827589224846 0.746545426194470 1 1 1 + 29 0.334637680333351 0.002897776614821 0.001694885591592 1 1 1 + 29 0.502438068156579 0.164520434103791 0.995234358230939 1 1 1 + 29 0.502231766879015 0.997175078658212 0.246756494451023 1 1 1 + 29 0.330764469518160 0.168069559284197 0.252617168210332 1 1 1 + 29 0.334206658648457 0.999851870588979 0.500550113157403 1 1 1 + 29 0.502885332479778 0.168269151541053 0.498159607071541 1 1 1 + 29 0.502298264166197 0.998318502263164 0.746276413595163 1 1 1 + 29 0.334034281389887 0.164086272743448 0.751595217587487 1 1 1 + 29 0.331076300455529 0.330136245412639 0.004075285097232 1 1 1 + 29 0.500475569447219 0.498752540530853 0.002580959482712 1 1 1 + 29 0.501501380045525 0.332988026883695 0.245807663302547 1 1 1 + 29 0.332865416170685 0.500495140991584 0.252574472222466 1 1 1 + 29 0.334686503103693 0.335864139633998 0.497652024170298 1 1 1 + 29 0.497985176404041 0.496904384686040 0.503444231686862 1 1 1 + 29 0.501850565693533 0.335310530056387 0.750423361441604 1 1 1 + 29 0.335477689578733 0.499267992242133 0.752679290737115 1 1 1 + 29 0.335828630366595 0.668699082203175 0.003958336890634 1 1 1 + 29 0.501365550089191 0.833419685626675 0.004379047924063 1 1 1 + 29 0.498071267100358 0.667358351694768 0.251755502908140 1 1 1 + 29 0.334311756779147 0.834524839906887 0.254322453683423 1 1 1 + 29 0.335242100049840 0.664643626685385 0.502335200522046 1 1 1 + 29 0.498279651695849 0.835354742771286 0.497652178349004 1 1 1 + 29 0.497534660818165 0.664476602265501 0.753408790588807 1 1 1 + 29 0.335820958020670 0.833882310419440 0.750856050350175 1 1 1 + 29 0.664462869065443 0.000575453117634 0.996068869859332 1 1 1 + 29 0.833095086020906 0.166028115072405 0.002866095018174 1 1 1 + 29 0.832294294976986 0.001422655153727 0.246083411664955 1 1 1 + 29 0.663900796985016 0.166854900039351 0.248666058986834 1 1 1 + 29 0.668015967081752 0.001443303651279 0.498413126169750 1 1 1 + 29 0.832843827720269 0.166540442602653 0.500296864356606 1 1 1 + 29 0.830261882650440 0.997363850510214 0.748308746177898 1 1 1 + 29 0.666858540540342 0.169103887334853 0.753453735923621 1 1 1 + 29 0.668719367827189 0.331194126685897 0.001073507581072 1 1 1 + 29 0.836089294290959 0.499261690255685 0.002079566012873 1 1 1 + 29 0.830248761869512 0.331380682808285 0.247291987198164 1 1 1 + 29 0.664796867782936 0.501359823625446 0.247099777467370 1 1 1 + 29 0.664084021835338 0.335229024411617 0.504329120556486 1 1 1 + 29 0.834684590307226 0.499728323550860 0.498376316878962 1 1 1 + 29 0.835274316064593 0.335749973617027 0.751084962288725 1 1 1 + 29 0.665583853847403 0.501830712353831 0.745860395717243 1 1 1 + 29 0.669011265278410 0.666356550073778 0.996706847512831 1 1 1 + 29 0.833932700686258 0.833846675845458 0.003241081434941 1 1 1 + 29 0.832723629907864 0.669018052932669 0.249298866688368 1 1 1 + 29 0.664386735301074 0.835534262449161 0.252384261770777 1 1 1 + 29 0.669450952526251 0.664752139597961 0.498799213895629 1 1 1 + 29 0.835719710338755 0.830472291416846 0.499674702495085 1 1 1 + 29 0.832548545598098 0.668184477411397 0.752578283981118 1 1 1 + 29 0.667172976126735 0.835530887996590 0.753500047411873 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001029435847036 -0.000560050917998 0.002886921842151 1 1 1 + 29 0.165775760502145 0.169436335427977 -0.002662704092214 1 1 1 + 29 0.163968085950370 -0.001508516042948 0.250444541228572 1 1 1 + 29 0.002151583968340 0.164726293772073 0.253247227646174 1 1 1 + 29 -0.002294167721382 0.000876157829330 0.495225020247725 1 1 1 + 29 0.164808523072388 0.165015012878756 0.498339472432085 1 1 1 + 29 0.168836275159769 -0.001216188425309 0.746382432470170 1 1 1 + 29 0.001490898641013 0.167412407168557 0.746147188584049 1 1 1 + 29 -0.001041358479774 0.331418432088229 0.000633916312974 1 1 1 + 29 0.163710704993151 0.497402065893532 0.003963532051704 1 1 1 + 29 0.169551357201470 0.333537949584786 0.254157443536218 1 1 1 + 29 0.001514772319683 0.502279110754985 0.251297754537867 1 1 1 + 29 0.000519676154493 0.333970150602867 0.503873097867529 1 1 1 + 29 0.165356697865372 0.498656587562359 0.502855188385405 1 1 1 + 29 0.169320400177475 0.333800041276025 0.747744869997577 1 1 1 + 29 -0.002554421823161 0.497044670045772 0.750009940142220 1 1 1 + 29 -0.000461168633457 0.669294290939641 -0.002159395722173 1 1 1 + 29 0.165046691825123 0.831315663153947 -0.001540089072368 1 1 1 + 29 0.167878317235853 0.666233535931730 0.253778659016904 1 1 1 + 29 -0.001659724612846 0.832854897961146 0.252166760301982 1 1 1 + 29 -0.001219294504942 0.665737009338591 0.502170554386203 1 1 1 + 29 0.169590989487408 0.833956217710341 0.498697197725092 1 1 1 + 29 0.163598926914539 0.665588851430731 0.753256633872384 1 1 1 + 29 -0.000783383390764 0.834827589224846 0.746545426194470 1 1 1 + 29 0.334637680333351 0.002897776614821 0.001694885591592 1 1 1 + 29 0.502438068156579 0.164520434103791 -0.004765641769061 1 1 1 + 29 0.502231766879016 -0.002824921341788 0.246756494451023 1 1 1 + 29 0.330764469518160 0.168069559284197 0.252617168210332 1 1 1 + 29 0.334206658648457 -0.000148129411022 0.500550113157403 1 1 1 + 29 0.502885332479779 0.168269151541053 0.498159607071542 1 1 1 + 29 0.502298264166197 -0.001681497736836 0.746276413595164 1 1 1 + 29 0.334034281389887 0.164086272743449 0.751595217587487 1 1 1 + 29 0.331076300455530 0.330136245412639 0.004075285097232 1 1 1 + 29 0.500475569447219 0.498752540530852 0.002580959482712 1 1 1 + 29 0.501501380045526 0.332988026883695 0.245807663302547 1 1 1 + 29 0.332865416170685 0.500495140991584 0.252574472222466 1 1 1 + 29 0.334686503103693 0.335864139633998 0.497652024170298 1 1 1 + 29 0.497985176404042 0.496904384686040 0.503444231686862 1 1 1 + 29 0.501850565693533 0.335310530056387 0.750423361441604 1 1 1 + 29 0.335477689578733 0.499267992242133 0.752679290737114 1 1 1 + 29 0.335828630366595 0.668699082203175 0.003958336890634 1 1 1 + 29 0.501365550089191 0.833419685626675 0.004379047924063 1 1 1 + 29 0.498071267100358 0.667358351694768 0.251755502908140 1 1 1 + 29 0.334311756779147 0.834524839906887 0.254322453683422 1 1 1 + 29 0.335242100049840 0.664643626685385 0.502335200522047 1 1 1 + 29 0.498279651695849 0.835354742771287 0.497652178349004 1 1 1 + 29 0.497534660818166 0.664476602265501 0.753408790588807 1 1 1 + 29 0.335820958020670 0.833882310419440 0.750856050350175 1 1 1 + 29 0.664462869065443 0.000575453117634 -0.003931130140668 1 1 1 + 29 0.833095086020906 0.166028115072405 0.002866095018173 1 1 1 + 29 0.832294294976986 0.001422655153727 0.246083411664955 1 1 1 + 29 0.663900796985015 0.166854900039352 0.248666058986834 1 1 1 + 29 0.668015967081752 0.001443303651279 0.498413126169750 1 1 1 + 29 0.832843827720269 0.166540442602653 0.500296864356606 1 1 1 + 29 0.830261882650439 -0.002636149489785 0.748308746177898 1 1 1 + 29 0.666858540540342 0.169103887334853 0.753453735923621 1 1 1 + 29 0.668719367827189 0.331194126685897 0.001073507581072 1 1 1 + 29 0.836089294290959 0.499261690255685 0.002079566012873 1 1 1 + 29 0.830248761869512 0.331380682808285 0.247291987198164 1 1 1 + 29 0.664796867782936 0.501359823625445 0.247099777467370 1 1 1 + 29 0.664084021835338 0.335229024411617 0.504329120556487 1 1 1 + 29 0.834684590307226 0.499728323550859 0.498376316878962 1 1 1 + 29 0.835274316064593 0.335749973617028 0.751084962288725 1 1 1 + 29 0.665583853847403 0.501830712353831 0.745860395717243 1 1 1 + 29 0.669011265278410 0.666356550073779 -0.003293152487169 1 1 1 + 29 0.833932700686258 0.833846675845458 0.003241081434941 1 1 1 + 29 0.832723629907864 0.669018052932669 0.249298866688368 1 1 1 + 29 0.664386735301074 0.835534262449160 0.252384261770777 1 1 1 + 29 0.669450952526251 0.664752139597961 0.498799213895629 1 1 1 + 29 0.835719710338755 0.830472291416846 0.499674702495085 1 1 1 + 29 0.832548545598098 0.668184477411397 0.752578283981118 1 1 1 + 29 0.667172976126735 0.835530887996590 0.753500047411873 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.142152483167377 -0.082744569950987 0.347306750962599 + 29 0.054471101986757 0.330157452278406 -0.133490162441326 + 29 -0.305719150385763 -0.037576940321642 0.148510209741245 + 29 0.200913316481569 -0.341632298716819 0.205275624427452 + 29 -0.058532142024176 0.175955790753170 -0.325118886713995 + 29 -0.271149311888340 -0.111258942731881 -0.182275651877616 + 29 0.239496489635994 -0.060073124027848 -0.242427733689853 + 29 0.194312486775740 0.222347457376980 -0.231184748685218 + 29 -0.135081429821966 -0.017202998353385 -0.122361375833809 + 29 -0.231658202347916 -0.201835611344589 0.204927491273430 + 29 0.425052083419488 0.006009245682790 0.077316406182395 + 29 0.167878115043701 0.223064871988326 0.008707067707900 + 29 0.088210507825889 0.097833038189572 0.398097465828538 + 29 -0.128200964216249 -0.207867461707535 -0.008295300992521 + 29 0.076464565215816 0.063311732034590 -0.105745998767534 + 29 -0.239058589556683 -0.295664694819643 -0.130012464015024 + 29 0.004088358014407 0.217337696278796 -0.170273358819610 + 29 -0.209000975585173 -0.235513245605581 -0.127155496515952 + 29 0.067321521836069 -0.094552613074110 0.128617932318391 + 29 -0.210432203565478 0.062962974722655 0.052703459152256 + 29 -0.171064125988409 -0.039989081853987 0.021080322352687 + 29 0.241828113436286 0.161849292852224 -0.166368053179204 + 29 -0.313057593098660 0.026911150074690 0.144065859910007 + 29 -0.101286372916042 -0.046053532841910 -0.099140743431646 + 29 0.169091918522497 0.282478315917099 -0.001772878222303 + 29 0.297774328405146 -0.213711097767561 -0.228050007826127 + 29 0.264953977099534 -0.460894044290998 -0.213706107652696 + 29 -0.308453096493483 0.277549268781569 0.049256624079272 + 29 -0.041976764966711 -0.199000430081489 0.130095902721226 + 29 0.292493685488680 0.119981656637417 -0.105944235179140 + 29 0.147296413724507 -0.154522982165684 -0.079367971883394 + 29 -0.062113589984042 -0.270891175357396 0.252577582539084 + 29 -0.284489073803856 -0.240772320754404 0.250084283183001 + 29 0.045191332485595 -0.060838214747449 0.090578939957665 + 29 0.146212336347358 0.016472345947563 -0.136906496781183 + 29 -0.054520467198080 0.022860386072716 0.176229154218836 + 29 0.014755069775882 0.349182285427923 -0.238903356804994 + 29 -0.217301205886390 -0.344415708088665 0.315198651302409 + 29 0.269260550174485 0.250961048047704 -0.222260626303104 + 29 0.327785932529339 -0.026508871449979 -0.172646218965103 + 29 0.325041929789369 0.178483085756700 0.126130506950589 + 29 0.108963578215198 0.064313595415323 0.288952985213453 + 29 -0.278874033350134 0.110002849691495 -0.041903518714018 + 29 0.181107053008997 0.027814368284046 0.299885857667040 + 29 0.214149076788926 -0.108411704709253 -0.075328053272082 + 29 -0.299584636897714 0.288047356624350 -0.275362932309242 + 29 -0.333241930720647 -0.280502792239612 0.151118832031455 + 29 0.151647556762441 0.098101439410739 -0.089867518699604 + 29 -0.259831497562362 0.047110308625930 -0.208179404412342 + 29 -0.119245448646787 0.063077345969819 0.282472594512715 + 29 0.090139795984513 0.104237090280549 -0.216970359555253 + 29 -0.189557757264721 0.062416019790355 -0.070168541765319 + 29 0.024148205068458 0.100900944136537 -0.056519628240240 + 29 0.083197521780854 -0.164031408451111 -0.002435011972527 + 29 -0.317214517701430 -0.304906817465903 -0.091356330608631 + 29 -0.152265148157809 0.140350006453336 0.282709115242257 + 29 0.107020752636137 -0.320811661921122 0.179001631566759 + 29 0.213745431250427 -0.119166009613851 0.028238297018465 + 29 -0.275354783307002 -0.147982200558653 -0.345358014690412 + 29 -0.164232595073821 0.086647007704503 -0.168548585759703 + 29 -0.349122254444238 0.093585875887026 0.311070690817521 + 29 0.152985546075852 0.028885778819003 0.077769106917196 + 29 0.283490945328988 0.258025125196515 0.034567040170412 + 29 -0.209649912690392 0.111770651326894 -0.342192128311173 + 29 0.229732150083575 -0.031789845900148 -0.236731262353364 + 29 0.125032966504928 -0.066705145630221 0.138684840226689 + 29 -0.010987102042250 0.235885705503376 0.037030216578683 + 29 -0.317579663790696 0.253753989490636 0.073957841459900 + 29 0.370988292389275 -0.223650835892961 -0.087658132501670 + 29 0.339005254377963 -0.275951550408554 0.018960690914114 + 29 -0.100258817083024 0.140944916316259 0.096609248501118 + 29 0.134505911468666 0.363080228355230 0.320987082267499 + Velocity (bohr/fs) + 29 -0.002091029710004 -0.001133150837793 0.003846337931491 + 29 -0.001944793227078 0.005667164662242 -0.003691697819124 + 29 -0.005533514574839 -0.003192845187634 0.000520113899245 + 29 0.004444933992759 -0.003886954551399 0.004472763929502 + 29 -0.004852426548259 0.001739816791077 -0.006554202960648 + 29 -0.003761329978600 -0.003441298756114 -0.002227009816467 + 29 0.004454360364544 -0.002552074792429 -0.004968618413260 + 29 0.003034695623527 0.001425047290268 -0.005312481937647 + 29 -0.002122353555931 -0.004081767821734 0.000994925420789 + 29 -0.006134032663796 -0.005390780384058 0.005488959713411 + 29 0.005842328373755 0.000431046533312 0.005864989025949 + 29 0.003105314154188 0.004697595637507 0.001843640524878 + 29 0.001040250913550 0.001285720991441 0.005213348426206 + 29 -0.002700807074913 -0.002713818573426 0.004071501946237 + 29 0.005611407226444 0.000948491844641 -0.003134807204573 + 29 -0.005280788925326 -0.006091664958676 0.000110121814493 + 29 -0.000988813083869 0.005454911975462 -0.002945464648260 + 29 -0.003299712877477 -0.004131493486771 -0.002095453932925 + 29 0.002535964500376 -0.000852266263890 0.005285206922599 + 29 -0.003388012190211 -0.001072173002148 0.003045839770886 + 29 -0.002476197763185 -0.001953036439937 0.003072885793347 + 29 0.006066156181467 0.001207156929730 -0.001731779729790 + 29 -0.006312415665002 -0.002316376204469 0.004526893494583 + 29 -0.001598884208526 0.003224582924479 -0.004845261452113 + 29 0.002653869684737 0.005971441615094 0.002413480792449 + 29 0.004982783467450 -0.004422775156758 -0.006610016025507 + 29 0.004564437654756 -0.005685785296815 -0.004457294738676 + 29 -0.005251980910629 0.002785661466233 0.003689366114766 + 29 0.001894982758259 -0.000166979331337 0.000684997881661 + 29 0.005941010277270 0.003333575765732 -0.002542052299796 + 29 0.004796874776387 -0.003478918109755 -0.005246383944281 + 29 0.001543630105382 -0.005305449495873 0.002075195178924 + 29 -0.004606772847562 -0.006649812348521 0.005612364255735 + 29 0.000984170983957 -0.002620976638878 0.003610423590703 + 29 0.003098246607582 -0.000748759610777 -0.005870286613037 + 29 -0.000957943396960 0.001041509251867 0.003536113517503 + 29 0.002876466698266 0.005139465695241 -0.003162045470669 + 29 -0.004140246067724 -0.006351489937852 0.004664451536776 + 29 0.003747113925761 0.004034096865227 0.000769612712957 + 29 0.004332611218474 -0.001543159634675 0.003944412645481 + 29 0.005080938470597 0.004204499154631 0.005541735621902 + 29 0.002835784700941 0.000136186810073 0.006019198143389 + 29 -0.003908658709224 0.001394758370728 0.002529635391402 + 29 0.001950309675073 0.002524972415656 0.005932796086457 + 29 0.003913568141976 -0.004239594782752 0.003381531401739 + 29 -0.003447345570613 0.004095814058581 -0.003133482659599 + 29 -0.005010409261727 -0.004460620993496 0.004735666172541 + 29 0.005196430063825 0.001097630263181 0.001285223772283 + 29 -0.004509459414181 0.001193448499532 -0.005441161263511 + 29 -0.000418122129155 -0.001410747759935 0.003867401085800 + 29 -0.002288852349466 0.002960461374841 -0.005416696445195 + 29 -0.005763885379852 0.000356328870704 -0.001843915257975 + 29 0.002868751087143 0.003008182124713 -0.002217203349098 + 29 -0.001110772237677 -0.000144808050935 0.000424710284885 + 29 -0.006322263068599 -0.005396987837384 -0.002336915444973 + 29 0.000526385187120 0.005103115961612 0.004707999252445 + 29 0.004308446806614 -0.004329253799751 0.001392699855329 + 29 0.005722388739595 -0.001486436874394 0.002936787863846 + 29 -0.006378295385426 -0.004060088043360 -0.003595596852352 + 29 -0.003870191488019 0.002840780540140 -0.004004592845329 + 29 -0.005251592234884 0.003976117889035 0.005930320037905 + 29 0.002771756784140 -0.000599032097252 -0.002371253800197 + 29 0.003935998541687 0.004967429425113 0.001518991186279 + 29 -0.002151201145200 0.003823814997292 -0.005633734180996 + 29 0.004837711953480 -0.000635358047126 -0.004507744650985 + 29 0.001187784037965 0.001144590022837 0.004513773717260 + 29 -0.001293164275015 0.004847860274585 -0.001026288349107 + 29 -0.004632706899277 0.004509918176048 0.003338442718238 + 29 0.005665918479341 -0.003916286019229 -0.001640198331756 + 29 0.004841792125666 -0.005907126559877 -0.000480877985418 + 29 -0.001601853899029 0.003136772228181 0.003600248083398 + 29 0.000979164281873 0.004419190862495 0.004740872792380 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459082E+06 + 29 0.1661393062E+03 -0.1678445823E+04 0.1899927242E+02 + 29 0.1661608724E+03 -0.1678492160E+04 0.1900017596E+02 + 29 0.1661619308E+03 -0.1678436123E+04 0.1900017024E+02 + 29 0.1661682012E+03 -0.1678459175E+04 0.1900085266E+02 + 29 0.1661802466E+03 -0.1678511460E+04 0.1900086583E+02 + 29 0.1661719336E+03 -0.1678323372E+04 0.1900029220E+02 + 29 0.1661480195E+03 -0.1678563175E+04 0.1900042837E+02 + 29 0.1661458935E+03 -0.1678550713E+04 0.1899900959E+02 + 29 0.1661559413E+03 -0.1678367013E+04 0.1899909828E+02 + 29 0.1661454034E+03 -0.1678842555E+04 0.1899939669E+02 + 29 0.1661801374E+03 -0.1678452275E+04 0.1900134846E+02 + 29 0.1661499718E+03 -0.1678474669E+04 0.1899970114E+02 + 29 0.1661630676E+03 -0.1678352281E+04 0.1900029286E+02 + 29 0.1661627889E+03 -0.1678328343E+04 0.1900027795E+02 + 29 0.1661611907E+03 -0.1678431686E+04 0.1899968352E+02 + 29 0.1661851770E+03 -0.1678462847E+04 0.1900133919E+02 + 29 0.1661672528E+03 -0.1678406752E+04 0.1900019560E+02 + 29 0.1661342628E+03 -0.1678492845E+04 0.1900003347E+02 + 29 0.1661472613E+03 -0.1678501811E+04 0.1899911702E+02 + 29 0.1661732454E+03 -0.1678298433E+04 0.1899971127E+02 + 29 0.1661620973E+03 -0.1678307793E+04 0.1899967058E+02 + 29 0.1661590221E+03 -0.1678517776E+04 0.1899912001E+02 + 29 0.1661350277E+03 -0.1678710914E+04 0.1899941390E+02 + 29 0.1661534790E+03 -0.1678387863E+04 0.1900040046E+02 + 29 0.1661401081E+03 -0.1678637110E+04 0.1899839382E+02 + 29 0.1661718935E+03 -0.1678580859E+04 0.1900106292E+02 + 29 0.1661821759E+03 -0.1678474881E+04 0.1900139840E+02 + 29 0.1661483420E+03 -0.1678566199E+04 0.1899898218E+02 + 29 0.1661594156E+03 -0.1678175267E+04 0.1900026877E+02 + 29 0.1661373526E+03 -0.1678600737E+04 0.1899925908E+02 + 29 0.1661741184E+03 -0.1678464474E+04 0.1900055241E+02 + 29 0.1661395669E+03 -0.1678514323E+04 0.1899921578E+02 + 29 0.1661590430E+03 -0.1678693093E+04 0.1900119746E+02 + 29 0.1661501755E+03 -0.1678316723E+04 0.1900022807E+02 + 29 0.1661581004E+03 -0.1678424419E+04 0.1899973969E+02 + 29 0.1661655391E+03 -0.1678287809E+04 0.1899903290E+02 + 29 0.1661715591E+03 -0.1678457784E+04 0.1899952194E+02 + 29 0.1661994218E+03 -0.1678497359E+04 0.1900152162E+02 + 29 0.1661653239E+03 -0.1678334434E+04 0.1899974099E+02 + 29 0.1661504929E+03 -0.1678387254E+04 0.1899994982E+02 + 29 0.1661534569E+03 -0.1678626201E+04 0.1900103213E+02 + 29 0.1661742453E+03 -0.1678388329E+04 0.1900019305E+02 + 29 0.1661573181E+03 -0.1678371557E+04 0.1899909060E+02 + 29 0.1661741269E+03 -0.1678379866E+04 0.1900078330E+02 + 29 0.1661616546E+03 -0.1678467770E+04 0.1899978365E+02 + 29 0.1661656365E+03 -0.1678403028E+04 0.1900039835E+02 + 29 0.1661519455E+03 -0.1678584462E+04 0.1900043242E+02 + 29 0.1661494746E+03 -0.1678450577E+04 0.1899917869E+02 + 29 0.1661876446E+03 -0.1678324968E+04 0.1900069622E+02 + 29 0.1661562037E+03 -0.1678343245E+04 0.1899916274E+02 + 29 0.1661675744E+03 -0.1678444652E+04 0.1899928843E+02 + 29 0.1661732611E+03 -0.1678315643E+04 0.1900048818E+02 + 29 0.1661515740E+03 -0.1678322823E+04 0.1899956880E+02 + 29 0.1661305991E+03 -0.1678354175E+04 0.1899842691E+02 + 29 0.1661472886E+03 -0.1678623178E+04 0.1900075356E+02 + 29 0.1661661488E+03 -0.1678408405E+04 0.1900055196E+02 + 29 0.1661738685E+03 -0.1678318517E+04 0.1900049643E+02 + 29 0.1661485184E+03 -0.1678470307E+04 0.1899987155E+02 + 29 0.1661470108E+03 -0.1678691693E+04 0.1900005393E+02 + 29 0.1661396294E+03 -0.1678474879E+04 0.1900013854E+02 + 29 0.1661663844E+03 -0.1678603867E+04 0.1900053414E+02 + 29 0.1661510724E+03 -0.1678328864E+04 0.1899899774E+02 + 29 0.1661641961E+03 -0.1678412285E+04 0.1900077954E+02 + 29 0.1661676278E+03 -0.1678505229E+04 0.1899968450E+02 + 29 0.1661497635E+03 -0.1678509121E+04 0.1899985005E+02 + 29 0.1661712206E+03 -0.1678303397E+04 0.1899968663E+02 + 29 0.1661607314E+03 -0.1678287375E+04 0.1900089538E+02 + 29 0.1661604108E+03 -0.1678500933E+04 0.1899987842E+02 + 29 0.1661357341E+03 -0.1678647186E+04 0.1899911583E+02 + 29 0.1661701646E+03 -0.1678453406E+04 0.1900126428E+02 + 29 0.1661694609E+03 -0.1678360358E+04 0.1899920990E+02 + 29 0.1661533517E+03 -0.1678489475E+04 0.1899973631E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9000000000E+01, Etot,Ep,Ek (eV) = -0.3576797971E+06 -0.3576823421E+06 0.2544967552E+01, SCF = 5 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9000000000E+01 0.27345E+03 0.30000E+03 0.45236E+03 0.10000E+03 0.40712E+04 + TOTAL MOMENTUM + 0.56129E+00 -0.52687E+00 0.23491E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5638853641E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.735357E+03 -0.375690E+00 -0.196316E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.375679E+00 0.735479E+03 -0.228132E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.196329E+00 -0.228119E+00 0.735463E+03 + Pressure Internal(Hartree/bohr^3) + -0.4684883258E-02 0.2393446475E-05 0.1250750072E-05 + 0.2393446475E-05 -0.4685657393E-02 0.1453364244E-05 + 0.1250750072E-05 0.1453364244E-05 -0.4685555221E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998872630361290 0.999386917644390 0.003156238208957 1 1 1 + 29 0.165683371163499 0.169702143312974 0.997076712366664 1 1 1 + 29 0.163708430308300 0.998340692192013 0.250479894603494 1 1 1 + 29 0.002360470970792 0.164544788290514 0.253562487385799 1 1 1 + 29 0.997476671714374 0.000957239421661 0.494763306576866 1 1 1 + 29 0.164632468377609 0.164852981609545 0.498183342441619 1 1 1 + 29 0.169045338501600 0.998663492034678 0.746032373655018 1 1 1 + 29 0.001633113017319 0.167478272740112 0.745772609504798 1 1 1 + 29 0.998859176375497 0.331225442780031 0.000705804212293 1 1 1 + 29 0.163422121131387 0.497148437090952 0.004350910181238 1 1 1 + 29 0.169824788991028 0.333558300517864 0.254572844383526 1 1 1 + 29 0.001660512404733 0.502499796449026 0.251428497956558 1 1 1 + 29 0.000568274275127 0.334030294734780 0.504238892282180 1 1 1 + 29 0.165229817848560 0.498529648689071 0.503144211104435 1 1 1 + 29 0.169585343005843 0.333844472246857 0.747523515601566 1 1 1 + 29 0.997197413219082 0.496758537898062 0.750019117799698 1 1 1 + 29 0.999492021785554 0.669550845494120 0.997633363041909 1 1 1 + 29 0.164892042057070 0.831121846894806 0.998312539071706 1 1 1 + 29 0.167997823940798 0.666193875734600 0.254152377641384 1 1 1 + 29 0.998181458156674 0.832803733175846 0.252382357091831 1 1 1 + 29 0.998664751338707 0.665644890112753 0.502388401988437 1 1 1 + 29 0.169876291025867 0.834012197600687 0.498576045189126 1 1 1 + 29 0.163302472536071 0.665479074995159 0.753576376552284 1 1 1 + 29 0.999141680774328 0.834980466932514 0.746202619490180 1 1 1 + 29 0.334762053977809 0.003178313112374 0.001866177806105 1 1 1 + 29 0.502671724082510 0.164312684874530 0.994767666266563 1 1 1 + 29 0.502445860106230 0.996909303432212 0.246442420858870 1 1 1 + 29 0.330518152414107 0.168199410117388 0.252878469235321 1 1 1 + 29 0.334296604128295 0.999845361395991 0.500597360612915 1 1 1 + 29 0.503164359273767 0.168426025451248 0.497980319842650 1 1 1 + 29 0.502524176263732 0.998154993547648 0.745904933810128 1 1 1 + 29 0.334107745000969 0.163837163538224 0.751739837071342 1 1 1 + 29 0.330860340853120 0.329823323567084 0.004470947336247 1 1 1 + 29 0.500521815035626 0.498628966572656 0.002836225170404 1 1 1 + 29 0.501646937166651 0.332952487755502 0.245392511146092 1 1 1 + 29 0.332820476609761 0.500544255320631 0.252823566661954 1 1 1 + 29 0.334822486400474 0.336104848991721 0.497430132584106 1 1 1 + 29 0.497790818789595 0.496606300828331 0.503771942377306 1 1 1 + 29 0.502025961021997 0.335499630503889 0.750480307099984 1 1 1 + 29 0.335680375956582 0.499195170195707 0.752961017274962 1 1 1 + 29 0.336066739481989 0.668896750914946 0.004350286250709 1 1 1 + 29 0.501498950367154 0.833425679228319 0.004803173862659 1 1 1 + 29 0.497888296225474 0.667423569369801 0.251935458738347 1 1 1 + 29 0.334402760848244 0.834644102655066 0.254740333464714 1 1 1 + 29 0.335425755498644 0.664443807921147 0.502575961856948 1 1 1 + 29 0.498118650397386 0.835546503911199 0.497432695911308 1 1 1 + 29 0.497299945761261 0.664267529289610 0.753743274974611 1 1 1 + 29 0.336065742779094 0.833933554053163 0.750948198780595 1 1 1 + 29 0.664251341076839 0.000631586271085 0.995684917853193 1 1 1 + 29 0.833076137855782 0.165960931425692 0.003137585745835 1 1 1 + 29 0.832185378851430 0.001561986947793 0.245701287963140 1 1 1 + 29 0.663629430686070 0.166871321881181 0.248535940324087 1 1 1 + 29 0.668151519710325 0.001584916440232 0.498256373897279 1 1 1 + 29 0.832790695392894 0.166534737970285 0.500327029616354 1 1 1 + 29 0.829964991437868 0.997110648307838 0.748143863654472 1 1 1 + 29 0.666884508014908 0.169344336327106 0.753784877557501 1 1 1 + 29 0.668922453719230 0.330991550411213 0.001170464750070 1 1 1 + 29 0.836358528345817 0.499192199279656 0.002287680339604 1 1 1 + 29 0.829948927231204 0.331189633080146 0.247040444345362 1 1 1 + 29 0.664614915671625 0.501493616209313 0.246817356695416 1 1 1 + 29 0.663838007321589 0.335416481618715 0.504746707382157 1 1 1 + 29 0.834814653775483 0.499699781324438 0.498207224710926 1 1 1 + 29 0.835458548130600 0.335983180912290 0.751192395767275 1 1 1 + 29 0.665483545010855 0.502010836992627 0.745464182447315 1 1 1 + 29 0.669238533320860 0.666326713267001 0.996389435077111 1 1 1 + 29 0.833988021317730 0.833901292850169 0.003559949469605 1 1 1 + 29 0.832662526740271 0.669245758092965 0.249225647565983 1 1 1 + 29 0.664169779993578 0.835745854612415 0.252620400452906 1 1 1 + 29 0.669716416122194 0.664568421965324 0.498683735415801 1 1 1 + 29 0.835946407799003 0.830194752071743 0.499640378046231 1 1 1 + 29 0.832473462085632 0.668331893999409 0.752832764348858 1 1 1 + 29 0.667218360703550 0.835737423838872 0.753833120691733 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001127369638710 -0.000613082355610 0.003156238208957 1 1 1 + 29 0.165683371163499 0.169702143312975 -0.002923287633336 1 1 1 + 29 0.163708430308300 -0.001659307807987 0.250479894603494 1 1 1 + 29 0.002360470970792 0.164544788290514 0.253562487385799 1 1 1 + 29 -0.002523328285626 0.000957239421661 0.494763306576866 1 1 1 + 29 0.164632468377609 0.164852981609546 0.498183342441619 1 1 1 + 29 0.169045338501600 -0.001336507965322 0.746032373655018 1 1 1 + 29 0.001633113017319 0.167478272740112 0.745772609504798 1 1 1 + 29 -0.001140823624503 0.331225442780031 0.000705804212293 1 1 1 + 29 0.163422121131387 0.497148437090952 0.004350910181238 1 1 1 + 29 0.169824788991028 0.333558300517864 0.254572844383526 1 1 1 + 29 0.001660512404733 0.502499796449026 0.251428497956558 1 1 1 + 29 0.000568274275127 0.334030294734781 0.504238892282180 1 1 1 + 29 0.165229817848560 0.498529648689072 0.503144211104435 1 1 1 + 29 0.169585343005843 0.333844472246857 0.747523515601567 1 1 1 + 29 -0.002802586780918 0.496758537898062 0.750019117799698 1 1 1 + 29 -0.000507978214446 0.669550845494120 -0.002366636958091 1 1 1 + 29 0.164892042057070 0.831121846894806 -0.001687460928294 1 1 1 + 29 0.167997823940798 0.666193875734600 0.254152377641384 1 1 1 + 29 -0.001818541843327 0.832803733175846 0.252382357091831 1 1 1 + 29 -0.001335248661293 0.665644890112753 0.502388401988437 1 1 1 + 29 0.169876291025867 0.834012197600687 0.498576045189126 1 1 1 + 29 0.163302472536071 0.665479074995159 0.753576376552284 1 1 1 + 29 -0.000858319225672 0.834980466932514 0.746202619490181 1 1 1 + 29 0.334762053977809 0.003178313112374 0.001866177806105 1 1 1 + 29 0.502671724082510 0.164312684874530 -0.005232333733437 1 1 1 + 29 0.502445860106230 -0.003090696567788 0.246442420858870 1 1 1 + 29 0.330518152414107 0.168199410117388 0.252878469235321 1 1 1 + 29 0.334296604128295 -0.000154638604009 0.500597360612915 1 1 1 + 29 0.503164359273767 0.168426025451248 0.497980319842651 1 1 1 + 29 0.502524176263732 -0.001845006452352 0.745904933810128 1 1 1 + 29 0.334107745000969 0.163837163538224 0.751739837071342 1 1 1 + 29 0.330860340853120 0.329823323567084 0.004470947336247 1 1 1 + 29 0.500521815035626 0.498628966572655 0.002836225170403 1 1 1 + 29 0.501646937166651 0.332952487755502 0.245392511146092 1 1 1 + 29 0.332820476609761 0.500544255320631 0.252823566661954 1 1 1 + 29 0.334822486400474 0.336104848991720 0.497430132584106 1 1 1 + 29 0.497790818789595 0.496606300828331 0.503771942377306 1 1 1 + 29 0.502025961021997 0.335499630503889 0.750480307099984 1 1 1 + 29 0.335680375956582 0.499195170195707 0.752961017274962 1 1 1 + 29 0.336066739481988 0.668896750914946 0.004350286250709 1 1 1 + 29 0.501498950367154 0.833425679228318 0.004803173862659 1 1 1 + 29 0.497888296225475 0.667423569369801 0.251935458738347 1 1 1 + 29 0.334402760848244 0.834644102655066 0.254740333464714 1 1 1 + 29 0.335425755498644 0.664443807921146 0.502575961856949 1 1 1 + 29 0.498118650397386 0.835546503911200 0.497432695911307 1 1 1 + 29 0.497299945761262 0.664267529289610 0.753743274974611 1 1 1 + 29 0.336065742779094 0.833933554053164 0.750948198780595 1 1 1 + 29 0.664251341076839 0.000631586271085 -0.004315082146807 1 1 1 + 29 0.833076137855782 0.165960931425691 0.003137585745835 1 1 1 + 29 0.832185378851431 0.001561986947793 0.245701287963140 1 1 1 + 29 0.663629430686070 0.166871321881181 0.248535940324087 1 1 1 + 29 0.668151519710325 0.001584916440232 0.498256373897279 1 1 1 + 29 0.832790695392894 0.166534737970285 0.500327029616355 1 1 1 + 29 0.829964991437868 -0.002889351692162 0.748143863654472 1 1 1 + 29 0.666884508014908 0.169344336327106 0.753784877557501 1 1 1 + 29 0.668922453719230 0.330991550411213 0.001170464750070 1 1 1 + 29 0.836358528345816 0.499192199279656 0.002287680339604 1 1 1 + 29 0.829948927231204 0.331189633080146 0.247040444345363 1 1 1 + 29 0.664614915671625 0.501493616209312 0.246817356695416 1 1 1 + 29 0.663838007321589 0.335416481618715 0.504746707382157 1 1 1 + 29 0.834814653775482 0.499699781324438 0.498207224710926 1 1 1 + 29 0.835458548130600 0.335983180912291 0.751192395767275 1 1 1 + 29 0.665483545010855 0.502010836992627 0.745464182447315 1 1 1 + 29 0.669238533320860 0.666326713267002 -0.003610564922889 1 1 1 + 29 0.833988021317730 0.833901292850169 0.003559949469605 1 1 1 + 29 0.832662526740271 0.669245758092966 0.249225647565983 1 1 1 + 29 0.664169779993578 0.835745854612415 0.252620400452906 1 1 1 + 29 0.669716416122194 0.664568421965324 0.498683735415801 1 1 1 + 29 0.835946407799003 0.830194752071743 0.499640378046231 1 1 1 + 29 0.832473462085631 0.668331893999409 0.752832764348858 1 1 1 + 29 0.667218360703550 0.835737423838873 0.753833120691733 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.155696535131668 -0.090559941299228 0.379299754584618 + 29 0.057041051356426 0.361908451265548 -0.147869380256505 + 29 -0.336493176521306 -0.042013492569085 0.161759779390749 + 29 0.221014365947899 -0.375012513331672 0.228001112141288 + 29 -0.063009536137824 0.193307693494194 -0.356953508402043 + 29 -0.295588338063793 -0.121374135744305 -0.199493708249244 + 29 0.263966679737150 -0.066783521391838 -0.267402518130369 + 29 0.211125689021734 0.243146835039500 -0.254849225256406 + 29 -0.148635201246499 -0.023079482210234 -0.133581549470339 + 29 -0.253479675210359 -0.218670595057783 0.225753441344323 + 29 0.466093039338263 0.006167512785235 0.089168556371488 + 29 0.181901271405889 0.244050972009882 0.011911613994926 + 29 0.094186145973471 0.107207310672511 0.435631910124653 + 29 -0.141164471721034 -0.228632432972064 -0.008229024393702 + 29 0.085642910565248 0.069161298863438 -0.119284407018840 + 29 -0.266303909755285 -0.326100300607885 -0.143630124798555 + 29 0.003482579030196 0.243039540675875 -0.185876636802054 + 29 -0.229061686702447 -0.258611949121497 -0.138808744478472 + 29 0.073045312231434 -0.102783117331439 0.144218233652451 + 29 -0.231918311522256 0.066365623530655 0.058358725780499 + 29 -0.188357311500295 -0.043485411480544 0.022282155885704 + 29 0.267424261705511 0.176625601855239 -0.183785286793178 + 29 -0.343233918192777 0.032303128655147 0.158096784782597 + 29 -0.112364400069545 -0.050442117851465 -0.110426082506255 + 29 0.182735928676453 0.307189236697724 -0.001919441692619 + 29 0.326566383610648 -0.235104359604268 -0.248363348757476 + 29 0.288931846057438 -0.504921098595138 -0.234306211224002 + 29 -0.336905406908590 0.302327318256942 0.055828861422219 + 29 -0.046446870358637 -0.218138523236493 0.142655203830137 + 29 0.320083820767933 0.131882485803951 -0.117246184282887 + 29 0.161201243832788 -0.172822701288608 -0.091180932591637 + 29 -0.067789807622115 -0.297216478486105 0.272114048085687 + 29 -0.311717983887218 -0.265739832099384 0.273057505673107 + 29 0.051557782591122 -0.068917938580364 0.102611090662226 + 29 0.161520704419643 0.019262817172473 -0.153875975512398 + 29 -0.058982285057207 0.026436626842950 0.196299213449815 + 29 0.015301543410344 0.381577089922233 -0.260677832086290 + 29 -0.239093860133903 -0.377382143097210 0.343658716675462 + 29 0.293524974820946 0.276164607662732 -0.242953469758286 + 29 0.360120423552704 -0.029697389790554 -0.188384259862085 + 29 0.355594339463797 0.195173445623686 0.140370034908408 + 29 0.120578593278042 0.070786830533303 0.318323485086570 + 29 -0.305566262577282 0.120137246316791 -0.046151070242379 + 29 0.196220221548989 0.032252625206617 0.332321827065564 + 29 0.234139484014385 -0.120522300078576 -0.081847648914060 + 29 -0.327760959449192 0.313719136053255 -0.300412213667463 + 29 -0.363039788581446 -0.304554964233220 0.163870446945683 + 29 0.166267877898713 0.107600235334755 -0.099002761435070 + 29 -0.284605252966204 0.051247431344291 -0.229287693758158 + 29 -0.129399285136617 0.068670346516226 0.309177085694640 + 29 0.096847394813433 0.114758048537677 -0.240866080157093 + 29 -0.208459810314857 0.068688582141823 -0.075287843169809 + 29 0.030031570057853 0.112187017321852 -0.062711180269464 + 29 0.089276125163899 -0.178994936442894 -0.002427422114296 + 29 -0.348377355788048 -0.332003824493813 -0.098886259823995 + 29 -0.164987301481379 0.156590895700138 0.312159641967184 + 29 0.121007133685052 -0.352570827612571 0.195364146644524 + 29 0.233893520014613 -0.130302210346686 0.029709561478264 + 29 -0.300893304232053 -0.163659718117365 -0.378465333154316 + 29 -0.181569695279361 0.097021894829892 -0.187145525563533 + 29 -0.382284715531652 0.102227596264634 0.341809759142277 + 29 0.169430446179301 0.033350240646850 0.083879412310021 + 29 0.314005100400062 0.283738007877726 0.038359451437064 + 29 -0.227582584225303 0.121649750023505 -0.373362835677206 + 29 0.254065874459281 -0.033503106611748 -0.257533533415947 + 29 0.138809163966444 -0.073922685519170 0.155045073236135 + 29 -0.011356574107020 0.260874966722209 0.040122111356623 + 29 -0.350030893574132 0.278605241549177 0.081004551405127 + 29 0.406007230816945 -0.243457290145113 -0.094435394414344 + 29 0.372310124626980 -0.305518476934751 0.018275412373323 + 29 -0.110499925311596 0.155216570053002 0.107806746888336 + 29 0.146271157052688 0.397592915975396 0.351537861394057 + Velocity (bohr/fs) + 29 -0.001932658089448 -0.001045668495671 0.003530096969606 + 29 -0.001851680221902 0.005254003117736 -0.003446189498031 + 29 -0.005134773004539 -0.003003347774450 0.000447783965802 + 29 0.004137736079136 -0.003569833378228 0.004162428346581 + 29 -0.004564350804430 0.001591109801063 -0.006092872400715 + 29 -0.003472133402626 -0.003216576497311 -0.002049337228734 + 29 0.004135265170006 -0.002391788450337 -0.004619901470823 + 29 0.002808593384237 0.001280507898887 -0.004947870379188 + 29 -0.001964202578605 -0.003848084173551 0.000975027334212 + 29 -0.005723642477878 -0.005030932173632 0.005122206875507 + 29 0.005391616942209 0.000405263980303 0.005514069438636 + 29 0.002883028087745 0.004369978677852 0.001737752960134 + 29 0.000956691340953 0.001185288151215 0.004805787778784 + 29 -0.002512336753034 -0.002501313389205 0.003846313930054 + 29 0.005275266816799 0.000877021382171 -0.002928270190753 + 29 -0.004915252719459 -0.005664588608805 0.000142129852220 + 29 -0.000934619629488 0.005085920212941 -0.002731221647456 + 29 -0.003054253306972 -0.003831740495290 -0.001941281625966 + 29 0.002374694237125 -0.000777126867470 0.004951850987658 + 29 -0.003137020989577 -0.001030301668884 0.002860167270960 + 29 -0.002287718512135 -0.001832270850687 0.002895143225409 + 29 0.005656195644020 0.001092505594964 -0.001586186823785 + 29 -0.005868190098588 -0.002195208013898 0.004231818066694 + 29 -0.001479752811815 0.003057868395411 -0.004545310444238 + 29 0.002456522104277 0.005555558835019 0.002279144094597 + 29 0.004617305925298 -0.004113065699577 -0.006174247274216 + 29 0.004232160239116 -0.005233407443970 -0.004145768525361 + 29 -0.004868531091844 0.002549147411199 0.003468570498852 + 29 0.001801433053925 -0.000099477067261 0.000608687388998 + 29 0.005523632903973 0.003112190574860 -0.002368891663434 + 29 0.004485830872628 -0.003238885681900 -0.004929461759169 + 29 0.001475496583221 -0.004929785227538 0.001886073805892 + 29 -0.004266228043990 -0.006207622555671 0.005225822078375 + 29 0.000915688877456 -0.002456436099628 0.003381752153747 + 29 0.002882219038287 -0.000711906644420 -0.005501737029871 + 29 -0.000888590348939 0.000976440874604 0.003286584351740 + 29 0.002711554493686 0.004750392949563 -0.002915698864306 + 29 -0.003845265713347 -0.005895945890018 0.004311947032176 + 29 0.003459262808528 0.003735183741820 0.000791487880576 + 29 0.003994597020954 -0.001449098346226 0.003774369006545 + 29 0.004702125847211 0.003917467062928 0.005194929857675 + 29 0.002645326176548 0.000109736938801 0.005598191335463 + 29 -0.003608761504746 0.001284732837498 0.002400573433238 + 29 0.001788716995454 0.002375514598541 0.005513140135175 + 29 0.003632383762343 -0.003970784128328 0.003214509661574 + 29 -0.003167240538013 0.003783043438107 -0.002878106299120 + 29 -0.004633355563107 -0.004129797159936 0.004427136964639 + 29 0.004861747914887 0.001007614639983 0.001239751797978 + 29 -0.004181571597762 0.001113048820955 -0.005076132762290 + 29 -0.000360084910515 -0.001350296146722 0.003568803733468 + 29 -0.002187040697168 0.002764507469177 -0.005050194278344 + 29 -0.005386326348170 0.000318135950591 -0.001720603012897 + 29 0.002700905874601 0.002810385643885 -0.002076691189700 + 29 -0.001072761021284 -0.000088880018204 0.000401657978083 + 29 -0.005876190296586 -0.005006613956746 -0.002179811454838 + 29 0.000541216433255 0.004776572693455 0.004361985125349 + 29 0.004035915455142 -0.003993452631776 0.001262676246193 + 29 0.005340228319721 -0.001368593449415 0.002764615661533 + 29 -0.005941551346049 -0.003789773116667 -0.003293754006517 + 29 -0.003605723044707 0.002656440165622 -0.003731235345886 + 29 -0.004856164183597 0.003726647675701 0.005507919499136 + 29 0.002571923992381 -0.000574240750400 -0.002261304400081 + 29 0.003632753043712 0.004614325694147 0.001423948562099 + 29 -0.001970029665094 0.003577610104611 -0.005219164858638 + 29 0.004499939663856 -0.000590752369719 -0.004186949411084 + 29 0.001084623115160 0.001100248179821 0.004220607340560 + 29 -0.001217793639472 0.004507713239197 -0.000979704511396 + 29 -0.004280755422716 0.004183689005603 0.003130299091394 + 29 0.005240982644553 -0.003632325284315 -0.001523159374221 + 29 0.004472063266300 -0.005495980531832 -0.000459202039031 + 29 -0.001482959883025 0.002920205785062 0.003370579671234 + 29 0.000885298173648 0.004066191342015 0.004382192280230 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459032E+06 + 29 0.1661446373E+03 -0.1678771386E+04 0.1900048948E+02 + 29 0.1661615768E+03 -0.1678406152E+04 0.1899998705E+02 + 29 0.1661629658E+03 -0.1678469025E+04 0.1900015573E+02 + 29 0.1661644932E+03 -0.1678243377E+04 0.1899971795E+02 + 29 0.1661733491E+03 -0.1678095127E+04 0.1899882258E+02 + 29 0.1661783542E+03 -0.1678491928E+04 0.1900123344E+02 + 29 0.1661433220E+03 -0.1678436709E+04 0.1899947808E+02 + 29 0.1661450493E+03 -0.1678605784E+04 0.1899889891E+02 + 29 0.1661669919E+03 -0.1678738233E+04 0.1900131528E+02 + 29 0.1661296138E+03 -0.1678037081E+04 0.1899569183E+02 + 29 0.1661767446E+03 -0.1678067173E+04 0.1899988180E+02 + 29 0.1661523989E+03 -0.1678609746E+04 0.1900026427E+02 + 29 0.1661673618E+03 -0.1678509794E+04 0.1900093736E+02 + 29 0.1661676332E+03 -0.1678518245E+04 0.1900113326E+02 + 29 0.1661652735E+03 -0.1678509294E+04 0.1900027630E+02 + 29 0.1661800439E+03 -0.1678108095E+04 0.1899964997E+02 + 29 0.1661698200E+03 -0.1678465906E+04 0.1900043091E+02 + 29 0.1661360319E+03 -0.1678645155E+04 0.1900064767E+02 + 29 0.1661495593E+03 -0.1678658353E+04 0.1899953951E+02 + 29 0.1661803319E+03 -0.1678603891E+04 0.1900085333E+02 + 29 0.1661692855E+03 -0.1678657718E+04 0.1900099839E+02 + 29 0.1661588434E+03 -0.1678543053E+04 0.1899884658E+02 + 29 0.1661274778E+03 -0.1678393936E+04 0.1899796113E+02 + 29 0.1661564142E+03 -0.1678525878E+04 0.1900107989E+02 + 29 0.1661401755E+03 -0.1678590015E+04 0.1899830631E+02 + 29 0.1661616126E+03 -0.1677888719E+04 0.1899834910E+02 + 29 0.1661758447E+03 -0.1677964308E+04 0.1899929030E+02 + 29 0.1661500068E+03 -0.1678508986E+04 0.1899923496E+02 + 29 0.1661738786E+03 -0.1678761021E+04 0.1900328081E+02 + 29 0.1661339066E+03 -0.1678470540E+04 0.1899855609E+02 + 29 0.1661711662E+03 -0.1678216695E+04 0.1899956273E+02 + 29 0.1661438135E+03 -0.1678666080E+04 0.1900015722E+02 + 29 0.1661442396E+03 -0.1677864467E+04 0.1899755507E+02 + 29 0.1661594714E+03 -0.1678686456E+04 0.1900231847E+02 + 29 0.1661624198E+03 -0.1678462496E+04 0.1900038005E+02 + 29 0.1661795576E+03 -0.1678730019E+04 0.1900149191E+02 + 29 0.1661740400E+03 -0.1678431633E+04 0.1899957201E+02 + 29 0.1661919048E+03 -0.1677886950E+04 0.1899888771E+02 + 29 0.1661756151E+03 -0.1678541551E+04 0.1900145265E+02 + 29 0.1661576834E+03 -0.1678554551E+04 0.1900162881E+02 + 29 0.1661434923E+03 -0.1678147111E+04 0.1899885284E+02 + 29 0.1661789630E+03 -0.1678378499E+04 0.1900061747E+02 + 29 0.1661658139E+03 -0.1678686509E+04 0.1900066388E+02 + 29 0.1661751773E+03 -0.1678333068E+04 0.1900064058E+02 + 29 0.1661623176E+03 -0.1678478711E+04 0.1899979475E+02 + 29 0.1661685271E+03 -0.1678432372E+04 0.1900075321E+02 + 29 0.1661456251E+03 -0.1678205437E+04 0.1899887544E+02 + 29 0.1661553918E+03 -0.1678692944E+04 0.1900042226E+02 + 29 0.1661914030E+03 -0.1678195681E+04 0.1900063533E+02 + 29 0.1661656806E+03 -0.1678729898E+04 0.1900107693E+02 + 29 0.1661675476E+03 -0.1678459694E+04 0.1899904389E+02 + 29 0.1661797524E+03 -0.1678433167E+04 0.1900149967E+02 + 29 0.1661610656E+03 -0.1678662742E+04 0.1900147353E+02 + 29 0.1661441748E+03 -0.1678996047E+04 0.1900147190E+02 + 29 0.1661347682E+03 -0.1678112021E+04 0.1899801682E+02 + 29 0.1661674818E+03 -0.1678336924E+04 0.1900050359E+02 + 29 0.1661785126E+03 -0.1678371383E+04 0.1900101829E+02 + 29 0.1661476479E+03 -0.1678473231E+04 0.1899971041E+02 + 29 0.1661356127E+03 -0.1678263767E+04 0.1899763338E+02 + 29 0.1661403800E+03 -0.1678559190E+04 0.1900050118E+02 + 29 0.1661561995E+03 -0.1678032134E+04 0.1899778985E+02 + 29 0.1661610873E+03 -0.1678788739E+04 0.1900109715E+02 + 29 0.1661644984E+03 -0.1678403810E+04 0.1900058826E+02 + 29 0.1661676786E+03 -0.1678377792E+04 0.1899918707E+02 + 29 0.1661481465E+03 -0.1678487204E+04 0.1899945170E+02 + 29 0.1661784458E+03 -0.1678596460E+04 0.1900086458E+02 + 29 0.1661651464E+03 -0.1678525940E+04 0.1900176881E+02 + 29 0.1661578897E+03 -0.1678338226E+04 0.1899907822E+02 + 29 0.1661323345E+03 -0.1678534530E+04 0.1899851273E+02 + 29 0.1661654432E+03 -0.1678170319E+04 0.1899986385E+02 + 29 0.1661767073E+03 -0.1678632994E+04 0.1900029207E+02 + 29 0.1661552867E+03 -0.1678470240E+04 0.1899995368E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1000000000E+02, Etot,Ep,Ek (eV) = -0.3576800707E+06 -0.3576822701E+06 0.2199393076E+01, SCF = 3 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1000000000E+02 0.23632E+03 0.30000E+03 0.43075E+03 0.10000E+03 0.43075E+04 + TOTAL MOMENTUM + 0.53029E+00 -0.49754E+00 0.22203E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5376993305E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734979E+03 -0.385142E+00 -0.199287E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.385115E+00 0.735085E+03 -0.231737E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.199277E+00 -0.231730E+00 0.735092E+03 + Pressure Internal(Hartree/bohr^3) + -0.4682476556E-02 0.2453613447E-05 0.1269603327E-05 + 0.2453613447E-05 -0.4683148852E-02 0.1476350616E-05 + 0.1269603327E-05 0.1476350616E-05 -0.4683192756E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998782232438300 0.999338051833940 0.003402917831442 1 1 1 + 29 0.165595319836978 0.169948322220373 0.996833564714385 1 1 1 + 29 0.163467717773693 0.998198816754724 0.250509994028427 1 1 1 + 29 0.002554793897125 0.164378424252442 0.253855651820081 1 1 1 + 29 0.997261050028710 0.001031206691149 0.494334422128438 1 1 1 + 29 0.164470174121361 0.164701567179076 0.498039919813605 1 1 1 + 29 0.169239244305896 0.998550738988068 0.745707139227409 1 1 1 + 29 0.001764587614110 0.167537188809736 0.745423955966596 1 1 1 + 29 0.998767235890023 0.331043447865963 0.000776436532173 1 1 1 + 29 0.163152953258445 0.496911816693328 0.004712247519534 1 1 1 + 29 0.170076754046926 0.333577441340063 0.254963437745301 1 1 1 + 29 0.001795714730632 0.502704952026102 0.251551762732409 1 1 1 + 29 0.000612902846596 0.334085653366190 0.504575562202245 1 1 1 + 29 0.165111878209429 0.498412842100048 0.503417405961452 1 1 1 + 29 0.169834459053354 0.333885504370404 0.747316843320974 1 1 1 + 29 0.996966601591317 0.496492672932890 0.750030715331779 1 1 1 + 29 0.999447755496298 0.669789898558794 0.997441380282541 1 1 1 + 29 0.164749064031846 0.830942271573943 0.998176152849113 1 1 1 + 29 0.168109724042843 0.666157807257185 0.254502473481831 1 1 1 + 29 0.998034582132289 0.832754498164110 0.252584832341709 1 1 1 + 29 0.998557774210723 0.665558460058238 0.502593738878186 1 1 1 + 29 0.170142168731130 0.834062679092777 0.498465344026345 1 1 1 + 29 0.163027089449197 0.665374935016048 0.753875200775397 1 1 1 + 29 0.999072419150901 0.835125569297612 0.745881035958308 1 1 1 + 29 0.334877061019741 0.003439149104363 0.002028029191316 1 1 1 + 29 0.502888010723652 0.164119628229251 0.994331865506853 1 1 1 + 29 0.502644178158030 0.996665098852243 0.246150505451278 1 1 1 + 29 0.330290045814645 0.168317966028000 0.253124170845497 1 1 1 + 29 0.334382202878319 0.999842176848141 0.500639085288809 1 1 1 + 29 0.503423593883418 0.168572425146730 0.497813345026073 1 1 1 + 29 0.502735394885050 0.998002882600584 0.745555871774642 1 1 1 + 29 0.334178064091554 0.163605880008749 0.751870905912121 1 1 1 + 29 0.330660569371454 0.329531331275844 0.004839146049610 1 1 1 + 29 0.500564800572648 0.498513168225357 0.003075271838190 1 1 1 + 29 0.501782243617040 0.332918653723612 0.245003471727644 1 1 1 + 29 0.332778825715310 0.500590292216307 0.253054873854083 1 1 1 + 29 0.334950735928935 0.336327051131073 0.497225835050589 1 1 1 + 29 0.497610466832241 0.496329842502351 0.504074511079693 1 1 1 + 29 0.502187660443899 0.335674512471344 0.750539053609685 1 1 1 + 29 0.335866951037062 0.499126781969218 0.753230992088735 1 1 1 + 29 0.336286838379801 0.669080827579210 0.004717682312102 1 1 1 + 29 0.501623329164236 0.833430379161118 0.005197338271680 1 1 1 + 29 0.497719604151948 0.667483545043499 0.252106395893295 1 1 1 + 29 0.334486061867379 0.834756326655628 0.255128312055768 1 1 1 + 29 0.335596064916164 0.664256685721780 0.502805066961181 1 1 1 + 29 0.497971013636932 0.835723388969617 0.497231484152815 1 1 1 + 29 0.497083154262187 0.664074165960500 0.754055907350036 1 1 1 + 29 0.336294720724003 0.833980499433785 0.751037265472870 1 1 1 + 29 0.664055387497287 0.000683916375621 0.995326889067019 1 1 1 + 29 0.833059996830018 0.165896532776496 0.003387748793946 1 1 1 + 29 0.832081174442740 0.001692048087073 0.245345222313443 1 1 1 + 29 0.663375915692028 0.166885901430336 0.248414557608413 1 1 1 + 29 0.668279162231110 0.001717167274685 0.498109575209505 1 1 1 + 29 0.832739290387118 0.166531781512355 0.500355574898424 1 1 1 + 29 0.829689265589878 0.996875971047062 0.747990122078393 1 1 1 + 29 0.666911280453022 0.169569349969185 0.754091329408844 1 1 1 + 29 0.669112655642586 0.330804976744850 0.001258073581502 1 1 1 + 29 0.836609683469802 0.499128324942693 0.002483671227422 1 1 1 + 29 0.829669775571378 0.331011380823031 0.246810537574625 1 1 1 + 29 0.664445500923313 0.501618685725279 0.246554380983887 1 1 1 + 29 0.663610803249815 0.335592175012619 0.505134215825926 1 1 1 + 29 0.834935216560321 0.499672365517857 0.498045780916053 1 1 1 + 29 0.835628316916274 0.336199625769544 0.751293101541932 1 1 1 + 29 0.665391880385158 0.502179339692045 0.745097507853908 1 1 1 + 29 0.669449770856509 0.666298983033163 0.996094839083010 1 1 1 + 29 0.834038393944759 0.833953891719489 0.003858009660668 1 1 1 + 29 0.832604959582532 0.669457316022291 0.249155662803907 1 1 1 + 29 0.663969588567660 0.835941950352339 0.252841819109952 1 1 1 + 29 0.669961670512719 0.664398180430145 0.498576572949809 1 1 1 + 29 0.836155499445803 0.829936724653654 0.499607580709918 1 1 1 + 29 0.832404035620325 0.668469042677067 0.753070963249398 1 1 1 + 29 0.667259245769536 0.835927126106050 0.754140594586743 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001217767561700 -0.000661948166060 0.003402917831442 1 1 1 + 29 0.165595319836978 0.169948322220373 -0.003166435285615 1 1 1 + 29 0.163467717773693 -0.001801183245276 0.250509994028428 1 1 1 + 29 0.002554793897125 0.164378424252442 0.253855651820081 1 1 1 + 29 -0.002738949971291 0.001031206691149 0.494334422128438 1 1 1 + 29 0.164470174121360 0.164701567179077 0.498039919813605 1 1 1 + 29 0.169239244305896 -0.001449261011932 0.745707139227409 1 1 1 + 29 0.001764587614110 0.167537188809736 0.745423955966596 1 1 1 + 29 -0.001232764109977 0.331043447865963 0.000776436532173 1 1 1 + 29 0.163152953258445 0.496911816693328 0.004712247519533 1 1 1 + 29 0.170076754046925 0.333577441340063 0.254963437745302 1 1 1 + 29 0.001795714730632 0.502704952026102 0.251551762732409 1 1 1 + 29 0.000612902846596 0.334085653366190 0.504575562202245 1 1 1 + 29 0.165111878209429 0.498412842100048 0.503417405961452 1 1 1 + 29 0.169834459053354 0.333885504370405 0.747316843320974 1 1 1 + 29 -0.003033398408683 0.496492672932890 0.750030715331779 1 1 1 + 29 -0.000552244503701 0.669789898558794 -0.002558619717459 1 1 1 + 29 0.164749064031846 0.830942271573943 -0.001823847150887 1 1 1 + 29 0.168109724042842 0.666157807257185 0.254502473481832 1 1 1 + 29 -0.001965417867711 0.832754498164109 0.252584832341709 1 1 1 + 29 -0.001442225789276 0.665558460058238 0.502593738878186 1 1 1 + 29 0.170142168731130 0.834062679092777 0.498465344026345 1 1 1 + 29 0.163027089449196 0.665374935016048 0.753875200775397 1 1 1 + 29 -0.000927580849099 0.835125569297612 0.745881035958308 1 1 1 + 29 0.334877061019741 0.003439149104363 0.002028029191316 1 1 1 + 29 0.502888010723653 0.164119628229251 -0.005668134493147 1 1 1 + 29 0.502644178158030 -0.003334901147757 0.246150505451278 1 1 1 + 29 0.330290045814645 0.168317966028000 0.253124170845497 1 1 1 + 29 0.334382202878319 -0.000157823151859 0.500639085288809 1 1 1 + 29 0.503423593883418 0.168572425146729 0.497813345026073 1 1 1 + 29 0.502735394885050 -0.001997117399416 0.745555871774643 1 1 1 + 29 0.334178064091554 0.163605880008749 0.751870905912121 1 1 1 + 29 0.330660569371454 0.329531331275844 0.004839146049610 1 1 1 + 29 0.500564800572648 0.498513168225357 0.003075271838190 1 1 1 + 29 0.501782243617041 0.332918653723612 0.245003471727645 1 1 1 + 29 0.332778825715310 0.500590292216308 0.253054873854083 1 1 1 + 29 0.334950735928935 0.336327051131073 0.497225835050589 1 1 1 + 29 0.497610466832241 0.496329842502352 0.504074511079693 1 1 1 + 29 0.502187660443899 0.335674512471344 0.750539053609685 1 1 1 + 29 0.335866951037061 0.499126781969218 0.753230992088735 1 1 1 + 29 0.336286838379801 0.669080827579210 0.004717682312102 1 1 1 + 29 0.501623329164236 0.833430379161118 0.005197338271680 1 1 1 + 29 0.497719604151948 0.667483545043500 0.252106395893295 1 1 1 + 29 0.334486061867379 0.834756326655628 0.255128312055768 1 1 1 + 29 0.335596064916164 0.664256685721780 0.502805066961182 1 1 1 + 29 0.497971013636932 0.835723388969618 0.497231484152815 1 1 1 + 29 0.497083154262188 0.664074165960501 0.754055907350036 1 1 1 + 29 0.336294720724003 0.833980499433785 0.751037265472870 1 1 1 + 29 0.664055387497287 0.000683916375621 -0.004673110932981 1 1 1 + 29 0.833059996830018 0.165896532776495 0.003387748793945 1 1 1 + 29 0.832081174442740 0.001692048087073 0.245345222313443 1 1 1 + 29 0.663375915692028 0.166885901430337 0.248414557608413 1 1 1 + 29 0.668279162231110 0.001717167274685 0.498109575209505 1 1 1 + 29 0.832739290387118 0.166531781512355 0.500355574898425 1 1 1 + 29 0.829689265589878 -0.003124028952938 0.747990122078393 1 1 1 + 29 0.666911280453023 0.169569349969185 0.754091329408844 1 1 1 + 29 0.669112655642586 0.330804976744849 0.001258073581502 1 1 1 + 29 0.836609683469802 0.499128324942693 0.002483671227422 1 1 1 + 29 0.829669775571378 0.331011380823031 0.246810537574625 1 1 1 + 29 0.664445500923313 0.501618685725279 0.246554380983887 1 1 1 + 29 0.663610803249815 0.335592175012619 0.505134215825926 1 1 1 + 29 0.834935216560321 0.499672365517856 0.498045780916054 1 1 1 + 29 0.835628316916274 0.336199625769544 0.751293101541931 1 1 1 + 29 0.665391880385158 0.502179339692045 0.745097507853908 1 1 1 + 29 0.669449770856509 0.666298983033163 -0.003905160916990 1 1 1 + 29 0.834038393944759 0.833953891719489 0.003858009660668 1 1 1 + 29 0.832604959582532 0.669457316022291 0.249155662803907 1 1 1 + 29 0.663969588567660 0.835941950352339 0.252841819109952 1 1 1 + 29 0.669961670512719 0.664398180430145 0.498576572949809 1 1 1 + 29 0.836155499445803 0.829936724653654 0.499607580709918 1 1 1 + 29 0.832404035620325 0.668469042677067 0.753070963249398 1 1 1 + 29 0.667259245769536 0.835927126106050 0.754140594586744 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.167195388339375 -0.096407781256449 0.406433258132274 + 29 0.061364827850473 0.391444323268996 -0.159523924234732 + 29 -0.364382900398412 -0.044528987761900 0.173010661153184 + 29 0.239972596210928 -0.404337621807326 0.248864033121017 + 29 -0.066417104325663 0.208383287071540 -0.384831173833207 + 29 -0.317696450292099 -0.129323209160052 -0.215986034498004 + 29 0.284479089326808 -0.072257527031801 -0.289332679961642 + 29 0.226305124118138 0.260169034777967 -0.275638516563360 + 29 -0.158481216494458 -0.026752388453811 -0.142679977075925 + 29 -0.271445385596825 -0.232522503364305 0.242942483384740 + 29 0.503657342383039 0.005910237757722 0.096950560963632 + 29 0.194975970972723 0.260438284911016 0.012295118318594 + 29 0.099945099480817 0.116262279180596 0.468073554119781 + 29 -0.152709312308730 -0.247530429066764 -0.007532776347309 + 29 0.094124204431302 0.075507973324234 -0.129784960704519 + 29 -0.289524837723530 -0.353391503202610 -0.154522748482261 + 29 0.005623984803923 0.264342463330790 -0.201472649391230 + 29 -0.245222135737968 -0.279628515479427 -0.149475965851083 + 29 0.079028143720807 -0.110515310829897 0.156266305784008 + 29 -0.251513487914546 0.070720453318350 0.064800696613425 + 29 -0.203241382411643 -0.045744203821154 0.024464897499649 + 29 0.289714961521556 0.189952479694288 -0.199011654095379 + 29 -0.368850878428862 0.036248326762612 0.172274552919757 + 29 -0.122145062195195 -0.053301051923593 -0.121530364469776 + 29 0.196111528234818 0.330087066180244 -0.001881693680988 + 29 0.350683064837296 -0.254705696177702 -0.264972319328088 + 29 0.309994226606639 -0.543622931612655 -0.254104352219412 + 29 -0.360551961704474 0.325670394356697 0.058174415036048 + 29 -0.049114493401638 -0.234824723784308 0.152927607105725 + 29 0.344852201940290 0.143025981516379 -0.128154247091245 + 29 0.174407320935259 -0.188276899383728 -0.099901735304593 + 29 -0.071632425679268 -0.319557534052068 0.291083635326583 + 29 -0.336429240867463 -0.288679398172515 0.293548309433385 + 29 0.056474552122643 -0.076566067968959 0.112083511014346 + 29 0.175034934450560 0.020193218083489 -0.169324575338020 + 29 -0.064019817578498 0.028439761782883 0.213302190471097 + 29 0.016065578676377 0.410215556644983 -0.280862565983807 + 29 -0.257204427219667 -0.407441917168627 0.370147133802290 + 29 0.315073800694751 0.298605330549412 -0.262246597848590 + 29 0.388467607287168 -0.031232319303436 -0.201037177526055 + 29 0.381512192017686 0.208850746761297 0.150783578898501 + 29 0.130703705473590 0.077136354525909 0.344729890746113 + 29 -0.328843779607805 0.129962363151830 -0.050283804928612 + 29 0.210461904187699 0.035986805347299 0.360284754148154 + 29 0.252350218186773 -0.131559294858836 -0.086685044706817 + 29 -0.351121155483791 0.335886802380480 -0.322140056400576 + 29 -0.388687191324960 -0.325285094660466 0.173386302895780 + 29 0.179341865248713 0.114662211452850 -0.106108301261442 + 29 -0.308591364065756 0.055479599621684 -0.248374497240430 + 29 -0.138659079930844 0.073428701010468 0.333226865128262 + 29 0.103065854645344 0.123763110427700 -0.261935021847047 + 29 -0.226857532040497 0.075516128640135 -0.079907309332211 + 29 0.035057285654709 0.120894584951910 -0.067316941042513 + 29 0.094505440401751 -0.192371205913034 -0.002648770031362 + 29 -0.376077704498482 -0.356477041454612 -0.105984931236189 + 29 -0.178104530528693 0.170899192981516 0.340052970512396 + 29 0.133284423235791 -0.381292463830333 0.209905510384702 + 29 0.251773724939903 -0.140673131133430 0.029877839299764 + 29 -0.323536726763241 -0.177413404066548 -0.408058448619980 + 29 -0.197206939307147 0.105030958284124 -0.202441354908552 + 29 -0.413388244721466 0.110333135041203 0.368733341516933 + 29 0.183247054286572 0.036526246549268 0.089457945083842 + 29 0.341101706392169 0.308289698750692 0.041881062305426 + 29 -0.244326885634916 0.129738820237395 -0.401974225027277 + 29 0.275058136946094 -0.034780097710624 -0.276414180928922 + 29 0.150291364093933 -0.079567843290008 0.169354642874893 + 29 -0.012825859243562 0.284241226121796 0.043139933781056 + 29 -0.380365122167292 0.302035040943513 0.087073080324204 + 29 0.434584219794081 -0.260513420622736 -0.098421250869718 + 29 0.402368095579972 -0.330284014965992 0.017807577901336 + 29 -0.120502264385681 0.167867662357741 0.118144356244260 + 29 0.155981538935911 0.429131516495773 0.377586943212783 + Velocity (bohr/fs) + 29 -0.001781613654659 -0.000962234075985 0.003226865221990 + 29 -0.001766650964217 0.004860746401500 -0.003214302040943 + 29 -0.004755377201325 -0.002826562031733 0.000376516033806 + 29 0.003846491736289 -0.003265312995858 0.003867614344390 + 29 -0.004295972453004 0.001447801847841 -0.005655224258152 + 29 -0.003196142164994 -0.003005192316950 -0.001878975088081 + 29 0.003831953233481 -0.002241216915079 -0.004288854344067 + 29 0.002593529064281 0.001140054374024 -0.004602498984416 + 29 -0.001813629323651 -0.003630093367122 0.000960101291788 + 29 -0.005336502117924 -0.004692069439635 0.004775896262426 + 29 0.004960619267167 0.000381353167031 0.005185696048715 + 29 0.002672330621186 0.004059927753618 0.001639073035617 + 29 0.000877137108456 0.001089103572965 0.004416133551001 + 29 -0.002333550301519 -0.002297696737834 0.003637572475331 + 29 0.004960876204611 0.000808737849236 -0.002732924541980 + 29 -0.004568134328336 -0.005259120242287 0.000175936315443 + 29 -0.000884633577718 0.004736201785491 -0.002527388433446 + 29 -0.002820574341774 -0.003546498492824 -0.001794592991841 + 29 0.002223241779453 -0.000704745971436 0.004638353572684 + 29 -0.002897526439677 -0.000992925141534 0.002686124723912 + 29 -0.002107615110489 -0.001719334722324 0.002729844314123 + 29 0.005268259389929 0.000981441535613 -0.001445785138269 + 29 -0.005447008066906 -0.002084382728227 0.003953638814714 + 29 -0.001365878724458 0.002904643122587 -0.004263670353349 + 29 0.002268940302434 0.005161960229433 0.002154680966485 + 29 0.004269585822997 -0.003819152658467 -0.005764011776638 + 29 0.003916490851036 -0.004800092284600 -0.003850257256929 + 29 -0.004504213618392 0.002321721955917 0.003262439275305 + 29 0.001715971977247 -0.000030819675194 0.000534062983037 + 29 0.005127925836475 0.002903152986904 -0.002204735544236 + 29 0.004192990225764 -0.003010873617274 -0.004632457034906 + 29 0.001414030507018 -0.004573366163691 0.001704054361638 + 29 -0.003941822484975 -0.005789824302484 0.004860167628562 + 29 0.000850396672342 -0.002301420154496 0.003166332813985 + 29 0.002677192004448 -0.000678369338192 -0.005154913041712 + 29 -0.000822695561672 0.000915233725349 0.003049188938773 + 29 0.002558469968040 0.004379391867126 -0.002680234251067 + 29 -0.003565134137652 -0.005463092376887 0.003975872808246 + 29 0.003184631261975 0.003450140185882 0.000818571297157 + 29 0.003671073852541 -0.001361124956890 0.003621709806243 + 29 0.004341402182643 0.003646250779179 0.004869403380450 + 29 0.002465189058030 0.000083079030330 0.005198657997467 + 29 -0.003322329666994 0.001179378804596 0.002282376002175 + 29 0.001633875396444 0.002235714489579 0.005114147649578 + 29 0.003365295711306 -0.003717844324309 0.003061733886750 + 29 -0.002898817548216 0.003484933299285 -0.002633399783639 + 29 -0.004274363431678 -0.003815428178087 0.004137285255741 + 29 0.004546895651832 0.000921342517725 0.001200380052382 + 29 -0.003869476036442 0.001037115071700 -0.004731097898712 + 29 -0.000302934914346 -0.001296069845337 0.003283447883772 + 29 -0.002094992202019 0.002579614733130 -0.004703074315280 + 29 -0.005030188120973 0.000280567799146 -0.001604586851546 + 29 0.002543700159193 0.002623735823207 -0.001944657883612 + 29 -0.001039571334571 -0.000032189014921 0.000380338411310 + 29 -0.005452843496070 -0.004635976190700 -0.002031679962874 + 29 0.000559406392222 0.004468919865830 0.004031760785482 + 29 0.003779095344085 -0.003672046763258 0.001136881012073 + 29 0.004979592905849 -0.001255727522525 0.002604683571549 + 29 -0.005528576461055 -0.003534343408410 -0.003003373514306 + 29 -0.003355126304300 0.002482562501830 -0.003472246871734 + 29 -0.004478820944494 0.003492611211325 0.005106710647439 + 29 0.002381664772853 -0.000552497915700 -0.002161474985674 + 29 0.003342117640783 0.004278660001489 0.001334660013293 + 29 -0.001796143308696 0.003346329565097 -0.004824751290999 + 29 0.004179324099778 -0.000548826614946 -0.003882825901720 + 29 0.000984801771499 0.001061324533886 0.003943876129331 + 29 -0.001147632869371 0.004184439969572 -0.000937592795636 + 29 -0.003944076996989 0.003873229302783 0.002935174468789 + 29 0.004836267611771 -0.003362801319882 -0.001412716577684 + 29 0.004118714394629 -0.005105854977753 -0.000439052993999 + 29 -0.001369399281319 0.002714975132490 0.003154202439440 + 29 0.000794573149335 0.003727839425225 0.004040128195890 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459092E+06 + 29 0.1661433448E+03 -0.1678734734E+04 0.1900027337E+02 + 29 0.1661626234E+03 -0.1678414115E+04 0.1899999363E+02 + 29 0.1661638955E+03 -0.1678456043E+04 0.1900010622E+02 + 29 0.1661670974E+03 -0.1678263865E+04 0.1899989390E+02 + 29 0.1661773481E+03 -0.1678151405E+04 0.1899919637E+02 + 29 0.1661801650E+03 -0.1678461378E+04 0.1900113620E+02 + 29 0.1661437175E+03 -0.1678453758E+04 0.1899960416E+02 + 29 0.1661449736E+03 -0.1678603769E+04 0.1899877701E+02 + 29 0.1661666195E+03 -0.1678697722E+04 0.1900099044E+02 + 29 0.1661316843E+03 -0.1678187475E+04 0.1899626445E+02 + 29 0.1661805468E+03 -0.1678110495E+04 0.1900018522E+02 + 29 0.1661524867E+03 -0.1678591170E+04 0.1900012208E+02 + 29 0.1661685455E+03 -0.1678482226E+04 0.1900086796E+02 + 29 0.1661682059E+03 -0.1678488306E+04 0.1900105430E+02 + 29 0.1661654575E+03 -0.1678493747E+04 0.1900010783E+02 + 29 0.1661844869E+03 -0.1678148177E+04 0.1899998513E+02 + 29 0.1661714942E+03 -0.1678451419E+04 0.1900037404E+02 + 29 0.1661346918E+03 -0.1678629273E+04 0.1900058334E+02 + 29 0.1661488096E+03 -0.1678642964E+04 0.1899935937E+02 + 29 0.1661818867E+03 -0.1678562584E+04 0.1900068749E+02 + 29 0.1661697386E+03 -0.1678613477E+04 0.1900081838E+02 + 29 0.1661599789E+03 -0.1678541140E+04 0.1899875193E+02 + 29 0.1661273631E+03 -0.1678451500E+04 0.1899809811E+02 + 29 0.1661560234E+03 -0.1678504319E+04 0.1900099836E+02 + 29 0.1661393423E+03 -0.1678603879E+04 0.1899810531E+02 + 29 0.1661658580E+03 -0.1677995809E+04 0.1899894577E+02 + 29 0.1661808913E+03 -0.1678028065E+04 0.1899975012E+02 + 29 0.1661502921E+03 -0.1678518865E+04 0.1899906266E+02 + 29 0.1661738881E+03 -0.1678698436E+04 0.1900309055E+02 + 29 0.1661330782E+03 -0.1678490145E+04 0.1899849931E+02 + 29 0.1661736284E+03 -0.1678240260E+04 0.1899969169E+02 + 29 0.1661425608E+03 -0.1678651087E+04 0.1899993565E+02 + 29 0.1661477961E+03 -0.1678012751E+04 0.1899835784E+02 + 29 0.1661586116E+03 -0.1678638236E+04 0.1900211855E+02 + 29 0.1661624346E+03 -0.1678451947E+04 0.1900023411E+02 + 29 0.1661795667E+03 -0.1678680552E+04 0.1900116814E+02 + 29 0.1661765615E+03 -0.1678425811E+04 0.1899945419E+02 + 29 0.1661988048E+03 -0.1677972206E+04 0.1899946940E+02 + 29 0.1661762621E+03 -0.1678501667E+04 0.1900116836E+02 + 29 0.1661570662E+03 -0.1678524282E+04 0.1900139218E+02 + 29 0.1661454053E+03 -0.1678219293E+04 0.1899926651E+02 + 29 0.1661808641E+03 -0.1678368152E+04 0.1900053487E+02 + 29 0.1661657907E+03 -0.1678645937E+04 0.1900037022E+02 + 29 0.1661775717E+03 -0.1678324831E+04 0.1900068671E+02 + 29 0.1661630092E+03 -0.1678476940E+04 0.1899973939E+02 + 29 0.1661704618E+03 -0.1678415335E+04 0.1900068479E+02 + 29 0.1661471581E+03 -0.1678258651E+04 0.1899912539E+02 + 29 0.1661543871E+03 -0.1678667110E+04 0.1900018223E+02 + 29 0.1661950098E+03 -0.1678194106E+04 0.1900068757E+02 + 29 0.1661657828E+03 -0.1678683770E+04 0.1900079822E+02 + 29 0.1661692441E+03 -0.1678454479E+04 0.1899896175E+02 + 29 0.1661813601E+03 -0.1678405982E+04 0.1900140947E+02 + 29 0.1661602706E+03 -0.1678619681E+04 0.1900122675E+02 + 29 0.1661411696E+03 -0.1678949298E+04 0.1900115575E+02 + 29 0.1661365341E+03 -0.1678190450E+04 0.1899847457E+02 + 29 0.1661688591E+03 -0.1678334437E+04 0.1900051701E+02 + 29 0.1661808583E+03 -0.1678345567E+04 0.1900095178E+02 + 29 0.1661473997E+03 -0.1678473593E+04 0.1899967606E+02 + 29 0.1661372646E+03 -0.1678332351E+04 0.1899793336E+02 + 29 0.1661391779E+03 -0.1678550812E+04 0.1900044571E+02 + 29 0.1661597469E+03 -0.1678122597E+04 0.1899828150E+02 + 29 0.1661603147E+03 -0.1678747130E+04 0.1900084605E+02 + 29 0.1661660350E+03 -0.1678395334E+04 0.1900063593E+02 + 29 0.1661697756E+03 -0.1678391400E+04 0.1899917396E+02 + 29 0.1661484305E+03 -0.1678491396E+04 0.1899945222E+02 + 29 0.1661796805E+03 -0.1678557603E+04 0.1900070713E+02 + 29 0.1661656906E+03 -0.1678485736E+04 0.1900172885E+02 + 29 0.1661595874E+03 -0.1678354820E+04 0.1899912112E+02 + 29 0.1661319718E+03 -0.1678556151E+04 0.1899844604E+02 + 29 0.1661684846E+03 -0.1678202488E+04 0.1900016513E+02 + 29 0.1661777711E+03 -0.1678598569E+04 0.1900007406E+02 + 29 0.1661562516E+03 -0.1678461412E+04 0.1899982192E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1100000000E+02, Etot,Ep,Ek (eV) = -0.3576802899E+06 -0.3576821912E+06 0.1901360532E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1100000000E+02 0.20430E+03 0.30000E+03 0.41017E+03 0.10000E+03 0.45118E+04 + TOTAL MOMENTUM + 0.50224E+00 -0.47108E+00 0.21040E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4983442094E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734159E+03 -0.360488E+00 -0.235960E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.360495E+00 0.734153E+03 -0.270405E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.235967E+00 -0.270410E+00 0.734249E+03 + Pressure Internal(Hartree/bohr^3) + -0.4677250582E-02 0.2296651714E-05 0.1503298397E-05 + 0.2296651714E-05 -0.4677211946E-02 0.1722737916E-05 + 0.1503298397E-05 0.1722737916E-05 -0.4677823471E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998698951214426 0.999293115044166 0.003628090675964 1 1 1 + 29 0.165511150642248 0.170175989191923 0.996606696966768 1 1 1 + 29 0.163244856259467 0.998065147109078 0.250534951138923 1 1 1 + 29 0.002735443065013 0.164226471929453 0.254128034207338 1 1 1 + 29 0.997057882360891 0.001098377198139 0.493936364224425 1 1 1 + 29 0.164320895078301 0.164560022899666 0.497908586922016 1 1 1 + 29 0.169418893321791 0.998445008840675 0.745405230479316 1 1 1 + 29 0.001885941072422 0.167589410006344 0.745099603243058 1 1 1 + 29 0.998682376207382 0.330871566103462 0.000846196243550 1 1 1 + 29 0.162901896596366 0.496691034547379 0.005049271680267 1 1 1 + 29 0.170308370894427 0.333595476418784 0.255331129376979 1 1 1 + 29 0.001921022365023 0.502895575178458 0.251668173493730 1 1 1 + 29 0.000653781267218 0.334136465103932 0.504884647021631 1 1 1 + 29 0.165002333610059 0.498305659605840 0.503676119761389 1 1 1 + 29 0.170068949956578 0.333923311393226 0.747123890238075 1 1 1 + 29 0.996752092388253 0.496245856871763 0.750044844310961 1 1 1 + 29 0.999405784006300 0.670012550243257 0.997263792457034 1 1 1 + 29 0.164617080679183 0.830776119396041 0.998050122431339 1 1 1 + 29 0.168214554843438 0.666125174151204 0.254830626785849 1 1 1 + 29 0.997898995166595 0.832706938682253 0.252775139092464 1 1 1 + 29 0.998459292207120 0.665477282176562 0.502787576941697 1 1 1 + 29 0.170389862974483 0.834107872624370 0.498364633420328 1 1 1 + 29 0.162771475419187 0.665275880653315 0.754154502411295 1 1 1 + 29 0.999008529206387 0.835263623686594 0.745579158875519 1 1 1 + 29 0.334983239763505 0.003681522574455 0.002181248768078 1 1 1 + 29 0.503087941156994 0.163940377907902 0.993924816321010 1 1 1 + 29 0.502827656006779 0.996441370370136 0.245879412099499 1 1 1 + 29 0.330079062841296 0.168425741279313 0.253355523563473 1 1 1 + 29 0.334463884250039 0.999842356965215 0.500675454651168 1 1 1 + 29 0.503664250920946 0.168709036940672 0.497657929586449 1 1 1 + 29 0.502932926479200 0.997861481000863 0.745227546894391 1 1 1 + 29 0.334245590605967 0.163391332686214 0.751989014585473 1 1 1 + 29 0.330476075518999 0.329258907290457 0.005181631522861 1 1 1 + 29 0.500604715258220 0.498404614515202 0.003299226209140 1 1 1 + 29 0.501907921034904 0.332886357476578 0.244638727436949 1 1 1 + 29 0.332740276807236 0.500633476130195 0.253269438188699 1 1 1 + 29 0.335071896748316 0.336531770418417 0.497038211925349 1 1 1 + 29 0.497443274610268 0.496073735745671 0.504353319430271 1 1 1 + 29 0.502336412190359 0.335835964592079 0.750600003727954 1 1 1 + 29 0.336038247582183 0.499062482044901 0.753490606392974 1 1 1 + 29 0.336489957515430 0.669252202683587 0.005062320946877 1 1 1 + 29 0.501739267301939 0.833433778119496 0.005563354233538 1 1 1 + 29 0.497564421640961 0.667538540145915 0.252269202069157 1 1 1 + 29 0.334562037852097 0.834862049449629 0.255488156202598 1 1 1 + 29 0.335753818592771 0.664081376914440 0.503023667784650 1 1 1 + 29 0.497836061544649 0.835886229777532 0.497047623682056 1 1 1 + 29 0.496883262945511 0.663895585400899 0.754348254767795 1 1 1 + 29 0.336508993174952 0.834023370373346 0.751123725878908 1 1 1 + 29 0.663874128376956 0.000732688583801 0.994993107051817 1 1 1 + 29 0.833046606493951 0.165834585119114 0.003617712084452 1 1 1 + 29 0.831981150253730 0.001813458575729 0.245013574945857 1 1 1 + 29 0.663139066919979 0.166898672803119 0.248301307572999 1 1 1 + 29 0.668399490235457 0.001840689176470 0.497972013827446 1 1 1 + 29 0.832689353633405 0.166531600050548 0.500382645083790 1 1 1 + 29 0.829433425458955 0.996658713968662 0.747846778670533 1 1 1 + 29 0.666939041288549 0.169779985317376 0.754374426900946 1 1 1 + 29 0.669290855731397 0.330633583942208 0.001336706620534 1 1 1 + 29 0.836843959878831 0.499069785711352 0.002668553504257 1 1 1 + 29 0.829409978486272 0.330845090509823 0.246601272237271 1 1 1 + 29 0.664287843933805 0.501735626780027 0.246309622984904 1 1 1 + 29 0.663401393132780 0.335756955960010 0.505493442634953 1 1 1 + 29 0.835046828413786 0.499645921517968 0.497891160284865 1 1 1 + 29 0.835784351729520 0.336400282575627 0.751387558123482 1 1 1 + 29 0.665308449452576 0.502337051187536 0.744758677059660 1 1 1 + 29 0.669645951305238 0.666273211354277 0.995821663926275 1 1 1 + 29 0.834084023911254 0.834004755202464 0.004136647767542 1 1 1 + 29 0.832550650690632 0.669653674793716 0.249088546868175 1 1 1 + 29 0.663785294880201 0.836123433196391 0.253049600068915 1 1 1 + 29 0.670187875706389 0.664240602034900 0.498477159139290 1 1 1 + 29 0.836347917295952 0.829697011984137 0.499576176964341 1 1 1 + 29 0.832339967319090 0.668596561124931 0.753293991608164 1 1 1 + 29 0.667295819015759 0.836100829209800 0.754423893570396 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001301048785575 -0.000706884955834 0.003628090675964 1 1 1 + 29 0.165511150642248 0.170175989191923 -0.003393303033232 1 1 1 + 29 0.163244856259467 -0.001934852890922 0.250534951138923 1 1 1 + 29 0.002735443065013 0.164226471929453 0.254128034207338 1 1 1 + 29 -0.002942117639109 0.001098377198139 0.493936364224424 1 1 1 + 29 0.164320895078301 0.164560022899666 0.497908586922016 1 1 1 + 29 0.169418893321791 -0.001554991159325 0.745405230479317 1 1 1 + 29 0.001885941072422 0.167589410006344 0.745099603243057 1 1 1 + 29 -0.001317623792618 0.330871566103462 0.000846196243550 1 1 1 + 29 0.162901896596366 0.496691034547379 0.005049271680267 1 1 1 + 29 0.170308370894427 0.333595476418784 0.255331129376980 1 1 1 + 29 0.001921022365023 0.502895575178458 0.251668173493729 1 1 1 + 29 0.000653781267219 0.334136465103932 0.504884647021631 1 1 1 + 29 0.165002333610059 0.498305659605840 0.503676119761389 1 1 1 + 29 0.170068949956578 0.333923311393226 0.747123890238075 1 1 1 + 29 -0.003247907611747 0.496245856871763 0.750044844310961 1 1 1 + 29 -0.000594215993699 0.670012550243257 -0.002736207542966 1 1 1 + 29 0.164617080679183 0.830776119396041 -0.001949877568661 1 1 1 + 29 0.168214554843438 0.666125174151204 0.254830626785849 1 1 1 + 29 -0.002101004833406 0.832706938682252 0.252775139092464 1 1 1 + 29 -0.001540707792879 0.665477282176562 0.502787576941697 1 1 1 + 29 0.170389862974483 0.834107872624370 0.498364633420328 1 1 1 + 29 0.162771475419187 0.665275880653315 0.754154502411295 1 1 1 + 29 -0.000991470793613 0.835263623686594 0.745579158875519 1 1 1 + 29 0.334983239763505 0.003681522574455 0.002181248768078 1 1 1 + 29 0.503087941156994 0.163940377907902 -0.006075183678990 1 1 1 + 29 0.502827656006779 -0.003558629629864 0.245879412099499 1 1 1 + 29 0.330079062841296 0.168425741279313 0.253355523563473 1 1 1 + 29 0.334463884250039 -0.000157643034785 0.500675454651168 1 1 1 + 29 0.503664250920946 0.168709036940672 0.497657929586449 1 1 1 + 29 0.502932926479200 -0.002138518999137 0.745227546894391 1 1 1 + 29 0.334245590605967 0.163391332686214 0.751989014585473 1 1 1 + 29 0.330476075518999 0.329258907290457 0.005181631522861 1 1 1 + 29 0.500604715258220 0.498404614515202 0.003299226209140 1 1 1 + 29 0.501907921034904 0.332886357476578 0.244638727436949 1 1 1 + 29 0.332740276807235 0.500633476130196 0.253269438188699 1 1 1 + 29 0.335071896748316 0.336531770418417 0.497038211925349 1 1 1 + 29 0.497443274610269 0.496073735745671 0.504353319430271 1 1 1 + 29 0.502336412190359 0.335835964592080 0.750600003727954 1 1 1 + 29 0.336038247582184 0.499062482044901 0.753490606392974 1 1 1 + 29 0.336489957515430 0.669252202683586 0.005062320946877 1 1 1 + 29 0.501739267301938 0.833433778119496 0.005563354233538 1 1 1 + 29 0.497564421640961 0.667538540145915 0.252269202069157 1 1 1 + 29 0.334562037852096 0.834862049449629 0.255488156202598 1 1 1 + 29 0.335753818592771 0.664081376914439 0.503023667784651 1 1 1 + 29 0.497836061544649 0.835886229777533 0.497047623682056 1 1 1 + 29 0.496883262945511 0.663895585400899 0.754348254767795 1 1 1 + 29 0.336508993174951 0.834023370373347 0.751123725878908 1 1 1 + 29 0.663874128376956 0.000732688583801 -0.005006892948183 1 1 1 + 29 0.833046606493951 0.165834585119113 0.003617712084452 1 1 1 + 29 0.831981150253730 0.001813458575729 0.245013574945857 1 1 1 + 29 0.663139066919978 0.166898672803120 0.248301307572998 1 1 1 + 29 0.668399490235457 0.001840689176471 0.497972013827446 1 1 1 + 29 0.832689353633405 0.166531600050548 0.500382645083791 1 1 1 + 29 0.829433425458955 -0.003341286031338 0.747846778670533 1 1 1 + 29 0.666939041288549 0.169779985317376 0.754374426900946 1 1 1 + 29 0.669290855731397 0.330633583942207 0.001336706620534 1 1 1 + 29 0.836843959878831 0.499069785711352 0.002668553504256 1 1 1 + 29 0.829409978486272 0.330845090509823 0.246601272237271 1 1 1 + 29 0.664287843933805 0.501735626780026 0.246309622984904 1 1 1 + 29 0.663401393132780 0.335756955960010 0.505493442634953 1 1 1 + 29 0.835046828413786 0.499645921517968 0.497891160284865 1 1 1 + 29 0.835784351729520 0.336400282575628 0.751387558123482 1 1 1 + 29 0.665308449452576 0.502337051187536 0.744758677059660 1 1 1 + 29 0.669645951305238 0.666273211354277 -0.004178336073726 1 1 1 + 29 0.834084023911254 0.834004755202464 0.004136647767541 1 1 1 + 29 0.832550650690632 0.669653674793717 0.249088546868174 1 1 1 + 29 0.663785294880201 0.836123433196391 0.253049600068916 1 1 1 + 29 0.670187875706389 0.664240602034901 0.498477159139290 1 1 1 + 29 0.836347917295951 0.829697011984137 0.499576176964341 1 1 1 + 29 0.832339967319089 0.668596561124931 0.753293991608164 1 1 1 + 29 0.667295819015759 0.836100829209800 0.754423893570397 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.177372617900654 -0.100558910238553 0.429777092858920 + 29 0.066286274886629 0.418823466305595 -0.168944278355587 + 29 -0.389921583677266 -0.045720683869092 0.182365353708495 + 29 0.258781528797129 -0.431488889281542 0.269798407013860 + 29 -0.070390566997872 0.221962433695649 -0.411461107928266 + 29 -0.338097726565554 -0.136147920502655 -0.231749784951226 + 29 0.301496423518005 -0.077724884578710 -0.309267267739024 + 29 0.239542097088814 0.273677382994762 -0.293974437837807 + 29 -0.164522204303910 -0.028966804628862 -0.150117162784454 + 29 -0.287161478083950 -0.245127808943638 0.258408651517191 + 29 0.540705204379893 0.005541488389199 0.103766856938694 + 29 0.207307552379217 0.272961525278387 0.010527600987402 + 29 0.105357676994765 0.124940262994913 0.497384949131099 + 29 -0.162914934878001 -0.264806585414058 -0.005155944229410 + 29 0.102597108256206 0.081548470131323 -0.138371030433897 + 29 -0.311018550643531 -0.379681914828239 -0.163677283826462 + 29 0.009773192088355 0.283113285473871 -0.216993477247468 + 29 -0.257803596220057 -0.298579258143182 -0.158948526294688 + 29 0.084991908427718 -0.118266344280884 0.165899351035287 + 29 -0.269767468632328 0.075799007631319 0.071717568428796 + 29 -0.215997273088578 -0.047145672306720 0.027292305528364 + 29 0.309658520844610 0.201753696362447 -0.212136338989658 + 29 -0.390789368662084 0.038484823025923 0.186788920507698 + 29 -0.131624272240188 -0.054636744654894 -0.133286802062066 + 29 0.209141058810786 0.351047613889447 -0.002191713450020 + 29 0.373513453527694 -0.275457400964697 -0.281487636696703 + 29 0.330860910181568 -0.580086437492099 -0.274530726593368 + 29 -0.380429343856950 0.348003331735473 0.057632363076084 + 29 -0.050523742923696 -0.249536113465451 0.161501038607910 + 29 0.368262410706278 0.154285941530155 -0.139033801724184 + 29 0.189238791672824 -0.202860922973740 -0.107408111017074 + 29 -0.073593036834060 -0.338469330854742 0.309000020349903 + 29 -0.359913487596212 -0.311174169900017 0.313778973235954 + 29 0.059923998979942 -0.084225799960908 0.119348664833025 + 29 0.188006039482416 0.018977160718049 -0.185924414075910 + 29 -0.069340868146094 0.028764675541212 0.228116036327093 + 29 0.017845372016301 0.436463003949992 -0.299557606050356 + 29 -0.273223568072912 -0.437567601869019 0.396971705923134 + 29 0.333653921901868 0.319508875874913 -0.279947200563907 + 29 0.413525157646575 -0.032036755557408 -0.210717362652187 + 29 0.404354733470542 0.220643219634465 0.158813352447175 + 29 0.139305583589694 0.083897547258082 0.369985624188933 + 29 -0.349513214575327 0.139314660087055 -0.054094570290090 + 29 0.224176317667331 0.039832989355094 0.386058912803908 + 29 0.269343975743580 -0.142731913957284 -0.089471132159095 + 29 -0.371213046477268 0.355364800804182 -0.341349221040129 + 29 -0.412386629925297 -0.345222898138373 0.182161717270530 + 29 0.191670932218146 0.119332638796017 -0.111609525349344 + 29 -0.333906388506967 0.060087191269403 -0.267853086517800 + 29 -0.147353608246583 0.078117562890031 0.354945001159296 + 29 0.108053351481127 0.131660043155920 -0.281542779832466 + 29 -0.246267576946667 0.083561567279248 -0.084237869843008 + 29 0.039659983548279 0.127864120985163 -0.070772324807186 + 29 0.098945225034639 -0.204144682772620 -0.003184384602661 + 29 -0.403089452550747 -0.380267312511423 -0.112970490560791 + 29 -0.192267867742536 0.184983271425252 0.367029300823747 + 29 0.145222067405253 -0.408823321622950 0.222594285738495 + 29 0.268422640234084 -0.151600264355920 0.029200606343083 + 29 -0.344825494383691 -0.190249873355758 -0.435071706244598 + 29 -0.211935193039760 0.111266110493888 -0.215278792280697 + 29 -0.444990161614530 0.119701457907238 0.394213695649815 + 29 0.194204312672865 0.038924985888822 0.094441070077454 + 29 0.365584226016593 0.332250081868417 0.045671195706949 + 29 -0.260087192097187 0.136215557671317 -0.429271197129059 + 29 0.293464516235301 -0.034964715635248 -0.293551598371693 + 29 0.159554982883050 -0.084386055277108 0.183102856036190 + 29 -0.015447687583981 0.307147041023497 0.045610738035805 + 29 -0.410515043234157 0.325260626344311 0.092420313753649 + 29 0.457642496338968 -0.275886877496016 -0.099724480359666 + 29 0.430761057366089 -0.352726378136027 0.017609047679292 + 29 -0.130691649683679 0.179351065028086 0.128402933283394 + 29 0.163930199566060 0.457927931960847 0.400931218570649 + Velocity (bohr/fs) + 29 -0.001640185702015 -0.000884331653311 0.002941074559781 + 29 -0.001691979106489 0.004493026536648 -0.003000104670010 + 29 -0.004400993198422 -0.002665948520098 0.000307152091070 + 29 0.003575401292378 -0.002977562749848 0.003592636531058 + 29 -0.004051912903714 0.001311869206527 -0.005247856287795 + 29 -0.002937165746318 -0.002810745558731 -0.001718035747366 + 29 0.003549438563247 -0.002102908228480 -0.003980651606744 + 29 0.002392643820174 0.001005776222802 -0.004281922835052 + 29 -0.001673537698135 -0.003432229376510 0.000950734293906 + 29 -0.004979029601007 -0.004379651069600 0.004455777351484 + 29 0.004554965016218 0.000359784791148 0.004886119954762 + 29 0.002476199489983 0.003772821068239 0.001550059093944 + 29 0.000802525933580 0.000998377900982 0.004050013255324 + 29 -0.002167265408298 -0.002105806939399 0.003448873970295 + 29 0.004673630453693 0.000744448589703 -0.002552359221713 + 29 -0.004245036369357 -0.004881325298846 0.000211178881443 + 29 -0.000840463340358 0.004411720197139 -0.002336585957561 + 29 -0.002602606390626 -0.003280016066925 -0.001657534937785 + 29 0.002083913144511 -0.000635881393250 0.004350470276225 + 29 -0.002672978714817 -0.000961403306534 0.002526400739686 + 29 -0.001938684951736 -0.001616329187042 0.002579672844631 + 29 0.004908664802894 0.000875326775308 -0.001312640165431 + 29 -0.005055663318902 -0.001985680701263 0.003696453767290 + 29 -0.001258904825969 0.002767629417866 -0.004004815384621 + 29 0.002093516765895 0.004796509034196 0.002042426265003 + 29 0.003944845227296 -0.003545105674928 -0.005385850938786 + 29 0.003621882504472 -0.004391758218980 -0.003574795044709 + 29 -0.004164842437428 0.002106034174004 0.003075431759048 + 29 0.001640040170267 0.000038463018141 0.000462170199141 + 29 0.004759788915357 0.002709600828209 -0.002051962579041 + 29 0.003922631987540 -0.002798572777113 -0.004360928727886 + 29 0.001360277896593 -0.004241963373746 0.001530990094876 + 29 -0.003638135678578 -0.005402852369197 0.004520830408192 + 29 0.000789606284179 -0.002158448931579 0.002968203890236 + 29 0.002486288804479 -0.000648320843450 -0.004835359572343 + 29 -0.000760985924241 0.000859318197657 0.002827857268448 + 29 0.002419765290247 0.004031789911139 -0.002458802218342 + 29 -0.003304351108735 -0.005058978680130 0.003660515089512 + 29 0.002927244816875 0.003183128057342 0.000851457735839 + 29 0.003366803917193 -0.001281014317136 0.003489594447768 + 29 0.004004285299107 0.003395321560937 0.004571177759845 + 29 0.002298384030866 0.000056231165489 0.004826593728093 + 29 -0.003053593598027 0.001080003905486 0.002177448280618 + 29 0.001487599843736 0.002108055005924 0.004742089831674 + 29 0.003116196836323 -0.003484849322654 0.002926025196237 + 29 -0.002646113544274 0.003205881474682 -0.002402814717194 + 29 -0.003938632323658 -0.003521968962715 0.003870975216414 + 29 0.004256976972680 0.000840408149528 0.001167942381908 + 29 -0.003577100001982 0.000966663904791 -0.004411246374133 + 29 -0.000247114425725 -0.001249376976261 0.003015376537057 + 29 -0.002014788813553 0.002408855922958 -0.004380883103001 + 29 -0.004700697325939 0.000243652289206 -0.001497634854648 + 29 0.002400067906421 0.002451597810910 -0.001823539236996 + 29 -0.001012163651004 0.000024892769837 0.000361238000096 + 29 -0.005058465133839 -0.004290297569010 -0.001894707031122 + 29 0.000581858507901 0.004185197991716 0.003721864217658 + 29 0.003542304198589 -0.003369385188924 0.001016927922022 + 29 0.004646175172485 -0.001149142069457 0.002460042957589 + 29 -0.005145712851620 -0.003297912123248 -0.002728318615153 + 29 -0.003122284304176 0.002322351770689 -0.003232073769467 + 29 -0.004124378107692 0.003277592893172 0.004732722629543 + 29 0.002204222780331 -0.000534109035074 -0.002073987545322 + 29 0.003068387661399 0.003965131747191 0.001252542589480 + 29 -0.001631622834794 0.003133952604213 -0.004455985473040 + 29 0.003881058632311 -0.000510344975164 -0.003599884109836 + 29 0.000889947505211 0.001028656881834 0.003688125182463 + 29 -0.001083590282759 0.003882712123126 -0.000900897541740 + 29 -0.003627064537511 0.003582780586536 0.002756405743848 + 29 0.004458379221695 -0.003111778501600 -0.001311061189369 + 29 0.003786655034495 -0.004743079524237 -0.000421011196196 + 29 -0.001262600844700 0.002524304014335 0.002954596991702 + 29 0.000708273455891 0.003408712655532 0.003719813352785 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459075E+06 + 29 0.1661401767E+03 -0.1678612224E+04 0.1900003609E+02 + 29 0.1661637604E+03 -0.1678456276E+04 0.1900000758E+02 + 29 0.1661650126E+03 -0.1678443533E+04 0.1900023011E+02 + 29 0.1661717233E+03 -0.1678350002E+04 0.1900040389E+02 + 29 0.1661844842E+03 -0.1678317313E+04 0.1899992232E+02 + 29 0.1661807338E+03 -0.1678384517E+04 0.1900093983E+02 + 29 0.1661457391E+03 -0.1678518182E+04 0.1900009806E+02 + 29 0.1661456937E+03 -0.1678606826E+04 0.1899890797E+02 + 29 0.1661628705E+03 -0.1678557119E+04 0.1900018258E+02 + 29 0.1661378758E+03 -0.1678535535E+04 0.1899694912E+02 + 29 0.1661860062E+03 -0.1678248337E+04 0.1900053594E+02 + 29 0.1661522258E+03 -0.1678545255E+04 0.1900004652E+02 + 29 0.1661691308E+03 -0.1678415053E+04 0.1900085795E+02 + 29 0.1661675767E+03 -0.1678402442E+04 0.1900092691E+02 + 29 0.1661644277E+03 -0.1678460619E+04 0.1899977011E+02 + 29 0.1661919966E+03 -0.1678288968E+04 0.1900070567E+02 + 29 0.1661731173E+03 -0.1678423568E+04 0.1900044426E+02 + 29 0.1661325984E+03 -0.1678591474E+04 0.1900062289E+02 + 29 0.1661472313E+03 -0.1678587611E+04 0.1899926850E+02 + 29 0.1661822506E+03 -0.1678443741E+04 0.1900065956E+02 + 29 0.1661684152E+03 -0.1678463097E+04 0.1900063733E+02 + 29 0.1661617847E+03 -0.1678541529E+04 0.1899891441E+02 + 29 0.1661295267E+03 -0.1678607809E+04 0.1899837210E+02 + 29 0.1661549933E+03 -0.1678459176E+04 0.1900104175E+02 + 29 0.1661383970E+03 -0.1678653698E+04 0.1899783386E+02 + 29 0.1661729389E+03 -0.1678255679E+04 0.1899942652E+02 + 29 0.1661885538E+03 -0.1678207956E+04 0.1900024844E+02 + 29 0.1661504319E+03 -0.1678563416E+04 0.1899866666E+02 + 29 0.1661691381E+03 -0.1678443336E+04 0.1900228785E+02 + 29 0.1661330110E+03 -0.1678558171E+04 0.1899854391E+02 + 29 0.1661772859E+03 -0.1678323568E+04 0.1899985377E+02 + 29 0.1661400119E+03 -0.1678616567E+04 0.1899957786E+02 + 29 0.1661548714E+03 -0.1678331932E+04 0.1899910954E+02 + 29 0.1661546192E+03 -0.1678476266E+04 0.1900145029E+02 + 29 0.1661612274E+03 -0.1678442023E+04 0.1899984066E+02 + 29 0.1661751538E+03 -0.1678497201E+04 0.1900028783E+02 + 29 0.1661793086E+03 -0.1678435963E+04 0.1899923721E+02 + 29 0.1662089901E+03 -0.1678193472E+04 0.1900014901E+02 + 29 0.1661742753E+03 -0.1678415576E+04 0.1900038544E+02 + 29 0.1661545501E+03 -0.1678470367E+04 0.1900066764E+02 + 29 0.1661502216E+03 -0.1678423198E+04 0.1899992729E+02 + 29 0.1661819374E+03 -0.1678369260E+04 0.1900030315E+02 + 29 0.1661632581E+03 -0.1678510445E+04 0.1899977155E+02 + 29 0.1661808024E+03 -0.1678342487E+04 0.1900088836E+02 + 29 0.1661638983E+03 -0.1678480151E+04 0.1899974917E+02 + 29 0.1661724579E+03 -0.1678403747E+04 0.1900059583E+02 + 29 0.1661506684E+03 -0.1678412866E+04 0.1899944096E+02 + 29 0.1661514016E+03 -0.1678587814E+04 0.1899977146E+02 + 29 0.1661988109E+03 -0.1678233501E+04 0.1900065020E+02 + 29 0.1661633359E+03 -0.1678530298E+04 0.1900023511E+02 + 29 0.1661717437E+03 -0.1678448420E+04 0.1899909329E+02 + 29 0.1661818356E+03 -0.1678356100E+04 0.1900112079E+02 + 29 0.1661563068E+03 -0.1678473762E+04 0.1900056440E+02 + 29 0.1661326462E+03 -0.1678695281E+04 0.1900020480E+02 + 29 0.1661423084E+03 -0.1678403531E+04 0.1899941938E+02 + 29 0.1661705468E+03 -0.1678362305E+04 0.1900056968E+02 + 29 0.1661827110E+03 -0.1678313237E+04 0.1900081493E+02 + 29 0.1661474953E+03 -0.1678479827E+04 0.1899985945E+02 + 29 0.1661429036E+03 -0.1678518825E+04 0.1899867112E+02 + 29 0.1661376924E+03 -0.1678531441E+04 0.1900049734E+02 + 29 0.1661665881E+03 -0.1678345693E+04 0.1899899085E+02 + 29 0.1661561648E+03 -0.1678568212E+04 0.1900031220E+02 + 29 0.1661680243E+03 -0.1678387694E+04 0.1900087164E+02 + 29 0.1661726467E+03 -0.1678456707E+04 0.1899930980E+02 + 29 0.1661493373E+03 -0.1678502968E+04 0.1899969569E+02 + 29 0.1661792405E+03 -0.1678426642E+04 0.1900051841E+02 + 29 0.1661656855E+03 -0.1678380628E+04 0.1900187404E+02 + 29 0.1661626950E+03 -0.1678423624E+04 0.1899936970E+02 + 29 0.1661325714E+03 -0.1678617423E+04 0.1899848574E+02 + 29 0.1661737917E+03 -0.1678303594E+04 0.1900077913E+02 + 29 0.1661772268E+03 -0.1678491252E+04 0.1899988536E+02 + 29 0.1661572320E+03 -0.1678478315E+04 0.1899966768E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1200000000E+02, Etot,Ep,Ek (eV) = -0.3576804635E+06 -0.3576821119E+06 0.1648344267E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1200000000E+02 0.17711E+03 0.30000E+03 0.39075E+03 0.10000E+03 0.46889E+04 + TOTAL MOMENTUM + 0.47753E+00 -0.44778E+00 0.20018E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4478091236E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734103E+03 -0.376708E+00 -0.222195E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.376699E+00 0.734106E+03 -0.258426E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.222202E+00 -0.258429E+00 0.734216E+03 + Pressure Internal(Hartree/bohr^3) + -0.4676891433E-02 0.2399940044E-05 0.1415604057E-05 + 0.2399940044E-05 -0.4676909010E-02 0.1646414350E-05 + 0.1415604057E-05 0.1646414350E-05 -0.4677613269E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998622287673073 0.999251815123976 0.003833121691346 1 1 1 + 29 0.165430324372975 0.170386465336532 0.996394726261663 1 1 1 + 29 0.163038549403904 0.997938843442173 0.250554922510338 1 1 1 + 29 0.002903453637054 0.164088063487568 0.254381162503839 1 1 1 + 29 0.996865922661542 0.001159135261668 0.493566795199797 1 1 1 + 29 0.164183752720937 0.164427473801753 0.497788615198592 1 1 1 + 29 0.169585372257741 0.998345671255503 0.745124871878743 1 1 1 + 29 0.001997909276174 0.167635268339163 0.744797620355578 1 1 1 + 29 0.998604038763078 0.330708749714922 0.000915504602250 1 1 1 + 29 0.162667416944106 0.496484729527990 0.005364013592279 1 1 1 + 29 0.170520937171580 0.333612526205076 0.255678151915842 1 1 1 + 29 0.002037184428601 0.503072863403003 0.251778496666466 1 1 1 + 29 0.000691162169230 0.334183011438989 0.505167975383104 1 1 1 + 29 0.164900534605783 0.498207491696053 0.503921887865662 1 1 1 + 29 0.170290213986928 0.333958100208032 0.746943498556425 1 1 1 + 29 0.996552641547256 0.496016664376079 0.750061605391885 1 1 1 + 29 0.999365796659875 0.670220112985313 0.997099597618584 1 1 1 + 29 0.164495267606469 0.830622416694633 0.997933697952555 1 1 1 + 29 0.168312939445977 0.666095798485843 0.255138835827357 1 1 1 + 29 0.997773923261485 0.832660745715248 0.252954380045375 1 1 1 + 29 0.998368720916896 0.665400841690980 0.502971078926013 1 1 1 + 29 0.170620843333957 0.834148037680772 0.498273338399029 1 1 1 + 29 0.162534080101772 0.665181298872782 0.754415897261093 1 1 1 + 29 0.998949655468359 0.835395458150399 0.745295234067997 1 1 1 + 29 0.335081212932056 0.003906886696782 0.002326783828410 1 1 1 + 29 0.503272697252110 0.163773922804443 0.993544053496094 1 1 1 + 29 0.502997370571635 0.996236831043054 0.245627604519887 1 1 1 + 29 0.329883905982405 0.168523338591061 0.253574027721521 1 1 1 + 29 0.334542133451834 0.999845927617580 0.500706688948479 1 1 1 + 29 0.503887750667408 0.168836655268839 0.497513195470549 1 1 1 + 29 0.503117915261581 0.997729976267323 0.744917979625576 1 1 1 + 29 0.334310713296181 0.163192219631708 0.752094850540148 1 1 1 + 29 0.330305792009197 0.329004465352868 0.005500427717940 1 1 1 + 29 0.500641800019472 0.498302684371492 0.003509444024106 1 1 1 + 29 0.502024697187163 0.332855431903686 0.244296182500607 1 1 1 + 29 0.332704617218770 0.500674089707781 0.253468516924810 1 1 1 + 29 0.335186702375159 0.336720216179389 0.496866175278771 1 1 1 + 29 0.497288238890817 0.495836509853320 0.504609950657553 1 1 1 + 29 0.502473114392449 0.335984919194919 0.750663600062710 1 1 1 + 29 0.336195269142406 0.499001862251923 0.753741430355571 1 1 1 + 29 0.336677321281388 0.669411926618340 0.005386328508117 1 1 1 + 29 0.501847458964761 0.833435862613725 0.005903345280278 1 1 1 + 29 0.497421829143586 0.667588862978471 0.252424900792107 1 1 1 + 29 0.334631127031321 0.834961896282647 0.255821958309248 1 1 1 + 29 0.335899944757801 0.663916856270715 0.503233069484752 1 1 1 + 29 0.497712974556917 0.836036014521213 0.496880013918056 1 1 1 + 29 0.496699073592818 0.663730716741193 0.754622131852627 1 1 1 + 29 0.336709845170969 0.834062452888205 0.751208105521508 1 1 1 + 29 0.663706562105561 0.000778181818317 0.994681636735408 1 1 1 + 29 0.833035899156957 0.165774698214164 0.003828821129563 1 1 1 + 29 0.831884699785408 0.001926950692668 0.244704411350514 1 1 1 + 29 0.662917521298470 0.166909661488814 0.248195491997494 1 1 1 + 29 0.668513207862253 0.001956237909073 0.497842838136882 1 1 1 + 29 0.832640587979621 0.166534208962017 0.500408414763184 1 1 1 + 29 0.829195983019957 0.996457597300368 0.747712974980756 1 1 1 + 29 0.666968021114965 0.169977474798824 0.754635742792432 1 1 1 + 29 0.669458087877916 0.330476406923556 0.001406824083540 1 1 1 + 29 0.837062761067205 0.499016264912974 0.002843512487605 1 1 1 + 29 0.829167984930865 0.330689780787351 0.246411454458767 1 1 1 + 29 0.664141027454615 0.501845152770004 0.246081611394794 1 1 1 + 29 0.663208609347424 0.335911793593102 0.505826491897715 1 1 1 + 29 0.835150164108439 0.499620281205626 0.497742409672226 1 1 1 + 29 0.835927534586276 0.336586290563424 0.751476316433542 1 1 1 + 29 0.665232770638665 0.502484951009651 0.744445711338311 1 1 1 + 29 0.669828237155180 0.666249216103030 0.995568268264155 1 1 1 + 29 0.834125178291562 0.834054202485069 0.004397487887776 1 1 1 + 29 0.832499291917484 0.669835943563192 0.249023884573891 1 1 1 + 29 0.663615890821606 0.836291329693390 0.253245010653165 1 1 1 + 29 0.670396434952519 0.664094731447957 0.498384798286239 1 1 1 + 29 0.836524759859268 0.829474197306890 0.499545997557915 1 1 1 + 29 0.832280911515882 0.668715203348043 0.753503145094657 1 1 1 + 29 0.667328313943633 0.836259530994560 0.754684707981342 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001377712326927 -0.000748184876024 0.003833121691346 1 1 1 + 29 0.165430324372975 0.170386465336532 -0.003605273738337 1 1 1 + 29 0.163038549403904 -0.002061156557828 0.250554922510338 1 1 1 + 29 0.002903453637054 0.164088063487568 0.254381162503839 1 1 1 + 29 -0.003134077338458 0.001159135261668 0.493566795199796 1 1 1 + 29 0.164183752720937 0.164427473801754 0.497788615198593 1 1 1 + 29 0.169585372257741 -0.001654328744496 0.745124871878743 1 1 1 + 29 0.001997909276174 0.167635268339163 0.744797620355578 1 1 1 + 29 -0.001395961236922 0.330708749714922 0.000915504602250 1 1 1 + 29 0.162667416944106 0.496484729527990 0.005364013592279 1 1 1 + 29 0.170520937171579 0.333612526205076 0.255678151915843 1 1 1 + 29 0.002037184428601 0.503072863403003 0.251778496666466 1 1 1 + 29 0.000691162169231 0.334183011438989 0.505167975383103 1 1 1 + 29 0.164900534605783 0.498207491696054 0.503921887865662 1 1 1 + 29 0.170290213986928 0.333958100208033 0.746943498556425 1 1 1 + 29 -0.003447358452744 0.496016664376079 0.750061605391884 1 1 1 + 29 -0.000634203340124 0.670220112985312 -0.002900402381416 1 1 1 + 29 0.164495267606469 0.830622416694634 -0.002066302047445 1 1 1 + 29 0.168312939445977 0.666095798485843 0.255138835827358 1 1 1 + 29 -0.002226076738516 0.832660745715248 0.252954380045375 1 1 1 + 29 -0.001631279083103 0.665400841690981 0.502971078926013 1 1 1 + 29 0.170620843333957 0.834148037680772 0.498273338399029 1 1 1 + 29 0.162534080101772 0.665181298872782 0.754415897261093 1 1 1 + 29 -0.001050344531641 0.835395458150399 0.745295234067997 1 1 1 + 29 0.335081212932056 0.003906886696782 0.002326783828410 1 1 1 + 29 0.503272697252111 0.163773922804443 -0.006455946503906 1 1 1 + 29 0.502997370571635 -0.003763168956946 0.245627604519887 1 1 1 + 29 0.329883905982405 0.168523338591061 0.253574027721520 1 1 1 + 29 0.334542133451834 -0.000154072382420 0.500706688948479 1 1 1 + 29 0.503887750667408 0.168836655268838 0.497513195470549 1 1 1 + 29 0.503117915261581 -0.002270023732677 0.744917979625576 1 1 1 + 29 0.334310713296181 0.163192219631708 0.752094850540149 1 1 1 + 29 0.330305792009198 0.329004465352868 0.005500427717940 1 1 1 + 29 0.500641800019472 0.498302684371491 0.003509444024105 1 1 1 + 29 0.502024697187163 0.332855431903687 0.244296182500607 1 1 1 + 29 0.332704617218769 0.500674089707781 0.253468516924810 1 1 1 + 29 0.335186702375159 0.336720216179389 0.496866175278771 1 1 1 + 29 0.497288238890818 0.495836509853320 0.504609950657554 1 1 1 + 29 0.502473114392449 0.335984919194919 0.750663600062710 1 1 1 + 29 0.336195269142406 0.499001862251924 0.753741430355570 1 1 1 + 29 0.336677321281388 0.669411926618340 0.005386328508117 1 1 1 + 29 0.501847458964761 0.833435862613724 0.005903345280278 1 1 1 + 29 0.497421829143586 0.667588862978472 0.252424900792107 1 1 1 + 29 0.334631127031320 0.834961896282648 0.255821958309248 1 1 1 + 29 0.335899944757802 0.663916856270714 0.503233069484753 1 1 1 + 29 0.497712974556917 0.836036014521213 0.496880013918056 1 1 1 + 29 0.496699073592818 0.663730716741193 0.754622131852626 1 1 1 + 29 0.336709845170969 0.834062452888206 0.751208105521508 1 1 1 + 29 0.663706562105561 0.000778181818317 -0.005318363264592 1 1 1 + 29 0.833035899156957 0.165774698214164 0.003828821129562 1 1 1 + 29 0.831884699785408 0.001926950692667 0.244704411350514 1 1 1 + 29 0.662917521298470 0.166909661488814 0.248195491997494 1 1 1 + 29 0.668513207862253 0.001956237909073 0.497842838136882 1 1 1 + 29 0.832640587979621 0.166534208962017 0.500408414763184 1 1 1 + 29 0.829195983019956 -0.003542402699632 0.747712974980756 1 1 1 + 29 0.666968021114965 0.169977474798824 0.754635742792432 1 1 1 + 29 0.669458087877916 0.330476406923555 0.001406824083540 1 1 1 + 29 0.837062761067205 0.499016264912975 0.002843512487605 1 1 1 + 29 0.829167984930865 0.330689780787351 0.246411454458767 1 1 1 + 29 0.664141027454615 0.501845152770004 0.246081611394794 1 1 1 + 29 0.663208609347424 0.335911793593102 0.505826491897715 1 1 1 + 29 0.835150164108439 0.499620281205626 0.497742409672226 1 1 1 + 29 0.835927534586276 0.336586290563425 0.751476316433542 1 1 1 + 29 0.665232770638665 0.502484951009651 0.744445711338311 1 1 1 + 29 0.669828237155180 0.666249216103030 -0.004431731735845 1 1 1 + 29 0.834125178291562 0.834054202485069 0.004397487887776 1 1 1 + 29 0.832499291917484 0.669835943563192 0.249023884573891 1 1 1 + 29 0.663615890821606 0.836291329693390 0.253245010653166 1 1 1 + 29 0.670396434952519 0.664094731447958 0.498384798286239 1 1 1 + 29 0.836524759859268 0.829474197306890 0.499545997557915 1 1 1 + 29 0.832280911515882 0.668715203348043 0.753503145094657 1 1 1 + 29 0.667328313943633 0.836259530994560 0.754684707981342 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.186394350093574 -0.105473869590932 0.450482968630090 + 29 0.069803494062999 0.442813754597226 -0.178161803921163 + 29 -0.412644139283956 -0.046650857580316 0.190774924469863 + 29 0.274835045389666 -0.455328966531615 0.287268505774654 + 29 -0.072422400618171 0.233644333964285 -0.433732791396772 + 29 -0.355688713893514 -0.142035809682392 -0.245359453529831 + 29 0.317277810606228 -0.081662738070205 -0.326715339192180 + 29 0.251009319342255 0.286852985535397 -0.310453615043931 + 29 -0.171918388532087 -0.032035697202132 -0.156321063972564 + 29 -0.301348293832202 -0.254588246005612 0.271948187023073 + 29 0.570418520588120 0.005065573157099 0.111227427755621 + 29 0.217080361540278 0.285079537093090 0.010917076913351 + 29 0.109613177081379 0.133220068309875 0.522555405864102 + 29 -0.172580182485594 -0.280183294935657 -0.004400009636428 + 29 0.109510212114150 0.087373151054445 -0.147151931811214 + 29 -0.330602112607767 -0.402733089367567 -0.172453174480614 + 29 0.010976061094339 0.300071542670416 -0.229598635046291 + 29 -0.270418756525453 -0.315342559491273 -0.166990714322712 + 29 0.088633065631089 -0.124923956379981 0.175156266526225 + 29 -0.285455010072123 0.078340919088718 0.077544680186306 + 29 -0.227473191241598 -0.048836906542863 0.028590180361661 + 29 0.327593989598565 0.212660406328994 -0.225148762250668 + 29 -0.410535742380589 0.042135021440352 0.197799693383843 + 29 -0.139252585248059 -0.056440188065736 -0.142951642397574 + 29 0.219073353189998 0.368467595274381 -0.001999267747697 + 29 0.392591909778751 -0.291797880830077 -0.294052100169100 + 29 0.346397760270331 -0.610982490483042 -0.290629420710024 + 29 -0.399509115986236 0.366705196385790 0.059468097726060 + 29 -0.052812771705715 -0.263267372956689 0.169655954970974 + 29 0.386943946989427 0.161916316922815 -0.148418330737699 + 29 0.198737817242840 -0.215632732678677 -0.114254162774538 + 29 -0.076697511970744 -0.356296283835763 0.322963651365294 + 29 -0.379708164292839 -0.329520395168058 0.330158745780939 + 29 0.064567487434379 -0.091741142336639 0.126925019442101 + 29 0.198503144080386 0.020086842074514 -0.198745878621541 + 29 -0.073095378032172 0.031386930719503 0.242229611870656 + 29 0.018061812296100 0.458715201635287 -0.315282627492428 + 29 -0.288606209559206 -0.461690012941083 0.417653278072354 + 29 0.350080811643686 0.337582640121844 -0.295832160149184 + 29 0.436031127754560 -0.033109728443267 -0.220679828800701 + 29 0.424156294164349 0.230548042293634 0.166455139940250 + 29 0.147960123686947 0.089735267718192 0.390990118091800 + 29 -0.367373566753103 0.147338369737781 -0.057418804179860 + 29 0.235359339808554 0.042807007365087 0.409122306071497 + 29 0.283195321441151 -0.152164713796098 -0.093070880498239 + 29 -0.390056548575007 0.373054121520969 -0.358480950523037 + 29 -0.432730464419743 -0.360224542734656 0.188121047276687 + 29 0.201233178620714 0.124622614150281 -0.117921328417440 + 29 -0.352961218295466 0.063297576840537 -0.283253635649928 + 29 -0.154294082252214 0.081415011423411 0.373873236566959 + 29 0.113119842969453 0.138948760725180 -0.298569308972759 + 29 -0.260897737432244 0.089202597574077 -0.088205935401365 + 29 0.044225292066988 0.134838964417509 -0.074587308583726 + 29 0.102636568325286 -0.214854113492206 -0.002479765898973 + 29 -0.424022772628377 -0.399254683391752 -0.118388519644166 + 29 -0.202617573102090 0.196777670060278 0.391127677531846 + 29 0.154483478005368 -0.431647619483340 0.234132895475010 + 29 0.283015326848430 -0.160168375342517 0.028309458469724 + 29 -0.361356618998131 -0.199783349619426 -0.458171958340345 + 29 -0.225224370140321 0.117409725862541 -0.228132263891727 + 29 -0.469621737689976 0.125590040836077 0.416672344674154 + 29 0.205515806389881 0.040340026346720 0.098523805586311 + 29 0.388532572581157 0.351470105456462 0.048392207482975 + 29 -0.273461925448102 0.142082991543174 -0.451272324692582 + 29 0.310443746934056 -0.036046312330277 -0.308079082654092 + 29 0.168990002930841 -0.088854819933743 0.195262893801692 + 29 -0.016086640966784 0.325580137573079 0.048532384669129 + 29 -0.435779574461716 0.344507718862925 0.097461177880764 + 29 0.479324966598110 -0.288163360585388 -0.102352920362993 + 29 0.455488091639744 -0.372883708316624 0.016224315031708 + 29 -0.138835878774483 0.188835946522987 0.136917050812725 + 29 0.170949596365010 0.484910979331557 0.421079116290899 + Velocity (bohr/fs) + 29 -0.001509516562729 -0.000812493289892 0.002674855897717 + 29 -0.001628759501664 0.004153954256517 -0.002805644483228 + 29 -0.004074664427716 -0.002523392653333 0.000239986840620 + 29 0.003326861562837 -0.002708651994169 0.003339976293260 + 29 -0.003834906882389 0.001184308403697 -0.004874383683518 + 29 -0.002697238948232 -0.002635140022049 -0.001567716132844 + 29 0.003290241199194 -0.001978348365305 -0.003698078668123 + 29 0.002207641241488 0.000878411769025 -0.003989118099261 + 29 -0.001545071921901 -0.003256805640224 0.000947400815185 + 29 -0.004654557705524 -0.004096751658511 0.004164887491582 + 29 0.004177959020183 0.000340806287780 0.004618448746423 + 29 0.002296395487880 0.003511263382865 0.001471689027764 + 29 0.000733414084743 0.000913697682111 0.003710322936412 + 29 -0.002014925515300 -0.001927131123356 0.003282517406819 + 29 0.004416695201032 0.000684606409435 -0.002388289856130 + 29 -0.003948819091787 -0.004534462014953 0.000247960908529 + 29 -0.000802501991444 0.004115577879234 -0.002160462314877 + 29 -0.002402121806357 -0.003034598020301 -0.001531317197611 + 29 0.001958283991355 -0.000570922239571 0.004091198351010 + 29 -0.002465293059896 -0.000936232983605 0.002382666761248 + 29 -0.001782345355110 -0.001524303371348 0.002446419536292 + 29 0.004580791439220 0.000774757899217 -0.001187606467451 + 29 -0.004697676260785 -0.001900416030032 0.003462888435961 + 29 -0.001159777032368 0.002648607409533 -0.003771423033648 + 29 0.001931784280501 0.004462574214057 0.001943704265168 + 29 0.003645799252511 -0.003293330398229 -0.005043413712297 + 29 0.003350976298244 -0.004011497407702 -0.003321869453769 + 29 -0.003853163266254 0.001903590794789 0.002909504188275 + 29 0.001574761320746 0.000108372946748 0.000393344169209 + 29 0.004422643633594 0.002533591562725 -0.001911953899369 + 29 0.003677594983452 -0.002603919113008 -0.004117860469147 + 29 0.001315174324513 -0.003938456503557 0.001368089294551 + 29 -0.003357709884092 -0.005050468380915 0.004210878899788 + 29 0.000733787553503 -0.002028867815172 0.002789408913104 + 29 0.002311296338916 -0.000622265637959 -0.004546405933877 + 29 -0.000704046964482 0.000809115903677 0.002624521680735 + 29 0.002297083206962 0.003710449353273 -0.002253185393591 + 29 -0.003065041450737 -0.004687122232784 0.003368502487515 + 29 0.002689207399257 0.002936378268423 0.000890652626703 + 29 0.003084182857582 -0.001209608783315 0.003380305529358 + 29 0.003693613890379 0.003167075379890 0.004303384218830 + 29 0.002146419726883 0.000029192641275 0.004485392629709 + 29 -0.002804772252940 0.000987366505543 0.002087183666991 + 29 0.001350944562433 0.001993987706890 0.004400209614502 + 29 0.002887336222936 -0.003274127520951 0.002809304916159 + 29 -0.002410892528018 0.002948041233873 -0.002188023625675 + 29 -0.003628828702782 -0.003251975092596 0.003630926624182 + 29 0.003994993422986 0.000765397242181 0.001143282445586 + 29 -0.003307026230586 0.000902391037492 -0.004119617255466 + 29 -0.000192875615880 -0.001210959386224 0.002766743299412 + 29 -0.001947782898843 0.002253851722471 -0.004086670282600 + 29 -0.004401145006480 0.000207622401258 -0.001400677572354 + 29 0.002271627791772 0.002295621986743 -0.001714526677163 + 29 -0.000991165930490 0.000082332130367 0.000344466414498 + 29 -0.004696732269843 -0.003972576703612 -0.001770196251485 + 29 0.000608841305462 0.003928264317167 0.003434772802582 + 29 0.003328115643256 -0.003087910349380 0.000903551181411 + 29 0.004343076774036 -0.001049627394046 0.002332378576474 + 29 -0.004796665049679 -0.003082962918417 -0.002470627367631 + 29 -0.002909278078567 0.002177423254108 -0.003012854206328 + 29 -0.003795815397489 0.003083892015633 0.004389099576712 + 29 0.002041095963561 -0.000519234307047 -0.002000154734307 + 29 0.002813635682588 0.003676631319689 0.001178473762151 + 29 -0.001477604643639 0.002942615740014 -0.004116067810090 + 29 0.003607817824374 -0.000475590705464 -0.003340633621958 + 29 0.000800687331037 0.001002890168520 0.003455835861643 + 29 -0.001026488963497 0.003605356965124 -0.000870271078538 + 29 -0.003332245413165 0.003314824092707 0.002595802547308 + 29 0.004110447177892 -0.002881521466450 -0.001219027666862 + 29 0.003478483491391 -0.004410889464743 -0.000405276275801 + 29 -0.001163482213541 0.002350027801852 0.002773797598816 + 29 0.000626960075705 0.003110996556432 0.003423883727903 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459040E+06 + 29 0.1661385071E+03 -0.1678540511E+04 0.1899917740E+02 + 29 0.1661652723E+03 -0.1678489004E+04 0.1900024185E+02 + 29 0.1661663725E+03 -0.1678448967E+04 0.1900017918E+02 + 29 0.1661749327E+03 -0.1678405406E+04 0.1900083256E+02 + 29 0.1661887884E+03 -0.1678413211E+04 0.1900069212E+02 + 29 0.1661819866E+03 -0.1678330889E+04 0.1900059310E+02 + 29 0.1661464351E+03 -0.1678556945E+04 0.1900025832E+02 + 29 0.1661455662E+03 -0.1678595139E+04 0.1899856025E+02 + 29 0.1661612942E+03 -0.1678444004E+04 0.1899929732E+02 + 29 0.1661405019E+03 -0.1678716593E+04 0.1899827686E+02 + 29 0.1661907717E+03 -0.1678353151E+04 0.1900156671E+02 + 29 0.1661523828E+03 -0.1678524771E+04 0.1899978006E+02 + 29 0.1661697989E+03 -0.1678361862E+04 0.1900040984E+02 + 29 0.1661676277E+03 -0.1678343854E+04 0.1900052543E+02 + 29 0.1661651328E+03 -0.1678468289E+04 0.1899983009E+02 + 29 0.1661970550E+03 -0.1678362611E+04 0.1900141716E+02 + 29 0.1661748995E+03 -0.1678415960E+04 0.1900031850E+02 + 29 0.1661306921E+03 -0.1678539110E+04 0.1900004913E+02 + 29 0.1661465417E+03 -0.1678570348E+04 0.1899889723E+02 + 29 0.1661822332E+03 -0.1678337849E+04 0.1899970324E+02 + 29 0.1661677926E+03 -0.1678363125E+04 0.1899974594E+02 + 29 0.1661631561E+03 -0.1678554393E+04 0.1899877332E+02 + 29 0.1661300378E+03 -0.1678685639E+04 0.1899882915E+02 + 29 0.1661539444E+03 -0.1678408380E+04 0.1900057052E+02 + 29 0.1661380528E+03 -0.1678688105E+04 0.1899787252E+02 + 29 0.1661781070E+03 -0.1678407718E+04 0.1900091753E+02 + 29 0.1661946222E+03 -0.1678327995E+04 0.1900143906E+02 + 29 0.1661511112E+03 -0.1678580407E+04 0.1899884193E+02 + 29 0.1661664241E+03 -0.1678242861E+04 0.1900087792E+02 + 29 0.1661333051E+03 -0.1678616692E+04 0.1899893128E+02 + 29 0.1661808444E+03 -0.1678403695E+04 0.1900065658E+02 + 29 0.1661386157E+03 -0.1678578519E+04 0.1899924489E+02 + 29 0.1661594021E+03 -0.1678526713E+04 0.1900083538E+02 + 29 0.1661533131E+03 -0.1678375986E+04 0.1900083930E+02 + 29 0.1661614007E+03 -0.1678431034E+04 0.1899989557E+02 + 29 0.1661735253E+03 -0.1678356629E+04 0.1899922280E+02 + 29 0.1661823296E+03 -0.1678456128E+04 0.1899948215E+02 + 29 0.1662166450E+03 -0.1678335992E+04 0.1900151190E+02 + 29 0.1661747717E+03 -0.1678349784E+04 0.1900007477E+02 + 29 0.1661534295E+03 -0.1678405760E+04 0.1900035219E+02 + 29 0.1661528665E+03 -0.1678535508E+04 0.1900085881E+02 + 29 0.1661837726E+03 -0.1678366586E+04 0.1900036992E+02 + 29 0.1661627249E+03 -0.1678437781E+04 0.1899915743E+02 + 29 0.1661831835E+03 -0.1678345888E+04 0.1900098922E+02 + 29 0.1661645298E+03 -0.1678477140E+04 0.1899969488E+02 + 29 0.1661744159E+03 -0.1678387220E+04 0.1900055781E+02 + 29 0.1661530481E+03 -0.1678515991E+04 0.1900029572E+02 + 29 0.1661495535E+03 -0.1678514260E+04 0.1899907513E+02 + 29 0.1662025069E+03 -0.1678249681E+04 0.1900100658E+02 + 29 0.1661622089E+03 -0.1678420236E+04 0.1899928830E+02 + 29 0.1661734991E+03 -0.1678445330E+04 0.1899900623E+02 + 29 0.1661829320E+03 -0.1678302759E+04 0.1900092259E+02 + 29 0.1661546535E+03 -0.1678372297E+04 0.1899985697E+02 + 29 0.1661272217E+03 -0.1678495639E+04 0.1899847478E+02 + 29 0.1661447745E+03 -0.1678524983E+04 0.1900031672E+02 + 29 0.1661723084E+03 -0.1678381313E+04 0.1900083942E+02 + 29 0.1661854071E+03 -0.1678303933E+04 0.1900088898E+02 + 29 0.1661472067E+03 -0.1678475303E+04 0.1899971588E+02 + 29 0.1661454195E+03 -0.1678633628E+04 0.1899947165E+02 + 29 0.1661363516E+03 -0.1678504260E+04 0.1900026755E+02 + 29 0.1661707931E+03 -0.1678482252E+04 0.1900012903E+02 + 29 0.1661531974E+03 -0.1678411021E+04 0.1899898355E+02 + 29 0.1661701753E+03 -0.1678406534E+04 0.1900103228E+02 + 29 0.1661747162E+03 -0.1678482772E+04 0.1899952840E+02 + 29 0.1661501073E+03 -0.1678524061E+04 0.1899974893E+02 + 29 0.1661794061E+03 -0.1678339326E+04 0.1899976435E+02 + 29 0.1661654554E+03 -0.1678309145E+04 0.1900130442E+02 + 29 0.1661648438E+03 -0.1678476066E+04 0.1899973786E+02 + 29 0.1661332197E+03 -0.1678673253E+04 0.1899873198E+02 + 29 0.1661777277E+03 -0.1678380271E+04 0.1900141641E+02 + 29 0.1661773808E+03 -0.1678416438E+04 0.1899917921E+02 + 29 0.1661589366E+03 -0.1678503367E+04 0.1899983258E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1300000000E+02, Etot,Ep,Ek (eV) = -0.3576806037E+06 -0.3576820398E+06 0.1436049967E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1300000000E+02 0.15430E+03 0.30000E+03 0.37256E+03 0.10000E+03 0.48432E+04 + TOTAL MOMENTUM + 0.45639E+00 -0.42778E+00 0.19142E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3878934440E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734053E+03 -0.390484E+00 -0.224538E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.390497E+00 0.734046E+03 -0.273609E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.224558E+00 -0.273601E+00 0.734175E+03 + Pressure Internal(Hartree/bohr^3) + -0.4676574036E-02 0.2487773894E-05 0.1430573793E-05 + 0.2487773894E-05 -0.4676528411E-02 0.1743110036E-05 + 0.1430573793E-05 0.1743110036E-05 -0.4677349807E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998551707711651 0.999213861618971 0.004019462816080 1 1 1 + 29 0.165352275767918 0.170581180357225 0.996196188465452 1 1 1 + 29 0.162847399300211 0.997819006601364 0.250570064867289 1 1 1 + 29 0.003059956728430 0.163962260580425 0.254616723587183 1 1 1 + 29 0.996683812187618 0.001213898764468 0.493223167683409 1 1 1 + 29 0.164057796997522 0.164302982164421 0.497679206184710 1 1 1 + 29 0.169739834907399 0.998252033851059 0.744864145270241 1 1 1 + 29 0.002101282087747 0.167675093349570 0.744515934534393 1 1 1 + 29 0.998531664511043 0.330553885938724 0.000984815406139 1 1 1 + 29 0.162447874827178 0.496291423122708 0.005658658126960 1 1 1 + 29 0.170715903567980 0.333628719851032 0.256006878740318 1 1 1 + 29 0.002145020778648 0.503238076037623 0.251883504003636 1 1 1 + 29 0.000725321031331 0.334225590358011 0.505427523753565 1 1 1 + 29 0.164805790757844 0.498117680524380 0.504156402031388 1 1 1 + 29 0.170499769788666 0.333990090286705 0.746774447072553 1 1 1 + 29 0.996366910821349 0.495803549654495 0.750081124766861 1 1 1 + 29 0.999327505167153 0.670413998043065 0.996947683929267 1 1 1 + 29 0.164382769352237 0.830480114136440 0.997826067412399 1 1 1 + 29 0.168405572684139 0.666069484407585 0.255429231389425 1 1 1 + 29 0.997658521895570 0.832615615256380 0.253123759513598 1 1 1 + 29 0.998285436033746 0.665328596316975 0.503145525364399 1 1 1 + 29 0.170836689325147 0.834183445208136 0.498190868513897 1 1 1 + 29 0.162313247715949 0.665090507455101 0.754661175708845 1 1 1 + 29 0.998895400515453 0.835521978077718 0.745027342269165 1 1 1 + 29 0.335171672730118 0.004116817605258 0.002465642293225 1 1 1 + 29 0.503443565113437 0.163619134991062 0.993186888113453 1 1 1 + 29 0.503154521905472 0.996050074942006 0.245393372025931 1 1 1 + 29 0.329703211876758 0.168611424155139 0.253781228320808 1 1 1 + 29 0.334617491953741 0.999852928039875 0.500733006891435 1 1 1 + 29 0.504095650983863 0.168956172285529 0.497378181623189 1 1 1 + 29 0.503291651901975 0.997607485661820 0.744625041217025 1 1 1 + 29 0.334373877289984 0.163007161922256 0.752189186877197 1 1 1 + 29 0.330148552802891 0.328766267015139 0.005797747212752 1 1 1 + 29 0.500676291451776 0.498206711682501 0.003707359199374 1 1 1 + 29 0.502133372929434 0.332825659519065 0.243973519033872 1 1 1 + 29 0.332671601614311 0.500712400113376 0.253653445666578 1 1 1 + 29 0.335295962244455 0.336893700570847 0.496708536599541 1 1 1 + 29 0.497144299792436 0.495616537519080 0.504846182626622 1 1 1 + 29 0.502598726845880 0.336122389155009 0.750730319766627 1 1 1 + 29 0.336339089519504 0.498944492591429 0.753985196554038 1 1 1 + 29 0.336850245478176 0.669561130246226 0.005691971573255 1 1 1 + 29 0.501948636557510 0.833436625671397 0.006219635461342 1 1 1 + 29 0.497290834387131 0.667634851313602 0.252574588815136 1 1 1 + 29 0.334693813689699 0.835056549955090 0.256131973858442 1 1 1 + 29 0.336035459423783 0.663762007113127 0.503434711863030 1 1 1 + 29 0.497600894690966 0.836173791986731 0.496727482514924 1 1 1 + 29 0.496529294355592 0.663578376424599 0.754879514610512 1 1 1 + 29 0.336898678746933 0.834098029886024 0.751291005506146 1 1 1 + 29 0.663551549520929 0.000820710948387 0.994390344329866 1 1 1 + 29 0.833027792734644 0.165716463923131 0.004022528750340 1 1 1 + 29 0.831791156726165 0.002033307122307 0.244415632867625 1 1 1 + 29 0.662709763908024 0.166918925015232 0.248096367120104 1 1 1 + 29 0.668621072721744 0.002064612140100 0.497721152472447 1 1 1 + 29 0.832592671856576 0.166539631013285 0.500433045764423 1 1 1 + 29 0.828975289835880 0.996271215001560 0.747587772009291 1 1 1 + 29 0.666998429789917 0.170163161899977 0.754876986453297 1 1 1 + 29 0.669615491722185 0.330332378412356 0.001468909914131 1 1 1 + 29 0.837267598713156 0.498967401399762 0.003009815998365 1 1 1 + 29 0.828942095071813 0.330544367569618 0.246239781840302 1 1 1 + 29 0.664004062817777 0.501948020227621 0.245868796546517 1 1 1 + 29 0.663031136079089 0.336057769527593 0.506135634723128 1 1 1 + 29 0.835245924022668 0.499595273595303 0.497598507196675 1 1 1 + 29 0.836058803553147 0.336758913999282 0.751559986776090 1 1 1 + 29 0.665164318749530 0.502624084175168 0.744156433675605 1 1 1 + 29 0.669997870420901 0.666226820580510 0.995332878369233 1 1 1 + 29 0.834162125742105 0.834102580602303 0.004642289166100 1 1 1 + 29 0.832450523382144 0.670005353868597 0.248961212960288 1 1 1 + 29 0.663460256057273 0.836446772683048 0.253429405500351 1 1 1 + 29 0.670588823039719 0.663959528395487 0.498298796833026 1 1 1 + 29 0.836687220690338 0.829266758463787 0.499516878875224 1 1 1 + 29 0.832226477211881 0.668825791021248 0.753699840425450 1 1 1 + 29 0.667356974885079 0.836404286648691 0.754924859885346 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001448292288350 -0.000786138381029 0.004019462816080 1 1 1 + 29 0.165352275767918 0.170581180357225 -0.003803811534548 1 1 1 + 29 0.162847399300211 -0.002180993398637 0.250570064867290 1 1 1 + 29 0.003059956728429 0.163962260580425 0.254616723587184 1 1 1 + 29 -0.003316187812382 0.001213898764468 0.493223167683409 1 1 1 + 29 0.164057796997522 0.164302982164421 0.497679206184710 1 1 1 + 29 0.169739834907398 -0.001747966148940 0.744864145270241 1 1 1 + 29 0.002101282087747 0.167675093349570 0.744515934534392 1 1 1 + 29 -0.001468335488957 0.330553885938724 0.000984815406139 1 1 1 + 29 0.162447874827178 0.496291423122708 0.005658658126960 1 1 1 + 29 0.170715903567980 0.333628719851032 0.256006878740319 1 1 1 + 29 0.002145020778648 0.503238076037623 0.251883504003636 1 1 1 + 29 0.000725321031332 0.334225590358012 0.505427523753565 1 1 1 + 29 0.164805790757845 0.498117680524380 0.504156402031388 1 1 1 + 29 0.170499769788666 0.333990090286705 0.746774447072554 1 1 1 + 29 -0.003633089178650 0.495803549654495 0.750081124766861 1 1 1 + 29 -0.000672494832847 0.670413998043064 -0.003052316070732 1 1 1 + 29 0.164382769352237 0.830480114136440 -0.002173932587602 1 1 1 + 29 0.168405572684139 0.666069484407585 0.255429231389426 1 1 1 + 29 -0.002341478104430 0.832615615256380 0.253123759513597 1 1 1 + 29 -0.001714563966253 0.665328596316976 0.503145525364399 1 1 1 + 29 0.170836689325147 0.834183445208136 0.498190868513897 1 1 1 + 29 0.162313247715948 0.665090507455100 0.754661175708845 1 1 1 + 29 -0.001104599484547 0.835521978077718 0.745027342269166 1 1 1 + 29 0.335171672730118 0.004116817605258 0.002465642293225 1 1 1 + 29 0.503443565113437 0.163619134991061 -0.006813111886547 1 1 1 + 29 0.503154521905472 -0.003949925057994 0.245393372025931 1 1 1 + 29 0.329703211876759 0.168611424155139 0.253781228320808 1 1 1 + 29 0.334617491953741 -0.000147071960125 0.500733006891435 1 1 1 + 29 0.504095650983862 0.168956172285528 0.497378181623189 1 1 1 + 29 0.503291651901975 -0.002392514338180 0.744625041217025 1 1 1 + 29 0.334373877289984 0.163007161922256 0.752189186877198 1 1 1 + 29 0.330148552802891 0.328766267015139 0.005797747212752 1 1 1 + 29 0.500676291451777 0.498206711682501 0.003707359199374 1 1 1 + 29 0.502133372929435 0.332825659519065 0.243973519033872 1 1 1 + 29 0.332671601614311 0.500712400113377 0.253653445666578 1 1 1 + 29 0.335295962244455 0.336893700570847 0.496708536599541 1 1 1 + 29 0.497144299792437 0.495616537519081 0.504846182626622 1 1 1 + 29 0.502598726845879 0.336122389155009 0.750730319766627 1 1 1 + 29 0.336339089519504 0.498944492591429 0.753985196554037 1 1 1 + 29 0.336850245478176 0.669561130246225 0.005691971573255 1 1 1 + 29 0.501948636557510 0.833436625671396 0.006219635461342 1 1 1 + 29 0.497290834387131 0.667634851313602 0.252574588815136 1 1 1 + 29 0.334693813689698 0.835056549955090 0.256131973858442 1 1 1 + 29 0.336035459423783 0.663762007113127 0.503434711863031 1 1 1 + 29 0.497600894690966 0.836173791986731 0.496727482514924 1 1 1 + 29 0.496529294355593 0.663578376424600 0.754879514610512 1 1 1 + 29 0.336898678746933 0.834098029886025 0.751291005506146 1 1 1 + 29 0.663551549520928 0.000820710948387 -0.005609655670133 1 1 1 + 29 0.833027792734644 0.165716463923130 0.004022528750340 1 1 1 + 29 0.831791156726165 0.002033307122307 0.244415632867625 1 1 1 + 29 0.662709763908024 0.166918925015232 0.248096367120104 1 1 1 + 29 0.668621072721744 0.002064612140101 0.497721152472447 1 1 1 + 29 0.832592671856576 0.166539631013285 0.500433045764424 1 1 1 + 29 0.828975289835880 -0.003728784998440 0.747587772009291 1 1 1 + 29 0.666998429789917 0.170163161899977 0.754876986453297 1 1 1 + 29 0.669615491722186 0.330332378412355 0.001468909914130 1 1 1 + 29 0.837267598713156 0.498967401399763 0.003009815998365 1 1 1 + 29 0.828942095071813 0.330544367569617 0.246239781840303 1 1 1 + 29 0.664004062817777 0.501948020227620 0.245868796546517 1 1 1 + 29 0.663031136079090 0.336057769527594 0.506135634723129 1 1 1 + 29 0.835245924022668 0.499595273595303 0.497598507196675 1 1 1 + 29 0.836058803553147 0.336758913999283 0.751559986776090 1 1 1 + 29 0.665164318749530 0.502624084175168 0.744156433675605 1 1 1 + 29 0.669997870420901 0.666226820580510 -0.004667121630767 1 1 1 + 29 0.834162125742105 0.834102580602302 0.004642289166100 1 1 1 + 29 0.832450523382144 0.670005353868598 0.248961212960288 1 1 1 + 29 0.663460256057273 0.836446772683048 0.253429405500351 1 1 1 + 29 0.670588823039719 0.663959528395487 0.498298796833026 1 1 1 + 29 0.836687220690338 0.829266758463786 0.499516878875224 1 1 1 + 29 0.832226477211880 0.668825791021248 0.753699840425450 1 1 1 + 29 0.667356974885079 0.836404286648691 0.754924859885346 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.194400895965868 -0.109223703330569 0.469751305739617 + 29 0.071521459582070 0.466217747817653 -0.187871993636199 + 29 -0.434988904334348 -0.049833148433265 0.199008888842222 + 29 0.291175986438296 -0.477979803061415 0.305009665849770 + 29 -0.075237139576171 0.246034057326854 -0.457523510530336 + 29 -0.372614581932947 -0.147878773158112 -0.258251692272464 + 29 0.332741209303004 -0.085265303506146 -0.344557783039519 + 29 0.261618369535025 0.298847295351536 -0.326904374337714 + 29 -0.178381219528247 -0.035177068695377 -0.162178112654403 + 29 -0.315615657557335 -0.265717670978375 0.285864751105545 + 29 0.599640178352884 0.003824614260622 0.119052796191161 + 29 0.226677032794324 0.296520022987365 0.010383955066291 + 29 0.112914206262032 0.139351738349925 0.546216491855947 + 29 -0.181590281595126 -0.295927315083863 -0.003903334483285 + 29 0.117987970441401 0.093037404441903 -0.156377737792534 + 29 -0.349298642801329 -0.424806231568931 -0.179454931829481 + 29 0.014029420174487 0.314776212081382 -0.240090159513279 + 29 -0.282355082999591 -0.331614040864350 -0.174902735921250 + 29 0.093045697759057 -0.130516047612476 0.185331765439251 + 29 -0.300952206674567 0.081800185376535 0.082909665116638 + 29 -0.239051978465989 -0.049722647119122 0.030038956304654 + 29 0.344071138799630 0.222264969566882 -0.236830078220416 + 29 -0.431140245673315 0.044624408827169 0.210387275134318 + 29 -0.147505563417161 -0.058583158273972 -0.152696186620356 + 29 0.230200079830931 0.386377487371540 -0.001535472067941 + 29 0.411007067254761 -0.306822844730001 -0.306311806355637 + 29 0.363322754128186 -0.640995111130227 -0.307633046513430 + 29 -0.416034578400373 0.383036351498342 0.061313240606954 + 29 -0.054066656465560 -0.275739620434612 0.176854998037191 + 29 0.405858213175957 0.171197050919626 -0.157763887006931 + 29 0.208957556933636 -0.228675939295038 -0.121558404636398 + 29 -0.078765130150486 -0.371793391730077 0.336627108903831 + 29 -0.399693534690978 -0.349606127206353 0.345784760403510 + 29 0.068167779338613 -0.098391031484639 0.134831118629033 + 29 0.209393539697253 0.022391671972573 -0.211848539139393 + 29 -0.076634062562707 0.032150899516352 0.254820631155268 + 29 0.018303031141503 0.480916694215592 -0.331146319889868 + 29 -0.303227451170703 -0.485993337011284 0.438618616003052 + 29 0.366937365839799 0.354946553857275 -0.310504162829345 + 29 0.457196520944961 -0.033637348641773 -0.228713161108310 + 29 0.444557605656799 0.241928254697724 0.175788217359514 + 29 0.155881621025026 0.096017200506989 0.411719486433388 + 29 -0.385148403050434 0.154042600567661 -0.060696889774707 + 29 0.245295648571035 0.045531716003119 0.431302223297939 + 29 0.297966353048400 -0.160682049130220 -0.096375931533812 + 29 -0.406200340744520 0.389686713327725 -0.374605931981617 + 29 -0.451762422693435 -0.375994677945190 0.195313457980362 + 29 0.211063702140606 0.128824328322846 -0.122103409035022 + 29 -0.372029511347471 0.067102614406490 -0.297471895939803 + 29 -0.161784236125373 0.084987952135621 0.391549457751251 + 29 0.116999143598377 0.144181771554644 -0.315121571698423 + 29 -0.275735950976807 0.094233454645387 -0.089879639330526 + 29 0.048209783775954 0.141378030224656 -0.077515057956597 + 29 0.105833692987462 -0.225233936289469 -0.003360256619396 + 29 -0.446851783524428 -0.418453573233828 -0.124516057604652 + 29 -0.212931100577035 0.207939773672669 0.413068266320954 + 29 0.164320536803578 -0.453606416501794 0.243562702930076 + 29 0.296902391707720 -0.168427888045255 0.027830982582443 + 29 -0.378783268437876 -0.210784368674687 -0.480922118354845 + 29 -0.237954287427158 0.124325661268005 -0.239861783092970 + 29 -0.494760575520070 0.132484224805560 0.438711779596491 + 29 0.215953961343390 0.043208814912839 0.102607621342239 + 29 0.409197396346453 0.370512183956055 0.051308518127212 + 29 -0.286786480564674 0.148065944998783 -0.473097514888911 + 29 0.326602241533483 -0.036423258421944 -0.322998510544328 + 29 0.178049565758022 -0.093864614331395 0.206072833491187 + 29 -0.017082251886619 0.343643237540641 0.051117342204918 + 29 -0.460138484862004 0.362604829708778 0.102083958144978 + 29 0.499535768913758 -0.301074455847910 -0.105625568415453 + 29 0.478610216770929 -0.389975979562118 0.015197735280056 + 29 -0.147459762217858 0.198456586420489 0.144693239159046 + 29 0.177693793487461 0.509360988042975 0.440533878012378 + Velocity (bohr/fs) + 29 -0.001389965551182 -0.000746779166084 0.002428567726464 + 29 -0.001577250472640 0.003844453265952 -0.002631394155126 + 29 -0.003777251890406 -0.002399328726197 0.000174780200169 + 29 0.003101720653332 -0.002459048910195 0.003110575103449 + 29 -0.003646217318926 0.001065126115212 -0.004535821983988 + 29 -0.002476902495714 -0.002479039009880 -0.001428382219665 + 29 0.003054916116802 -0.001868272656060 -0.003441907806713 + 29 0.002039013259292 0.000757750633381 -0.003724958683469 + 29 -0.001428242781212 -0.003104725466536 0.000950596843239 + 29 -0.004364113626231 -0.003844302828515 0.003904191245247 + 29 0.003830778809192 0.000324631415121 0.004383846404779 + 29 0.002133544055330 0.003275858225309 0.001404239746306 + 29 0.000670064953277 0.000835429768275 0.003397838028679 + 29 -0.001876973525042 -0.001761881504103 0.003139907609173 + 29 0.004191320087255 0.000629304973409 -0.002241090438501 + 29 -0.003680455103183 -0.004219729836104 0.000286480549667 + 29 -0.000770861053303 0.003849038175766 -0.001999926042443 + 29 -0.002219342155161 -0.002810899885982 -0.001416270083897 + 29 0.001847017257938 -0.000510071926090 0.003861418690797 + 29 -0.002275026998664 -0.000917697074781 0.002255790223797 + 29 -0.001638814608862 -0.001443708515757 0.002331038911039 + 29 0.004285902569787 0.000679793830909 -0.001070763355977 + 29 -0.004373811581767 -0.001829351656546 0.003253935678538 + 29 -0.001068740139267 0.002548738143332 -0.003564748092317 + 29 0.001784128873366 0.004161191322262 0.001859065619461 + 29 0.003373350037738 -0.003065082309616 -0.004738267008117 + 29 0.003104613584669 -0.003660113241471 -0.003092421620107 + 29 -0.003569955360734 0.001715008040520 0.002765119050980 + 29 0.001520783964919 0.000179260622503 0.000327492571986 + 29 0.004117683503887 0.002375876662573 -0.001785245884325 + 29 0.003459307016474 -0.002427520726126 -0.003904407688645 + 29 0.001279384216711 -0.003663784442290 0.001215611737239 + 29 -0.003101274448618 -0.004733960568535 0.003931591926015 + 29 0.000683021855717 -0.001913323297955 0.002630502135502 + 29 0.002152824285585 -0.000600970936651 -0.004289657069471 + 29 -0.000652199257505 0.000764760717709 0.002439820104806 + 29 0.002191367709430 0.003416080066352 -0.002063787334329 + 29 -0.002847744838173 -0.004348844678215 0.003100807769421 + 29 0.002470806278389 0.002710587350944 0.000936724064426 + 29 0.002823755699666 -0.001147261599505 0.003295307086188 + 29 0.003409933341263 0.002962058100710 0.004066870899589 + 29 0.002009770479743 0.000001848876335 0.004176293850605 + 29 -0.002576327411551 0.000901829328298 0.002012338800030 + 29 0.001224326538042 0.001894254786091 0.004089549642739 + 29 0.002679320648266 -0.003086820839990 0.002712840300990 + 29 -0.002193562736870 0.002711887252071 -0.001989319667559 + 29 -0.003345771622268 -0.003006230305959 0.003418087069811 + 29 0.003762157647344 0.000696308553554 0.001126887143131 + 29 -0.003060445794884 0.000844568134422 -0.003857688718363 + 29 -0.000140074944705 -0.001181269079793 0.002538153881089 + 29 -0.001894760318169 0.002115403166488 -0.003821559072469 + 29 -0.004133072542883 0.000172788419785 -0.001314338317539 + 29 0.002159159370560 0.002156314004656 -0.001618086777597 + 29 -0.000977005581714 0.000140479914723 0.000330198197151 + 29 -0.004368811742103 -0.003683834729689 -0.001658576483189 + 29 0.000640484470111 0.003699414850360 0.003171482822278 + 29 0.003137608339105 -0.002828438798268 0.000796944346106 + 29 0.004071474017820 -0.000957544278080 0.002222342186982 + 29 -0.004482712370043 -0.002890316905739 -0.002230638006553 + 29 -0.002716857035759 0.002048130922167 -0.002815220803686 + 29 -0.003494234037078 0.002912603464522 0.004076827069563 + 29 0.001892554142658 -0.000508215461596 -0.001940770669831 + 29 0.002578458953211 0.003414284254788 0.001112866183300 + 29 -0.001334270189762 0.002773014343195 -0.003806073950549 + 29 0.003360403219613 -0.000444590673874 -0.003105759236227 + 29 0.000716919843202 0.000984602893226 0.003248153386948 + 29 -0.000976874216827 0.003353534957596 -0.000846136055562 + 29 -0.003060575541000 0.003070410807641 0.002454105328338 + 29 0.003793053242436 -0.002672627320512 -0.001136450087691 + 29 0.003195050839920 -0.004110645751747 -0.000391934290280 + 29 -0.001072347932653 0.002192750514068 0.002612788629601 + 29 0.000550576826325 0.002835216232013 0.003153013827271 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 + 29 0.1661391154E+03 -0.1678596567E+04 0.1899964503E+02 + 29 0.1661660636E+03 -0.1678466220E+04 0.1900007678E+02 + 29 0.1661671223E+03 -0.1678437331E+04 0.1900016642E+02 + 29 0.1661759939E+03 -0.1678365906E+04 0.1900062049E+02 + 29 0.1661894211E+03 -0.1678330291E+04 0.1900016982E+02 + 29 0.1661846795E+03 -0.1678352285E+04 0.1900089514E+02 + 29 0.1661459149E+03 -0.1678533935E+04 0.1900012340E+02 + 29 0.1661457626E+03 -0.1678607134E+04 0.1899859520E+02 + 29 0.1661638254E+03 -0.1678519161E+04 0.1899986625E+02 + 29 0.1661385180E+03 -0.1678616232E+04 0.1899727072E+02 + 29 0.1661919571E+03 -0.1678270136E+04 0.1900101037E+02 + 29 0.1661533503E+03 -0.1678547832E+04 0.1899997480E+02 + 29 0.1661718497E+03 -0.1678388583E+04 0.1900073113E+02 + 29 0.1661690808E+03 -0.1678374034E+04 0.1900084592E+02 + 29 0.1661656680E+03 -0.1678460391E+04 0.1899975282E+02 + 29 0.1661985844E+03 -0.1678289805E+04 0.1900099531E+02 + 29 0.1661767521E+03 -0.1678425061E+04 0.1900046524E+02 + 29 0.1661305932E+03 -0.1678575652E+04 0.1900039997E+02 + 29 0.1661466804E+03 -0.1678597440E+04 0.1899905137E+02 + 29 0.1661852397E+03 -0.1678400233E+04 0.1900029633E+02 + 29 0.1661700586E+03 -0.1678430464E+04 0.1900035650E+02 + 29 0.1661639389E+03 -0.1678550379E+04 0.1899872170E+02 + 29 0.1661289526E+03 -0.1678655617E+04 0.1899844260E+02 + 29 0.1661548331E+03 -0.1678448582E+04 0.1900095973E+02 + 29 0.1661376558E+03 -0.1678678609E+04 0.1899761014E+02 + 29 0.1661784046E+03 -0.1678309582E+04 0.1900016211E+02 + 29 0.1661961799E+03 -0.1678231176E+04 0.1900078332E+02 + 29 0.1661520472E+03 -0.1678577098E+04 0.1899866993E+02 + 29 0.1661701503E+03 -0.1678366469E+04 0.1900199337E+02 + 29 0.1661320001E+03 -0.1678584668E+04 0.1899854779E+02 + 29 0.1661812735E+03 -0.1678341982E+04 0.1900017181E+02 + 29 0.1661389594E+03 -0.1678603788E+04 0.1899937246E+02 + 29 0.1661580945E+03 -0.1678409183E+04 0.1899988036E+02 + 29 0.1661550421E+03 -0.1678442598E+04 0.1900141216E+02 + 29 0.1661621185E+03 -0.1678429286E+04 0.1899981989E+02 + 29 0.1661767884E+03 -0.1678453152E+04 0.1899996095E+02 + 29 0.1661842554E+03 -0.1678427888E+04 0.1899921865E+02 + 29 0.1662188339E+03 -0.1678225050E+04 0.1900076228E+02 + 29 0.1661775540E+03 -0.1678382882E+04 0.1900029641E+02 + 29 0.1661549302E+03 -0.1678442568E+04 0.1900059828E+02 + 29 0.1661520320E+03 -0.1678469896E+04 0.1900035025E+02 + 29 0.1661859351E+03 -0.1678363204E+04 0.1900037734E+02 + 29 0.1661646981E+03 -0.1678492014E+04 0.1899954082E+02 + 29 0.1661849372E+03 -0.1678325181E+04 0.1900095647E+02 + 29 0.1661652057E+03 -0.1678479883E+04 0.1899968263E+02 + 29 0.1661765648E+03 -0.1678392115E+04 0.1900062777E+02 + 29 0.1661523922E+03 -0.1678438623E+04 0.1899971119E+02 + 29 0.1661504514E+03 -0.1678569640E+04 0.1899944527E+02 + 29 0.1662053754E+03 -0.1678214758E+04 0.1900082586E+02 + 29 0.1661647784E+03 -0.1678490300E+04 0.1899986629E+02 + 29 0.1661747481E+03 -0.1678446023E+04 0.1899896426E+02 + 29 0.1661854332E+03 -0.1678319689E+04 0.1900112877E+02 + 29 0.1661564768E+03 -0.1678434623E+04 0.1900035577E+02 + 29 0.1661289432E+03 -0.1678644350E+04 0.1899960331E+02 + 29 0.1661433419E+03 -0.1678438805E+04 0.1899969970E+02 + 29 0.1661733698E+03 -0.1678355888E+04 0.1900071048E+02 + 29 0.1661875515E+03 -0.1678287257E+04 0.1900085937E+02 + 29 0.1661471727E+03 -0.1678483973E+04 0.1899979102E+02 + 29 0.1661443043E+03 -0.1678562954E+04 0.1899885306E+02 + 29 0.1661362017E+03 -0.1678524466E+04 0.1900043646E+02 + 29 0.1661706580E+03 -0.1678384945E+04 0.1899938805E+02 + 29 0.1661553099E+03 -0.1678513745E+04 0.1899979820E+02 + 29 0.1661710463E+03 -0.1678380960E+04 0.1900097517E+02 + 29 0.1661759587E+03 -0.1678455335E+04 0.1899928684E+02 + 29 0.1661500751E+03 -0.1678513686E+04 0.1899968216E+02 + 29 0.1661820048E+03 -0.1678394916E+04 0.1900028371E+02 + 29 0.1661670303E+03 -0.1678338729E+04 0.1900175707E+02 + 29 0.1661654435E+03 -0.1678442211E+04 0.1899946150E+02 + 29 0.1661327285E+03 -0.1678657673E+04 0.1899848357E+02 + 29 0.1661785318E+03 -0.1678318288E+04 0.1900110961E+02 + 29 0.1661797334E+03 -0.1678462354E+04 0.1899956420E+02 + 29 0.1661600491E+03 -0.1678484388E+04 0.1899969014E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1400000000E+02, Etot,Ep,Ek (eV) = -0.3576807080E+06 -0.3576819674E+06 0.1259407830E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1400000000E+02 0.13532E+03 0.30000E+03 0.35561E+03 0.10000E+03 0.49786E+04 + TOTAL MOMENTUM + 0.43878E+00 -0.41107E+00 0.18416E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3201725237E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733789E+03 -0.415504E+00 -0.217761E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.415493E+00 0.733788E+03 -0.275728E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.217768E+00 -0.275750E+00 0.733929E+03 + Pressure Internal(Hartree/bohr^3) + -0.4674894617E-02 0.2647097991E-05 0.1387354623E-05 + 0.2647097991E-05 -0.4674888696E-02 0.1756704687E-05 + 0.1387354623E-05 0.1756704687E-05 -0.4675784347E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998486673836439 0.999178954621969 0.004188541349013 1 1 1 + 29 0.165276437834027 0.170761554529725 0.996009623058812 1 1 1 + 29 0.162670016802245 0.997704749745655 0.250580501504176 1 1 1 + 29 0.003206077135607 0.163848143111916 0.254836393595963 1 1 1 + 29 0.996510174622029 0.001263055706935 0.492902979948025 1 1 1 + 29 0.163942090436481 0.164185603065452 0.497579572183650 1 1 1 + 29 0.169883429209472 0.998163390750384 0.744621150413184 1 1 1 + 29 0.002196848315208 0.167709199286961 0.744252474537459 1 1 1 + 29 0.998464690357615 0.330405833047774 0.001054623969160 1 1 1 + 29 0.162241626397095 0.496109655012426 0.005935390005105 1 1 1 + 29 0.170894692198222 0.333644199300614 0.256319725618511 1 1 1 + 29 0.002245346490407 0.503392476865242 0.251984006442651 1 1 1 + 29 0.000756537947091 0.334264521254839 0.505665247258951 1 1 1 + 29 0.164717405188815 0.498035591385097 0.504381411755153 1 1 1 + 29 0.170699145702620 0.334019499184277 0.746615516104969 1 1 1 + 29 0.996193553052811 0.495604960825477 0.750103531675340 1 1 1 + 29 0.999290586576531 0.670595649511326 0.996806909454437 1 1 1 + 29 0.164278734539005 0.830348167510824 0.997726427542553 1 1 1 + 29 0.168493146139925 0.666046032640353 0.255703952498487 1 1 1 + 29 0.997551957228244 0.832571209380284 0.253284513802969 1 1 1 + 29 0.998208827791162 0.665259984350568 0.503312225290902 1 1 1 + 29 0.171039003115282 0.834214362669512 0.498116632723797 1 1 1 + 29 0.162107343360839 0.665002815746717 0.754892109100826 1 1 1 + 29 0.998845382416031 0.835644129175303 0.744773534988810 1 1 1 + 29 0.335255283837168 0.004312878859468 0.002598857140943 1 1 1 + 29 0.503601822632621 0.163474873974596 0.992850610517499 1 1 1 + 29 0.503300276322880 0.995879727229386 0.245175030180863 1 1 1 + 29 0.329535598542215 0.168690665630236 0.253978701495201 1 1 1 + 29 0.334690510760898 0.999863417418500 0.500754617320645 1 1 1 + 29 0.504289497931961 0.169068460833594 0.497251925638893 1 1 1 + 29 0.503455427148982 0.997493131980858 0.744346571536369 1 1 1 + 29 0.334435538117927 0.162834757632452 0.752272754702670 1 1 1 + 29 0.330003212045200 0.328542590197307 0.006075814206529 1 1 1 + 29 0.500708439954742 0.498116008440611 0.003894416680336 1 1 1 + 29 0.502234740350262 0.332796797375402 0.243668393359491 1 1 1 + 29 0.332640984531265 0.500748704603774 0.253825583362352 1 1 1 + 29 0.335400506078639 0.337053510571941 0.496564141046877 1 1 1 + 29 0.497010394880271 0.495412209041519 0.505063752305286 1 1 1 + 29 0.502714181891358 0.336249381252905 0.750800689155462 1 1 1 + 29 0.336470772620766 0.498889928148952 0.754223696879876 1 1 1 + 29 0.337010015960537 0.669700923754298 0.005981513006023 1 1 1 + 29 0.502043544893137 0.833436043001802 0.006514543771687 1 1 1 + 29 0.497170466335054 0.667676851155658 0.252719405557045 1 1 1 + 29 0.334750580077460 0.835146711768821 0.256420461829737 1 1 1 + 29 0.336161356238379 0.663615686492256 0.503630092289830 1 1 1 + 29 0.497498956692666 0.836300603405780 0.496588877991506 1 1 1 + 29 0.496372638937071 0.663437409885313 0.755122367165395 1 1 1 + 29 0.337076905082740 0.834130389157812 0.751373024884586 1 1 1 + 29 0.663407965643437 0.000860583231007 0.994117065943856 1 1 1 + 29 0.833022232558780 0.165659446126174 0.004200278665497 1 1 1 + 29 0.831699834976325 0.002133342814539 0.244145128114354 1 1 1 + 29 0.662514272581871 0.166926519820672 0.248003139249910 1 1 1 + 29 0.668723869116338 0.002166621551252 0.497606031955896 1 1 1 + 29 0.832545265131341 0.166547915071632 0.500456739102223 1 1 1 + 29 0.828769734095026 0.996098179068170 0.747470243151849 1 1 1 + 29 0.667030510833666 0.170338413126205 0.755099887698381 1 1 1 + 29 0.669764212806236 0.330200446532456 0.001523456485258 1 1 1 + 29 0.837459999841825 0.498922840832653 0.003168751141940 1 1 1 + 29 0.828730623139766 0.330407783176443 0.246085001715437 1 1 1 + 29 0.663875953686496 0.502044981385936 0.245669605254961 1 1 1 + 29 0.662867689758830 0.336195965621742 0.506423133476058 1 1 1 + 29 0.835334813669075 0.499570696488562 0.497458378866923 1 1 1 + 29 0.836179105361503 0.336919409745234 0.751639183836245 1 1 1 + 29 0.665102590794001 0.502755503840118 0.743888694341907 1 1 1 + 29 0.670156099362170 0.666205839022955 0.995113741971762 1 1 1 + 29 0.834195125529041 0.834150266575146 0.004872853492061 1 1 1 + 29 0.832403981885994 0.670163135659069 0.248900052990390 1 1 1 + 29 0.663317281700630 0.836590898405229 0.253604167725942 1 1 1 + 29 0.670766509234094 0.663833973010799 0.498218479391064 1 1 1 + 29 0.836836489241537 0.829073136689980 0.499488638172891 1 1 1 + 29 0.832176286464398 0.668929141966697 0.753885525388263 1 1 1 + 29 0.667382031703556 0.836536152634992 0.755146149959219 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001513326163562 -0.000821045378031 0.004188541349013 1 1 1 + 29 0.165276437834027 0.170761554529725 -0.003990376941188 1 1 1 + 29 0.162670016802245 -0.002295250254345 0.250580501504176 1 1 1 + 29 0.003206077135607 0.163848143111916 0.254836393595963 1 1 1 + 29 -0.003489825377971 0.001263055706935 0.492902979948025 1 1 1 + 29 0.163942090436480 0.164185603065453 0.497579572183651 1 1 1 + 29 0.169883429209472 -0.001836609249616 0.744621150413184 1 1 1 + 29 0.002196848315208 0.167709199286961 0.744252474537458 1 1 1 + 29 -0.001535309642385 0.330405833047774 0.001054623969160 1 1 1 + 29 0.162241626397095 0.496109655012426 0.005935390005105 1 1 1 + 29 0.170894692198221 0.333644199300614 0.256319725618512 1 1 1 + 29 0.002245346490407 0.503392476865241 0.251984006442651 1 1 1 + 29 0.000756537947091 0.334264521254839 0.505665247258951 1 1 1 + 29 0.164717405188815 0.498035591385097 0.504381411755154 1 1 1 + 29 0.170699145702620 0.334019499184277 0.746615516104969 1 1 1 + 29 -0.003806446947189 0.495604960825477 0.750103531675340 1 1 1 + 29 -0.000709413423469 0.670595649511326 -0.003193090545563 1 1 1 + 29 0.164278734539005 0.830348167510825 -0.002273572457447 1 1 1 + 29 0.168493146139925 0.666046032640353 0.255703952498487 1 1 1 + 29 -0.002448042771756 0.832571209380284 0.253284513802969 1 1 1 + 29 -0.001791172208837 0.665259984350568 0.503312225290902 1 1 1 + 29 0.171039003115282 0.834214362669511 0.498116632723797 1 1 1 + 29 0.162107343360839 0.665002815746716 0.754892109100827 1 1 1 + 29 -0.001154617583968 0.835644129175303 0.744773534988810 1 1 1 + 29 0.335255283837168 0.004312878859468 0.002598857140943 1 1 1 + 29 0.503601822632621 0.163474873974596 -0.007149389482501 1 1 1 + 29 0.503300276322880 -0.004120272770614 0.245175030180863 1 1 1 + 29 0.329535598542215 0.168690665630236 0.253978701495201 1 1 1 + 29 0.334690510760898 -0.000136582581500 0.500754617320645 1 1 1 + 29 0.504289497931961 0.169068460833594 0.497251925638893 1 1 1 + 29 0.503455427148982 -0.002506868019142 0.744346571536369 1 1 1 + 29 0.334435538117926 0.162834757632452 0.752272754702671 1 1 1 + 29 0.330003212045200 0.328542590197307 0.006075814206529 1 1 1 + 29 0.500708439954743 0.498116008440611 0.003894416680336 1 1 1 + 29 0.502234740350262 0.332796797375402 0.243668393359491 1 1 1 + 29 0.332640984531265 0.500748704603775 0.253825583362352 1 1 1 + 29 0.335400506078640 0.337053510571941 0.496564141046877 1 1 1 + 29 0.497010394880272 0.495412209041519 0.505063752305286 1 1 1 + 29 0.502714181891358 0.336249381252905 0.750800689155462 1 1 1 + 29 0.336470772620766 0.498889928148952 0.754223696879875 1 1 1 + 29 0.337010015960537 0.669700923754298 0.005981513006023 1 1 1 + 29 0.502043544893136 0.833436043001802 0.006514543771687 1 1 1 + 29 0.497170466335054 0.667676851155658 0.252719405557044 1 1 1 + 29 0.334750580077460 0.835146711768821 0.256420461829737 1 1 1 + 29 0.336161356238379 0.663615686492255 0.503630092289831 1 1 1 + 29 0.497498956692666 0.836300603405781 0.496588877991505 1 1 1 + 29 0.496372638937072 0.663437409885313 0.755122367165395 1 1 1 + 29 0.337076905082739 0.834130389157812 0.751373024884586 1 1 1 + 29 0.663407965643437 0.000860583231007 -0.005882934056143 1 1 1 + 29 0.833022232558780 0.165659446126173 0.004200278665497 1 1 1 + 29 0.831699834976325 0.002133342814539 0.244145128114354 1 1 1 + 29 0.662514272581871 0.166926519820672 0.248003139249910 1 1 1 + 29 0.668723869116339 0.002166621551252 0.497606031955896 1 1 1 + 29 0.832545265131341 0.166547915071632 0.500456739102223 1 1 1 + 29 0.828769734095026 -0.003901820931830 0.747470243151849 1 1 1 + 29 0.667030510833666 0.170338413126205 0.755099887698381 1 1 1 + 29 0.669764212806236 0.330200446532455 0.001523456485258 1 1 1 + 29 0.837459999841825 0.498922840832653 0.003168751141940 1 1 1 + 29 0.828730623139765 0.330407783176443 0.246085001715437 1 1 1 + 29 0.663875953686496 0.502044981385935 0.245669605254961 1 1 1 + 29 0.662867689758830 0.336195965621742 0.506423133476058 1 1 1 + 29 0.835334813669075 0.499570696488562 0.497458378866923 1 1 1 + 29 0.836179105361503 0.336919409745235 0.751639183836245 1 1 1 + 29 0.665102590794001 0.502755503840118 0.743888694341907 1 1 1 + 29 0.670156099362170 0.666205839022954 -0.004886258028238 1 1 1 + 29 0.834195125529041 0.834150266575146 0.004872853492062 1 1 1 + 29 0.832403981885994 0.670163135659069 0.248900052990390 1 1 1 + 29 0.663317281700630 0.836590898405229 0.253604167725942 1 1 1 + 29 0.670766509234093 0.663833973010800 0.498218479391064 1 1 1 + 29 0.836836489241537 0.829073136689980 0.499488638172891 1 1 1 + 29 0.832176286464397 0.668929141966697 0.753885525388263 1 1 1 + 29 0.667382031703556 0.836536152634992 0.755146149959219 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.202529148122960 -0.112093172135927 0.487458699405028 + 29 0.073270910957228 0.488004294624082 -0.197003894461045 + 29 -0.454580049232117 -0.050267761349118 0.205271222566157 + 29 0.304494985252302 -0.498308928300694 0.320721230401283 + 29 -0.078379709129806 0.255211848889176 -0.478145598399682 + 29 -0.387799525105025 -0.153439508224730 -0.270449466401370 + 29 0.346029379820475 -0.090317291044268 -0.359989280981067 + 29 0.272165365926781 0.309350974638750 -0.341759392093126 + 29 -0.183712102050989 -0.039096033060498 -0.168777510806418 + 29 -0.328984378044815 -0.275268084447249 0.297760956635509 + 29 0.625794881465481 0.002942506249129 0.124815344215040 + 29 0.235117651621980 0.306967176315010 0.010615565970066 + 29 0.115966439137924 0.146298326779680 0.568700212278774 + 29 -0.190847398682189 -0.308983238322019 -0.001646000973160 + 29 0.124705132401895 0.097503846822554 -0.163826415298581 + 29 -0.366405154035773 -0.445428022447678 -0.188090173513909 + 29 0.015786332470911 0.331464773503978 -0.252073010974643 + 29 -0.292008435859820 -0.346199203001591 -0.182133752269866 + 29 0.098314349619425 -0.135091377097043 0.193441923376256 + 29 -0.315857901685719 0.084490514119912 0.089121980404187 + 29 -0.248841649200755 -0.051929236252942 0.031433865287713 + 29 0.359605328032862 0.230902906641266 -0.248605805670502 + 29 -0.448572252297221 0.048108005038149 0.220555132410017 + 29 -0.155622611026670 -0.058780380343206 -0.162763886393167 + 29 0.239149246140450 0.402195724395705 -0.000134066567125 + 29 0.430238984573406 -0.323893261277184 -0.319875817173995 + 29 0.379160849863153 -0.669764540807886 -0.322689193973135 + 29 -0.431399951878201 0.399838177392742 0.063140206993476 + 29 -0.055686533980226 -0.286648657944734 0.182872521896607 + 29 0.425131557183082 0.179235415325979 -0.166769092653545 + 29 0.220524043804704 -0.240972066363739 -0.130294219790483 + 29 -0.079234222998392 -0.388845388754402 0.348827874287325 + 29 -0.416064580294560 -0.365468665638906 0.359946114359390 + 29 0.072110641880055 -0.105766944805772 0.143021447473253 + 29 0.219462194238585 0.021081654973897 -0.225674296342319 + 29 -0.079697329496840 0.033894238726926 0.268450990003619 + 29 0.019177499919848 0.500194754490604 -0.345719831053237 + 29 -0.316220771498011 -0.509092496908016 0.457149261560403 + 29 0.379954458224948 0.371683778889652 -0.322320707105796 + 29 0.477379846093198 -0.035877992283749 -0.235686250161338 + 29 0.462269999734914 0.250254821828220 0.183394861627388 + 29 0.163730410511753 0.098426018736289 0.432094231050762 + 29 -0.401032893172791 0.160403635751019 -0.063615477169487 + 29 0.254462513315524 0.049504597206562 0.451063165723773 + 29 0.310993709147084 -0.171264333077902 -0.098559052915482 + 29 -0.422635205925170 0.404883978700000 -0.389266410642733 + 29 -0.469666468992099 -0.390058782093995 0.201289549006653 + 29 0.221726681572343 0.133211141135213 -0.126255871679228 + 29 -0.391494242742704 0.070842328732654 -0.312461943761505 + 29 -0.167195366069249 0.087592254711645 0.408579920564887 + 29 0.118752328100169 0.151479040689769 -0.331647944028836 + 29 -0.291971076432887 0.100839800209080 -0.092942569176328 + 29 0.054026692289471 0.147552378501041 -0.080855610647511 + 29 0.108418827632286 -0.233798574776872 -0.003642355740342 + 29 -0.467122941852239 -0.436145818328457 -0.129173837757698 + 29 -0.222437541187900 0.220165512610627 0.435607224416630 + 29 0.174726173881110 -0.474472531276261 0.253477336100620 + 29 0.310321004032587 -0.175541491703440 0.026810414662576 + 29 -0.394152813045382 -0.221802744525492 -0.501473714994088 + 29 -0.251236817391831 0.131204529834686 -0.251566246981277 + 29 -0.518161671163255 0.139569981539124 0.458212913351005 + 29 0.226216533050442 0.046030979794398 0.105088847053445 + 29 0.429092684561673 0.390236589980806 0.053353359821113 + 29 -0.298606324187667 0.153537778918118 -0.494281443373818 + 29 0.342568117080044 -0.036986741495252 -0.336056010261370 + 29 0.185793927813266 -0.096632206097892 0.218487976018552 + 29 -0.018734751812878 0.362510692023913 0.051787851115611 + 29 -0.483874138872949 0.381056641231410 0.107550400668251 + 29 0.518468534249334 -0.313574230985764 -0.106428098854400 + 29 0.501448213994108 -0.409481717790876 0.014000788519613 + 29 -0.154181981425326 0.207438945328831 0.153407055821966 + 29 0.183117198410535 0.531745796077252 0.460374751062196 + Velocity (bohr/fs) + 29 -0.001281213860397 -0.000687216361233 0.002201445279579 + 29 -0.001537611196787 0.003563874970015 -0.002477100860632 + 29 -0.003508329596966 -0.002293943407515 0.000111233547923 + 29 0.002899864727207 -0.002228081584222 0.002904151794735 + 29 -0.003485854683119 0.000954054196599 -0.004231547206208 + 29 -0.002275636754688 -0.002342302445653 -0.001299624023136 + 29 0.002843146210096 -0.001772471885336 -0.003211784712381 + 29 0.001886304434519 0.000643322913997 -0.003489115127319 + 29 -0.001322937307652 -0.002976133704302 0.000961002117083 + 29 -0.004107335950458 -0.003621886726461 0.003673495409355 + 29 0.003512551903507 0.000311326386075 0.004182714544345 + 29 0.001987369526051 0.003066276118949 0.001347851176590 + 29 0.000612356746908 0.000763439809629 0.003111638814600 + 29 -0.001753137435652 -0.001609707942679 0.003021210864040 + 29 0.003997679481238 0.000578543402490 -0.002110750251218 + 29 -0.003439684828330 -0.003936691712143 0.000327305736339 + 29 -0.000745724844317 0.003611628878963 -0.001854561975111 + 29 -0.002054060609794 -0.002608549857705 -0.001312131856938 + 29 0.001749804856959 -0.000453282957415 0.003661180089059 + 29 -0.002101652883857 -0.000906180246396 0.002145743626010 + 29 -0.001507792190014 -0.001374467562057 0.002233688404351 + 29 0.004023786857330 0.000590150548343 -0.000961701943248 + 29 -0.004083576526350 -0.001772792974823 0.003069470704285 + 29 -0.000985412638458 0.002468272275067 -0.003384708597362 + 29 0.001650186867518 0.003891873167560 0.001788560622336 + 29 0.003126597439330 -0.002859688473763 -0.004469843546406 + 29 0.002881986023343 -0.003336372304783 -0.002886042916897 + 29 -0.003314850733755 0.001539572463748 0.002642387681871 + 29 0.001478362105729 0.000251586766217 0.000264405080068 + 29 0.003844051420906 0.002236153520548 -0.001671641984286 + 29 0.003267232970818 -0.002269054756667 -0.003720395429242 + 29 0.001252937828145 -0.003417324620578 0.001072889124224 + 29 -0.002868461717792 -0.004453191509881 0.003682669086786 + 29 0.000637289982973 -0.001811786756562 0.002491304622902 + 29 0.002010551753648 -0.000584221363617 -0.004064855405991 + 29 -0.000605381024592 0.000726365730968 0.002273339451876 + 29 0.002102708415955 0.003148017690848 -0.001889999236279 + 29 -0.002652206763023 -0.004043322675508 0.002856752688131 + 29 0.002271675554059 0.002505184117221 0.000990140536775 + 29 0.002584781143005 -0.001093823561358 0.003235273069669 + 29 0.003152559132645 0.002780080807335 0.003861571632144 + 29 0.001888315661127 -0.000025586282706 0.003898626797085 + 29 -0.002367652093950 0.000823260171185 0.001953261589061 + 29 0.001107406204749 0.001808800974985 0.003809757785675 + 29 0.002491667383723 -0.002922646935441 0.002637047077670 + 29 -0.001993449221315 0.002496873024678 -0.001806120419886 + 29 -0.003088783953698 -0.002784029276959 0.003232208640705 + 29 0.003558094067201 0.000632935725802 0.001118960204435 + 29 -0.002836537809378 0.000793017607658 -0.003625059913091 + 29 -0.000088446229646 -0.001160608129204 0.002328968146012 + 29 -0.001855840418176 0.001993299636620 -0.003585121010413 + 29 -0.003895907766820 0.000138760112646 -0.001238596635592 + 29 0.002062612273142 0.002033600959941 -0.001534228223795 + 29 -0.000969981852032 0.000199736027712 0.000318619216577 + 29 -0.004073945070899 -0.003423388498009 -0.001559762568282 + 29 0.000677384419085 0.003498398071743 0.002931365968141 + 29 0.002970502642706 -0.002590200452343 0.000696669015365 + 29 0.003831091845201 -0.000872700176513 0.002130089152381 + 29 -0.004203360583813 -0.002719456650712 -0.002007502546047 + 29 -0.002544631046835 0.001934234942089 -0.002638937128671 + 29 -0.003218720930875 0.002763487642655 0.003795470331912 + 29 0.001758311399383 -0.000501436265954 -0.001896151715948 + 29 0.002362369040545 0.003177302772428 0.001055790618176 + 29 -0.001201114630849 0.002625051448877 -0.003525104411666 + 29 0.003138360196514 -0.000417342102066 -0.002894829404827 + 29 0.000638434859358 0.000973946836618 0.003064806545661 + 29 -0.000934662156590 0.003126548428655 -0.000828421713468 + 29 -0.002811261665614 0.002848918942048 0.002331220585936 + 29 0.003505454442741 -0.002484428162215 -0.001063363427857 + 29 0.002935547120690 -0.003841719105145 -0.000381129891333 + 29 -0.000989092342050 0.002052190020401 0.002471415592332 + 29 0.000478848195622 0.002580813115841 0.002906248755510 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459064E+06 + 29 0.1661394434E+03 -0.1678633940E+04 0.1899996103E+02 + 29 0.1661668345E+03 -0.1678452182E+04 0.1899998824E+02 + 29 0.1661678915E+03 -0.1678437240E+04 0.1900022621E+02 + 29 0.1661770245E+03 -0.1678332503E+04 0.1900044375E+02 + 29 0.1661908311E+03 -0.1678287562E+04 0.1899988218E+02 + 29 0.1661871268E+03 -0.1678372650E+04 0.1900114035E+02 + 29 0.1661457605E+03 -0.1678528229E+04 0.1900010844E+02 + 29 0.1661461330E+03 -0.1678624495E+04 0.1899864496E+02 + 29 0.1661656437E+03 -0.1678572390E+04 0.1900022695E+02 + 29 0.1661375267E+03 -0.1678560211E+04 0.1899659180E+02 + 29 0.1661932793E+03 -0.1678205810E+04 0.1900059634E+02 + 29 0.1661540459E+03 -0.1678553298E+04 0.1900004992E+02 + 29 0.1661735206E+03 -0.1678405776E+04 0.1900095917E+02 + 29 0.1661703533E+03 -0.1678395337E+04 0.1900108469E+02 + 29 0.1661660838E+03 -0.1678453611E+04 0.1899967350E+02 + 29 0.1662007702E+03 -0.1678253950E+04 0.1900078340E+02 + 29 0.1661782723E+03 -0.1678418580E+04 0.1900050477E+02 + 29 0.1661306961E+03 -0.1678611983E+04 0.1900072941E+02 + 29 0.1661465728E+03 -0.1678607955E+04 0.1899910390E+02 + 29 0.1661876267E+03 -0.1678437653E+04 0.1900067520E+02 + 29 0.1661716418E+03 -0.1678463210E+04 0.1900069381E+02 + 29 0.1661649005E+03 -0.1678551880E+04 0.1899870630E+02 + 29 0.1661282387E+03 -0.1678638364E+04 0.1899818181E+02 + 29 0.1661550348E+03 -0.1678456219E+04 0.1900111654E+02 + 29 0.1661376030E+03 -0.1678688267E+04 0.1899747390E+02 + 29 0.1661788744E+03 -0.1678229335E+04 0.1899952387E+02 + 29 0.1661981366E+03 -0.1678165562E+04 0.1900032836E+02 + 29 0.1661527900E+03 -0.1678573891E+04 0.1899848756E+02 + 29 0.1661728130E+03 -0.1678448487E+04 0.1900272234E+02 + 29 0.1661310508E+03 -0.1678574107E+04 0.1899830539E+02 + 29 0.1661819781E+03 -0.1678299679E+04 0.1899983383E+02 + 29 0.1661392353E+03 -0.1678632280E+04 0.1899947737E+02 + 29 0.1661573628E+03 -0.1678320144E+04 0.1899912108E+02 + 29 0.1661563027E+03 -0.1678487411E+04 0.1900178874E+02 + 29 0.1661628353E+03 -0.1678434985E+04 0.1899977870E+02 + 29 0.1661789749E+03 -0.1678507275E+04 0.1900036291E+02 + 29 0.1661866214E+03 -0.1678429380E+04 0.1899913370E+02 + 29 0.1662215675E+03 -0.1678153132E+04 0.1900025835E+02 + 29 0.1661799399E+03 -0.1678416344E+04 0.1900048373E+02 + 29 0.1661559834E+03 -0.1678465961E+04 0.1900074817E+02 + 29 0.1661515713E+03 -0.1678419347E+04 0.1899998636E+02 + 29 0.1661878441E+03 -0.1678359018E+04 0.1900037454E+02 + 29 0.1661660344E+03 -0.1678518141E+04 0.1899972375E+02 + 29 0.1661868439E+03 -0.1678316562E+04 0.1900098946E+02 + 29 0.1661658041E+03 -0.1678480082E+04 0.1899964556E+02 + 29 0.1661786541E+03 -0.1678399840E+04 0.1900071610E+02 + 29 0.1661523985E+03 -0.1678395821E+04 0.1899937016E+02 + 29 0.1661508706E+03 -0.1678605084E+04 0.1899965307E+02 + 29 0.1662082179E+03 -0.1678192481E+04 0.1900073788E+02 + 29 0.1661668267E+03 -0.1678544380E+04 0.1900028896E+02 + 29 0.1661760089E+03 -0.1678449273E+04 0.1899893169E+02 + 29 0.1661875763E+03 -0.1678333323E+04 0.1900128548E+02 + 29 0.1661578682E+03 -0.1678481829E+04 0.1900069041E+02 + 29 0.1661295381E+03 -0.1678741035E+04 0.1900026743E+02 + 29 0.1661428521E+03 -0.1678394058E+04 0.1899934400E+02 + 29 0.1661745310E+03 -0.1678343221E+04 0.1900066057E+02 + 29 0.1661897880E+03 -0.1678282068E+04 0.1900090244E+02 + 29 0.1661470133E+03 -0.1678488571E+04 0.1899981808E+02 + 29 0.1661441753E+03 -0.1678532648E+04 0.1899850838E+02 + 29 0.1661358308E+03 -0.1678536066E+04 0.1900052451E+02 + 29 0.1661712222E+03 -0.1678328928E+04 0.1899889100E+02 + 29 0.1661567006E+03 -0.1678585183E+04 0.1900032168E+02 + 29 0.1661720941E+03 -0.1678373717E+04 0.1900101463E+02 + 29 0.1661775280E+03 -0.1678450519E+04 0.1899916889E+02 + 29 0.1661501255E+03 -0.1678504211E+04 0.1899962058E+02 + 29 0.1661841303E+03 -0.1678428702E+04 0.1900061294E+02 + 29 0.1661684331E+03 -0.1678359269E+04 0.1900210810E+02 + 29 0.1661662315E+03 -0.1678417125E+04 0.1899925850E+02 + 29 0.1661322851E+03 -0.1678643890E+04 0.1899827203E+02 + 29 0.1661797377E+03 -0.1678276446E+04 0.1900093584E+02 + 29 0.1661816930E+03 -0.1678492619E+04 0.1899981329E+02 + 29 0.1661612511E+03 -0.1678474310E+04 0.1899962264E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1500000000E+02, Etot,Ep,Ek (eV) = -0.3576807846E+06 -0.3576818983E+06 0.1113727417E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1500000000E+02 0.11967E+03 0.30000E+03 0.33988E+03 0.10000E+03 0.50982E+04 + TOTAL MOMENTUM + 0.42468E+00 -0.39772E+00 0.17838E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2460144604E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733599E+03 -0.429921E+00 -0.207149E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.429931E+00 0.733620E+03 -0.270935E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.207160E+00 -0.270937E+00 0.733770E+03 + Pressure Internal(Hartree/bohr^3) + -0.4673682335E-02 0.2739011804E-05 0.1319759170E-05 + 0.2739011804E-05 -0.4673814739E-02 0.1726105224E-05 + 0.1319759170E-05 0.1726105224E-05 -0.4674768062E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998426680022741 0.999146799377388 0.004341705991955 1 1 1 + 29 0.165202227458017 0.170928962304358 0.995833595374588 1 1 1 + 29 0.162505037767138 0.997595151356275 0.250586347012514 1 1 1 + 29 0.003342941010913 0.163744832483690 0.255041827543316 1 1 1 + 29 0.996343643876632 0.001307000466675 0.492603762230436 1 1 1 + 29 0.163835728213355 0.164074407786202 0.497488969808388 1 1 1 + 29 0.170017284294162 0.998079066581246 0.744394010620271 1 1 1 + 29 0.002285357745462 0.167737872234224 0.744005204810584 1 1 1 + 29 0.998402565225389 0.330263458922255 0.001125484982214 1 1 1 + 29 0.162047059056031 0.495937980078656 0.006196377069262 1 1 1 + 29 0.171058677136269 0.333659100741960 0.256619136165497 1 1 1 + 29 0.002338958907583 0.503537299632184 0.252080799774637 1 1 1 + 29 0.000785078072073 0.334300090890646 0.505882999246457 1 1 1 + 29 0.164634710246858 0.497960596629089 0.504598640860964 1 1 1 + 29 0.170889884696090 0.334046547640768 0.746465479654312 1 1 1 + 29 0.996031248011294 0.495419386259194 0.750129035128721 1 1 1 + 29 0.999254733355413 0.670766440071591 0.996676216840687 1 1 1 + 29 0.164182323151286 0.830225557914255 0.997634000164274 1 1 1 + 29 0.168576327984304 0.666025250636519 0.255965147639668 1 1 1 + 29 0.997453431386420 0.832527185349833 0.253437849192352 1 1 1 + 29 0.998138297621729 0.665194468433976 0.503472488224666 1 1 1 + 29 0.171229351929718 0.834241035249462 0.498050096498662 1 1 1 + 29 0.161914750516257 0.664917508851661 0.755110478717727 1 1 1 + 29 0.998799238689066 0.835762845264445 0.744531895365288 1 1 1 + 29 0.335332706775012 0.004496607367693 0.002727448235227 1 1 1 + 29 0.503748675184497 0.163340071321891 0.992532601316766 1 1 1 + 29 0.503435761488578 0.995724493919585 0.244970918811273 1 1 1 + 29 0.329379731044142 0.168761663855942 0.254168015767398 1 1 1 + 29 0.334761758421006 0.999877479219746 0.500771709980496 1 1 1 + 29 0.504470774044938 0.169174388084906 0.497133489998582 1 1 1 + 29 0.503610485939052 0.997386059184162 0.744080457143212 1 1 1 + 29 0.334496145652700 0.162673681140655 0.752346234250556 1 1 1 + 29 0.329868632993727 0.328331700811977 0.006336808979688 1 1 1 + 29 0.500738481610811 0.498029907857651 0.004072031408673 1 1 1 + 29 0.502329573303908 0.332768648079241 0.243378513594650 1 1 1 + 29 0.332612525301797 0.500783282759477 0.253986212568217 1 1 1 + 29 0.335501155758062 0.337200900944413 0.496431882275244 1 1 1 + 29 0.496885483296345 0.495221968505070 0.505264348395924 1 1 1 + 29 0.502820409074940 0.336366858396367 0.750875254566548 1 1 1 + 29 0.336591326263607 0.498837751448379 0.754458769382971 1 1 1 + 29 0.337157889029880 0.669832425374281 0.006257220738498 1 1 1 + 29 0.502132908481457 0.833434128825325 0.006790308687834 1 1 1 + 29 0.497059786254888 0.667715189436499 0.252860503356648 1 1 1 + 29 0.334801880299610 0.835233062411433 0.256689638616025 1 1 1 + 29 0.336278609630120 0.663476799621130 0.503820717562614 1 1 1 + 29 0.497406363272908 0.836417450187305 0.496463106204727 1 1 1 + 29 0.496227874326346 0.663306695983798 0.755352638874436 1 1 1 + 29 0.337245896562706 0.834159795133397 0.751454796672477 1 1 1 + 29 0.663274745017190 0.000898097840470 0.993859715279048 1 1 1 + 29 0.833019161679340 0.165603205585386 0.004363438469443 1 1 1 + 29 0.831610053909812 0.002227823943092 0.243890849993843 1 1 1 + 29 0.662329580427853 0.166932465967865 0.247915063811236 1 1 1 + 29 0.668822353439661 0.002263061779184 0.497496575200444 1 1 1 + 29 0.832498015848714 0.166559122321262 0.500479684610820 1 1 1 + 29 0.828577732525035 0.995937142474424 0.747359457070793 1 1 1 + 29 0.667064532578092 0.170504554261794 0.755306073965936 1 1 1 + 29 0.669905369229600 0.330079612823113 0.001570886937192 1 1 1 + 29 0.837641457109643 0.498882238657185 0.003321614206446 1 1 1 + 29 0.828531908704266 0.330278988470439 0.245945927615528 1 1 1 + 29 0.663755744134420 0.502136773200166 0.245482514185032 1 1 1 + 29 0.662717036105876 0.336327445406048 0.506691208111683 1 1 1 + 29 0.835417509436660 0.499546340767299 0.497320952284657 1 1 1 + 29 0.836289336136832 0.337068972167462 0.751714531304185 1 1 1 + 29 0.665047107571090 0.502880250710722 0.743640435912026 1 1 1 + 29 0.670304128364609 0.666186094109997 0.994909139005970 1 1 1 + 29 0.834224427624290 0.834197623534530 0.005090909444730 1 1 1 + 29 0.832359314058734 0.670310459156934 0.248839950239662 1 1 1 + 29 0.663185918134592 0.836724785403815 0.253770644927124 1 1 1 + 29 0.670930903999893 0.663717084631035 0.498143143812131 1 1 1 + 29 0.836973687051286 0.828891863002536 0.499461089840746 1 1 1 + 29 0.832129956300371 0.669026054680098 0.754061601318063 1 1 1 + 29 0.667403703448583 0.836656136171518 0.755350270790420 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001573319977259 -0.000853200622612 0.004341705991955 1 1 1 + 29 0.165202227458016 0.170928962304358 -0.004166404625412 1 1 1 + 29 0.162505037767137 -0.002404848643725 0.250586347012514 1 1 1 + 29 0.003342941010913 0.163744832483690 0.255041827543316 1 1 1 + 29 -0.003656356123369 0.001307000466675 0.492603762230436 1 1 1 + 29 0.163835728213355 0.164074407786202 0.497488969808388 1 1 1 + 29 0.170017284294162 -0.001920933418754 0.744394010620271 1 1 1 + 29 0.002285357745462 0.167737872234224 0.744005204810584 1 1 1 + 29 -0.001597434774611 0.330263458922255 0.001125484982214 1 1 1 + 29 0.162047059056031 0.495937980078655 0.006196377069262 1 1 1 + 29 0.171058677136269 0.333659100741960 0.256619136165498 1 1 1 + 29 0.002338958907583 0.503537299632184 0.252080799774637 1 1 1 + 29 0.000785078072073 0.334300090890647 0.505882999246457 1 1 1 + 29 0.164634710246858 0.497960596629089 0.504598640860964 1 1 1 + 29 0.170889884696090 0.334046547640768 0.746465479654312 1 1 1 + 29 -0.003968751988706 0.495419386259193 0.750129035128721 1 1 1 + 29 -0.000745266644587 0.670766440071591 -0.003323783159313 1 1 1 + 29 0.164182323151287 0.830225557914255 -0.002365999835727 1 1 1 + 29 0.168576327984304 0.666025250636519 0.255965147639669 1 1 1 + 29 -0.002546568613580 0.832527185349833 0.253437849192352 1 1 1 + 29 -0.001861702378270 0.665194468433976 0.503472488224666 1 1 1 + 29 0.171229351929718 0.834241035249462 0.498050096498662 1 1 1 + 29 0.161914750516257 0.664917508851660 0.755110478717727 1 1 1 + 29 -0.001200761310934 0.835762845264445 0.744531895365288 1 1 1 + 29 0.335332706775012 0.004496607367692 0.002727448235227 1 1 1 + 29 0.503748675184497 0.163340071321891 -0.007467398683234 1 1 1 + 29 0.503435761488578 -0.004275506080415 0.244970918811273 1 1 1 + 29 0.329379731044143 0.168761663855942 0.254168015767399 1 1 1 + 29 0.334761758421006 -0.000122520780254 0.500771709980496 1 1 1 + 29 0.504470774044938 0.169174388084906 0.497133489998583 1 1 1 + 29 0.503610485939052 -0.002613940815838 0.744080457143212 1 1 1 + 29 0.334496145652700 0.162673681140655 0.752346234250557 1 1 1 + 29 0.329868632993727 0.328331700811977 0.006336808979688 1 1 1 + 29 0.500738481610812 0.498029907857651 0.004072031408673 1 1 1 + 29 0.502329573303909 0.332768648079241 0.243378513594651 1 1 1 + 29 0.332612525301797 0.500783282759477 0.253986212568217 1 1 1 + 29 0.335501155758062 0.337200900944413 0.496431882275244 1 1 1 + 29 0.496885483296346 0.495221968505070 0.505264348395924 1 1 1 + 29 0.502820409074940 0.336366858396367 0.750875254566548 1 1 1 + 29 0.336591326263607 0.498837751448379 0.754458769382970 1 1 1 + 29 0.337157889029880 0.669832425374280 0.006257220738498 1 1 1 + 29 0.502132908481456 0.833434128825325 0.006790308687834 1 1 1 + 29 0.497059786254888 0.667715189436499 0.252860503356647 1 1 1 + 29 0.334801880299609 0.835233062411433 0.256689638616025 1 1 1 + 29 0.336278609630120 0.663476799621129 0.503820717562615 1 1 1 + 29 0.497406363272908 0.836417450187306 0.496463106204726 1 1 1 + 29 0.496227874326347 0.663306695983798 0.755352638874436 1 1 1 + 29 0.337245896562705 0.834159795133398 0.751454796672477 1 1 1 + 29 0.663274745017190 0.000898097840470 -0.006140284720951 1 1 1 + 29 0.833019161679340 0.165603205585386 0.004363438469443 1 1 1 + 29 0.831610053909812 0.002227823943092 0.243890849993843 1 1 1 + 29 0.662329580427853 0.166932465967865 0.247915063811235 1 1 1 + 29 0.668822353439662 0.002263061779185 0.497496575200444 1 1 1 + 29 0.832498015848714 0.166559122321262 0.500479684610820 1 1 1 + 29 0.828577732525034 -0.004062857525576 0.747359457070793 1 1 1 + 29 0.667064532578092 0.170504554261795 0.755306073965936 1 1 1 + 29 0.669905369229600 0.330079612823113 0.001570886937192 1 1 1 + 29 0.837641457109643 0.498882238657185 0.003321614206445 1 1 1 + 29 0.828531908704266 0.330278988470439 0.245945927615528 1 1 1 + 29 0.663755744134420 0.502136773200166 0.245482514185032 1 1 1 + 29 0.662717036105877 0.336327445406048 0.506691208111683 1 1 1 + 29 0.835417509436659 0.499546340767299 0.497320952284657 1 1 1 + 29 0.836289336136832 0.337068972167463 0.751714531304185 1 1 1 + 29 0.665047107571090 0.502880250710721 0.743640435912026 1 1 1 + 29 0.670304128364608 0.666186094109997 -0.005090860994030 1 1 1 + 29 0.834224427624291 0.834197623534530 0.005090909444730 1 1 1 + 29 0.832359314058734 0.670310459156935 0.248839950239662 1 1 1 + 29 0.663185918134592 0.836724785403815 0.253770644927124 1 1 1 + 29 0.670930903999893 0.663717084631035 0.498143143812131 1 1 1 + 29 0.836973687051286 0.828891863002535 0.499461089840745 1 1 1 + 29 0.832129956300371 0.669026054680098 0.754061601318063 1 1 1 + 29 0.667403703448582 0.836656136171519 0.755350270790420 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.209032430877788 -0.115475917411818 0.501399306185958 + 29 0.074924229311112 0.506224856844874 -0.203335179948539 + 29 -0.473357181212654 -0.052268394026287 0.211889514465827 + 29 0.317189548460306 -0.515297837998453 0.334945904116494 + 29 -0.080199620475680 0.264347428337466 -0.493620214673315 + 29 -0.400657299901553 -0.157074024060039 -0.281094789333134 + 29 0.357812449904521 -0.092230050788383 -0.374209576865430 + 29 0.280785679504640 0.318661522051418 -0.353953973970635 + 29 -0.188424229763020 -0.041162855920224 -0.173412933086030 + 29 -0.340408676712425 -0.284071265929840 0.309992413627596 + 29 0.649583113705676 0.004833635675815 0.131638268630907 + 29 0.241519269957158 0.315013274166324 0.010934220494489 + 29 0.119589410203446 0.151826701268813 0.586612286616553 + 29 -0.198833918653238 -0.320810470530171 -0.000659797800925 + 29 0.131253433636322 0.103296467205870 -0.171446732717700 + 29 -0.383445791541260 -0.463299847443336 -0.194855914312318 + 29 0.017654099934395 0.345305631416312 -0.263031052279407 + 29 -0.302089579405646 -0.359104504920236 -0.187982334606794 + 29 0.101759611675706 -0.140406618287361 0.202240286320283 + 29 -0.327616925230450 0.086276390968531 0.092760936420404 + 29 -0.257619904135883 -0.052944005178925 0.032853932548943 + 29 0.372921842350497 0.239094899359220 -0.258264345947944 + 29 -0.463541881543442 0.049877274629946 0.229164671263941 + 29 -0.161954180121863 -0.059154627769704 -0.171162908984880 + 29 0.247204750805694 0.415902812589076 0.000767971732047 + 29 0.442234734611634 -0.336264128742586 -0.329112282168571 + 29 0.389785339035150 -0.692614986258487 -0.335564553648156 + 29 -0.444179674684727 0.412576982795045 0.063886559868547 + 29 -0.057081959751481 -0.295022599650866 0.188189616982606 + 29 0.438358406912692 0.185171345193147 -0.174030826701423 + 29 0.227281851733466 -0.252391647541643 -0.135860503765771 + 29 -0.081208633345574 -0.400594174637302 0.358535111365312 + 29 -0.431168658091868 -0.380074095351454 0.372112232160923 + 29 0.075223292825814 -0.112162720268180 0.148455587393085 + 29 0.227404031413350 0.022575235710927 -0.236274479258149 + 29 -0.082070870391912 0.035299692538853 0.279221717222654 + 29 0.020031989817444 0.517115863822553 -0.357421206010515 + 29 -0.328445883570175 -0.528448442709312 0.472433401925928 + 29 0.392232888065440 0.384567671930084 -0.333890076071543 + 29 0.494970105287402 -0.036972641099235 -0.242324487785706 + 29 0.478023441214147 0.258598373765681 0.189269079789902 + 29 0.169115121800443 0.104593701669434 0.447545095138446 + 29 -0.414097340312154 0.166569352002760 -0.066004883611186 + 29 0.261485293109941 0.053195768863694 0.469388512438574 + 29 0.322051470873969 -0.178885735015202 -0.100747095286936 + 29 -0.435261305931358 0.416747366750853 -0.400404329239322 + 29 -0.484146096784292 -0.401043200385779 0.206084564296360 + 29 0.230040790989253 0.137214782318468 -0.130919587482008 + 29 -0.405525266772195 0.072845582940546 -0.323449086635341 + 29 -0.171635780646493 0.090144350629504 0.422138653713416 + 29 0.121261529000346 0.156509654389821 -0.346027656589227 + 29 -0.304174846239409 0.103615466312097 -0.095063332113522 + 29 0.057284610747090 0.153461807325511 -0.083276076884519 + 29 0.111068103719677 -0.242623576503684 -0.003471944668107 + 29 -0.484331896029449 -0.450718103173192 -0.132966539148627 + 29 -0.229445632223690 0.229891945798426 0.454271127576079 + 29 0.182666780062207 -0.492403006861795 0.261659217196136 + 29 0.321231014028052 -0.180849581165119 0.025100739565213 + 29 -0.407298367820078 -0.230725204801095 -0.519910531671547 + 29 -0.261166521616690 0.135832546173116 -0.261159745395813 + 29 -0.536449595848009 0.144591348175567 0.475434554053993 + 29 0.234966498112187 0.048114349527678 0.108305618078121 + 29 0.446955025647158 0.406418344260802 0.056743241178874 + 29 -0.307321500687619 0.157232650305799 -0.509709056185087 + 29 0.355464639324540 -0.037249313177877 -0.345946548907056 + 29 0.194040799996985 -0.100858164350186 0.227795341818309 + 29 -0.019617678261536 0.376864127358046 0.053567092731159 + 29 -0.502268140095295 0.396069017685983 0.110739492210500 + 29 0.533804656099192 -0.323597164038014 -0.107854879193736 + 29 0.521114193385935 -0.424217751862220 0.012542131192557 + 29 -0.161501226283587 0.214432984316641 0.161372532671854 + 29 0.188738732066289 0.551405329984007 0.474705306752893 + Velocity (bohr/fs) + 29 -0.001182725441733 -0.000633426781585 0.001992441709798 + 29 -0.001510082427844 0.003311179035426 -0.002342511376263 + 29 -0.003266744682855 -0.002207176448946 0.000048823837858 + 29 0.002720698091971 -0.002014744026258 0.002720051610025 + 29 -0.003353613815674 0.000850625866283 -0.003960982961250 + 29 -0.002092592494117 -0.002224644487802 -0.001180789446837 + 29 0.002654166059457 -0.001690840106304 -0.003006901229552 + 29 0.001748783286553 0.000534372647075 -0.003280926467916 + 29 -0.001228701038512 -0.002871014657008 0.000979036659184 + 29 -0.003883381948923 -0.003428770513181 0.003471916648535 + 29 0.003221774184013 0.000300417611226 0.004014693525839 + 29 0.001857439335194 0.002881823614386 0.001302333745356 + 29 0.000559798445462 0.000697285493020 0.002850448612145 + 29 -0.001642866958044 -0.001470052687844 0.002926329708657 + 29 0.003835559333444 0.000531958246300 -0.001996893008786 + 29 -0.003225409455251 -0.003684320341834 0.000371064638069 + 29 -0.000726946880415 0.003402254277919 -0.001723385235264 + 29 -0.001905442915107 -0.002426756067512 -0.001218521362603 + 29 0.001666412564114 -0.000400097553734 0.003489934545274 + 29 -0.001944563260541 -0.000901736825112 0.002052442837124 + 29 -0.001388763478850 -0.001316345835912 0.002154221038795 + 29 0.003793550980325 0.000505188070698 -0.000859824356382 + 29 -0.003826098256461 -0.001730763182030 0.002909241284525 + 29 -0.000909516690540 0.002407142964346 -0.003230895500093 + 29 0.001529510156125 0.003653711306092 0.001732108602436 + 29 0.002904873590669 -0.002676355413273 -0.004237347169218 + 29 0.002682588978329 -0.003038861598584 -0.002702148155144 + 29 -0.003086755937104 0.001376340638721 0.002541182124114 + 29 0.001447698084170 0.000325792413359 0.000203677779509 + 29 0.003600987140543 0.002114230713569 -0.001570841864546 + 29 0.003101041762987 -0.002127886005552 -0.003565573541601 + 29 0.001236109324071 -0.003198163840088 0.000939197490302 + 29 -0.002658436479061 -0.004207586057118 0.003463248977145 + 29 0.000596403182950 -0.001723919959429 0.002371639207205 + 29 0.001884094744059 -0.000571975419375 -0.003871531880974 + 29 -0.000563461599956 0.000693705525598 0.002124367074321 + 29 0.002030909730875 0.002905167396548 -0.001731154346998 + 29 -0.002477599368622 -0.003769402249510 0.002635468430853 + 29 0.002091053424420 0.002319453683990 0.001051597524048 + 29 0.002366028586111 -0.001049067401596 0.003200817280949 + 29 0.002920440797025 0.002620621042272 0.003687261447732 + 29 0.001781810737246 -0.000053447022671 0.003651562353459 + 29 -0.002177941803886 0.000751147324609 0.001910011704008 + 29 0.000999655278179 0.001737299014200 0.003559731016495 + 29 0.002323760020337 -0.002781103905807 0.002582089069981 + 29 -0.001809492367117 0.002302172646522 -0.001637700513787 + 29 -0.002856766407289 -0.002584590651947 0.003072830243896 + 29 0.003382177631395 0.000574805157453 0.001120012660559 + 29 -0.002634608920970 0.000747738227993 -0.003421031537425 + 29 -0.000037815000271 -0.001149131123010 0.002138275770891 + 29 -0.001831248459924 0.001886996241253 -0.003376453929364 + 29 -0.003688959183951 0.000105517657809 -0.001173017981701 + 29 0.001981896121864 0.001927012381040 -0.001462704513300 + 29 -0.000970407288785 0.000260714124660 0.000309583202543 + 29 -0.003811215281496 -0.003190279996506 -0.001473595058859 + 29 0.000719845506943 0.003324604281951 0.002713336815225 + 29 0.002826428828204 -0.002372050122651 0.000601976109426 + 29 0.003621186337889 -0.000794875410278 0.002055634108576 + 29 -0.003957733549137 -0.002569860626298 -0.001800017840791 + 29 -0.002392089665740 0.001835575338992 -0.002483378341444 + 29 -0.002968375610137 0.002636277985393 0.003544030512359 + 29 0.001637781604813 -0.000498928239203 -0.001866530693390 + 29 0.002164223491337 0.002964686913227 0.001006973732117 + 29 -0.001077705224829 0.002498447010320 -0.003272251911388 + 29 0.002940897293372 -0.000393708125153 -0.002707304348193 + 29 0.000564682124450 0.000971141340848 0.002905209349293 + 29 -0.000899792871342 0.002923620115405 -0.000817192300990 + 29 -0.002583424557886 0.002649408965199 0.002226934121512 + 29 0.003246403496953 -0.002316166292022 -0.000999596451409 + 29 0.002698650794462 -0.003602934835756 -0.000372867375673 + 29 -0.000913347816503 0.001927950148083 0.002349086539996 + 29 0.000411251111257 0.002346540121754 0.002682628490056 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459070E+06 + 29 0.1661387032E+03 -0.1678595574E+04 0.1899948614E+02 + 29 0.1661680302E+03 -0.1678475024E+04 0.1900015561E+02 + 29 0.1661688238E+03 -0.1678440634E+04 0.1900021081E+02 + 29 0.1661792588E+03 -0.1678360256E+04 0.1900067433E+02 + 29 0.1661943067E+03 -0.1678362233E+04 0.1900043743E+02 + 29 0.1661882798E+03 -0.1678335389E+04 0.1900090777E+02 + 29 0.1661465414E+03 -0.1678565898E+04 0.1900031300E+02 + 29 0.1661463061E+03 -0.1678622147E+04 0.1899842831E+02 + 29 0.1661647498E+03 -0.1678493885E+04 0.1899962579E+02 + 29 0.1661397690E+03 -0.1678702622E+04 0.1899755968E+02 + 29 0.1661968253E+03 -0.1678276459E+04 0.1900128255E+02 + 29 0.1661543399E+03 -0.1678534330E+04 0.1899984259E+02 + 29 0.1661742794E+03 -0.1678372946E+04 0.1900068427E+02 + 29 0.1661704376E+03 -0.1678349931E+04 0.1900078148E+02 + 29 0.1661667475E+03 -0.1678462385E+04 0.1899971392E+02 + 29 0.1662047552E+03 -0.1678308285E+04 0.1900126369E+02 + 29 0.1661795801E+03 -0.1678403550E+04 0.1900035314E+02 + 29 0.1661299530E+03 -0.1678594009E+04 0.1900050928E+02 + 29 0.1661460795E+03 -0.1678591771E+04 0.1899883012E+02 + 29 0.1661879063E+03 -0.1678364754E+04 0.1900003077E+02 + 29 0.1661714040E+03 -0.1678394369E+04 0.1900008193E+02 + 29 0.1661659879E+03 -0.1678558835E+04 0.1899859515E+02 + 29 0.1661289359E+03 -0.1678699622E+04 0.1899855824E+02 + 29 0.1661540545E+03 -0.1678410826E+04 0.1900073382E+02 + 29 0.1661374467E+03 -0.1678712943E+04 0.1899750451E+02 + 29 0.1661827197E+03 -0.1678329813E+04 0.1900049271E+02 + 29 0.1662030383E+03 -0.1678255301E+04 0.1900117708E+02 + 29 0.1661534068E+03 -0.1678580852E+04 0.1899854769E+02 + 29 0.1661714526E+03 -0.1678322559E+04 0.1900184858E+02 + 29 0.1661311914E+03 -0.1678610414E+04 0.1899850350E+02 + 29 0.1661845481E+03 -0.1678347062E+04 0.1900030955E+02 + 29 0.1661384691E+03 -0.1678611830E+04 0.1899926231E+02 + 29 0.1661608858E+03 -0.1678465209E+04 0.1900032142E+02 + 29 0.1661556106E+03 -0.1678415952E+04 0.1900135664E+02 + 29 0.1661630939E+03 -0.1678425555E+04 0.1899977720E+02 + 29 0.1661780976E+03 -0.1678414158E+04 0.1899965021E+02 + 29 0.1661892806E+03 -0.1678447690E+04 0.1899931220E+02 + 29 0.1662274829E+03 -0.1678255304E+04 0.1900119392E+02 + 29 0.1661803677E+03 -0.1678366301E+04 0.1900023828E+02 + 29 0.1661553302E+03 -0.1678421307E+04 0.1900055462E+02 + 29 0.1661535183E+03 -0.1678495955E+04 0.1900064567E+02 + 29 0.1661892566E+03 -0.1678349039E+04 0.1900037487E+02 + 29 0.1661659480E+03 -0.1678469903E+04 0.1899931371E+02 + 29 0.1661888372E+03 -0.1678316167E+04 0.1900106298E+02 + 29 0.1661662217E+03 -0.1678476087E+04 0.1899957897E+02 + 29 0.1661802379E+03 -0.1678380786E+04 0.1900066133E+02 + 29 0.1661545072E+03 -0.1678477212E+04 0.1900001110E+02 + 29 0.1661497130E+03 -0.1678560019E+04 0.1899921754E+02 + 29 0.1662110634E+03 -0.1678197811E+04 0.1900096215E+02 + 29 0.1661664684E+03 -0.1678474148E+04 0.1899969838E+02 + 29 0.1661773373E+03 -0.1678440743E+04 0.1899880177E+02 + 29 0.1661886445E+03 -0.1678298019E+04 0.1900115457E+02 + 29 0.1661569348E+03 -0.1678411983E+04 0.1900019047E+02 + 29 0.1661260423E+03 -0.1678616361E+04 0.1899915966E+02 + 29 0.1661449701E+03 -0.1678487990E+04 0.1899999165E+02 + 29 0.1661759075E+03 -0.1678351009E+04 0.1900080979E+02 + 29 0.1661921004E+03 -0.1678273409E+04 0.1900096178E+02 + 29 0.1661465503E+03 -0.1678473909E+04 0.1899962191E+02 + 29 0.1661462512E+03 -0.1678615761E+04 0.1899906153E+02 + 29 0.1661348250E+03 -0.1678513482E+04 0.1900032518E+02 + 29 0.1661746686E+03 -0.1678434047E+04 0.1899968007E+02 + 29 0.1661549766E+03 -0.1678488654E+04 0.1899946963E+02 + 29 0.1661738531E+03 -0.1678390105E+04 0.1900113644E+02 + 29 0.1661792913E+03 -0.1678468939E+04 0.1899928173E+02 + 29 0.1661507926E+03 -0.1678515104E+04 0.1899960737E+02 + 29 0.1661844041E+03 -0.1678363702E+04 0.1900005428E+02 + 29 0.1661686896E+03 -0.1678317747E+04 0.1900177776E+02 + 29 0.1661678663E+03 -0.1678445413E+04 0.1899945253E+02 + 29 0.1661327722E+03 -0.1678676364E+04 0.1899838380E+02 + 29 0.1661826202E+03 -0.1678321596E+04 0.1900131309E+02 + 29 0.1661821344E+03 -0.1678443934E+04 0.1899933841E+02 + 29 0.1661627922E+03 -0.1678490292E+04 0.1899974547E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1600000000E+02, Etot,Ep,Ek (eV) = -0.3576808370E+06 -0.3576818317E+06 0.9946583246E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1600000000E+02 0.10688E+03 0.30000E+03 0.32532E+03 0.10000E+03 0.52051E+04 + TOTAL MOMENTUM + 0.41410E+00 -0.38774E+00 0.17408E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1665951216E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733437E+03 -0.442610E+00 -0.205446E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.442607E+00 0.733453E+03 -0.274682E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.205446E+00 -0.274676E+00 0.733621E+03 + Pressure Internal(Hartree/bohr^3) + -0.4672652201E-02 0.2819811871E-05 0.1308876108E-05 + 0.2819811871E-05 -0.4672751648E-02 0.1749951151E-05 + 0.1308876108E-05 0.1749951151E-05 -0.4673823350E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998371238630807 0.999117131524059 0.004480237854006 1 1 1 + 29 0.165129052253715 0.171084728970175 0.995666675820756 1 1 1 + 29 0.162351179199783 0.997489327080124 0.250587649388500 1 1 1 + 29 0.003471620035614 0.163651502046491 0.255234613300029 1 1 1 + 29 0.996182858503882 0.001346077656345 0.492323086001591 1 1 1 + 29 0.163737851281442 0.163968475501568 0.497406702807808 1 1 1 + 29 0.170142478515459 0.997998363036871 0.744180935487343 1 1 1 + 29 0.002367531342025 0.167761354600631 0.743772141898805 1 1 1 + 29 0.998344767886992 0.330125619098188 0.001197956429196 1 1 1 + 29 0.161862604370509 0.495775003524187 0.006443683897481 1 1 1 + 29 0.171209140634273 0.333673520364915 0.256907482873515 1 1 1 + 29 0.002426634458046 0.503673745780057 0.252174670089164 1 1 1 + 29 0.000811174844535 0.334332577027912 0.506082557282996 1 1 1 + 29 0.164557059703349 0.497892112748109 0.504809830887455 1 1 1 + 29 0.171073500193313 0.334071418849976 0.746323167923015 1 1 1 + 29 0.995878749810591 0.495245367414135 0.750157856104265 1 1 1 + 29 0.999219635821890 0.670927712988043 0.996554603227654 1 1 1 + 29 0.164092761373159 0.830111313651266 0.997548034156697 1 1 1 + 29 0.168655789700483 0.666006982712315 0.256214884238424 1 1 1 + 29 0.997362165876909 0.832483198949325 0.253584994564511 1 1 1 + 29 0.998073283063622 0.665131507658608 0.503627606536390 1 1 1 + 29 0.171409257547999 0.834263669538854 0.497990753126702 1 1 1 + 29 0.161733912280879 0.664833891500423 0.755318026461774 1 1 1 + 29 0.998756612662297 0.835879068776051 0.744300526960148 1 1 1 + 29 0.335404565583513 0.004669484797800 0.002852440481983 1 1 1 + 29 0.503885341248558 0.163213658965116 0.992230256429534 1 1 1 + 29 0.503562099734648 0.995583131247647 0.244779431569896 1 1 1 + 29 0.329234328024340 0.168824997875950 0.254350734433736 1 1 1 + 29 0.334831807565839 0.999895215089288 0.500784436058195 1 1 1 + 29 0.504640957938129 0.169274811900852 0.497021951994228 1 1 1 + 29 0.503758091977988 0.997285448143219 0.743824566132012 1 1 1 + 29 0.334556183644752 0.162522613589973 0.752410254647623 1 1 1 + 29 0.329743745941917 0.328131925520131 0.006582839138595 1 1 1 + 29 0.500766649511782 0.497947752099801 0.004241628277265 1 1 1 + 29 0.502418629912908 0.332740971992923 0.243101595187631 1 1 1 + 29 0.332585990106218 0.500816410968387 0.254136593941911 1 1 1 + 29 0.335598724933271 0.337337057863631 0.496310697410288 1 1 1 + 29 0.496768578662830 0.495044311549483 0.505449588902924 1 1 1 + 29 0.502918270831629 0.336475762290733 0.750954644636777 1 1 1 + 29 0.336701699416395 0.498787538103933 0.754692301411383 1 1 1 + 29 0.337295053951642 0.669956699032502 0.006521333705424 1 1 1 + 29 0.502217451432722 0.833430826518048 0.007049138069242 1 1 1 + 29 0.496957897000604 0.667750163898257 0.252999034183476 1 1 1 + 29 0.334848147448995 0.835316273918980 0.256941611879508 1 1 1 + 29 0.336388157579013 0.663344247923402 0.504008114067627 1 1 1 + 29 0.497322348397861 0.836525297796781 0.496349116138625 1 1 1 + 29 0.496093815631144 0.663185151209838 0.755572234199484 1 1 1 + 29 0.337407009058343 0.834186490725604 0.751536996446227 1 1 1 + 29 0.663150825134051 0.000933563242311 0.993616221709352 1 1 1 + 29 0.833018541776306 0.165547289760206 0.004513325499446 1 1 1 + 29 0.831521103264742 0.002317515566261 0.243650810109655 1 1 1 + 29 0.662154226414823 0.166936818451358 0.247831407628416 1 1 1 + 29 0.668917304192896 0.002354699918903 0.497391889784374 1 1 1 + 29 0.832450552393308 0.166573361035276 0.500502062555221 1 1 1 + 29 0.828397755608555 0.995786804496841 0.747254506587848 1 1 1 + 29 0.667100768487036 0.170662897884366 0.755497124346248 1 1 1 + 29 0.670040075133599 0.329968932028738 0.001611586705753 1 1 1 + 29 0.837813431310191 0.498845260184432 0.003469699110489 1 1 1 + 29 0.828344344321402 0.330156962166448 0.245821476358332 1 1 1 + 29 0.663642483302997 0.502224135405316 0.245306034878366 1 1 1 + 29 0.662577973281228 0.336453269033513 0.506941984948079 1 1 1 + 29 0.835494662818895 0.499522000585138 0.497185115926759 1 1 1 + 29 0.836390335774700 0.337208766202267 0.751786606326365 1 1 1 + 29 0.664997405668317 0.502999354808585 0.743409631671558 1 1 1 + 29 0.670443133928118 0.666167412709643 0.994717388486269 1 1 1 + 29 0.834250239078519 0.834245050957406 0.005298180571541 1 1 1 + 29 0.832316161186899 0.670448483954880 0.248780414791222 1 1 1 + 29 0.663065136837121 0.836849483413980 0.253930194277635 1 1 1 + 29 0.671083361516129 0.663607912825770 0.498072136946090 1 1 1 + 29 0.837099880302890 0.828721486586779 0.499434049820431 1 1 1 + 29 0.832087142788874 0.669117311861364 0.754229435240318 1 1 1 + 29 0.667422170230149 0.836765177336686 0.755538890861448 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001628761369194 -0.000882868475941 0.004480237854006 1 1 1 + 29 0.165129052253715 0.171084728970175 -0.004333324179244 1 1 1 + 29 0.162351179199783 -0.002510672919876 0.250587649388500 1 1 1 + 29 0.003471620035613 0.163651502046491 0.255234613300030 1 1 1 + 29 -0.003817141496118 0.001346077656345 0.492323086001591 1 1 1 + 29 0.163737851281442 0.163968475501569 0.497406702807808 1 1 1 + 29 0.170142478515459 -0.002001636963128 0.744180935487344 1 1 1 + 29 0.002367531342025 0.167761354600631 0.743772141898805 1 1 1 + 29 -0.001655232113008 0.330125619098188 0.001197956429196 1 1 1 + 29 0.161862604370509 0.495775003524187 0.006443683897481 1 1 1 + 29 0.171209140634273 0.333673520364915 0.256907482873516 1 1 1 + 29 0.002426634458046 0.503673745780057 0.252174670089164 1 1 1 + 29 0.000811174844535 0.334332577027912 0.506082557282996 1 1 1 + 29 0.164557059703349 0.497892112748109 0.504809830887455 1 1 1 + 29 0.171073500193313 0.334071418849977 0.746323167923015 1 1 1 + 29 -0.004121250189409 0.495245367414135 0.750157856104265 1 1 1 + 29 -0.000780364178110 0.670927712988043 -0.003445396772345 1 1 1 + 29 0.164092761373160 0.830111313651267 -0.002451965843303 1 1 1 + 29 0.168655789700483 0.666006982712315 0.256214884238425 1 1 1 + 29 -0.002637834123091 0.832483198949325 0.253584994564511 1 1 1 + 29 -0.001926716936378 0.665131507658608 0.503627606536390 1 1 1 + 29 0.171409257547999 0.834263669538854 0.497990753126702 1 1 1 + 29 0.161733912280879 0.664833891500422 0.755318026461774 1 1 1 + 29 -0.001243387337703 0.835879068776051 0.744300526960148 1 1 1 + 29 0.335404565583513 0.004669484797800 0.002852440481983 1 1 1 + 29 0.503885341248558 0.163213658965115 -0.007769743570465 1 1 1 + 29 0.503562099734648 -0.004416868752354 0.244779431569896 1 1 1 + 29 0.329234328024340 0.168824997875950 0.254350734433736 1 1 1 + 29 0.334831807565839 -0.000104784910712 0.500784436058195 1 1 1 + 29 0.504640957938129 0.169274811900851 0.497021951994228 1 1 1 + 29 0.503758091977988 -0.002714551856781 0.743824566132012 1 1 1 + 29 0.334556183644752 0.162522613589974 0.752410254647624 1 1 1 + 29 0.329743745941917 0.328131925520131 0.006582839138595 1 1 1 + 29 0.500766649511783 0.497947752099801 0.004241628277265 1 1 1 + 29 0.502418629912908 0.332740971992923 0.243101595187632 1 1 1 + 29 0.332585990106218 0.500816410968388 0.254136593941911 1 1 1 + 29 0.335598724933271 0.337337057863630 0.496310697410288 1 1 1 + 29 0.496768578662831 0.495044311549483 0.505449588902923 1 1 1 + 29 0.502918270831629 0.336475762290733 0.750954644636777 1 1 1 + 29 0.336701699416395 0.498787538103932 0.754692301411382 1 1 1 + 29 0.337295053951642 0.669956699032502 0.006521333705424 1 1 1 + 29 0.502217451432721 0.833430826518047 0.007049138069242 1 1 1 + 29 0.496957897000605 0.667750163898258 0.252999034183476 1 1 1 + 29 0.334848147448995 0.835316273918980 0.256941611879508 1 1 1 + 29 0.336388157579013 0.663344247923402 0.504008114067628 1 1 1 + 29 0.497322348397861 0.836525297796781 0.496349116138625 1 1 1 + 29 0.496093815631145 0.663185151209838 0.755572234199484 1 1 1 + 29 0.337407009058343 0.834186490725604 0.751536996446227 1 1 1 + 29 0.663150825134050 0.000933563242311 -0.006383778290647 1 1 1 + 29 0.833018541776306 0.165547289760205 0.004513325499446 1 1 1 + 29 0.831521103264742 0.002317515566261 0.243650810109655 1 1 1 + 29 0.662154226414822 0.166936818451358 0.247831407628416 1 1 1 + 29 0.668917304192896 0.002354699918903 0.497391889784374 1 1 1 + 29 0.832450552393308 0.166573361035276 0.500502062555222 1 1 1 + 29 0.828397755608555 -0.004213195503159 0.747254506587848 1 1 1 + 29 0.667100768487036 0.170662897884366 0.755497124346248 1 1 1 + 29 0.670040075133599 0.329968932028738 0.001611586705753 1 1 1 + 29 0.837813431310191 0.498845260184432 0.003469699110489 1 1 1 + 29 0.828344344321402 0.330156962166448 0.245821476358332 1 1 1 + 29 0.663642483302997 0.502224135405315 0.245306034878366 1 1 1 + 29 0.662577973281229 0.336453269033514 0.506941984948079 1 1 1 + 29 0.835494662818895 0.499522000585137 0.497185115926759 1 1 1 + 29 0.836390335774700 0.337208766202268 0.751786606326365 1 1 1 + 29 0.664997405668317 0.502999354808584 0.743409631671558 1 1 1 + 29 0.670443133928118 0.666167412709643 -0.005282611513732 1 1 1 + 29 0.834250239078519 0.834245050957406 0.005298180571541 1 1 1 + 29 0.832316161186900 0.670448483954880 0.248780414791222 1 1 1 + 29 0.663065136837121 0.836849483413980 0.253930194277635 1 1 1 + 29 0.671083361516129 0.663607912825770 0.498072136946090 1 1 1 + 29 0.837099880302890 0.828721486586779 0.499434049820431 1 1 1 + 29 0.832087142788874 0.669117311861364 0.754229435240318 1 1 1 + 29 0.667422170230148 0.836765177336686 0.755538890861448 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.215452971127776 -0.117473764729079 0.515588963918878 + 29 0.075819870778289 0.524321969499205 -0.211191242654381 + 29 -0.490075869683693 -0.053867046194115 0.216801773413533 + 29 0.330661142024381 -0.532711872037913 0.348650253242014 + 29 -0.081876252251005 0.273447643138639 -0.511880728056478 + 29 -0.413115303745199 -0.160454486590960 -0.290301897396483 + 29 0.369169977225423 -0.096902843722128 -0.387866584175365 + 29 0.289078278270654 0.327141232045007 -0.366341660304615 + 29 -0.191985526210399 -0.044774038379314 -0.176849480386002 + 29 -0.350498657669423 -0.290137352896385 0.318819760794509 + 29 0.670670358811675 0.002731454544886 0.137212180748962 + 29 0.248459962317387 0.322916985269094 0.010657509271015 + 29 0.120667615453732 0.158321664362305 0.603570350991867 + 29 -0.205305503196790 -0.332016754153135 0.000136158602017 + 29 0.138108438721140 0.108086325790730 -0.178365453016330 + 29 -0.398001649040021 -0.479869295845142 -0.199942124643086 + 29 0.019897902388177 0.356550987715428 -0.271058665198722 + 29 -0.310449665425383 -0.371176960394205 -0.193812555616239 + 29 0.104612337325676 -0.144369378349591 0.209155001085908 + 29 -0.340201304372632 0.088318262363396 0.098244137396915 + 29 -0.266871696642104 -0.053755799407003 0.034250144442846 + 29 0.385582358790533 0.246358494886154 -0.268392382168226 + 29 -0.478866590562320 0.052681758870044 0.238603072839217 + 29 -0.168644796998204 -0.059191832182198 -0.180027038196928 + 29 0.255527950048842 0.428891059995760 0.001220048112435 + 29 0.457073937768473 -0.348671539394626 -0.338552397578446 + 29 0.402831359843703 -0.715261012431054 -0.348603039605646 + 29 -0.456817938750482 0.425548473714126 0.066786555199655 + 29 -0.057629910650501 -0.303156806150984 0.193665599718956 + 29 0.453787252274553 0.192200699533403 -0.182915798622152 + 29 0.235964721405491 -0.262956682270928 -0.144065065904086 + 29 -0.082013209957283 -0.414334643629810 0.368523331817229 + 29 -0.444603951010555 -0.394674605631034 0.384357540665620 + 29 0.078669712986468 -0.118796783390132 0.155080218375643 + 29 0.235714221151397 0.024280842016050 -0.248192705865476 + 29 -0.084446589122558 0.035962250559829 0.288792556538811 + 29 0.019893127163694 0.534153402117094 -0.369426693545577 + 29 -0.340004934921055 -0.546987011841221 0.488552286948576 + 29 0.403962620718980 0.398238540000196 -0.344507095344506 + 29 0.510567691547310 -0.037237773105838 -0.248666566578270 + 29 0.493137541427445 0.265418850175764 0.195645313121575 + 29 0.176008318386162 0.108324955980112 0.463805863764160 + 29 -0.427257618942912 0.171927776950372 -0.068092567915092 + 29 0.268868416400869 0.056954861086440 0.486644945686166 + 29 0.333010094384795 -0.187337180004614 -0.103027338417357 + 29 -0.447576732896356 0.430292053464280 -0.412345178193863 + 29 -0.498169340133058 -0.411808528970823 0.209977099584677 + 29 0.237956618503335 0.139077123106749 -0.134363222792850 + 29 -0.420905712267912 0.076195790620549 -0.335539575925369 + 29 -0.176865880105589 0.091370756616775 0.435898529970347 + 29 0.122648947887972 0.161107452357460 -0.359432531693024 + 29 -0.317180158557777 0.107656881366985 -0.095400361640968 + 29 0.062427076180063 0.157995302351894 -0.086822913947422 + 29 0.112229794304015 -0.248961113871680 -0.002498205050269 + 29 -0.500920542519466 -0.465629497376503 -0.136748669767958 + 29 -0.237469048582738 0.239313818079154 0.471900445607992 + 29 0.191086061784903 -0.510151288550334 0.268603298516003 + 29 0.332586748952464 -0.187682416688492 0.024009460362688 + 29 -0.419185033581105 -0.238128691287714 -0.536155335200317 + 29 -0.272598104346074 0.141780405356845 -0.270528806462559 + 29 -0.556531728267725 0.149762252174544 0.492683169786869 + 29 0.243352380174258 0.049038927629656 0.109894195935374 + 29 0.462675074397618 0.420970660740068 0.058803760775248 + 29 -0.317048306907342 0.162497868236254 -0.526546619919799 + 29 0.368523635555526 -0.037118710878185 -0.358084816739609 + 29 0.200032828410416 -0.103482535479104 0.237766772980603 + 29 -0.020356521035928 0.391574182126999 0.054730275771705 + 29 -0.521552382537346 0.411020385504438 0.115542023328978 + 29 0.548117379766968 -0.332550859831147 -0.108625603748718 + 29 0.539920606842679 -0.437954584849033 0.010605771677134 + 29 -0.168072776127531 0.222497566631724 0.168536714517395 + 29 0.192762032438573 0.570566824219617 0.489968571282550 + Velocity (bohr/fs) + 29 -0.001093824003034 -0.000585019198250 0.001799892386731 + 29 -0.001494747153600 0.003084659564322 -0.002226835621683 + 29 -0.003050816469625 -0.002138494968515 -0.000013117008337 + 29 0.002562764641258 -0.001817256329831 0.002557068008271 + 29 -0.003249143131447 0.000753736987386 -0.003722221138148 + 29 -0.001926409063145 -0.002125579777897 -0.001071114730362 + 29 0.002486634921916 -0.001622944460637 -0.002825824244541 + 29 0.001625522114435 0.000429862621529 -0.003099111135789 + 29 -0.001144928696089 -0.002789062789649 0.001004882945686 + 29 -0.003691090359748 -0.003264065711545 0.003298424849403 + 29 0.002956370130708 0.000292044582262 0.003879024810282 + 29 0.001742858844568 0.002721380336979 0.001267623780819 + 29 0.000512144615618 0.000636385353893 0.002612502393256 + 29 -0.001545666367260 -0.001341807780135 0.002855286768974 + 29 0.003704171548889 0.000489073071160 -0.001898787975310 + 29 -0.003036276866768 -0.003461115802237 0.000417997776290 + 29 -0.000714602133429 0.003220103560526 -0.001605811239434 + 29 -0.001772326562050 -0.002264284021994 -0.001134800110040 + 29 0.001596667443129 -0.000350015609268 0.003346817276145 + 29 -0.001802662024680 -0.000904565984666 0.001975494012318 + 29 -0.001280681879826 -0.001269233791295 0.002092358048370 + 29 0.003593862653369 0.000424112080347 -0.000764290461682 + 29 -0.003599555960645 -0.001703236004748 0.002772247190190 + 29 -0.000840560532100 0.002365415462778 -0.003102605854752 + 29 0.001421091740093 0.003445192426385 0.001689732276941 + 29 0.002706827485543 -0.002514243902659 -0.004039747296093 + 29 0.002505065376773 -0.002765484879564 -0.002539518668111 + 29 -0.002884050277451 0.001224112627664 0.002460905978911 + 29 0.001428772403597 0.000402649070587 0.000144611221365 + 29 0.003387038875724 0.002009368285150 -0.001482079846555 + 29 0.002960027178259 -0.002003137663789 -0.003439249997309 + 29 0.001229200634136 -0.003004948393847 0.000813333616457 + 29 -0.002469714954224 -0.003995533462396 0.003271876137150 + 29 0.000560099310380 -0.001649292706238 0.002270985208865 + 29 0.001772673209177 -0.000564715444870 -0.003708785060480 + 29 -0.000526169147719 0.000666747470078 0.001992240412312 + 29 0.001975895327770 0.002685578233785 -0.001586073773937 + 29 -0.002322654367926 -0.003525385170520 0.002435228654695 + 29 0.001927398429768 0.002152145526911 0.001122183791566 + 29 0.002166022930886 -0.001013055302847 0.003192612847455 + 29 0.002711833430975 0.002482669444305 0.003543101523241 + 29 0.001689597233247 -0.000082323045166 0.003433663201218 + 29 -0.002005775187954 0.000684920609587 0.001882597975645 + 29 0.000900199203722 0.001679467699379 0.003337731173971 + 29 0.002174451232016 -0.002661614845769 0.002548216826698 + 29 -0.001640400997441 0.002126181305461 -0.001482717092247 + 29 -0.002648125674762 -0.002406580938676 0.002939188334448 + 29 0.003233657449613 0.000521679748990 0.001130389532621 + 29 -0.002453459181521 0.000708444109642 -0.003244499749862 + 29 0.000012493796838 -0.001146928750311 0.001964708927365 + 29 -0.001821311622730 0.001796124674558 -0.003194419525846 + 29 -0.003511249540074 0.000073011710677 -0.001117518110750 + 29 0.001916765487068 0.001836041319105 -0.001403050627228 + 29 -0.000978469827612 0.000324045700864 0.000302905646462 + 29 -0.003578962814860 -0.002982883036164 -0.001399558854085 + 29 0.000768522795394 0.003177312028456 0.002516138512765 + 29 0.002704771114587 -0.002172320952029 0.000512197560020 + 29 0.003440523108765 -0.000723329439226 0.001998717127385 + 29 -0.003744421134010 -0.002440960403093 -0.001606606807284 + 29 -0.002258310547495 0.001751622834391 -0.002347674901532 + 29 -0.002741338879351 0.002530493907034 0.003320699644381 + 29 0.001530191857985 -0.000500571634008 -0.001852092683799 + 29 0.001982714283947 0.002775379679025 0.000966126376983 + 29 -0.000963028341109 0.002392416143067 -0.003045869406492 + 29 0.002766822200315 -0.000373600563682 -0.002541734450799 + 29 0.000495110657161 0.000976499418495 0.002768625823781 + 29 -0.000872260488370 0.002743665424028 -0.000812680426188 + 29 -0.002375544600030 0.002470640643595 0.002140745329201 + 29 0.003014177318179 -0.002166888076982 -0.000944624048524 + 29 0.002482696527484 -0.003393187068569 -0.000367086293689 + 29 -0.000844443811930 0.001819174148685 0.002245242973127 + 29 0.000347190233746 0.002130506960376 0.002480719914524 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459074E+06 + 29 0.1661387364E+03 -0.1678610891E+04 0.1899956260E+02 + 29 0.1661689301E+03 -0.1678474851E+04 0.1900012620E+02 + 29 0.1661696434E+03 -0.1678441429E+04 0.1900022958E+02 + 29 0.1661809344E+03 -0.1678361381E+04 0.1900072312E+02 + 29 0.1661958332E+03 -0.1678340031E+04 0.1900031066E+02 + 29 0.1661900149E+03 -0.1678326476E+04 0.1900094011E+02 + 29 0.1661464811E+03 -0.1678560850E+04 0.1900028007E+02 + 29 0.1661465364E+03 -0.1678625412E+04 0.1899835852E+02 + 29 0.1661656522E+03 -0.1678505153E+04 0.1899968854E+02 + 29 0.1661392322E+03 -0.1678686457E+04 0.1899719871E+02 + 29 0.1661989677E+03 -0.1678271821E+04 0.1900129024E+02 + 29 0.1661552372E+03 -0.1678549224E+04 0.1899994571E+02 + 29 0.1661756465E+03 -0.1678373994E+04 0.1900074628E+02 + 29 0.1661712575E+03 -0.1678347953E+04 0.1900084631E+02 + 29 0.1661673369E+03 -0.1678464883E+04 0.1899969265E+02 + 29 0.1662069151E+03 -0.1678285395E+04 0.1900119219E+02 + 29 0.1661813407E+03 -0.1678415071E+04 0.1900047765E+02 + 29 0.1661292911E+03 -0.1678593113E+04 0.1900052146E+02 + 29 0.1661461557E+03 -0.1678609779E+04 0.1899889175E+02 + 29 0.1661895709E+03 -0.1678371957E+04 0.1900014167E+02 + 29 0.1661726563E+03 -0.1678410365E+04 0.1900024759E+02 + 29 0.1661668578E+03 -0.1678560694E+04 0.1899855029E+02 + 29 0.1661285420E+03 -0.1678700802E+04 0.1899842433E+02 + 29 0.1661545262E+03 -0.1678433590E+04 0.1900093881E+02 + 29 0.1661371427E+03 -0.1678718475E+04 0.1899735404E+02 + 29 0.1661844856E+03 -0.1678321776E+04 0.1900042860E+02 + 29 0.1662056354E+03 -0.1678234624E+04 0.1900108968E+02 + 29 0.1661544005E+03 -0.1678590529E+04 0.1899850966E+02 + 29 0.1661724851E+03 -0.1678322500E+04 0.1900199934E+02 + 29 0.1661307802E+03 -0.1678613442E+04 0.1899840917E+02 + 29 0.1661858982E+03 -0.1678342704E+04 0.1900029248E+02 + 29 0.1661382818E+03 -0.1678615125E+04 0.1899923985E+02 + 29 0.1661611613E+03 -0.1678442487E+04 0.1900009410E+02 + 29 0.1661562263E+03 -0.1678420422E+04 0.1900147851E+02 + 29 0.1661636261E+03 -0.1678426562E+04 0.1899974612E+02 + 29 0.1661794063E+03 -0.1678431330E+04 0.1899977141E+02 + 29 0.1661911476E+03 -0.1678433245E+04 0.1899918093E+02 + 29 0.1662307278E+03 -0.1678228418E+04 0.1900106116E+02 + 29 0.1661819842E+03 -0.1678368788E+04 0.1900026298E+02 + 29 0.1661561473E+03 -0.1678435317E+04 0.1900064743E+02 + 29 0.1661539846E+03 -0.1678497209E+04 0.1900063476E+02 + 29 0.1661909206E+03 -0.1678350584E+04 0.1900039865E+02 + 29 0.1661669305E+03 -0.1678481962E+04 0.1899937673E+02 + 29 0.1661906549E+03 -0.1678313082E+04 0.1900112203E+02 + 29 0.1661667835E+03 -0.1678480643E+04 0.1899958302E+02 + 29 0.1661820833E+03 -0.1678382628E+04 0.1900071231E+02 + 29 0.1661548068E+03 -0.1678460538E+04 0.1899985068E+02 + 29 0.1661497609E+03 -0.1678578277E+04 0.1899928320E+02 + 29 0.1662137440E+03 -0.1678188065E+04 0.1900098002E+02 + 29 0.1661676330E+03 -0.1678481015E+04 0.1899975697E+02 + 29 0.1661786412E+03 -0.1678441875E+04 0.1899878312E+02 + 29 0.1661904244E+03 -0.1678296058E+04 0.1900122249E+02 + 29 0.1661574413E+03 -0.1678413453E+04 0.1900024381E+02 + 29 0.1661253677E+03 -0.1678632353E+04 0.1899926687E+02 + 29 0.1661448005E+03 -0.1678463339E+04 0.1899979877E+02 + 29 0.1661771638E+03 -0.1678347407E+04 0.1900084301E+02 + 29 0.1661943490E+03 -0.1678269766E+04 0.1900101338E+02 + 29 0.1661465510E+03 -0.1678479819E+04 0.1899964775E+02 + 29 0.1661464124E+03 -0.1678602748E+04 0.1899888105E+02 + 29 0.1661345675E+03 -0.1678523780E+04 0.1900041768E+02 + 29 0.1661756088E+03 -0.1678405841E+04 0.1899944805E+02 + 29 0.1661551085E+03 -0.1678492996E+04 0.1899950634E+02 + 29 0.1661749260E+03 -0.1678376392E+04 0.1900112674E+02 + 29 0.1661805624E+03 -0.1678460956E+04 0.1899919644E+02 + 29 0.1661511847E+03 -0.1678520113E+04 0.1899963099E+02 + 29 0.1661858623E+03 -0.1678368972E+04 0.1900014808E+02 + 29 0.1661696006E+03 -0.1678315305E+04 0.1900189998E+02 + 29 0.1661690462E+03 -0.1678446580E+04 0.1899944231E+02 + 29 0.1661329757E+03 -0.1678689534E+04 0.1899835443E+02 + 29 0.1661842530E+03 -0.1678309966E+04 0.1900131501E+02 + 29 0.1661835289E+03 -0.1678453424E+04 0.1899940322E+02 + 29 0.1661642448E+03 -0.1678498756E+04 0.1899977843E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1700000000E+02, Etot,Ep,Ek (eV) = -0.3576808681E+06 -0.3576817664E+06 0.8982823860E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1700000000E+02 0.96520E+02 0.30000E+03 0.31186E+03 0.10000E+03 0.53016E+04 + TOTAL MOMENTUM + 0.40697E+00 -0.38101E+00 0.17125E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8291724397E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733327E+03 -0.462800E+00 -0.202918E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.462823E+00 0.733330E+03 -0.275295E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.202883E+00 -0.275283E+00 0.733520E+03 + Pressure Internal(Hartree/bohr^3) + -0.4671946047E-02 0.2948522823E-05 0.1292655979E-05 + 0.2948522823E-05 -0.4671969338E-02 0.1753838857E-05 + 0.1292655979E-05 0.1753838857E-05 -0.4673177991E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998319907671776 0.999089693412458 0.004605247577826 1 1 1 + 29 0.165056319462538 0.171230067740605 0.995507540441781 1 1 1 + 29 0.162207235885004 0.997386404670626 0.250584426410369 1 1 1 + 29 0.003593102284536 0.163567443132108 0.255416235348499 1 1 1 + 29 0.996026482569323 0.001380575621298 0.492058751834845 1 1 1 + 29 0.163647684045351 0.163866921801783 0.497332136390584 1 1 1 + 29 0.170260014254255 0.997920644755551 0.743980251326497 1 1 1 + 29 0.002444031185818 0.167779832771354 0.743551430646340 1 1 1 + 29 0.998290804349572 0.329991207819504 0.001272620692701 1 1 1 + 29 0.161686757586833 0.495619362121141 0.006679334896129 1 1 1 + 29 0.171347259749472 0.333687608332348 0.257187105871727 1 1 1 + 29 0.002509086035640 0.503802943991464 0.252266406194193 1 1 1 + 29 0.000835070469837 0.334362210902793 0.506265523795640 1 1 1 + 29 0.164483831831882 0.497829617631708 0.505016714079541 1 1 1 + 29 0.171251463070268 0.334094287936699 0.746187457702591 1 1 1 + 29 0.995734865395491 0.495081533487501 0.750190238674926 1 1 1 + 29 0.999184978303797 0.671080766715142 0.996441092761175 1 1 1 + 29 0.164009319566446 0.830004532477246 0.997467841885672 1 1 1 + 29 0.168732184809662 0.665991084272120 0.256455191121757 1 1 1 + 29 0.997277466640869 0.832438887199016 0.253727102499230 1 1 1 + 29 0.998013285357627 0.665070573661649 0.503778852850876 1 1 1 + 29 0.171580162630053 0.834282434454239 0.497938188519150 1 1 1 + 29 0.161563384070391 0.664751249460779 0.755516393219237 1 1 1 + 29 0.998717188355656 0.835993742528786 0.744077609501686 1 1 1 + 29 0.335471424983432 0.004832905797672 0.002974860095651 1 1 1 + 29 0.504012898984201 0.163094646343427 0.991941098504274 1 1 1 + 29 0.503680290515971 0.995454544346956 0.244599080593567 1 1 1 + 29 0.329098207848846 0.168881154178644 0.254528343456512 1 1 1 + 29 0.334901226368412 0.999916783337924 0.500792884063399 1 1 1 + 29 0.504801395884073 0.169370530220356 0.496916482761911 1 1 1 + 29 0.503899425530675 0.997190525243531 0.743576879593141 1 1 1 + 29 0.334616132635205 0.162380356617101 0.752465323165374 1 1 1 + 29 0.329627554656494 0.327941681485323 0.006815879524303 1 1 1 + 29 0.500793155050028 0.497868914078773 0.004404550756968 1 1 1 + 29 0.502502610726302 0.332713524041454 0.242835470519574 1 1 1 + 29 0.332561163915731 0.500848366534091 0.254277917895474 1 1 1 + 29 0.335694030469920 0.337463050523256 0.496199648170153 1 1 1 + 29 0.496658760106274 0.494877842154148 0.505620916392072 1 1 1 + 29 0.503008549818809 0.336576937565311 0.751039565554388 1 1 1 + 29 0.336802760059112 0.498738863239633 0.754926234137584 1 1 1 + 29 0.337422601479094 0.670074768248914 0.006776004306462 1 1 1 + 29 0.502297836539607 0.833426092957537 0.007293068215053 1 1 1 + 29 0.496863994855420 0.667782047160875 0.253136154756541 1 1 1 + 29 0.334889752192210 0.835397001686980 0.257178351704256 1 1 1 + 29 0.336490866144384 0.663216989200387 0.504193829371189 1 1 1 + 29 0.497246237447787 0.836624994889134 0.496246005662066 1 1 1 + 29 0.495969380635257 0.663071780399665 0.755782997022816 1 1 1 + 29 0.337561546253291 0.834210718292055 0.751620309151043 1 1 1 + 29 0.663035253468200 0.000967251783796 0.993384653205480 1 1 1 + 29 0.833020381246708 0.165491249476615 0.004651112616137 1 1 1 + 29 0.831432268705556 0.002403150552855 0.243423120704032 1 1 1 + 29 0.661986833909967 0.166939592920625 0.247751435975861 1 1 1 + 29 0.669009456261263 0.002442284805528 0.497291139481018 1 1 1 + 29 0.832402503660689 0.166590753663420 0.500524036281524 1 1 1 + 29 0.828228376255012 0.995645971834958 0.747154532619395 1 1 1 + 29 0.667139551032073 0.170814703859982 0.755674488843856 1 1 1 + 29 0.670169392299058 0.329867564253639 0.001645883285998 1 1 1 + 29 0.837977299749643 0.498811631699818 0.003614267859155 1 1 1 + 29 0.828166401413903 0.330040716975089 0.245710687048377 1 1 1 + 29 0.663535301791138 0.502307755814841 0.245138765874731 1 1 1 + 29 0.662449443516822 0.336574456609686 0.507177427430647 1 1 1 + 29 0.835566877325508 0.499497478052602 0.497049767492350 1 1 1 + 29 0.836482876473123 0.337339887609370 0.751855992248973 1 1 1 + 29 0.664953102685714 0.503113783614895 0.743194457441500 1 1 1 + 29 0.670574208478239 0.666149625527853 0.994536976351710 1 1 1 + 29 0.834272757272119 0.834292943383373 0.005496293703069 1 1 1 + 29 0.832274169371162 0.670578278848927 0.248720956965451 1 1 1 + 29 0.662954032126363 0.836965954101134 0.254084094455087 1 1 1 + 29 0.671225129394103 0.663505566385305 0.498004831254316 1 1 1 + 29 0.837216032569613 0.828560641014746 0.499407340791800 1 1 1 + 29 0.832047526905141 0.669203631237325 0.754390351468999 1 1 1 + 29 0.667437594017254 0.836864103117094 0.755713499650766 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001680092328224 -0.000910306587542 0.004605247577827 1 1 1 + 29 0.165056319462538 0.171230067740605 -0.004492459558219 1 1 1 + 29 0.162207235885004 -0.002613595329374 0.250584426410369 1 1 1 + 29 0.003593102284536 0.163567443132108 0.255416235348499 1 1 1 + 29 -0.003973517430677 0.001380575621298 0.492058751834845 1 1 1 + 29 0.163647684045351 0.163866921801783 0.497332136390584 1 1 1 + 29 0.170260014254255 -0.002079355244448 0.743980251326498 1 1 1 + 29 0.002444031185818 0.167779832771354 0.743551430646339 1 1 1 + 29 -0.001709195650428 0.329991207819504 0.001272620692701 1 1 1 + 29 0.161686757586833 0.495619362121140 0.006679334896129 1 1 1 + 29 0.171347259749472 0.333687608332348 0.257187105871728 1 1 1 + 29 0.002509086035640 0.503802943991464 0.252266406194192 1 1 1 + 29 0.000835070469837 0.334362210902794 0.506265523795640 1 1 1 + 29 0.164483831831882 0.497829617631708 0.505016714079542 1 1 1 + 29 0.171251463070268 0.334094287936700 0.746187457702591 1 1 1 + 29 -0.004265134604508 0.495081533487501 0.750190238674926 1 1 1 + 29 -0.000815021696203 0.671080766715142 -0.003558907238825 1 1 1 + 29 0.164009319566447 0.830004532477246 -0.002532158114328 1 1 1 + 29 0.168732184809662 0.665991084272120 0.256455191121757 1 1 1 + 29 -0.002722533359131 0.832438887199017 0.253727102499230 1 1 1 + 29 -0.001986714642372 0.665070573661649 0.503778852850876 1 1 1 + 29 0.171580162630053 0.834282434454239 0.497938188519150 1 1 1 + 29 0.161563384070390 0.664751249460779 0.755516393219237 1 1 1 + 29 -0.001282811644344 0.835993742528786 0.744077609501686 1 1 1 + 29 0.335471424983432 0.004832905797671 0.002974860095651 1 1 1 + 29 0.504012898984202 0.163094646343427 -0.008058901495725 1 1 1 + 29 0.503680290515971 -0.004545455653044 0.244599080593567 1 1 1 + 29 0.329098207848846 0.168881154178645 0.254528343456512 1 1 1 + 29 0.334901226368412 -0.000083216662076 0.500792884063399 1 1 1 + 29 0.504801395884072 0.169370530220356 0.496916482761912 1 1 1 + 29 0.503899425530675 -0.002809474756470 0.743576879593142 1 1 1 + 29 0.334616132635205 0.162380356617102 0.752465323165374 1 1 1 + 29 0.329627554656494 0.327941681485323 0.006815879524303 1 1 1 + 29 0.500793155050028 0.497868914078773 0.004404550756968 1 1 1 + 29 0.502502610726303 0.332713524041454 0.242835470519574 1 1 1 + 29 0.332561163915731 0.500848366534091 0.254277917895474 1 1 1 + 29 0.335694030469920 0.337463050523255 0.496199648170153 1 1 1 + 29 0.496658760106275 0.494877842154148 0.505620916392072 1 1 1 + 29 0.503008549818809 0.336576937565311 0.751039565554388 1 1 1 + 29 0.336802760059112 0.498738863239633 0.754926234137583 1 1 1 + 29 0.337422601479094 0.670074768248914 0.006776004306462 1 1 1 + 29 0.502297836539606 0.833426092957537 0.007293068215053 1 1 1 + 29 0.496863994855420 0.667782047160875 0.253136154756541 1 1 1 + 29 0.334889752192210 0.835397001686980 0.257178351704256 1 1 1 + 29 0.336490866144384 0.663216989200386 0.504193829371190 1 1 1 + 29 0.497246237447787 0.836624994889135 0.496246005662066 1 1 1 + 29 0.495969380635258 0.663071780399665 0.755782997022816 1 1 1 + 29 0.337561546253290 0.834210718292056 0.751620309151043 1 1 1 + 29 0.663035253468200 0.000967251783796 -0.006615346794519 1 1 1 + 29 0.833020381246708 0.165491249476614 0.004651112616137 1 1 1 + 29 0.831432268705556 0.002403150552855 0.243423120704033 1 1 1 + 29 0.661986833909967 0.166939592920625 0.247751435975861 1 1 1 + 29 0.669009456261264 0.002442284805528 0.497291139481017 1 1 1 + 29 0.832402503660690 0.166590753663421 0.500524036281524 1 1 1 + 29 0.828228376255012 -0.004354028165042 0.747154532619395 1 1 1 + 29 0.667139551032073 0.170814703859982 0.755674488843856 1 1 1 + 29 0.670169392299058 0.329867564253639 0.001645883285998 1 1 1 + 29 0.837977299749643 0.498811631699818 0.003614267859155 1 1 1 + 29 0.828166401413903 0.330040716975089 0.245710687048378 1 1 1 + 29 0.663535301791138 0.502307755814841 0.245138765874731 1 1 1 + 29 0.662449443516822 0.336574456609686 0.507177427430647 1 1 1 + 29 0.835566877325508 0.499497478052601 0.497049767492350 1 1 1 + 29 0.836482876473123 0.337339887609371 0.751855992248973 1 1 1 + 29 0.664953102685714 0.503113783614895 0.743194457441500 1 1 1 + 29 0.670574208478239 0.666149625527852 -0.005463023648290 1 1 1 + 29 0.834272757272119 0.834292943383372 0.005496293703069 1 1 1 + 29 0.832274169371162 0.670578278848927 0.248720956965451 1 1 1 + 29 0.662954032126364 0.836965954101134 0.254084094455088 1 1 1 + 29 0.671225129394103 0.663505566385306 0.498004831254316 1 1 1 + 29 0.837216032569613 0.828560641014746 0.499407340791800 1 1 1 + 29 0.832047526905141 0.669203631237325 0.754390351468998 1 1 1 + 29 0.667437594017254 0.836864103117094 0.755713499650766 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.221735913819002 -0.119841022463164 0.527920176061345 + 29 0.075492325313656 0.540296175507374 -0.217142370187922 + 29 -0.504992150106168 -0.056238740824657 0.220940876460979 + 29 0.341842592031782 -0.546884492101998 0.361515322395923 + 29 -0.084475963088173 0.280663697129537 -0.526759804939360 + 29 -0.423702600903503 -0.163458023784996 -0.301116953491944 + 29 0.378077796122342 -0.100363845128517 -0.400297865356915 + 29 0.296325129349392 0.333674911924011 -0.378861894578662 + 29 -0.195216636998599 -0.049238613996226 -0.180161681081822 + 29 -0.359959528216930 -0.297133661040522 0.328889739391991 + 29 0.689940742635805 0.003077853329589 0.142271786840354 + 29 0.254477781939062 0.330894171943553 0.011197525091891 + 29 0.123252937558033 0.163053708447121 0.619718305935613 + 29 -0.213605936098854 -0.342918622862140 0.002045445289869 + 29 0.145286230138558 0.112568998540910 -0.185133603626363 + 29 -0.412361906534552 -0.496270739221472 -0.206225675736589 + 29 0.021703695120368 0.368904304454014 -0.280730588182490 + 29 -0.317415353888308 -0.381864129107211 -0.198709437117866 + 29 0.108388514510633 -0.147938774369385 0.216936740284015 + 29 -0.351558616274463 0.089118526640879 0.103254381678583 + 29 -0.273328007632429 -0.055360500431164 0.035572180285757 + 29 0.397209527801171 0.252468883970079 -0.276526019782978 + 29 -0.491750636666227 0.054256383211144 0.246435537167358 + 29 -0.174516700737419 -0.058291312743527 -0.188776721801749 + 29 0.262372984609418 0.441660879632545 0.002864207006802 + 29 0.470428056852305 -0.361793824793669 -0.348544706713587 + 29 0.413828200286667 -0.734922542916233 -0.360437039666700 + 29 -0.467205740884324 0.436765641863594 0.068081113748907 + 29 -0.057909341060263 -0.310473614150459 0.197664300143294 + 29 0.467033012238358 0.198109012158215 -0.190719801442799 + 29 0.243894238253949 -0.274179610220095 -0.149595227323509 + 29 -0.081806971459963 -0.425419620226613 0.376371886805909 + 29 -0.456458728687913 -0.407474875188539 0.394862454399087 + 29 0.081538655940483 -0.125697178935018 0.161878064814276 + 29 0.243792812869397 0.022801452759336 -0.260446563306333 + 29 -0.087282786355561 0.037861429159376 0.299221543959630 + 29 0.020065572652051 0.548820032611085 -0.379335187004924 + 29 -0.349211863974135 -0.564636898755303 0.500230975842469 + 29 0.414226718154218 0.410597337314321 -0.352431818237315 + 29 0.525515333707774 -0.039102404012223 -0.251301900489898 + 29 0.506013666684114 0.273376802091209 0.201241213979723 + 29 0.181118068208596 0.112094695460822 0.479075036869748 + 29 -0.438769985945412 0.175978260408374 -0.070664752639522 + 29 0.274696285014202 0.060144713016723 0.502078370661666 + 29 0.343789096100377 -0.195682226313808 -0.103892995694562 + 29 -0.458685039496715 0.440499204480950 -0.422698073394727 + 29 -0.511028180964587 -0.421511806695830 0.213773072652934 + 29 0.246226141958567 0.141466317520806 -0.137118023761978 + 29 -0.435408182735300 0.078661914013341 -0.347439265066526 + 29 -0.180652959791431 0.092728844073713 0.449027545294354 + 29 0.122882350866725 0.166035737014954 -0.372763736795425 + 29 -0.330792340023024 0.111398643384871 -0.096495161147108 + 29 0.067906798345245 0.162984896445471 -0.089084950779448 + 29 0.113765742660157 -0.256365688070011 -0.002625574806929 + 29 -0.515926830933278 -0.478618938388754 -0.140776466977041 + 29 -0.243826783526806 0.249673399334678 0.489692045483492 + 29 0.199439744735645 -0.525688902066232 0.275661843334535 + 29 0.344009888628030 -0.192869538365292 0.023528125996203 + 29 -0.431476651160578 -0.246363832498799 -0.551522281035365 + 29 -0.283722134459637 0.146712623715492 -0.280165805379459 + 29 -0.573233902729988 0.155692848721811 0.507187812724856 + 29 0.251443604737317 0.051669444256117 0.111010712715157 + 29 0.478369958126028 0.436005656142690 0.061781103355544 + 29 -0.325658822791142 0.166320876097127 -0.542050380234493 + 29 0.380341665435908 -0.037942179693954 -0.368271835062765 + 29 0.206983381728887 -0.106024037365717 0.248586138246246 + 29 -0.022651651406045 0.406668315012653 0.054693234620450 + 29 -0.539399697776344 0.424306827016044 0.118568932805689 + 29 0.561445210617676 -0.341659466521457 -0.109979433471609 + 29 0.557536816316680 -0.451776041185685 0.009875394385375 + 29 -0.174838503800633 0.229625761541773 0.175953857546060 + 29 0.197022568248668 0.587368643218376 0.503373767037288 + Velocity (bohr/fs) + 29 -0.001013549373980 -0.000541588777788 0.001621685821711 + 29 -0.001491579583597 0.002882222860655 -0.002129101415663 + 29 -0.002858834407156 -0.002087497303168 -0.000075181669889 + 29 0.002424740088198 -0.001633628442587 0.002413779103015 + 29 -0.003171792801640 0.000662445683523 -0.003512946769383 + 29 -0.001775519928108 -0.002044375390292 -0.000969271689057 + 29 0.002339233703827 -0.001568063538780 -0.002666997413757 + 29 0.001515375084356 0.000328740531677 -0.002941881502159 + 29 -0.001070921758101 -0.002729606222556 0.001039075403421 + 29 -0.003529023631087 -0.003126581125995 0.003151773487215 + 29 0.002713939569042 0.000286392914368 0.003775171426350 + 29 0.001642506283164 0.002583394705318 0.001243570739512 + 29 0.000468978362282 0.000580146251240 0.002395291211221 + 29 -0.001460526936925 -0.001223609770054 0.002807801642940 + 29 0.003602650662292 0.000449598145778 -0.001815698301179 + 29 -0.002870814505047 -0.003265047865577 0.000468880619728 + 29 -0.000708714570408 0.003063684657226 -0.001500772442583 + 29 -0.001653712669651 -0.002119732196273 -0.001060203617918 + 29 0.001539982033706 -0.000302643516957 0.003230897827881 + 29 -0.001674456060712 -0.000914866290931 0.001914186207383 + 29 -0.001182663778090 -0.001232738745282 0.002047854123755 + 29 0.003423110777697 0.000346132523143 -0.000674132752209 + 29 -0.003401986508036 -0.001690310330089 0.002657433851401 + 29 -0.000777848372088 0.002343049660180 -0.002998872090038 + 29 0.001323926438341 0.003264410492628 0.001661233606266 + 29 0.002530141965353 -0.002371619879043 -0.003875243876552 + 29 0.002347483845996 -0.002513463866025 -0.002396679845067 + 29 -0.002704931591522 0.001081199192949 0.002401058390604 + 29 0.001421605139258 0.000483302979546 0.000086544129224 + 29 0.003200065645263 0.001920637034930 -0.001404432765349 + 29 0.002842848312399 -0.001893619085603 -0.003340645537232 + 29 0.001232200011938 -0.002835821971001 0.000693913214577 + 29 -0.002300708727697 -0.003815391056274 0.003106952290376 + 29 0.000528051201127 -0.001587257034705 0.002188367886089 + 29 0.001675161745086 -0.000562084078591 -0.003575140480074 + 29 -0.000493042437004 0.000645228018096 0.001875663057738 + 29 0.001937564539836 0.002487123543925 -0.001453336102099 + 29 -0.002186218979873 -0.003308978936296 0.002254311451650 + 29 0.001779143393419 0.002001508040733 0.001202802637525 + 29 0.001982823774372 -0.000985456147799 0.003210999629733 + 29 0.002524871058575 0.002364992004075 0.003428094363321 + 29 0.001610870479413 -0.000112323896231 0.003242780894028 + 29 -0.001849418861509 0.000624104868968 0.001871236088273 + 29 0.000807988627637 0.001635058965831 0.003141911453703 + 29 0.002042231198732 -0.002563144504277 0.002535555791795 + 29 -0.001484356884685 0.001967157876986 -0.001339411081663 + 29 -0.002460786500219 -0.002248256086242 0.002830336841259 + 29 0.003111342510814 0.000473145306746 0.001150339314192 + 29 -0.002291088322223 0.000674706348736 -0.003093721262328 + 29 0.000063154629531 -0.001154172740930 0.001806342246591 + 29 -0.001826153945980 0.001719903851305 -0.003037465875133 + 29 -0.003361044492978 0.000040638521976 -0.001071751988464 + 29 0.001866553189080 0.001760037858706 -0.001354841668875 + 29 -0.000994457969917 0.000390589006703 0.000298630076887 + 29 -0.003375156042823 -0.002799253897875 -0.001336949630668 + 29 0.000824303409095 0.003055244451386 0.002337753188976 + 29 0.002604519750456 -0.001989052290465 0.000426297846334 + 29 0.003287413995580 -0.000657234299120 0.001958930967403 + 29 -0.003561525332965 -0.002331698244123 -0.001425309459396 + 29 -0.002141846567668 0.001681636353460 -0.002230534859696 + 29 -0.002535305393555 0.002445225666219 0.003123575243634 + 29 0.001434511354421 -0.000506629883887 -0.001852922639277 + 29 0.001816065598112 0.002607595836638 0.000933007507550 + 29 -0.000855673870367 0.002306105062954 -0.002843507483852 + 29 0.002614561619703 -0.000356748423767 -0.002396395242412 + 29 0.000429020827183 0.000990174090158 0.002653685319964 + 29 -0.000851729958116 0.002584762122379 -0.000814822026358 + 29 -0.002185345417270 0.002310971868355 0.002072067210877 + 29 0.002806510484875 -0.002035161341080 -0.000897914272355 + 29 0.002285533066091 -0.003210535646308 -0.000363935364877 + 29 -0.000781703093421 0.001724790514565 0.002159133707211 + 29 0.000285996016569 0.001930557608828 0.002298402451392 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459072E+06 + 29 0.1661387754E+03 -0.1678631299E+04 0.1899969822E+02 + 29 0.1661695986E+03 -0.1678461935E+04 0.1900002771E+02 + 29 0.1661702340E+03 -0.1678436054E+04 0.1900020646E+02 + 29 0.1661821757E+03 -0.1678347228E+04 0.1900066469E+02 + 29 0.1661971112E+03 -0.1678311088E+04 0.1900014152E+02 + 29 0.1661921021E+03 -0.1678340514E+04 0.1900113146E+02 + 29 0.1661461821E+03 -0.1678545415E+04 0.1900018488E+02 + 29 0.1661469017E+03 -0.1678639601E+04 0.1899839158E+02 + 29 0.1661670575E+03 -0.1678542004E+04 0.1899992248E+02 + 29 0.1661384629E+03 -0.1678639177E+04 0.1899664949E+02 + 29 0.1662003643E+03 -0.1678227493E+04 0.1900101741E+02 + 29 0.1661559196E+03 -0.1678555493E+04 0.1900000495E+02 + 29 0.1661769706E+03 -0.1678381735E+04 0.1900087699E+02 + 29 0.1661724377E+03 -0.1678366309E+04 0.1900104544E+02 + 29 0.1661676871E+03 -0.1678459236E+04 0.1899961901E+02 + 29 0.1662090972E+03 -0.1678266851E+04 0.1900113938E+02 + 29 0.1661827572E+03 -0.1678413682E+04 0.1900052230E+02 + 29 0.1661290191E+03 -0.1678605696E+04 0.1900063652E+02 + 29 0.1661460411E+03 -0.1678617562E+04 0.1899889239E+02 + 29 0.1661916132E+03 -0.1678405032E+04 0.1900043190E+02 + 29 0.1661740330E+03 -0.1678438719E+04 0.1900050655E+02 + 29 0.1661677460E+03 -0.1678564358E+04 0.1899852904E+02 + 29 0.1661279164E+03 -0.1678678206E+04 0.1899813339E+02 + 29 0.1661548079E+03 -0.1678447314E+04 0.1900107995E+02 + 29 0.1661370349E+03 -0.1678721886E+04 0.1899718328E+02 + 29 0.1661854540E+03 -0.1678272209E+04 0.1900007391E+02 + 29 0.1662074780E+03 -0.1678182953E+04 0.1900077626E+02 + 29 0.1661552553E+03 -0.1678592245E+04 0.1899840407E+02 + 29 0.1661746098E+03 -0.1678380459E+04 0.1900253967E+02 + 29 0.1661302176E+03 -0.1678607273E+04 0.1899824994E+02 + 29 0.1661866516E+03 -0.1678309954E+04 0.1900006810E+02 + 29 0.1661384463E+03 -0.1678633507E+04 0.1899932547E+02 + 29 0.1661609427E+03 -0.1678385697E+04 0.1899964273E+02 + 29 0.1661572866E+03 -0.1678449357E+04 0.1900175952E+02 + 29 0.1661641626E+03 -0.1678426859E+04 0.1899970310E+02 + 29 0.1661809871E+03 -0.1678466598E+04 0.1900002175E+02 + 29 0.1661931908E+03 -0.1678428741E+04 0.1899910351E+02 + 29 0.1662333780E+03 -0.1678182245E+04 0.1900078284E+02 + 29 0.1661837716E+03 -0.1678383212E+04 0.1900033454E+02 + 29 0.1661569121E+03 -0.1678448834E+04 0.1900070723E+02 + 29 0.1661538644E+03 -0.1678464332E+04 0.1900037113E+02 + 29 0.1661925240E+03 -0.1678347997E+04 0.1900038510E+02 + 29 0.1661679250E+03 -0.1678498205E+04 0.1899948153E+02 + 29 0.1661924335E+03 -0.1678312825E+04 0.1900117191E+02 + 29 0.1661674123E+03 -0.1678487662E+04 0.1899959536E+02 + 29 0.1661838457E+03 -0.1678384955E+04 0.1900074633E+02 + 29 0.1661549462E+03 -0.1678427590E+04 0.1899959596E+02 + 29 0.1661498935E+03 -0.1678602387E+04 0.1899938471E+02 + 29 0.1662163576E+03 -0.1678174400E+04 0.1900095249E+02 + 29 0.1661692116E+03 -0.1678512425E+04 0.1899999841E+02 + 29 0.1661797930E+03 -0.1678440666E+04 0.1899876408E+02 + 29 0.1661923383E+03 -0.1678303657E+04 0.1900135393E+02 + 29 0.1661584954E+03 -0.1678440699E+04 0.1900047443E+02 + 29 0.1661256814E+03 -0.1678701393E+04 0.1899975427E+02 + 29 0.1661445500E+03 -0.1678427169E+04 0.1899955587E+02 + 29 0.1661783887E+03 -0.1678341764E+04 0.1900085571E+02 + 29 0.1661962878E+03 -0.1678261943E+04 0.1900102588E+02 + 29 0.1661466238E+03 -0.1678488284E+04 0.1899970902E+02 + 29 0.1661463846E+03 -0.1678577718E+04 0.1899862554E+02 + 29 0.1661344120E+03 -0.1678535089E+04 0.1900052725E+02 + 29 0.1661762136E+03 -0.1678363477E+04 0.1899914280E+02 + 29 0.1661561295E+03 -0.1678545357E+04 0.1899989100E+02 + 29 0.1661758768E+03 -0.1678364817E+04 0.1900114894E+02 + 29 0.1661820166E+03 -0.1678460938E+04 0.1899916528E+02 + 29 0.1661514204E+03 -0.1678514917E+04 0.1899961455E+02 + 29 0.1661876657E+03 -0.1678396110E+04 0.1900040839E+02 + 29 0.1661706715E+03 -0.1678323512E+04 0.1900212893E+02 + 29 0.1661699944E+03 -0.1678433254E+04 0.1899934036E+02 + 29 0.1661327642E+03 -0.1678678157E+04 0.1899818368E+02 + 29 0.1661856149E+03 -0.1678284170E+04 0.1900124930E+02 + 29 0.1661849852E+03 -0.1678472084E+04 0.1899955554E+02 + 29 0.1661652786E+03 -0.1678484505E+04 0.1899966837E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1800000000E+02, Etot,Ep,Ek (eV) = -0.3576808776E+06 -0.3576816991E+06 0.8214359814E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1800000000E+02 0.88263E+02 0.30000E+03 0.29944E+03 0.10000E+03 0.53899E+04 + TOTAL MOMENTUM + 0.40327E+00 -0.37755E+00 0.16989E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.4156226002E-03 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733240E+03 -0.485932E+00 -0.194237E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.485945E+00 0.733255E+03 -0.265727E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.194247E+00 -0.265731E+00 0.733455E+03 + Pressure Internal(Hartree/bohr^3) + -0.4671394791E-02 0.3095862699E-05 0.1237497303E-05 + 0.3095862699E-05 -0.4671487462E-02 0.1692931273E-05 + 0.1237497303E-05 0.1692931273E-05 -0.4672762854E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998272291681641 0.999064259351632 0.004717711531190 1 1 1 + 29 0.164983437986641 0.171366103677910 0.995354898079651 1 1 1 + 29 0.162072087771165 0.997285536821017 0.250576640062669 1 1 1 + 29 0.003708333352604 0.163492020372865 0.255588078189362 1 1 1 + 29 0.995873214761637 0.001410748387792 0.491808663062259 1 1 1 + 29 0.163564517564723 0.163768894984810 0.497264766244567 1 1 1 + 29 0.170370844339881 0.997845282084680 0.743790390244605 1 1 1 + 29 0.002515468625880 0.167793447632812 0.743341343646268 1 1 1 + 29 0.998240220004590 0.329859143468010 0.001350114790340 1 1 1 + 29 0.161518086253488 0.495469773535713 0.006905217956446 1 1 1 + 29 0.171474086819898 0.333701479244735 0.257460305022302 1 1 1 + 29 0.002586982823777 0.503925947627491 0.252356773991410 1 1 1 + 29 0.000856958483068 0.334389213342929 0.506433314873795 1 1 1 + 29 0.164414476926137 0.497772658820333 0.505220994981033 1 1 1 + 29 0.171425206090526 0.334115310510331 0.746057283775503 1 1 1 + 29 0.995598488834471 0.494926619720659 0.750226517249005 1 1 1 + 29 0.999150448127267 0.671226802758924 0.996334835658755 1 1 1 + 29 0.163931318992886 0.829904376486433 0.997392781857923 1 1 1 + 29 0.168806129218140 0.665977437380379 0.256688004973354 1 1 1 + 29 0.997198698439630 0.832393885857426 0.253865300916947 1 1 1 + 29 0.997957826455650 0.665011162521907 0.503927486724398 1 1 1 + 29 0.171743436007191 0.834297460450329 0.497892035618394 1 1 1 + 29 0.161401796061663 0.664668876302742 0.755707171251792 1 1 1 + 29 0.998680675835431 0.836107807130167 0.743861383216587 1 1 1 + 29 0.335533812846011 0.004988170268251 0.003095705390549 1 1 1 + 29 0.504132344339730 0.162982131466172 0.991662780041057 1 1 1 + 29 0.503791270972618 0.995337756342618 0.244428470632690 1 1 1 + 29 0.328970261235335 0.168930549084731 0.254702336548965 1 1 1 + 29 0.334970590633600 0.999942397157155 0.500797109260569 1 1 1 + 29 0.504953361794181 0.169462312559370 0.496816292051543 1 1 1 + 29 0.504035622776857 0.997100585090453 0.743335374348206 1 1 1 + 29 0.334676476188040 0.162245768732078 0.752511868733722 1 1 1 + 29 0.329519141087561 0.327759451011650 0.007037809747175 1 1 1 + 29 0.500818200089086 0.497792797397880 0.004562084781221 1 1 1 + 29 0.502582166242061 0.332686098983103 0.242578064831205 1 1 1 + 29 0.332537857231586 0.500879400838981 0.254411259106714 1 1 1 + 29 0.335787878125953 0.337579861315725 0.496097876243741 1 1 1 + 29 0.496555150778781 0.494721275120270 0.505779701938861 1 1 1 + 29 0.503091958286259 0.336671157916685 0.751130778608867 1 1 1 + 29 0.336895271005747 0.498691333733563 0.755162508327729 1 1 1 + 29 0.337541542474744 0.670187579490439 0.007023331172068 1 1 1 + 29 0.502374711378346 0.833419860987274 0.007523998916452 1 1 1 + 29 0.496777348959458 0.667811091638267 0.253273051079235 1 1 1 + 29 0.334927026694268 0.835475895246297 0.257401701778740 1 1 1 + 29 0.336587528770781 0.663094022985692 0.504379411485118 1 1 1 + 29 0.497177439241007 0.836717340015397 0.496152977730948 1 1 1 + 29 0.495853583311933 0.662965667002764 0.755986698264203 1 1 1 + 29 0.337710751389166 0.834232681158765 0.751705447883178 1 1 1 + 29 0.662927159464105 0.000999430911420 0.993163188603610 1 1 1 + 29 0.833024707196638 0.165434614567011 0.004777839580909 1 1 1 + 29 0.831342826442417 0.002485419807845 0.243206014834866 1 1 1 + 29 0.661826107127169 0.166940785754650 0.247674464228947 1 1 1 + 29 0.669099524959103 0.002526522210946 0.497193491778544 1 1 1 + 29 0.832353469227235 0.166611491975497 0.500545792839797 1 1 1 + 29 0.828068258692104 0.995513529567916 0.747058728625956 1 1 1 + 29 0.667181240449834 0.170961163686884 0.755839456281758 1 1 1 + 29 0.670294339296714 0.329774752385470 0.001674012186564 1 1 1 + 29 0.838134362479268 0.498781098210230 0.003756557720185 1 1 1 + 29 0.827996653251661 0.329929331985270 0.245612759309742 1 1 1 + 29 0.663433387240296 0.502388303812947 0.244979403598665 1 1 1 + 29 0.662330466114496 0.336691982238718 0.507399389760488 1 1 1 + 29 0.835634705845617 0.499472541246842 0.496913780784775 1 1 1 + 29 0.836567627730112 0.337463330665842 0.751923232496917 1 1 1 + 29 0.664913871189260 0.503224486475866 0.742993238946623 1 1 1 + 29 0.670698378420708 0.666132585429337 0.994366469225224 1 1 1 + 29 0.834292121894560 0.834341715913135 0.005686776440472 1 1 1 + 29 0.832233011729130 0.670700819295314 0.248661095265665 1 1 1 + 29 0.662851794233924 0.837075090199257 0.254233620140618 1 1 1 + 29 0.671357344863572 0.663409231823215 0.497940649699179 1 1 1 + 29 0.837323003645387 0.828408060605227 0.499380756470883 1 1 1 + 29 0.832010829647913 0.669285693159551 0.754545610799183 1 1 1 + 29 0.667450090363138 0.836953646483317 0.755875460420405 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001727708318360 -0.000935740648368 0.004717711531190 1 1 1 + 29 0.164983437986641 0.171366103677910 -0.004645101920349 1 1 1 + 29 0.162072087771165 -0.002714463178983 0.250576640062670 1 1 1 + 29 0.003708333352604 0.163492020372865 0.255588078189362 1 1 1 + 29 -0.004126785238363 0.001410748387792 0.491808663062259 1 1 1 + 29 0.163564517564723 0.163768894984809 0.497264766244567 1 1 1 + 29 0.170370844339881 -0.002154717915319 0.743790390244606 1 1 1 + 29 0.002515468625880 0.167793447632812 0.743341343646268 1 1 1 + 29 -0.001759779995410 0.329859143468010 0.001350114790340 1 1 1 + 29 0.161518086253488 0.495469773535713 0.006905217956446 1 1 1 + 29 0.171474086819897 0.333701479244736 0.257460305022303 1 1 1 + 29 0.002586982823777 0.503925947627491 0.252356773991410 1 1 1 + 29 0.000856958483068 0.334389213342930 0.506433314873795 1 1 1 + 29 0.164414476926137 0.497772658820333 0.505220994981033 1 1 1 + 29 0.171425206090526 0.334115310510331 0.746057283775503 1 1 1 + 29 -0.004401511165528 0.494926619720659 0.750226517249005 1 1 1 + 29 -0.000849551872732 0.671226802758924 -0.003665164341245 1 1 1 + 29 0.163931318992887 0.829904376486433 -0.002607218142078 1 1 1 + 29 0.168806129218140 0.665977437380379 0.256688004973354 1 1 1 + 29 -0.002801301560370 0.832393885857426 0.253865300916947 1 1 1 + 29 -0.002042173544349 0.665011162521907 0.503927486724398 1 1 1 + 29 0.171743436007190 0.834297460450330 0.497892035618394 1 1 1 + 29 0.161401796061663 0.664668876302742 0.755707171251792 1 1 1 + 29 -0.001319324164569 0.836107807130167 0.743861383216587 1 1 1 + 29 0.335533812846011 0.004988170268250 0.003095705390549 1 1 1 + 29 0.504132344339731 0.162982131466172 -0.008337219958943 1 1 1 + 29 0.503791270972618 -0.004662243657383 0.244428470632690 1 1 1 + 29 0.328970261235336 0.168930549084731 0.254702336548965 1 1 1 + 29 0.334970590633600 -0.000057602842845 0.500797109260569 1 1 1 + 29 0.504953361794181 0.169462312559370 0.496816292051544 1 1 1 + 29 0.504035622776858 -0.002899414909547 0.743335374348206 1 1 1 + 29 0.334676476188040 0.162245768732079 0.752511868733723 1 1 1 + 29 0.329519141087561 0.327759451011650 0.007037809747175 1 1 1 + 29 0.500818200089087 0.497792797397880 0.004562084781221 1 1 1 + 29 0.502582166242061 0.332686098983104 0.242578064831205 1 1 1 + 29 0.332537857231586 0.500879400838981 0.254411259106714 1 1 1 + 29 0.335787878125953 0.337579861315725 0.496097876243741 1 1 1 + 29 0.496555150778782 0.494721275120270 0.505779701938861 1 1 1 + 29 0.503091958286259 0.336671157916685 0.751130778608867 1 1 1 + 29 0.336895271005747 0.498691333733563 0.755162508327728 1 1 1 + 29 0.337541542474744 0.670187579490438 0.007023331172068 1 1 1 + 29 0.502374711378346 0.833419860987274 0.007523998916452 1 1 1 + 29 0.496777348959459 0.667811091638267 0.253273051079235 1 1 1 + 29 0.334927026694267 0.835475895246297 0.257401701778741 1 1 1 + 29 0.336587528770781 0.663094022985692 0.504379411485119 1 1 1 + 29 0.497177439241007 0.836717340015397 0.496152977730948 1 1 1 + 29 0.495853583311934 0.662965667002765 0.755986698264203 1 1 1 + 29 0.337710751389165 0.834232681158766 0.751705447883178 1 1 1 + 29 0.662927159464105 0.000999430911420 -0.006836811396389 1 1 1 + 29 0.833024707196638 0.165434614567011 0.004777839580909 1 1 1 + 29 0.831342826442417 0.002485419807845 0.243206014834867 1 1 1 + 29 0.661826107127169 0.166940785754650 0.247674464228947 1 1 1 + 29 0.669099524959104 0.002526522210946 0.497193491778544 1 1 1 + 29 0.832353469227235 0.166611491975498 0.500545792839797 1 1 1 + 29 0.828068258692104 -0.004486470432084 0.747058728625956 1 1 1 + 29 0.667181240449834 0.170961163686884 0.755839456281758 1 1 1 + 29 0.670294339296714 0.329774752385470 0.001674012186564 1 1 1 + 29 0.838134362479268 0.498781098210230 0.003756557720185 1 1 1 + 29 0.827996653251661 0.329929331985270 0.245612759309742 1 1 1 + 29 0.663433387240296 0.502388303812946 0.244979403598665 1 1 1 + 29 0.662330466114497 0.336691982238718 0.507399389760489 1 1 1 + 29 0.835634705845617 0.499472541246842 0.496913780784776 1 1 1 + 29 0.836567627730111 0.337463330665842 0.751923232496917 1 1 1 + 29 0.664913871189260 0.503224486475866 0.742993238946624 1 1 1 + 29 0.670698378420708 0.666132585429336 -0.005633530774777 1 1 1 + 29 0.834292121894560 0.834341715913135 0.005686776440473 1 1 1 + 29 0.832233011729130 0.670700819295314 0.248661095265665 1 1 1 + 29 0.662851794233925 0.837075090199257 0.254233620140618 1 1 1 + 29 0.671357344863572 0.663409231823216 0.497940649699179 1 1 1 + 29 0.837323003645387 0.828408060605226 0.499380756470883 1 1 1 + 29 0.832010829647913 0.669285693159551 0.754545610799183 1 1 1 + 29 0.667450090363138 0.836953646483317 0.755875460420406 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.226816278716812 -0.121501071434402 0.539296596641537 + 29 0.074824045555853 0.555352471379503 -0.223901439975362 + 29 -0.519244278236396 -0.058022403593792 0.224256181714579 + 29 0.352375953514599 -0.560173191914038 0.373510309445379 + 29 -0.086410034952064 0.286530610115254 -0.539877113246928 + 29 -0.434735944703472 -0.166934490195645 -0.309303001155131 + 29 0.387618648883931 -0.103890150438425 -0.412025852923437 + 29 0.303450148619857 0.340356484415674 -0.389519850149599 + 29 -0.198585723789793 -0.053205260123047 -0.183056234731812 + 29 -0.370473697815808 -0.302980019341718 0.337543806691531 + 29 0.708267885329286 0.002693743381941 0.149447973552473 + 29 0.259821316766758 0.337992042246037 0.011583843502654 + 29 0.125639794004950 0.168148960951573 0.633799067434547 + 29 -0.220953380762117 -0.352142220360509 0.004639609975581 + 29 0.152150381735196 0.117661226899727 -0.192398441451464 + 29 -0.426341131011398 -0.511181842242079 -0.211413074398710 + 29 0.021847834010468 0.380524015032886 -0.289096825938097 + 29 -0.325381546348476 -0.392707701134600 -0.203893936309698 + 29 0.111547421940668 -0.151437572923627 0.224215094853181 + 29 -0.361524515551833 0.090251859385322 0.108235089389948 + 29 -0.280130014839756 -0.056280831788482 0.037243353323560 + 29 0.408389938500926 0.257949089279911 -0.285894717041500 + 29 -0.505406763661433 0.056154795506238 0.254312661159953 + 29 -0.180105311251499 -0.056134197321310 -0.198368979400378 + 29 0.268963049651763 0.452675842126713 0.004532187835539 + 29 0.481956337204030 -0.371945915392881 -0.355948966486858 + 29 0.423687767056677 -0.754505344948753 -0.371414157929772 + 29 -0.478666808934171 0.447359088776465 0.070957074722362 + 29 -0.058210627027548 -0.316453515023093 0.200642355022993 + 29 0.479140873693392 0.202917463508232 -0.198495167087618 + 29 0.250962261416436 -0.284098479256943 -0.157417908562990 + 29 -0.082512473243251 -0.436661050972006 0.383114883089915 + 29 -0.467257379097076 -0.419910959491265 0.404895569500632 + 29 0.084765755671237 -0.131884839108531 0.166600869320667 + 29 0.251215604469198 0.024553864919567 -0.270722106747727 + 29 -0.088986655984203 0.039886767410986 0.308590290648461 + 29 0.021695240268896 0.562187572042210 -0.389239532624576 + 29 -0.359336808187255 -0.580658692936482 0.512916425904442 + 29 0.422955919357523 0.422261626154385 -0.360444069006524 + 29 0.539433006378437 -0.040265356637333 -0.255336404229559 + 29 0.519015683466440 0.279099484072112 0.207380162252892 + 29 0.186915319923234 0.115783165324358 0.492801260542002 + 29 -0.449300078985538 0.180061600932562 -0.072091412219253 + 29 0.279468054749030 0.064255859975936 0.517416252293652 + 29 0.353635824481929 -0.203619098223464 -0.104483611611857 + 29 -0.469029396123747 0.451349728865732 -0.432132351020526 + 29 -0.522983139831490 -0.430334133198028 0.218236347912230 + 29 0.253410087603356 0.144351478407499 -0.139751640314464 + 29 -0.447549362621732 0.081371079361276 -0.357220345115467 + 29 -0.183991134753678 0.093321983035854 0.459589201320103 + 29 0.123555254290809 0.170545816886734 -0.385926469442969 + 29 -0.341826888004239 0.114688769167814 -0.097647355803415 + 29 0.072190770011776 0.167770725812019 -0.092397817777196 + 29 0.114562254456533 -0.262082623513777 -0.002056082981412 + 29 -0.529628003467260 -0.490813506890472 -0.143624829274415 + 29 -0.248328700577418 0.259089606152732 0.505941726557099 + 29 0.205819085389326 -0.540021550584211 0.281213006952819 + 29 0.354051267883290 -0.197199394274274 0.022051873112857 + 29 -0.441428503473903 -0.253708549751386 -0.565249356382122 + 29 -0.293078258892501 0.151944386363750 -0.289007223883673 + 29 -0.589051571733256 0.160672811331468 0.522034412777621 + 29 0.258960266958623 0.052469734506413 0.112115378909320 + 29 0.492023958052323 0.449257424662611 0.063532356456189 + 29 -0.333631214248055 0.170420790685995 -0.556094138388301 + 29 0.392263179759272 -0.037545068989097 -0.377729563642434 + 29 0.212925917262393 -0.109558933169534 0.257435180609906 + 29 -0.023009804477578 0.419186047976079 0.055755703431511 + 29 -0.555456525540319 0.438107247007153 0.122839850373083 + 29 0.573424946653813 -0.350275877007545 -0.110537476492204 + 29 0.574387224986462 -0.464984047309007 0.008419163809586 + 29 -0.180635035810593 0.235440034704471 0.182904691507271 + 29 0.199725188583125 0.604860710807068 0.516228828920437 + Velocity (bohr/fs) + 29 -0.000941094744131 -0.000502635743785 0.001455820069188 + 29 -0.001500738782545 0.002701886135992 -0.002048507858711 + 29 -0.002688893572286 -0.002053935171462 -0.000138166761486 + 29 0.002305533882341 -0.001461971949318 0.002288833243988 + 29 -0.003121187041595 0.000575939730113 -0.003331546793129 + 29 -0.001638212318569 -0.001980290357402 -0.000874056416502 + 29 0.002210521422290 -0.001525933226295 -0.002528916925319 + 29 0.001417171187783 0.000229726186363 -0.002807809210076 + 29 -0.001005815558587 -0.002692430232210 0.001082388681656 + 29 -0.003395524774748 -0.003015024363667 0.003030533490656 + 29 0.002491765289861 0.000283203431949 0.003702319590939 + 29 0.001555464698877 0.002466497674859 0.001230047161766 + 29 0.000429546138281 0.000528036327801 0.002196420402138 + 29 -0.001386380575326 -0.001114201545562 0.002783661146151 + 29 0.003530406641089 0.000412992291113 -0.001746766678747 + 29 -0.002727282150137 -0.003094150657959 0.000524677453593 + 29 -0.000709084632583 0.002931314478209 -0.001406967818833 + 29 -0.001548219894720 -0.001991564407989 -0.000993928510806 + 29 0.001495843103947 -0.000257372139083 0.003141190764419 + 29 -0.001558750108838 -0.000932938680403 0.001868164048297 + 29 -0.001093824650488 -0.001206609069903 0.002020540735459 + 29 0.003279747393671 0.000270350233815 -0.000588212299384 + 29 -0.003231429417349 -0.001692127203325 0.002563947548281 + 29 -0.000720759972340 0.002340050077865 -0.002918796905895 + 29 0.001237081433996 0.003109679563380 0.001646459253509 + 29 0.002373180901967 -0.002247205866459 -0.003742592128864 + 29 0.002208442487079 -0.002279912394399 -0.002272328718689 + 29 -0.002547457560509 0.000945955110064 0.002361367101697 + 29 0.001426456465343 0.000568882033591 0.000028922883512 + 29 0.003038459997465 0.001847482201004 -0.001337228008945 + 29 0.002748672706149 -0.001798220602205 -0.003269196809837 + 29 0.001245501673124 -0.002689238572575 0.000579674335146 + 29 -0.002149738083655 -0.003665675773976 0.002967034156637 + 29 0.000499930688287 -0.001537349185704 0.002123367232339 + 29 0.001590606594286 -0.000564208392978 -0.003469730009883 + 29 -0.000463787291319 0.000628792064612 0.001773335893160 + 29 0.001915598696456 0.002307854992924 -0.001331527888160 + 29 -0.002066934995184 -0.003118025151725 0.002090946763198 + 29 0.001644842723378 0.001865988925980 0.001294720045211 + 29 0.001814300022847 -0.000965979374641 0.003256868929611 + 29 0.002357574636903 0.002266530074981 0.003341406621933 + 29 0.001544987306581 -0.000143953599756 0.003077150387336 + 29 -0.001707267537181 0.000568083434610 0.001876180140619 + 29 0.000722142463833 0.001603784205343 0.002970310581081 + 29 0.001925725457077 -0.002484930646026 0.002544389511863 + 29 -0.001339556011324 0.001823494431896 -0.001206220133690 + 29 -0.002292735989899 -0.002107986757074 0.002745243595218 + 29 0.003014266929962 0.000428403140551 0.001180397140742 + 29 -0.002146020349308 0.000646270838457 -0.002967499222157 + 29 0.000114730323855 -0.001171223503406 0.001661611094886 + 29 -0.001846283370722 0.001657613902427 -0.002903988939209 + 29 -0.003237192686472 0.000008001536566 -0.001035164604206 + 29 0.001831124216487 0.001698248862367 -0.001317725389726 + 29 -0.001018867771751 0.000461435130636 0.000296833016774 + 29 -0.003197905897825 -0.002637634967357 -0.001285276986139 + 29 0.000887811649011 0.002957328144926 0.002176201677084 + 29 0.002525113079675 -0.001820368222982 0.000343216236043 + 29 0.003160535269571 -0.000596077519563 0.001936243038686 + 29 -0.003407402937767 -0.002240998254270 -0.001253985312434 + 29 -0.002041752041815 0.001625080728730 -0.002130797722944 + 29 -0.002348312843072 0.002379834651710 0.002950735986402 + 29 0.001349743802505 -0.000517324897465 -0.001869500474458 + 29 0.001662427968487 0.002459584911138 0.000907399504575 + 29 -0.000754414496151 0.002238951687901 -0.002663133862468 + 29 0.002482588808217 -0.000343017612315 -0.002270024807841 + 29 0.000365485184741 0.001012798366968 0.002559476592471 + 29 -0.000838173092802 0.002445427549597 -0.000823873630218 + 29 -0.002010876365738 0.002168674780683 0.002020466738558 + 29 0.002621195324369 -0.001919498281973 -0.000858994206235 + 29 0.002104940786958 -0.003053045931448 -0.000363543940424 + 29 -0.000724461204452 0.001644103497313 0.002090034077888 + 29 0.000226950520800 0.001744280634704 0.002133751419657 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459015E+06 + 29 0.1661379108E+03 -0.1678582277E+04 0.1899914392E+02 + 29 0.1661707679E+03 -0.1678483920E+04 0.1900019776E+02 + 29 0.1661710436E+03 -0.1678437327E+04 0.1900016065E+02 + 29 0.1661840671E+03 -0.1678370936E+04 0.1900085789E+02 + 29 0.1661999199E+03 -0.1678372967E+04 0.1900062443E+02 + 29 0.1661932033E+03 -0.1678312909E+04 0.1900094466E+02 + 29 0.1661469844E+03 -0.1678579592E+04 0.1900036752E+02 + 29 0.1661471925E+03 -0.1678641529E+04 0.1899822464E+02 + 29 0.1661663246E+03 -0.1678476725E+04 0.1899940473E+02 + 29 0.1661406798E+03 -0.1678765693E+04 0.1899763418E+02 + 29 0.1662032099E+03 -0.1678282134E+04 0.1900159426E+02 + 29 0.1661562369E+03 -0.1678535621E+04 0.1899980065E+02 + 29 0.1661775125E+03 -0.1678353308E+04 0.1900062224E+02 + 29 0.1661727300E+03 -0.1678335831E+04 0.1900081919E+02 + 29 0.1661680562E+03 -0.1678457784E+04 0.1899960326E+02 + 29 0.1662125377E+03 -0.1678317114E+04 0.1900158567E+02 + 29 0.1661838734E+03 -0.1678400428E+04 0.1900037373E+02 + 29 0.1661285255E+03 -0.1678589355E+04 0.1900041470E+02 + 29 0.1661456598E+03 -0.1678599406E+04 0.1899861155E+02 + 29 0.1661917055E+03 -0.1678343551E+04 0.1899983514E+02 + 29 0.1661735563E+03 -0.1678372652E+04 0.1899989995E+02 + 29 0.1661687525E+03 -0.1678567041E+04 0.1899840606E+02 + 29 0.1661289264E+03 -0.1678739994E+04 0.1899856271E+02 + 29 0.1661539403E+03 -0.1678407430E+04 0.1900071567E+02 + 29 0.1661369859E+03 -0.1678739480E+04 0.1899720106E+02 + 29 0.1661887035E+03 -0.1678351425E+04 0.1900093593E+02 + 29 0.1662116083E+03 -0.1678254149E+04 0.1900150048E+02 + 29 0.1661560093E+03 -0.1678598125E+04 0.1899849685E+02 + 29 0.1661733817E+03 -0.1678272329E+04 0.1900176010E+02 + 29 0.1661304383E+03 -0.1678634121E+04 0.1899842066E+02 + 29 0.1661889376E+03 -0.1678353848E+04 0.1900051230E+02 + 29 0.1661378556E+03 -0.1678611842E+04 0.1899914112E+02 + 29 0.1661639440E+03 -0.1678506027E+04 0.1900076221E+02 + 29 0.1661569021E+03 -0.1678390648E+04 0.1900140206E+02 + 29 0.1661644420E+03 -0.1678420706E+04 0.1899973337E+02 + 29 0.1661801962E+03 -0.1678387651E+04 0.1899940939E+02 + 29 0.1661955797E+03 -0.1678446626E+04 0.1899927405E+02 + 29 0.1662381429E+03 -0.1678264188E+04 0.1900159202E+02 + 29 0.1661842364E+03 -0.1678346846E+04 0.1900015953E+02 + 29 0.1661563568E+03 -0.1678410353E+04 0.1900054146E+02 + 29 0.1661555345E+03 -0.1678522256E+04 0.1900092107E+02 + 29 0.1661936063E+03 -0.1678338699E+04 0.1900037414E+02 + 29 0.1661678171E+03 -0.1678455593E+04 0.1899911010E+02 + 29 0.1661940264E+03 -0.1678310035E+04 0.1900120304E+02 + 29 0.1661677426E+03 -0.1678482349E+04 0.1899952285E+02 + 29 0.1661853078E+03 -0.1678370919E+04 0.1900069402E+02 + 29 0.1661568370E+03 -0.1678494395E+04 0.1900019073E+02 + 29 0.1661489450E+03 -0.1678565406E+04 0.1899900468E+02 + 29 0.1662187208E+03 -0.1678179187E+04 0.1900112883E+02 + 29 0.1661688245E+03 -0.1678446850E+04 0.1899942383E+02 + 29 0.1661810802E+03 -0.1678439291E+04 0.1899868998E+02 + 29 0.1661933447E+03 -0.1678276939E+04 0.1900125925E+02 + 29 0.1661579033E+03 -0.1678385560E+04 0.1900006266E+02 + 29 0.1661226330E+03 -0.1678588266E+04 0.1899873273E+02 + 29 0.1661464857E+03 -0.1678508170E+04 0.1900016560E+02 + 29 0.1661795317E+03 -0.1678345494E+04 0.1900096237E+02 + 29 0.1661980053E+03 -0.1678248201E+04 0.1900100751E+02 + 29 0.1661463823E+03 -0.1678483728E+04 0.1899959080E+02 + 29 0.1661483815E+03 -0.1678652946E+04 0.1899916692E+02 + 29 0.1661338559E+03 -0.1678519910E+04 0.1900038435E+02 + 29 0.1661792230E+03 -0.1678456234E+04 0.1899991231E+02 + 29 0.1661547090E+03 -0.1678467740E+04 0.1899916603E+02 + 29 0.1661774891E+03 -0.1678383185E+04 0.1900127693E+02 + 29 0.1661835182E+03 -0.1678478662E+04 0.1899928610E+02 + 29 0.1661521109E+03 -0.1678522053E+04 0.1899960399E+02 + 29 0.1661879102E+03 -0.1678344293E+04 0.1899991976E+02 + 29 0.1661707997E+03 -0.1678283074E+04 0.1900178687E+02 + 29 0.1661713633E+03 -0.1678454741E+04 0.1899949692E+02 + 29 0.1661333320E+03 -0.1678700356E+04 0.1899828151E+02 + 29 0.1661882940E+03 -0.1678325067E+04 0.1900161415E+02 + 29 0.1661852264E+03 -0.1678426311E+04 0.1899909530E+02 + 29 0.1661664386E+03 -0.1678483935E+04 0.1899968762E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1900000000E+02, Etot,Ep,Ek (eV) = -0.3576808778E+06 -0.3576816395E+06 0.7616694634E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1900000000E+02 0.81841E+02 0.30000E+03 0.28799E+03 0.10000E+03 0.54717E+04 + TOTAL MOMENTUM + 0.40318E+00 -0.37738E+00 0.17001E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9387058376E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733087E+03 -0.510452E+00 -0.186069E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.510426E+00 0.733113E+03 -0.261760E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.186103E+00 -0.261739E+00 0.733326E+03 + Pressure Internal(Hartree/bohr^3) + -0.4670420871E-02 0.3251954961E-05 0.1185531294E-05 + 0.3251954961E-05 -0.4670583574E-02 0.1667576296E-05 + 0.1185531294E-05 0.1667576296E-05 -0.4671939318E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998228026265201 0.999040619842106 0.004818450546779 1 1 1 + 29 0.164909798624864 0.171493859564040 0.995207539111505 1 1 1 + 29 0.161944712557686 0.997185873901813 0.250564192066591 1 1 1 + 29 0.003818197257530 0.163424707196206 0.255751432021071 1 1 1 + 29 0.995721753361821 0.001436806041067 0.491570851109658 1 1 1 + 29 0.163487741326474 0.163673581158241 0.497204131957224 1 1 1 + 29 0.170475832925871 0.997771664122044 0.743609894708861 1 1 1 + 29 0.002582393112608 0.167802261506890 0.743140230613787 1 1 1 + 29 0.998192604089870 0.329728339199334 0.001431135117233 1 1 1 + 29 0.161355244108187 0.495324997838354 0.007123152611926 1 1 1 + 29 0.171590536955209 0.333715258183584 0.257729305794304 1 1 1 + 29 0.002660949899827 0.504043754257478 0.252446545012437 1 1 1 + 29 0.000877008121301 0.334413764394961 0.506587186726874 1 1 1 + 29 0.164348476068710 0.497720835380131 0.505424377659319 1 1 1 + 29 0.171596145398999 0.334134609395137 0.745931645978424 1 1 1 + 29 0.995468594096408 0.494779443908976 0.750267077010387 1 1 1 + 29 0.999115748618020 0.671366958194852 0.996235044141194 1 1 1 + 29 0.163858163030401 0.829810091120272 0.997322282338915 1 1 1 + 29 0.168878227670131 0.665965956393870 0.256915214452383 1 1 1 + 29 0.997125282013986 0.832347802089108 0.254000692711384 1 1 1 + 29 0.997906492552695 0.664952769435008 0.504074758432072 1 1 1 + 29 0.171900372476743 0.834308829415964 0.497852045587577 1 1 1 + 29 0.161247891627187 0.664586042898407 0.755891880026365 1 1 1 + 29 0.998646818777593 0.836222207403284 0.743650155464420 1 1 1 + 29 0.335592204302317 0.005136511501626 0.003215981926939 1 1 1 + 29 0.504244598502967 0.162875246078831 0.991393000720530 1 1 1 + 29 0.503895906216002 0.995231950863175 0.244266300987409 1 1 1 + 29 0.328849493269035 0.168973510114761 0.254874162618869 1 1 1 + 29 0.335040494839806 0.999972324697332 0.500797119782336 1 1 1 + 29 0.505098048245727 0.169550904475242 0.496720647447020 1 1 1 + 29 0.504167785242626 0.997014960520327 0.743098109942482 1 1 1 + 29 0.334737734042854 0.162117799606552 0.752550215723111 1 1 1 + 29 0.329417670412506 0.327583792496718 0.007250397844642 1 1 1 + 29 0.500841964519123 0.497718818876925 0.004715515145832 1 1 1 + 29 0.502657905580620 0.332658438981133 0.242327333040755 1 1 1 + 29 0.332515883215841 0.500909757057946 0.254537620646778 1 1 1 + 29 0.335881055106663 0.337688372112014 0.496004647630589 1 1 1 + 29 0.496456960132531 0.494573421649771 0.505927132845102 1 1 1 + 29 0.503169139880501 0.336759118677511 0.751229175632889 1 1 1 + 29 0.336979894655907 0.498644552285059 0.755403198386105 1 1 1 + 29 0.337652777319617 0.670296055183765 0.007265348990844 1 1 1 + 29 0.502448677470080 0.833412038411691 0.007743712915164 1 1 1 + 29 0.496697310104821 0.667837510551090 0.253410918915063 1 1 1 + 29 0.334960256746335 0.835553583104045 0.257613349852723 1 1 1 + 29 0.336678879481804 0.662974379277825 0.504566451929143 1 1 1 + 29 0.497115453282565 0.836803027158816 0.496069356281311 1 1 1 + 29 0.495745535152143 0.662865972440914 0.756185034401876 1 1 1 + 29 0.337855836585952 0.834252544349825 0.751793176787831 1 1 1 + 29 0.662825732195809 0.001030348803555 0.992950066776897 1 1 1 + 29 0.833031582651878 0.165376900030316 0.004894453415026 1 1 1 + 29 0.831252011495434 0.002564987496332 0.242997835274364 1 1 1 + 29 0.661670778784550 0.166940374130423 0.247599837456482 1 1 1 + 29 0.669188233445678 0.002608089040607 0.497098160299524 1 1 1 + 29 0.832303029081147 0.166635804716048 0.500567507093473 1 1 1 + 29 0.827916156795901 0.995388453011968 0.746966305464700 1 1 1 + 29 0.667226230278337 0.171103435118288 0.755993190768918 1 1 1 + 29 0.670415925331961 0.329689837203463 0.001696146860505 1 1 1 + 29 0.838285870621925 0.498753435177878 0.003897828151528 1 1 1 + 29 0.827833728240835 0.329821922775018 0.245527042518883 1 1 1 + 29 0.663335960491394 0.502466416464137 0.244826713300114 1 1 1 + 29 0.662220171928128 0.336806805750490 0.507609558905003 1 1 1 + 29 0.835698656149971 0.499446970343860 0.496775981562311 1 1 1 + 29 0.836645183425771 0.337580022965172 0.751988879734518 1 1 1 + 29 0.664879447333287 0.503332378003631 0.742804444926758 1 1 1 + 29 0.670816589761386 0.666116135870306 0.994204534150321 1 1 1 + 29 0.834308440494309 0.834391825391920 0.005871125744493 1 1 1 + 29 0.832192336459864 0.670817031986519 0.248600301736332 1 1 1 + 29 0.662757705295209 0.837177687181671 0.254379989199533 1 1 1 + 29 0.671481043174104 0.663318161022386 0.497879032662197 1 1 1 + 29 0.837421543142770 0.828262564592295 0.499354100251239 1 1 1 + 29 0.831976795966637 0.669364149126548 0.754696434260443 1 1 1 + 29 0.667459751757698 0.837034401547912 0.756025984790452 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001771973734799 -0.000959380157894 0.004818450546779 1 1 1 + 29 0.164909798624864 0.171493859564040 -0.004792460888495 1 1 1 + 29 0.161944712557686 -0.002814126098187 0.250564192066591 1 1 1 + 29 0.003818197257529 0.163424707196206 0.255751432021071 1 1 1 + 29 -0.004278246638180 0.001436806041067 0.491570851109658 1 1 1 + 29 0.163487741326473 0.163673581158241 0.497204131957224 1 1 1 + 29 0.170475832925871 -0.002228335877955 0.743609894708861 1 1 1 + 29 0.002582393112608 0.167802261506890 0.743140230613787 1 1 1 + 29 -0.001807395910130 0.329728339199334 0.001431135117233 1 1 1 + 29 0.161355244108188 0.495324997838354 0.007123152611926 1 1 1 + 29 0.171590536955208 0.333715258183584 0.257729305794305 1 1 1 + 29 0.002660949899827 0.504043754257478 0.252446545012437 1 1 1 + 29 0.000877008121301 0.334413764394962 0.506587186726874 1 1 1 + 29 0.164348476068710 0.497720835380131 0.505424377659319 1 1 1 + 29 0.171596145398999 0.334134609395138 0.745931645978424 1 1 1 + 29 -0.004531405903591 0.494779443908976 0.750267077010387 1 1 1 + 29 -0.000884251381980 0.671366958194852 -0.003764955858805 1 1 1 + 29 0.163858163030401 0.829810091120272 -0.002677717661085 1 1 1 + 29 0.168878227670131 0.665965956393870 0.256915214452384 1 1 1 + 29 -0.002874717986015 0.832347802089108 0.254000692711384 1 1 1 + 29 -0.002093507447304 0.664952769435008 0.504074758432071 1 1 1 + 29 0.171900372476743 0.834308829415964 0.497852045587577 1 1 1 + 29 0.161247891627187 0.664586042898407 0.755891880026365 1 1 1 + 29 -0.001353181222406 0.836222207403284 0.743650155464420 1 1 1 + 29 0.335592204302317 0.005136511501625 0.003215981926938 1 1 1 + 29 0.504244598502968 0.162875246078831 -0.008606999279470 1 1 1 + 29 0.503895906216002 -0.004768049136825 0.244266300987409 1 1 1 + 29 0.328849493269036 0.168973510114761 0.254874162618869 1 1 1 + 29 0.335040494839807 -0.000027675302668 0.500797119782336 1 1 1 + 29 0.505098048245727 0.169550904475241 0.496720647447021 1 1 1 + 29 0.504167785242626 -0.002985039479673 0.743098109942483 1 1 1 + 29 0.334737734042854 0.162117799606553 0.752550215723111 1 1 1 + 29 0.329417670412506 0.327583792496718 0.007250397844642 1 1 1 + 29 0.500841964519124 0.497718818876925 0.004715515145832 1 1 1 + 29 0.502657905580621 0.332658438981133 0.242327333040756 1 1 1 + 29 0.332515883215840 0.500909757057946 0.254537620646778 1 1 1 + 29 0.335881055106663 0.337688372112014 0.496004647630589 1 1 1 + 29 0.496456960132532 0.494573421649771 0.505927132845101 1 1 1 + 29 0.503169139880501 0.336759118677511 0.751229175632889 1 1 1 + 29 0.336979894655907 0.498644552285058 0.755403198386105 1 1 1 + 29 0.337652777319617 0.670296055183764 0.007265348990844 1 1 1 + 29 0.502448677470080 0.833412038411691 0.007743712915163 1 1 1 + 29 0.496697310104821 0.667837510551091 0.253410918915063 1 1 1 + 29 0.334960256746334 0.835553583104045 0.257613349852723 1 1 1 + 29 0.336678879481804 0.662974379277825 0.504566451929143 1 1 1 + 29 0.497115453282565 0.836803027158816 0.496069356281311 1 1 1 + 29 0.495745535152144 0.662865972440915 0.756185034401876 1 1 1 + 29 0.337855836585951 0.834252544349826 0.751793176787831 1 1 1 + 29 0.662825732195808 0.001030348803555 -0.007049933223103 1 1 1 + 29 0.833031582651878 0.165376900030316 0.004894453415026 1 1 1 + 29 0.831252011495434 0.002564987496332 0.242997835274364 1 1 1 + 29 0.661670778784550 0.166940374130423 0.247599837456482 1 1 1 + 29 0.669188233445679 0.002608089040607 0.497098160299524 1 1 1 + 29 0.832303029081147 0.166635804716048 0.500567507093473 1 1 1 + 29 0.827916156795901 -0.004611546988032 0.746966305464700 1 1 1 + 29 0.667226230278337 0.171103435118288 0.755993190768918 1 1 1 + 29 0.670415925331961 0.329689837203463 0.001696146860505 1 1 1 + 29 0.838285870621924 0.498753435177878 0.003897828151528 1 1 1 + 29 0.827833728240835 0.329821922775018 0.245527042518884 1 1 1 + 29 0.663335960491393 0.502466416464136 0.244826713300114 1 1 1 + 29 0.662220171928129 0.336806805750490 0.507609558905004 1 1 1 + 29 0.835698656149971 0.499446970343859 0.496775981562311 1 1 1 + 29 0.836645183425771 0.337580022965172 0.751988879734519 1 1 1 + 29 0.664879447333287 0.503332378003631 0.742804444926758 1 1 1 + 29 0.670816589761385 0.666116135870306 -0.005795465849680 1 1 1 + 29 0.834308440494309 0.834391825391920 0.005871125744493 1 1 1 + 29 0.832192336459864 0.670817031986519 0.248600301736332 1 1 1 + 29 0.662757705295209 0.837177687181670 0.254379989199533 1 1 1 + 29 0.671481043174104 0.663318161022387 0.497879032662197 1 1 1 + 29 0.837421543142770 0.828262564592295 0.499354100251239 1 1 1 + 29 0.831976795966637 0.669364149126548 0.754696434260443 1 1 1 + 29 0.667459751757698 0.837034401547912 0.756025984790452 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.230987666451527 -0.123374342791971 0.547829876433165 + 29 0.073404211235674 0.570153285025478 -0.230002704582940 + 29 -0.532179804367664 -0.060034893587208 0.227473600950773 + 29 0.362938666214579 -0.571701944451989 0.384795602196007 + 29 -0.089020026969824 0.292882009921389 -0.553537998649247 + 29 -0.443355769811949 -0.169604889401979 -0.316509855120857 + 29 0.395049846297458 -0.106240386007861 -0.422945148252004 + 29 0.309594288899850 0.346053937229278 -0.398801439777352 + 29 -0.201343457220950 -0.056962886383706 -0.185004580067218 + 29 -0.379220192740782 -0.310296693137809 0.346210597063078 + 29 0.724241928095208 0.002417255675289 0.155078836465838 + 29 0.264475243901333 0.343198215773498 0.011204550467336 + 29 0.125945852658220 0.171931263983237 0.644949102135007 + 29 -0.227263639597999 -0.361199978727742 0.006172702612875 + 29 0.158510699678764 0.122160932815580 -0.198462417564200 + 29 -0.438894806332253 -0.524763252055921 -0.214993859040833 + 29 0.023734919448901 0.388844683229378 -0.295727902720598 + 29 -0.331533654802454 -0.401204224723551 -0.207501907239318 + 29 0.114654940125788 -0.154835134961453 0.230713535531365 + 29 -0.370188059754653 0.091128354942787 0.112205521968736 + 29 -0.285589476578464 -0.057504145930829 0.037444598717714 + 29 0.417801909031793 0.263408873234626 -0.293808814088488 + 29 -0.518015562974733 0.056716196615679 0.260301514180455 + 29 -0.185149325494400 -0.054981662625864 -0.205297737642891 + 29 0.274390245232415 0.463175310195124 0.006196530805370 + 29 0.492147531501192 -0.381027688094326 -0.363768445832063 + 29 0.432416161889981 -0.770804162219043 -0.381933877494008 + 29 -0.486489326806979 0.454764627274603 0.073091842072825 + 29 -0.057950224330265 -0.320211847371008 0.204169770521864 + 29 0.489358143438121 0.207881133409243 -0.204593564489564 + 29 0.256839206386016 -0.293338031643831 -0.162885600558381 + 29 -0.082448442164442 -0.445602809291788 0.389829090020575 + 29 -0.478307848460221 -0.432699207812807 0.414936974535691 + 29 0.086858943861826 -0.138736603300568 0.173064981183265 + 29 0.257187550720405 0.026164923343185 -0.280375442739296 + 29 -0.090104047864952 0.041699992949255 0.315958894470009 + 29 0.022700265246984 0.574186748507741 -0.397863009689495 + 29 -0.368150822365092 -0.595198782565507 0.523370007962044 + 29 0.431211481648162 0.431441615099845 -0.367306409549240 + 29 0.550329856601207 -0.040799194499920 -0.258553779234784 + 29 0.530117618932261 0.286541083781257 0.212970150537454 + 29 0.191299069959769 0.118868246750412 0.504734149440900 + 29 -0.458271075776306 0.183622811166603 -0.073374405258229 + 29 0.283076802271031 0.067012944066213 0.530466376639992 + 29 0.360948009962472 -0.209445736357553 -0.106342142386102 + 29 -0.477348821442651 0.460158212192245 -0.439395865258149 + 29 -0.533682367379704 -0.437731149941557 0.221101447818895 + 29 0.260797353222692 0.145233236853918 -0.141368711382492 + 29 -0.458264345862478 0.083895936869851 -0.366323910498970 + 29 -0.186653543444097 0.093829073858672 0.469719859532893 + 29 0.122411258670114 0.172953162282856 -0.396897266455344 + 29 -0.351886327652888 0.116649442675691 -0.097201999714344 + 29 0.075974672962482 0.172264281385734 -0.093724587418919 + 29 0.115311782250596 -0.267079741748763 -0.001604622579859 + 29 -0.543600057688351 -0.502435542777254 -0.146806288444100 + 29 -0.252750103277855 0.265891884406684 0.520141435162557 + 29 0.212831703694465 -0.552347539637577 0.285484359703861 + 29 0.361466759443302 -0.201356882722880 0.019677964334357 + 29 -0.450283630204201 -0.260392370215312 -0.577612411825429 + 29 -0.301928426616905 0.157177104829121 -0.296968957035122 + 29 -0.602744052404185 0.164168478284860 0.535167902950562 + 29 0.265700037247309 0.053808545151227 0.112535039494627 + 29 0.503677387372291 0.460714675943131 0.065777650551699 + 29 -0.338901725211232 0.174255348504027 -0.567948532430082 + 29 0.401915441979228 -0.038558713844559 -0.386214433462567 + 29 0.218522638722431 -0.111375805682142 0.266525797055841 + 29 -0.024896698445923 0.430598536949639 0.056674423418509 + 29 -0.569333648453474 0.448478941645439 0.126849455411638 + 29 0.584269490379002 -0.356782866707690 -0.112360420229186 + 29 0.588939975033703 -0.474338173926902 0.006078255897624 + 29 -0.186948206457056 0.240283214438322 0.190024069623850 + 29 0.202952060631785 0.619003068929210 0.527689404487533 + Velocity (bohr/fs) + 29 -0.000875794079064 -0.000467706665760 0.001300429693124 + 29 -0.001522632443284 0.002541506583419 -0.001984227151237 + 29 -0.002539138856632 -0.002037848556982 -0.000203044482475 + 29 0.002203849321044 -0.001300162988700 0.002180972769496 + 29 -0.003097311474969 0.000493037213446 -0.003176033794782 + 29 -0.001512892891998 -0.001932822371228 -0.000784619697706 + 29 0.002099132520690 -0.001496415206064 -0.002410155314381 + 29 0.001329792431670 0.000131326257455 -0.002695857467122 + 29 -0.000948846450535 -0.002677741087642 0.001135652971838 + 29 -0.003289360130849 -0.002928276519538 0.002933679003802 + 29 0.002287245304051 0.000282587767061 0.003660161063185 + 29 0.001480878175352 0.002369776651471 0.001227288517208 + 29 0.000393623801568 0.000479456538311 0.002013841433972 + 29 -0.001322640680898 -0.001012304766228 0.002783266842626 + 29 0.003487296419554 0.000378751056633 -0.001691406835924 + 29 -0.002604260180039 -0.002946785545399 0.000586082186496 + 29 -0.000715920233895 0.002822133651060 -0.001323634165648 + 29 -0.001454600447676 -0.001878471124863 -0.000935309069756 + 29 0.001464006372606 -0.000213530990724 0.003077217288003 + 29 -0.001454402102910 -0.000959353391680 0.001837308867847 + 29 -0.001013102298075 -0.001190783264383 0.002010663457378 + 29 0.003162557661118 0.000195651146364 -0.000505273140685 + 29 -0.003085918308461 -0.001709026888587 0.002491169619421 + 29 -0.000668647935549 0.002356967260446 -0.002862086729291 + 29 0.001159628038352 0.002979553605393 0.001645604200122 + 29 0.002234389889191 -0.002140093238607 -0.003640873193516 + 29 0.002086515214441 -0.002061988187351 -0.002165172806087 + 29 -0.002410022937552 0.000816899470135 0.002341678661179 + 29 0.001443717782280 0.000660475858868 -0.000029152998367 + 29 0.002900749806911 0.001789303290901 -0.001279943297086 + 29 0.002676949148390 -0.001716109757483 -0.003224594375407 + 29 0.001269690257113 -0.002563757391304 0.000469002881378 + 29 -0.002014949292957 -0.003544855618371 0.002850626945044 + 29 0.000475511486568 -0.001499155859876 0.002075510096281 + 29 0.001518315279810 -0.000571720755502 -0.003392093496189 + 29 -0.000438281741436 0.000617346290005 0.001684454341513 + 29 0.001910024561951 0.002145752069843 -0.001219137324140 + 29 -0.001963404498356 -0.002950593447894 0.001943115629754 + 29 0.001522959036407 0.001744263775377 0.001399685729235 + 29 0.001658680365329 -0.000954748705454 0.003331962736083 + 29 0.002208010901040 0.002186306551772 0.003282478140578 + 29 0.001491358268273 -0.000177684393015 0.002935289747329 + 29 -0.001577746709670 0.000516133245827 0.001897833483643 + 29 0.000641721139168 0.001585614693809 0.002821181028561 + 29 0.001823987868935 -0.002426691538616 0.002575699361039 + 29 -0.001204313761881 0.001693457017738 -0.001081662943363 + 29 -0.002142064477658 -0.001984301347606 0.002683342703308 + 29 0.002941734566673 0.000387027709648 0.001221226783300 + 29 -0.002016934097387 0.000622824757831 -0.002864908946613 + 29 0.000167963117341 -0.001198565350176 0.001528952039534 + 29 -0.001882345481105 0.001609013119506 -0.002792866042256 + 29 -0.003138995085011 -0.000025190664907 -0.001007635317056 + 29 0.001810624654521 0.001650162029198 -0.001291565826208 + 29 -0.001052276752423 0.000537558308841 0.000297481700351 + 29 -0.003045234054155 -0.002496206681647 -0.001244136312152 + 29 0.000960082267482 0.002883226105655 0.002029870088022 + 29 0.002466089128347 -0.001664377111422 0.000262041530232 + 29 0.003059176952369 -0.000539135082516 0.001931059992238 + 29 -0.003280864538135 -0.002168159721291 -0.001090513379737 + 29 -0.001957221229597 0.001581399367263 -0.002047599746452 + 29 -0.002178274142316 0.002334211359468 0.002800260982146 + 29 0.001275019564124 -0.000532790195517 -0.001902513515562 + 29 0.001520242391980 0.002330032308619 0.000889221574287 + 29 -0.000658224013265 0.002190423657522 -0.002502948143486 + 29 0.002369661379225 -0.000332239810288 -0.002161347485943 + 29 0.000303727060426 0.001044922093471 0.002485355599693 + 29 -0.000831647257511 0.002324505578518 -0.000840349113368 + 29 -0.001850312235610 0.002042356970371 0.001985477874413 + 29 0.002456163361722 -0.001818837906682 -0.000827366900352 + 29 0.001938885947831 -0.002919528484718 -0.000365775354282 + 29 -0.000672016566559 0.001576523775808 0.002037390073748 + 29 0.000169263301649 0.001569389260709 0.001984842966930 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459029E+06 + 29 0.1661373941E+03 -0.1678553036E+04 0.1899878650E+02 + 29 0.1661716794E+03 -0.1678494129E+04 0.1900026604E+02 + 29 0.1661718990E+03 -0.1678441266E+04 0.1900015196E+02 + 29 0.1661859082E+03 -0.1678395529E+04 0.1900104893E+02 + 29 0.1662023980E+03 -0.1678421908E+04 0.1900099535E+02 + 29 0.1661941192E+03 -0.1678277850E+04 0.1900073275E+02 + 29 0.1661477423E+03 -0.1678611082E+04 0.1900053260E+02 + 29 0.1661473079E+03 -0.1678633387E+04 0.1899801638E+02 + 29 0.1661658474E+03 -0.1678418668E+04 0.1899896993E+02 + 29 0.1661424101E+03 -0.1678868278E+04 0.1899832394E+02 + 29 0.1662059869E+03 -0.1678337113E+04 0.1900210698E+02 + 29 0.1661567235E+03 -0.1678520119E+04 0.1899963981E+02 + 29 0.1661782349E+03 -0.1678333423E+04 0.1900045308E+02 + 29 0.1661728746E+03 -0.1678300570E+04 0.1900057790E+02 + 29 0.1661685150E+03 -0.1678456812E+04 0.1899958604E+02 + 29 0.1662155873E+03 -0.1678353576E+04 0.1900191331E+02 + 29 0.1661851976E+03 -0.1678396914E+04 0.1900030841E+02 + 29 0.1661278587E+03 -0.1678565795E+04 0.1900017425E+02 + 29 0.1661455692E+03 -0.1678595531E+04 0.1899845245E+02 + 29 0.1661918932E+03 -0.1678287491E+04 0.1899934246E+02 + 29 0.1661735006E+03 -0.1678323619E+04 0.1899946772E+02 + 29 0.1661696218E+03 -0.1678565587E+04 0.1899827604E+02 + 29 0.1661296445E+03 -0.1678785189E+04 0.1899884061E+02 + 29 0.1661535809E+03 -0.1678387637E+04 0.1900051783E+02 + 29 0.1661367864E+03 -0.1678748495E+04 0.1899715700E+02 + 29 0.1661920819E+03 -0.1678438317E+04 0.1900174228E+02 + 29 0.1662157854E+03 -0.1678331898E+04 0.1900220049E+02 + 29 0.1661566635E+03 -0.1678597792E+04 0.1899852085E+02 + 29 0.1661723775E+03 -0.1678176132E+04 0.1900111799E+02 + 29 0.1661306863E+03 -0.1678657162E+04 0.1899854108E+02 + 29 0.1661911430E+03 -0.1678395840E+04 0.1900089726E+02 + 29 0.1661372424E+03 -0.1678588734E+04 0.1899894376E+02 + 29 0.1661666414E+03 -0.1678613997E+04 0.1900165829E+02 + 29 0.1661566616E+03 -0.1678339604E+04 0.1900111265E+02 + 29 0.1661648480E+03 -0.1678418547E+04 0.1899976749E+02 + 29 0.1661795675E+03 -0.1678320643E+04 0.1899890629E+02 + 29 0.1661975332E+03 -0.1678446586E+04 0.1899931219E+02 + 29 0.1662425980E+03 -0.1678336285E+04 0.1900226071E+02 + 29 0.1661848411E+03 -0.1678321031E+04 0.1900004554E+02 + 29 0.1661561039E+03 -0.1678383862E+04 0.1900044107E+02 + 29 0.1661572197E+03 -0.1678585092E+04 0.1900144241E+02 + 29 0.1661947305E+03 -0.1678336307E+04 0.1900040135E+02 + 29 0.1661678197E+03 -0.1678422678E+04 0.1899883092E+02 + 29 0.1661955486E+03 -0.1678309287E+04 0.1900124786E+02 + 29 0.1661680467E+03 -0.1678477906E+04 0.1899946133E+02 + 29 0.1661868080E+03 -0.1678364080E+04 0.1900069254E+02 + 29 0.1661584578E+03 -0.1678549575E+04 0.1900064116E+02 + 29 0.1661481713E+03 -0.1678536055E+04 0.1899870142E+02 + 29 0.1662209257E+03 -0.1678181081E+04 0.1900127669E+02 + 29 0.1661685766E+03 -0.1678389444E+04 0.1899895841E+02 + 29 0.1661824607E+03 -0.1678443789E+04 0.1899866483E+02 + 29 0.1661941808E+03 -0.1678246300E+04 0.1900114213E+02 + 29 0.1661574255E+03 -0.1678335341E+04 0.1899970787E+02 + 29 0.1661201405E+03 -0.1678497192E+04 0.1899793943E+02 + 29 0.1661483267E+03 -0.1678580027E+04 0.1900066359E+02 + 29 0.1661805194E+03 -0.1678343801E+04 0.1900102525E+02 + 29 0.1661997016E+03 -0.1678236882E+04 0.1900101257E+02 + 29 0.1661461038E+03 -0.1678477580E+04 0.1899947609E+02 + 29 0.1661503199E+03 -0.1678724870E+04 0.1899963621E+02 + 29 0.1661334605E+03 -0.1678510345E+04 0.1900028320E+02 + 29 0.1661818678E+03 -0.1678530933E+04 0.1900047872E+02 + 29 0.1661533494E+03 -0.1678393336E+04 0.1899852222E+02 + 29 0.1661787813E+03 -0.1678387822E+04 0.1900132723E+02 + 29 0.1661848201E+03 -0.1678487552E+04 0.1899933798E+02 + 29 0.1661527851E+03 -0.1678526853E+04 0.1899958401E+02 + 29 0.1661880875E+03 -0.1678293530E+04 0.1899949732E+02 + 29 0.1661711400E+03 -0.1678251585E+04 0.1900154442E+02 + 29 0.1661726242E+03 -0.1678471117E+04 0.1899961298E+02 + 29 0.1661339783E+03 -0.1678724506E+04 0.1899838189E+02 + 29 0.1661905504E+03 -0.1678351585E+04 0.1900185701E+02 + 29 0.1661856815E+03 -0.1678393317E+04 0.1899876177E+02 + 29 0.1661677452E+03 -0.1678489317E+04 0.1899974651E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2000000000E+02, Etot,Ep,Ek (eV) = -0.3576808662E+06 -0.3576815833E+06 0.7170841462E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2000000000E+02 0.77050E+02 0.30000E+03 0.27744E+03 0.10000E+03 0.55488E+04 + TOTAL MOMENTUM + 0.40672E+00 -0.38060E+00 0.17168E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1855550215E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732897E+03 -0.526311E+00 -0.184193E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.526310E+00 0.732912E+03 -0.264125E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.184197E+00 -0.264138E+00 0.733145E+03 + Pressure Internal(Hartree/bohr^3) + -0.4669206310E-02 0.3353069652E-05 0.1173488460E-05 + 0.3353069652E-05 -0.4669303298E-02 0.1682753113E-05 + 0.1173488460E-05 0.1682753113E-05 -0.4670788821E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998186780107414 0.999018592985278 0.004908170326622 1 1 1 + 29 0.164834769823307 0.171614253595853 0.995064291432414 1 1 1 + 29 0.161824169035471 0.997086563520891 0.250546902501496 1 1 1 + 29 0.003923514785437 0.163365073883305 0.255907499876473 1 1 1 + 29 0.995570796663108 0.001458888001066 0.491343506372896 1 1 1 + 29 0.163416800360505 0.163580176326378 0.497149852133264 1 1 1 + 29 0.170575801339071 0.997699173743661 0.743437402858662 1 1 1 + 29 0.002645308101785 0.167806270184689 0.742946512792622 1 1 1 + 29 0.998147575676861 0.329597691762354 0.001516440658004 1 1 1 + 29 0.161196916734636 0.495183859825012 0.007334879761464 1 1 1 + 29 0.171697410945131 0.333729070804665 0.257996366195671 1 1 1 + 29 0.002731574146142 0.504157330023052 0.252536520650434 1 1 1 + 29 0.000895391479738 0.334436026953964 0.506728258780206 1 1 1 + 29 0.164285335739341 0.497673818492194 0.505628627668147 1 1 1 + 29 0.171765701891717 0.334152291348483 0.745809563110359 1 1 1 + 29 0.995344211724117 0.494638898808954 0.750312353882738 1 1 1 + 29 0.999080546460101 0.671502352796253 0.996140978374417 1 1 1 + 29 0.163789293399057 0.829720964624140 0.997255798028867 1 1 1 + 29 0.168949073196173 0.665956588448422 0.257138689159552 1 1 1 + 29 0.997056692211967 0.832300215643476 0.254134390153879 1 1 1 + 29 0.997858908257375 0.664894895748776 0.504221965189582 1 1 1 + 29 0.172052224671842 0.834316563613875 0.497818034144691 1 1 1 + 29 0.161100490379428 0.664502008790011 0.756072023859695 1 1 1 + 29 0.998615389783676 0.836337938830824 0.743442206698423 1 1 1 + 29 0.335647037657011 0.005279090617428 0.003336717876937 1 1 1 + 29 0.504350507720173 0.162773175107367 0.991129543737378 1 1 1 + 29 0.503994996031851 0.995136426075433 0.244111362982250 1 1 1 + 29 0.328734949236501 0.169010310253875 0.255045294956831 1 1 1 + 29 0.335111553655904 0.000006885296296 0.500792839560345 1 1 1 + 29 0.505236587826824 0.169637018172060 0.496628833660004 1 1 1 + 29 0.504296997158433 0.996933026014164 0.742863105556020 1 1 1 + 29 0.334800447353478 0.161995446269635 0.752580558124862 1 1 1 + 29 0.329322403646482 0.327413335193357 0.007455307884174 1 1 1 + 29 0.500864628509592 0.497646421462425 0.004866060578554 1 1 1 + 29 0.502730412882284 0.332630276795000 0.242081264393095 1 1 1 + 29 0.332495063882600 0.500939677854279 0.254657961520955 1 1 1 + 29 0.335974370831268 0.337789370196612 0.495919323395056 1 1 1 + 29 0.496363446114967 0.494433182409137 0.506064287460234 1 1 1 + 29 0.503240658337787 0.336841465920432 0.751335774280207 1 1 1 + 29 0.337057222739115 0.498598113116131 0.755650502113546 1 1 1 + 29 0.337757130239688 0.670401048066503 0.007504077525362 1 1 1 + 29 0.502520325965501 0.833402512077839 0.007953896628320 1 1 1 + 29 0.496623299499546 0.667861486322835 0.253551004651916 1 1 1 + 29 0.334989683643129 0.835630712927559 0.257814887315210 1 1 1 + 29 0.336765620947665 0.662857083482915 0.504756644180042 1 1 1 + 29 0.497059851364926 0.836882687302999 0.495994559154115 1 1 1 + 29 0.495644434483507 0.662771921993487 0.756379696226110 1 1 1 + 29 0.337997979128843 0.834270470120249 0.751884306750617 1 1 1 + 29 0.662730228228897 0.001060242838313 0.992743598748136 1 1 1 + 29 0.833041106931369 0.165317587959551 0.005001767383590 1 1 1 + 29 0.831159036292227 0.002642522085753 0.242796976264752 1 1 1 + 29 0.661519619086630 0.166938326165731 0.247526887616590 1 1 1 + 29 0.669276312366375 0.002687642223308 0.497004331170493 1 1 1 + 29 0.832250726078163 0.166663978579742 0.500589361520681 1 1 1 + 29 0.827770925375879 0.995269802682745 0.746876514466576 1 1 1 + 29 0.667274981830419 0.171242678724538 0.756136747718497 1 1 1 + 29 0.670535125536983 0.329612244428056 0.001712390358383 1 1 1 + 29 0.838433057164797 0.498728457651532 0.004039377592702 1 1 1 + 29 0.827676313233173 0.329717635245850 0.245453044512545 1 1 1 + 29 0.663242286304068 0.502542709914344 0.244679515505293 1 1 1 + 29 0.662117781814090 0.336919892078138 0.507809511381344 1 1 1 + 29 0.835759197358752 0.499420520195958 0.496635141782312 1 1 1 + 29 0.836716062531455 0.337690832467317 0.752053466427137 1 1 1 + 29 0.664849602917855 0.503438357041624 0.742626661275446 1 1 1 + 29 0.670929749561214 0.666100145898313 0.994049921824885 1 1 1 + 29 0.834321777471930 0.834443740961366 0.006050777536602 1 1 1 + 29 0.832151810602186 0.670927781472918 0.248538019115743 1 1 1 + 29 0.662671131774724 0.837274503695926 0.254524409966716 1 1 1 + 29 0.671597161962864 0.663231642483003 0.497819474902837 1 1 1 + 29 0.837512314344794 0.828123001043059 0.499327185613693 1 1 1 + 29 0.831945214686718 0.669439623213541 0.754844003600671 1 1 1 + 29 0.667466617046441 0.837106879931071 0.756166157258997 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001813219892586 -0.000981407014722 0.004908170326622 1 1 1 + 29 0.164834769823307 0.171614253595853 -0.004935708567586 1 1 1 + 29 0.161824169035471 -0.002913436479109 0.250546902501496 1 1 1 + 29 0.003923514785437 0.163365073883305 0.255907499876473 1 1 1 + 29 -0.004429203336893 0.001458888001066 0.491343506372896 1 1 1 + 29 0.163416800360504 0.163580176326378 0.497149852133264 1 1 1 + 29 0.170575801339071 -0.002300826256338 0.743437402858662 1 1 1 + 29 0.002645308101785 0.167806270184689 0.742946512792621 1 1 1 + 29 -0.001852424323140 0.329597691762354 0.001516440658004 1 1 1 + 29 0.161196916734636 0.495183859825011 0.007334879761464 1 1 1 + 29 0.171697410945130 0.333729070804665 0.257996366195671 1 1 1 + 29 0.002731574146143 0.504157330023052 0.252536520650433 1 1 1 + 29 0.000895391479738 0.334436026953965 0.506728258780206 1 1 1 + 29 0.164285335739341 0.497673818492194 0.505628627668147 1 1 1 + 29 0.171765701891717 0.334152291348484 0.745809563110359 1 1 1 + 29 -0.004655788275883 0.494638898808954 0.750312353882738 1 1 1 + 29 -0.000919453539899 0.671502352796253 -0.003859021625583 1 1 1 + 29 0.163789293399058 0.829720964624141 -0.002744201971133 1 1 1 + 29 0.168949073196173 0.665956588448422 0.257138689159553 1 1 1 + 29 -0.002943307788033 0.832300215643476 0.254134390153879 1 1 1 + 29 -0.002141091742624 0.664894895748776 0.504221965189582 1 1 1 + 29 0.172052224671842 0.834316563613875 0.497818034144691 1 1 1 + 29 0.161100490379427 0.664502008790010 0.756072023859694 1 1 1 + 29 -0.001384610216323 0.836337938830824 0.743442206698423 1 1 1 + 29 0.335647037657011 0.005279090617428 0.003336717876937 1 1 1 + 29 0.504350507720173 0.162773175107367 -0.008870456262621 1 1 1 + 29 0.503994996031851 -0.004863573924567 0.244111362982251 1 1 1 + 29 0.328734949236502 0.169010310253875 0.255045294956831 1 1 1 + 29 0.335111553655904 0.000006885296297 0.500792839560345 1 1 1 + 29 0.505236587826824 0.169637018172060 0.496628833660004 1 1 1 + 29 0.504296997158433 -0.003066973985836 0.742863105556020 1 1 1 + 29 0.334800447353478 0.161995446269635 0.752580558124863 1 1 1 + 29 0.329322403646482 0.327413335193357 0.007455307884174 1 1 1 + 29 0.500864628509593 0.497646421462426 0.004866060578554 1 1 1 + 29 0.502730412882284 0.332630276795001 0.242081264393095 1 1 1 + 29 0.332495063882600 0.500939677854279 0.254657961520955 1 1 1 + 29 0.335974370831268 0.337789370196611 0.495919323395056 1 1 1 + 29 0.496363446114968 0.494433182409137 0.506064287460234 1 1 1 + 29 0.503240658337787 0.336841465920432 0.751335774280207 1 1 1 + 29 0.337057222739115 0.498598113116131 0.755650502113545 1 1 1 + 29 0.337757130239688 0.670401048066503 0.007504077525362 1 1 1 + 29 0.502520325965500 0.833402512077838 0.007953896628319 1 1 1 + 29 0.496623299499546 0.667861486322835 0.253551004651915 1 1 1 + 29 0.334989683643128 0.835630712927559 0.257814887315210 1 1 1 + 29 0.336765620947665 0.662857083482914 0.504756644180043 1 1 1 + 29 0.497059851364926 0.836882687303000 0.495994559154115 1 1 1 + 29 0.495644434483508 0.662771921993488 0.756379696226110 1 1 1 + 29 0.337997979128842 0.834270470120249 0.751884306750617 1 1 1 + 29 0.662730228228896 0.001060242838313 -0.007256401251864 1 1 1 + 29 0.833041106931369 0.165317587959550 0.005001767383589 1 1 1 + 29 0.831159036292227 0.002642522085753 0.242796976264753 1 1 1 + 29 0.661519619086630 0.166938326165731 0.247526887616590 1 1 1 + 29 0.669276312366375 0.002687642223308 0.497004331170492 1 1 1 + 29 0.832250726078163 0.166663978579742 0.500589361520681 1 1 1 + 29 0.827770925375879 -0.004730197317255 0.746876514466576 1 1 1 + 29 0.667274981830418 0.171242678724538 0.756136747718496 1 1 1 + 29 0.670535125536983 0.329612244428056 0.001712390358383 1 1 1 + 29 0.838433057164797 0.498728457651532 0.004039377592702 1 1 1 + 29 0.827676313233172 0.329717635245850 0.245453044512545 1 1 1 + 29 0.663242286304068 0.502542709914344 0.244679515505293 1 1 1 + 29 0.662117781814090 0.336919892078138 0.507809511381345 1 1 1 + 29 0.835759197358752 0.499420520195958 0.496635141782312 1 1 1 + 29 0.836716062531455 0.337690832467317 0.752053466427137 1 1 1 + 29 0.664849602917855 0.503438357041624 0.742626661275446 1 1 1 + 29 0.670929749561213 0.666100145898312 -0.005950078175115 1 1 1 + 29 0.834321777471930 0.834443740961365 0.006050777536602 1 1 1 + 29 0.832151810602186 0.670927781472918 0.248538019115743 1 1 1 + 29 0.662671131774724 0.837274503695926 0.254524409966716 1 1 1 + 29 0.671597161962863 0.663231642483003 0.497819474902837 1 1 1 + 29 0.837512314344794 0.828123001043059 0.499327185613693 1 1 1 + 29 0.831945214686717 0.669439623213541 0.754844003600671 1 1 1 + 29 0.667466617046441 0.837106879931071 0.756166157258997 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.236382397199862 -0.124240933045029 0.557459341927992 + 29 0.071740972834202 0.583744205223826 -0.235525259137272 + 29 -0.544047789929832 -0.062056137979689 0.228963253461519 + 29 0.373133516470018 -0.581849619145616 0.394526760169661 + 29 -0.091141135171354 0.296389134247438 -0.564501902368059 + 29 -0.451583590442009 -0.171711922413376 -0.324820504641195 + 29 0.401982434176878 -0.110116780965899 -0.433259067977284 + 29 0.316090419447597 0.350393550085409 -0.408813311532583 + 29 -0.202329774834752 -0.062170232062337 -0.187067973461598 + 29 -0.387118547408262 -0.313945276946293 0.352519277562508 + 29 0.737515064799280 0.001785291614567 0.159711742100019 + 29 0.269540166875623 0.349100657547126 0.011733642246738 + 29 0.128544650082571 0.176330258523219 0.656816117744666 + 29 -0.233724423512184 -0.368736562194091 0.009147974100031 + 29 0.166193448577575 0.126630993842872 -0.204201345439701 + 29 -0.450338316636104 -0.536679174766641 -0.219140875598245 + 29 0.025156175356899 0.398810645690526 -0.303193876703150 + 29 -0.337360084608771 -0.410504014461314 -0.211737790613748 + 29 0.117821322885817 -0.156879701976652 0.236897448214308 + 29 -0.380441659093384 0.091546325510477 0.118441291946995 + 29 -0.291403423038526 -0.059651114931662 0.040160360594828 + 29 0.427035859124412 0.267238671488244 -0.301019587331957 + 29 -0.528296199829999 0.057304785272377 0.267289913408117 + 29 -0.190087222009645 -0.052535069493004 -0.214662105463732 + 29 0.280456109227384 0.473714883457273 0.008477222196517 + 29 0.502043016447399 -0.392162397711423 -0.371980554011770 + 29 0.441010660494063 -0.786281339020197 -0.392080615161240 + 29 -0.495127126378623 0.464474730978367 0.076429628839726 + 29 -0.056808011996985 -0.324845468670913 0.207358795483849 + 29 0.500332954617495 0.212328564154554 -0.212331036950771 + 29 0.264632002971855 -0.302687323806545 -0.170233498328405 + 29 -0.081004581258728 -0.456489201873135 0.395924936199023 + 29 -0.486526663361473 -0.441093206552925 0.421505638648196 + 29 0.090784595215097 -0.146224155069674 0.179158069613628 + 29 0.263016872092294 0.024381881211644 -0.292765396390240 + 29 -0.091562663015883 0.043628069541931 0.324678950769466 + 29 0.022933649942693 0.585411922692362 -0.406614667994173 + 29 -0.376529992643708 -0.609915481095341 0.531810544953889 + 29 0.438602032654214 0.441020700728477 -0.371966193112314 + 29 0.561954443171754 -0.042903508265845 -0.258937302948354 + 29 0.540411647610384 0.291789372848640 0.217287460437585 + 29 0.196667061064354 0.120649664232594 0.517479511732803 + 29 -0.467858906837151 0.186958964335113 -0.074225145298340 + 29 0.286099822616682 0.071242349293655 0.542738886581088 + 29 0.369825155487942 -0.219662018104654 -0.106407217647550 + 29 -0.486147746990094 0.470092952104186 -0.447071313443596 + 29 -0.543622671174460 -0.444908246740859 0.224238701415052 + 29 0.268656542852860 0.146421598251425 -0.142437679578325 + 29 -0.470528406629559 0.087017909436033 -0.376358980934480 + 29 -0.188990448551212 0.093730601219618 0.480471488211147 + 29 0.120596500122095 0.177093114723002 -0.407658272552110 + 29 -0.365731817982097 0.119965921543481 -0.097906125004254 + 29 0.082426613294327 0.176683498974045 -0.097290848043452 + 29 0.114291554131852 -0.271959251756422 -0.001255661745159 + 29 -0.555005742793346 -0.513052556151759 -0.150034422762084 + 29 -0.257353375551594 0.275683845101676 0.535145944674294 + 29 0.220433893284868 -0.565718411458843 0.289699187052343 + 29 0.371299522308356 -0.205061848221580 0.019497274802502 + 29 -0.459538291271587 -0.266565858347551 -0.587858099071366 + 29 -0.312229358386214 0.162121382515441 -0.305507783367709 + 29 -0.615349508391803 0.169468582844808 0.547207425458688 + 29 0.272811489710080 0.053818167173504 0.111518530106922 + 29 0.515113772102183 0.473400914348296 0.067916441752070 + 29 -0.346055126286512 0.178924976423188 -0.581258086047417 + 29 0.412762858630023 -0.038277831125836 -0.395599351812943 + 29 0.223673224262818 -0.112138734091034 0.276954408019364 + 29 -0.026136286066982 0.444127372776917 0.055444986482299 + 29 -0.583657586865965 0.460654394422930 0.131225112491337 + 29 0.594335618891493 -0.364719545965920 -0.112556521282271 + 29 0.603586601501363 -0.485667347186249 0.004192883410658 + 29 -0.192597021282370 0.246946638114485 0.197563828077809 + 29 0.205374201589232 0.634202803103467 0.539082046996232 + Velocity (bohr/fs) + 29 -0.000816687163596 -0.000436426444151 0.001153377860452 + 29 -0.001557914139687 0.002399153343768 -0.001935839748489 + 29 -0.002407958640391 -0.002039469942644 -0.000270750359631 + 29 0.002118536948874 -0.001146152096637 0.002089210551664 + 29 -0.003100554759144 0.000412749547817 -0.003044833507237 + 29 -0.001398164738989 -0.001901853973391 -0.000699578215465 + 29 0.002004045729799 -0.001479342618602 -0.002309472825849 + 29 0.001252147817730 0.000032178759037 -0.002604873223437 + 29 -0.000899609789635 -0.002685823861637 0.001199994295292 + 29 -0.003209922935856 -0.002865915684435 0.002860632419944 + 29 0.002098119113967 0.000284647188012 0.003649307253722 + 29 0.001417871730835 0.002292338687305 0.001235557157910 + 29 0.000360653883852 0.000433779963603 0.001845197929149 + 29 -0.001268668023590 -0.000916638943239 0.002807308410212 + 29 0.003473383323629 0.000346462263119 -0.001649319008103 + 29 -0.002500647564328 -0.002821581114364 0.000654185984594 + 29 -0.000729719482093 0.002735217314154 -0.001249789084985 + 29 -0.001371904780334 -0.001779187809128 -0.000883700979955 + 29 0.001444304717216 -0.000170614232373 0.003038837983071 + 29 -0.001359923124625 -0.000994732129575 0.001821391646609 + 29 -0.000939489323665 -0.001185127145304 0.002018440682823 + 29 0.003070609685408 0.000121008753467 -0.000424299851895 + 29 -0.002964207020586 -0.001741580282825 0.002438617515637 + 29 -0.000620867500861 0.002394694066784 -0.002828546903098 + 29 0.001090589203169 0.002872611204163 0.001659009349784 + 29 0.002112160322659 -0.002048829380211 -0.003569160443545 + 29 0.001980297901214 -0.001856996854183 -0.002074026651065 + 29 -0.002291262255819 0.000692104570732 0.002342211738201 + 29 0.001473875228226 0.000759683710561 -0.000088745758896 + 29 0.002785453448646 0.001745609681833 -0.001231919262998 + 29 0.002627031361113 -0.001646383732640 -0.003206990718584 + 29 0.001305225269256 -0.002457909297950 0.000360167458568 + 29 -0.001894881495809 -0.003452339690332 0.002756947128810 + 29 0.000454390614775 -0.001472220585137 0.002044315405241 + 29 0.001457652635321 -0.000584398665948 -0.003341472796687 + 29 -0.000416229843051 0.000610869479386 0.001607999311040 + 29 0.001921460941950 0.001998844571570 -0.001114677831897 + 29 -0.001874583563050 -0.002804716043361 0.001809347849727 + 29 0.001411947464894 0.001634957601909 0.001519445519246 + 29 0.001513999038604 -0.000951688326200 0.003437978825354 + 29 0.002074529067668 0.002123565651736 0.003251418839930 + 29 0.001449502237069 -0.000213884351400 0.002815631337753 + 29 -0.001459134391572 0.000467585335358 0.001937007595710 + 29 0.000565732187898 0.001580640995224 0.002693096482987 + 29 0.001735856701512 -0.002387726777305 0.002630657352674 + 29 -0.001076793449354 0.001575341973166 -0.000964088902673 + 29 -0.002006984021041 -0.001875792119939 0.002644458761831 + 29 0.002893163430570 0.000348638707809 0.001273652478963 + 29 -0.001902080085913 0.000604063264563 -0.002784878373463 + 29 0.000223692631540 -0.001236904297788 0.001406411313121 + 29 -0.001935125678854 0.001573732504672 -0.002703237673397 + 29 -0.003065162344625 -0.000059534031780 -0.000989015728982 + 29 0.001804869250495 0.001615427840611 -0.001276213999964 + 29 -0.001095296186469 0.000620325383183 0.000300699628771 + 29 -0.002915601386908 -0.002373376561040 -0.001213083486528 + 29 0.001042663531591 0.002832355913791 0.001896905119396 + 29 0.002426896626247 -0.001518916144189 0.000181605858426 + 29 0.002982407965923 -0.000485638563968 0.001943625719055 + 29 -0.003180665524231 -0.002112652475751 -0.000932807214736 + 29 -0.001887155593314 0.001550290310670 -0.001980070207381 + 29 -0.002023241905274 0.002308135552247 0.002670657357810 + 29 0.001209423529150 -0.000553328448445 -0.001952751864000 + 29 0.001387731531584 0.002217363993102 0.000878337418586 + 29 -0.000565702121125 0.002160174771893 -0.002360907389860 + 29 0.002274582532963 -0.000324298036941 -0.002069041061500 + 29 0.000242853409505 0.001086994522990 0.002430458450463 + 29 -0.000832134888216 0.002220345578953 -0.000864435632595 + 29 -0.001701570745487 0.001930576442446 0.001967004641268 + 29 0.002309443861340 -0.001731994456438 -0.000802750493564 + 29 0.001785281193211 -0.002808688119208 -0.000370705584427 + 29 -0.000623646848500 0.001521163075635 0.002000738364355 + 29 0.000112003450349 0.001403553337214 0.001849798016544 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459052E+06 + 29 0.1661381081E+03 -0.1678607445E+04 0.1899926959E+02 + 29 0.1661722330E+03 -0.1678478428E+04 0.1900012676E+02 + 29 0.1661723662E+03 -0.1678440937E+04 0.1900021060E+02 + 29 0.1661864296E+03 -0.1678359938E+04 0.1900084588E+02 + 29 0.1662026454E+03 -0.1678355517E+04 0.1900052662E+02 + 29 0.1661962388E+03 -0.1678302485E+04 0.1900102286E+02 + 29 0.1661472239E+03 -0.1678586116E+04 0.1900040628E+02 + 29 0.1661476374E+03 -0.1678646518E+04 0.1899808790E+02 + 29 0.1661679989E+03 -0.1678490605E+04 0.1899948561E+02 + 29 0.1661406953E+03 -0.1678763383E+04 0.1899724463E+02 + 29 0.1662064332E+03 -0.1678265858E+04 0.1900155326E+02 + 29 0.1661578060E+03 -0.1678540188E+04 0.1899984083E+02 + 29 0.1661795762E+03 -0.1678353631E+04 0.1900071772E+02 + 29 0.1661741312E+03 -0.1678328227E+04 0.1900088088E+02 + 29 0.1661691051E+03 -0.1678462460E+04 0.1899956950E+02 + 29 0.1662164814E+03 -0.1678294184E+04 0.1900153263E+02 + 29 0.1661865633E+03 -0.1678400586E+04 0.1900044362E+02 + 29 0.1661281408E+03 -0.1678603027E+04 0.1900053992E+02 + 29 0.1661458163E+03 -0.1678619099E+04 0.1899864245E+02 + 29 0.1661941600E+03 -0.1678345513E+04 0.1899992208E+02 + 29 0.1661754284E+03 -0.1678385780E+04 0.1900006278E+02 + 29 0.1661705050E+03 -0.1678572627E+04 0.1899833806E+02 + 29 0.1661288046E+03 -0.1678744465E+04 0.1899841736E+02 + 29 0.1661542110E+03 -0.1678417835E+04 0.1900085519E+02 + 29 0.1661369750E+03 -0.1678756862E+04 0.1899702316E+02 + 29 0.1661916965E+03 -0.1678333526E+04 0.1900083795E+02 + 29 0.1662163428E+03 -0.1678238230E+04 0.1900146283E+02 + 29 0.1661576260E+03 -0.1678601222E+04 0.1899837823E+02 + 29 0.1661752117E+03 -0.1678279724E+04 0.1900204744E+02 + 29 0.1661300381E+03 -0.1678639413E+04 0.1899826763E+02 + 29 0.1661911518E+03 -0.1678339443E+04 0.1900042762E+02 + 29 0.1661377500E+03 -0.1678622399E+04 0.1899912884E+02 + 29 0.1661648849E+03 -0.1678484261E+04 0.1900051084E+02 + 29 0.1661583000E+03 -0.1678395034E+04 0.1900159210E+02 + 29 0.1661655636E+03 -0.1678424718E+04 0.1899971577E+02 + 29 0.1661818402E+03 -0.1678398216E+04 0.1899949697E+02 + 29 0.1661992424E+03 -0.1678435667E+04 0.1899913712E+02 + 29 0.1662436938E+03 -0.1678238999E+04 0.1900148529E+02 + 29 0.1661867865E+03 -0.1678355931E+04 0.1900022623E+02 + 29 0.1661573181E+03 -0.1678417349E+04 0.1900062431E+02 + 29 0.1661564532E+03 -0.1678523050E+04 0.1900093130E+02 + 29 0.1661962133E+03 -0.1678339426E+04 0.1900040631E+02 + 29 0.1661691836E+03 -0.1678463255E+04 0.1899914478E+02 + 29 0.1661970285E+03 -0.1678306111E+04 0.1900129239E+02 + 29 0.1661686826E+03 -0.1678487913E+04 0.1899950883E+02 + 29 0.1661883887E+03 -0.1678373538E+04 0.1900077427E+02 + 29 0.1661578933E+03 -0.1678480236E+04 0.1900005772E+02 + 29 0.1661487680E+03 -0.1678582345E+04 0.1899901843E+02 + 29 0.1662232016E+03 -0.1678163808E+04 0.1900117380E+02 + 29 0.1661708382E+03 -0.1678457227E+04 0.1899952465E+02 + 29 0.1661833941E+03 -0.1678442270E+04 0.1899865523E+02 + 29 0.1661962067E+03 -0.1678268455E+04 0.1900134648E+02 + 29 0.1661591681E+03 -0.1678392598E+04 0.1900015235E+02 + 29 0.1661217121E+03 -0.1678618579E+04 0.1899889783E+02 + 29 0.1661472453E+03 -0.1678497339E+04 0.1900003198E+02 + 29 0.1661816054E+03 -0.1678337109E+04 0.1900099894E+02 + 29 0.1662016205E+03 -0.1678240202E+04 0.1900108202E+02 + 29 0.1661460945E+03 -0.1678482476E+04 0.1899955591E+02 + 29 0.1661494311E+03 -0.1678651295E+04 0.1899900806E+02 + 29 0.1661335478E+03 -0.1678526686E+04 0.1900044895E+02 + 29 0.1661813373E+03 -0.1678432430E+04 0.1899965980E+02 + 29 0.1661550019E+03 -0.1678478585E+04 0.1899922025E+02 + 29 0.1661793581E+03 -0.1678368601E+04 0.1900130079E+02 + 29 0.1661858822E+03 -0.1678474673E+04 0.1899918485E+02 + 29 0.1661531181E+03 -0.1678522466E+04 0.1899958924E+02 + 29 0.1661901009E+03 -0.1678345099E+04 0.1900000283E+02 + 29 0.1661725311E+03 -0.1678280601E+04 0.1900198843E+02 + 29 0.1661732908E+03 -0.1678448000E+04 0.1899943107E+02 + 29 0.1661338155E+03 -0.1678711993E+04 0.1899820391E+02 + 29 0.1661911146E+03 -0.1678299694E+04 0.1900158582E+02 + 29 0.1661874979E+03 -0.1678436696E+04 0.1899915733E+02 + 29 0.1661689890E+03 -0.1678488498E+04 0.1899971900E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2100000000E+02, Etot,Ep,Ek (eV) = -0.3576808426E+06 -0.3576815290E+06 0.6864160987E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2100000000E+02 0.73755E+02 0.30000E+03 0.26774E+03 0.10000E+03 0.56225E+04 + TOTAL MOMENTUM + 0.41405E+00 -0.38747E+00 0.17495E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2785945804E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732764E+03 -0.536835E+00 -0.186201E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.536816E+00 0.732770E+03 -0.272661E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.186200E+00 -0.272664E+00 0.733028E+03 + Pressure Internal(Hartree/bohr^3) + -0.4668360113E-02 0.3420058887E-05 0.1186264085E-05 + 0.3420058887E-05 -0.4668402473E-02 0.1737104607E-05 + 0.1186264085E-05 0.1737104607E-05 -0.4670044835E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998148281906848 0.998998005548275 0.004987380673616 1 1 1 + 29 0.164757678120248 0.171728121779144 0.994924005271070 1 1 1 + 29 0.161709590560819 0.996986732505686 0.250524536465281 1 1 1 + 29 0.004025059048883 0.163312792661980 0.256057429401099 1 1 1 + 29 0.995419003715653 0.001477108435078 0.491124887884413 1 1 1 + 29 0.163351219344798 0.163487877094860 0.497101667846612 1 1 1 + 29 0.170671515370702 0.997627215631650 0.743271636492908 1 1 1 + 29 0.002704657461480 0.167805403560061 0.742758706415069 1 1 1 + 29 0.998104762859298 0.329466085413497 0.001606892946005 1 1 1 + 29 0.161041815348321 0.495045159220168 0.007542136722947 1 1 1 + 29 0.171795405073567 0.333743052188898 0.258263803601462 1 1 1 + 29 0.002799396145150 0.504267586694054 0.252627511575570 1 1 1 + 29 0.000912223701804 0.334456120276633 0.506857444663060 1 1 1 + 29 0.164224598625774 0.497631331359952 0.505835551639735 1 1 1 + 29 0.171935299406562 0.334168439253249 0.745690077556846 1 1 1 + 29 0.995224421609837 0.494503934282356 0.750362892722776 1 1 1 + 29 0.999044496106077 0.671634034940267 0.996051993090984 1 1 1 + 29 0.163724205168313 0.829636364635329 0.997192850585673 1 1 1 + 29 0.169019254930110 0.665949296988539 0.257360299539862 1 1 1 + 29 0.996992494085122 0.832250672761083 0.254267463847220 1 1 1 + 29 0.997814757336770 0.664837049232729 0.504370390464081 1 1 1 + 29 0.172200198175043 0.834320645158675 0.497789900274878 1 1 1 + 29 0.160958455479025 0.664415988551570 0.756249053490802 1 1 1 + 29 0.998586194976111 0.836456034198074 0.743235870776386 1 1 1 + 29 0.335698693469909 0.005417003895148 0.003458969649775 1 1 1 + 29 0.504450837656928 0.162675190792567 0.990870241660294 1 1 1 + 29 0.504089269834926 0.995050626814993 0.243962527525789 1 1 1 + 29 0.328625765939214 0.169041089767494 0.255217215957743 1 1 1 + 29 0.335184409473962 0.000046503027482 0.500784121585630 1 1 1 + 29 0.505370030233308 0.169721352267516 0.496540213710180 1 1 1 + 29 0.504424298311039 0.996854201517106 0.742628396271508 1 1 1 + 29 0.334865181070606 0.161877800242544 0.752602967849317 1 1 1 + 29 0.329232647167652 0.327246693267421 0.007654195632097 1 1 1 + 29 0.500886332901084 0.497575065808247 0.005014936933385 1 1 1 + 29 0.502800236180742 0.332601376131714 0.241837922377763 1 1 1 + 29 0.332475240992917 0.500969404615595 0.254773137156052 1 1 1 + 29 0.336068673667047 0.337883546696499 0.495841385724860 1 1 1 + 29 0.496273918852982 0.494299558791125 0.506192139979559 1 1 1 + 29 0.503307007658564 0.336918761991024 0.751451722062024 1 1 1 + 29 0.337127727127462 0.498551625913360 0.755906743858011 1 1 1 + 29 0.337855342018515 0.670503407996284 0.007741569851206 1 1 1 + 29 0.502590212235141 0.833391153951736 0.008156105917769 1 1 1 + 29 0.496554834820533 0.667883167314421 0.253694623804888 1 1 1 + 29 0.335015496931726 0.835707922742980 0.258007795719990 1 1 1 + 29 0.336848374956971 0.662741232794976 0.504951752614623 1 1 1 + 29 0.497010311183453 0.836956849381618 0.495928150466465 1 1 1 + 29 0.495549565801677 0.662682813153396 0.756572356518389 1 1 1 + 29 0.338138335774953 0.834286586724055 0.751979723003251 1 1 1 + 29 0.662640006053964 0.001089331777189 0.992542178024231 1 1 1 + 29 0.833053424828621 0.165256124115169 0.005100444226586 1 1 1 + 29 0.831063058659547 0.002718652564671 0.242601904072029 1 1 1 + 29 0.661371484984772 0.166934561007141 0.247454980720222 1 1 1 + 29 0.669364467561639 0.002765825395920 0.496911238909512 1 1 1 + 29 0.832196080306279 0.166696375583153 0.500611549231067 1 1 1 + 29 0.827631466681769 0.995156707737365 0.746788630520288 1 1 1 + 29 0.667328039805916 0.171379996836217 0.756271022027349 1 1 1 + 29 0.670652896503883 0.329541524607513 0.001722745863096 1 1 1 + 29 0.838577083977776 0.498706015630465 0.004182502368452 1 1 1 + 29 0.827523156282962 0.329615635565407 0.245390418393779 1 1 1 + 29 0.663151691632263 0.502617792549861 0.244536701221032 1 1 1 + 29 0.662022615097652 0.337032180651446 0.508000718213379 1 1 1 + 29 0.835816748741123 0.499392941305512 0.496489970679515 1 1 1 + 29 0.836780686670449 0.337796534595020 0.752117525910776 1 1 1 + 29 0.664824210083726 0.503543305466184 0.742458653318914 1 1 1 + 29 0.671038688421312 0.666084470209300 0.993901490905836 1 1 1 + 29 0.834332153600353 0.834497963561631 0.006227104186932 1 1 1 + 29 0.832111083728485 0.671033834749449 0.248473691692856 1 1 1 + 29 0.662591557627729 0.837366195813272 0.254668087623241 1 1 1 + 29 0.671706545823203 0.663149042671128 0.497761457366758 1 1 1 + 29 0.837595864608295 0.827988313885457 0.499299804652595 1 1 1 + 29 0.831915900779361 0.669512681121203 0.754989473512578 1 1 1 + 29 0.667470688189272 0.837171449692270 0.756296916480986 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001851718093153 -0.001001994451724 0.004987380673616 1 1 1 + 29 0.164757678120248 0.171728121779144 -0.005075994728931 1 1 1 + 29 0.161709590560819 -0.003013267494315 0.250524536465281 1 1 1 + 29 0.004025059048883 0.163312792661980 0.256057429401099 1 1 1 + 29 -0.004580996284348 0.001477108435079 0.491124887884413 1 1 1 + 29 0.163351219344797 0.163487877094860 0.497101667846612 1 1 1 + 29 0.170671515370702 -0.002372784368349 0.743271636492909 1 1 1 + 29 0.002704657461480 0.167805403560061 0.742758706415069 1 1 1 + 29 -0.001895237140703 0.329466085413497 0.001606892946005 1 1 1 + 29 0.161041815348321 0.495045159220168 0.007542136722947 1 1 1 + 29 0.171795405073566 0.333743052188898 0.258263803601462 1 1 1 + 29 0.002799396145150 0.504267586694054 0.252627511575569 1 1 1 + 29 0.000912223701804 0.334456120276634 0.506857444663060 1 1 1 + 29 0.164224598625774 0.497631331359952 0.505835551639735 1 1 1 + 29 0.171935299406563 0.334168439253250 0.745690077556846 1 1 1 + 29 -0.004775578390163 0.494503934282356 0.750362892722776 1 1 1 + 29 -0.000955503893923 0.671634034940267 -0.003948006909016 1 1 1 + 29 0.163724205168313 0.829636364635329 -0.002807149414327 1 1 1 + 29 0.169019254930109 0.665949296988539 0.257360299539862 1 1 1 + 29 -0.003007505914879 0.832250672761083 0.254267463847220 1 1 1 + 29 -0.002185242663229 0.664837049232729 0.504370390464081 1 1 1 + 29 0.172200198175043 0.834320645158675 0.497789900274878 1 1 1 + 29 0.160958455479025 0.664415988551570 0.756249053490801 1 1 1 + 29 -0.001413805023889 0.836456034198074 0.743235870776386 1 1 1 + 29 0.335698693469909 0.005417003895147 0.003458969649775 1 1 1 + 29 0.504450837656928 0.162675190792567 -0.009129758339706 1 1 1 + 29 0.504089269834926 -0.004949373185007 0.243962527525789 1 1 1 + 29 0.328625765939215 0.169041089767494 0.255217215957743 1 1 1 + 29 0.335184409473962 0.000046503027482 0.500784121585630 1 1 1 + 29 0.505370030233308 0.169721352267516 0.496540213710181 1 1 1 + 29 0.504424298311039 -0.003145798482895 0.742628396271509 1 1 1 + 29 0.334865181070606 0.161877800242544 0.752602967849318 1 1 1 + 29 0.329232647167652 0.327246693267421 0.007654195632097 1 1 1 + 29 0.500886332901085 0.497575065808247 0.005014936933385 1 1 1 + 29 0.502800236180743 0.332601376131714 0.241837922377763 1 1 1 + 29 0.332475240992917 0.500969404615595 0.254773137156052 1 1 1 + 29 0.336068673667047 0.337883546696498 0.495841385724859 1 1 1 + 29 0.496273918852983 0.494299558791124 0.506192139979559 1 1 1 + 29 0.503307007658564 0.336918761991024 0.751451722062024 1 1 1 + 29 0.337127727127462 0.498551625913360 0.755906743858011 1 1 1 + 29 0.337855342018515 0.670503407996283 0.007741569851206 1 1 1 + 29 0.502590212235140 0.833391153951735 0.008156105917769 1 1 1 + 29 0.496554834820533 0.667883167314421 0.253694623804888 1 1 1 + 29 0.335015496931726 0.835707922742979 0.258007795719990 1 1 1 + 29 0.336848374956971 0.662741232794976 0.504951752614624 1 1 1 + 29 0.497010311183453 0.836956849381618 0.495928150466465 1 1 1 + 29 0.495549565801678 0.662682813153397 0.756572356518388 1 1 1 + 29 0.338138335774953 0.834286586724055 0.751979723003251 1 1 1 + 29 0.662640006053963 0.001089331777189 -0.007457821975769 1 1 1 + 29 0.833053424828621 0.165256124115169 0.005100444226586 1 1 1 + 29 0.831063058659547 0.002718652564671 0.242601904072029 1 1 1 + 29 0.661371484984772 0.166934561007141 0.247454980720222 1 1 1 + 29 0.669364467561640 0.002765825395920 0.496911238909512 1 1 1 + 29 0.832196080306279 0.166696375583153 0.500611549231067 1 1 1 + 29 0.827631466681769 -0.004843292262635 0.746788630520288 1 1 1 + 29 0.667328039805916 0.171379996836217 0.756271022027349 1 1 1 + 29 0.670652896503883 0.329541524607513 0.001722745863096 1 1 1 + 29 0.838577083977776 0.498706015630465 0.004182502368452 1 1 1 + 29 0.827523156282962 0.329615635565407 0.245390418393779 1 1 1 + 29 0.663151691632263 0.502617792549861 0.244536701221032 1 1 1 + 29 0.662022615097653 0.337032180651446 0.508000718213380 1 1 1 + 29 0.835816748741123 0.499392941305512 0.496489970679515 1 1 1 + 29 0.836780686670448 0.337796534595021 0.752117525910776 1 1 1 + 29 0.664824210083726 0.503543305466184 0.742458653318914 1 1 1 + 29 0.671038688421312 0.666084470209299 -0.006098509094165 1 1 1 + 29 0.834332153600353 0.834497963561630 0.006227104186932 1 1 1 + 29 0.832111083728485 0.671033834749449 0.248473691692856 1 1 1 + 29 0.662591557627729 0.837366195813272 0.254668087623242 1 1 1 + 29 0.671706545823203 0.663149042671129 0.497761457366758 1 1 1 + 29 0.837595864608295 0.827988313885457 0.499299804652595 1 1 1 + 29 0.831915900779361 0.669512681121203 0.754989473512578 1 1 1 + 29 0.667470688189271 0.837171449692270 0.756296916480986 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.240109253663990 -0.125268778846794 0.563780881438909 + 29 0.070394611064226 0.596269206072105 -0.240785627640811 + 29 -0.554337164903953 -0.064034799002725 0.231398884610902 + 29 0.382654225268520 -0.590098719630869 0.404373600834929 + 29 -0.093225019771907 0.300773722155702 -0.574372080590104 + 29 -0.459034297177034 -0.173147805602144 -0.331462287954922 + 29 0.407295865495763 -0.112610930139328 -0.442900627272557 + 29 0.320950020794215 0.354249858641296 -0.416624038085042 + 29 -0.203107049637006 -0.065258590349181 -0.187373957205843 + 29 -0.395891503035031 -0.319582584974862 0.360453182903320 + 29 0.751168816968935 0.002716718690049 0.165955874233759 + 29 0.273083258799831 0.353788446492459 0.011028875032555 + 29 0.129295398644797 0.179911663268497 0.665176940833549 + 29 -0.240179575596465 -0.375589474402706 0.011961707945884 + 29 0.173529975572673 0.132297315218782 -0.210121821224313 + 29 -0.461628036604502 -0.547739534241441 -0.222364927187123 + 29 0.026316861752994 0.407074062795783 -0.310921900229394 + 29 -0.342015510273782 -0.418604882429707 -0.214627539798707 + 29 0.120898484535566 -0.159647834843114 0.243402896599994 + 29 -0.387462143657079 0.091471663831562 0.122463165944711 + 29 -0.295415265421071 -0.060664367380845 0.041003699576671 + 29 0.435683186341964 0.271451333790273 -0.308362390064814 + 29 -0.537866501105062 0.056180280174092 0.274120832631778 + 29 -0.194485453066224 -0.048979885611572 -0.223579114715764 + 29 0.285452891549436 0.482815404045017 0.011154746836165 + 29 0.509721859667847 -0.400968886441164 -0.378403505443650 + 29 0.447926555960403 -0.799332205948019 -0.401132323990099 + 29 -0.502130128336105 0.470002403244043 0.078675607471038 + 29 -0.056821183370683 -0.326700960276303 0.208706856834489 + 29 0.508376959900497 0.215998564280547 -0.219050922977102 + 29 0.269444285891971 -0.311412676972914 -0.176211672272838 + 29 -0.080024410826240 -0.463147507785840 0.400238846062623 + 29 -0.494798826685772 -0.450229211718595 0.429832730157340 + 29 0.092226707819579 -0.152841697794900 0.183240750760633 + 29 0.268564881981054 0.025563555858878 -0.302632271296190 + 29 -0.092583420426922 0.045431601297233 0.331360783044287 + 29 0.023830044851629 0.595860537149233 -0.414666667333118 + 29 -0.383873378251564 -0.622976697472913 0.540150356311977 + 29 0.444342755591716 0.448947284332995 -0.376635607819067 + 29 0.571157500820331 -0.044310844718555 -0.259683523919778 + 29 0.550091103823042 0.297823532037069 0.222308551713560 + 29 0.199587450564284 0.123742595697841 0.527771911245442 + 29 -0.474515019127181 0.189635176885486 -0.075854946618570 + 29 0.289401801422434 0.074692969966957 0.554069697383909 + 29 0.376909915029022 -0.225451038530130 -0.106330410419657 + 29 -0.492196747289336 0.476571460387436 -0.451638736718853 + 29 -0.552393639554886 -0.449862900010489 0.226441075537658 + 29 0.274972697965247 0.147360601849478 -0.144186021531706 + 29 -0.479772536614300 0.088935612757415 -0.383827790576841 + 29 -0.190780120866145 0.093419339575233 0.488825999083009 + 29 0.117821117154290 0.179417667472924 -0.418515927200660 + 29 -0.375614387133979 0.121021549582053 -0.096913351068983 + 29 0.086815379777221 0.180169524495981 -0.099008781532617 + 29 0.114305579071003 -0.276591805581237 -0.000869542724278 + 29 -0.566580176850026 -0.521930064745966 -0.152487809209145 + 29 -0.259853169129509 0.283449001602780 0.548511626806210 + 29 0.225513108804641 -0.576266136838322 0.292507515524623 + 29 0.379152947325212 -0.207413523868241 0.017963594356763 + 29 -0.467879787080915 -0.272335832918232 -0.597424437522148 + 29 -0.320194919928454 0.166395108150409 -0.312536780909727 + 29 -0.626580623790373 0.173818147699504 0.558239485839188 + 29 0.278030543660694 0.055019358718140 0.111304709467554 + 29 0.525059556933431 0.484414785440854 0.070069856714479 + 29 -0.350988610921351 0.181361766607573 -0.590723261549857 + 29 0.421461189536471 -0.038247579905245 -0.402491548119562 + 29 0.228267368226139 -0.113994906857632 0.284369119455193 + 29 -0.028038507697844 0.453766252903382 0.055512997949976 + 29 -0.595215491102045 0.470814588890218 0.134171323361014 + 29 0.601483213631040 -0.370097807960296 -0.112808788491300 + 29 0.616795957750178 -0.494584685685090 0.002224498083158 + 29 -0.197571178722620 0.250992304272339 0.203942632504949 + 29 0.207643715722509 0.646140849451316 0.547941608638503 + Velocity (bohr/fs) + 29 -0.000762983714806 -0.000408469599827 0.001012616174135 + 29 -0.001607674980354 0.002273213341640 -0.001903123383916 + 29 -0.002294003939723 -0.002059408850931 -0.000342485047936 + 29 0.002048772120276 -0.000997912179031 0.002012653445302 + 29 -0.003131928340308 0.000334006589122 -0.002936943905349 + 29 -0.001292487353252 -0.001887536148712 -0.000617646357774 + 29 0.001924390748903 -0.001474797055817 -0.002225853366034 + 29 0.001183351614341 -0.000069255965017 -0.002534131355389 + 29 -0.000857748668295 -0.002717674770073 0.001276691181008 + 29 -0.003156656982371 -0.002827852817797 0.002810966455186 + 29 0.001921843267936 0.000289326498064 0.003670497104331 + 29 0.001365851674410 0.002233489139311 0.001255402063184 + 29 0.000330071582574 0.000390317964772 0.001688323078745 + 29 -0.001223804555785 -0.000826023182163 0.002856830407710 + 29 0.003489242866301 0.000315456575294 -0.001620212585413 + 29 -0.002415423607012 -0.002717395672060 0.000730371609036 + 29 -0.000750840257730 0.002669748057837 -0.001184268359577 + 29 -0.001299221103769 -0.001692449791654 -0.000838511300818 + 29 0.001436787150198 -0.000127974259306 0.003026202265555 + 29 -0.001274195522337 -0.001039865048549 0.001820620288589 + 29 -0.000872109724754 -0.001189901165861 0.002044491461774 + 29 0.003003192063822 0.000045268990683 -0.000344003805766 + 29 -0.002865336457676 -0.001790632255721 0.002405890884890 + 29 -0.000576807018750 0.002454245024887 -0.002818063049924 + 29 0.001029067466766 0.002787900676787 0.001687238530279 + 29 0.002005208743463 -0.001972351367699 -0.003527347222480 + 29 0.001888662959620 -0.001662168855870 -0.001998008740754 + 29 -0.002189765932070 0.000569748205473 0.002363619300405 + 29 0.001517934152552 0.000868260616054 -0.000150657186161 + 29 0.002691554536904 0.001716278839053 -0.001192525013421 + 29 0.002598895665594 -0.001588293219029 -0.003216887565868 + 29 0.001352989333165 -0.002370774161700 0.000251622917557 + 29 -0.001788268284268 -0.003387929619077 0.002685302840686 + 29 0.000436399671735 -0.001456487322610 0.002030125992747 + 29 0.001407976559175 -0.000602576481708 -0.003317838291498 + 29 -0.000397359852380 0.000609414139624 0.001543116711822 + 29 0.001950676780486 0.001865224760073 -0.001016627516151 + 29 -0.001799581290065 -0.002678714709626 0.001688007999425 + 29 0.001310535482361 0.001536705426754 0.001656306519469 + 29 0.001378272412734 -0.000956883489067 0.003577469658332 + 29 0.001955470874760 0.002077958312733 0.003248658884861 + 29 0.001419269863162 -0.000253279996988 0.002717006163824 + 29 -0.001350000421148 0.000421809339350 0.001995019000792 + 29 0.000492991183485 0.001589112764779 0.002584710475069 + 29 0.001660235443727 -0.002367991594918 0.002710733569364 + 29 -0.000955289717367 0.001467763192483 -0.000852005934512 + 29 -0.001885862356032 -0.001781355066738 0.002628725880549 + 29 0.002868628857993 0.000312626690330 0.001339012220369 + 29 -0.001800094275109 0.000589897597816 -0.002726956620747 + 29 0.000282875727135 -0.001287171260256 0.001292391153681 + 29 -0.002005893742906 0.001551582049159 -0.002634231398285 + 29 -0.003015218354271 -0.000095545771136 -0.000979328014823 + 29 0.001814165677883 0.001594008749218 -0.001271690962265 + 29 -0.001148912782815 0.000711377742329 0.000306639257412 + 29 -0.002807794797350 -0.002267955275071 -0.001191996267496 + 29 0.001137087065189 0.002804437427868 0.001775511391071 + 29 0.002407774305174 -0.001381996795502 0.000100699505825 + 29 0.002929595394388 -0.000435004832682 0.001974603803365 + 29 -0.003105940284898 -0.002074184087621 -0.000778640616464 + 29 -0.001830921073787 0.001531754573798 -0.001927658196035 + 29 -0.001881295372893 0.002301654865284 0.002560600189889 + 29 0.001152309277354 -0.000579452337732 -0.002021591876092 + 29 0.001263098184380 0.002120195028446 0.000874806631597 + 29 -0.000475360385733 0.002148461164400 -0.002235414169334 + 29 0.002196382185341 -0.000319290474465 -0.001992223411115 + 29 0.000181957643721 0.001140098903950 0.002394695493135 + 29 -0.000839875267382 0.002131909602404 -0.000896693389169 + 29 -0.001562730660609 0.001831851350107 0.001965413894300 + 29 0.002179534928196 -0.001658026632288 -0.000785150912627 + 29 0.001641998073743 -0.002719345280762 -0.000378577911299 + 29 -0.000578828149478 0.001477548223434 0.001980069719608 + 29 0.000054293242592 0.001244437939123 0.001727034573607 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459079E+06 + 29 0.1661383797E+03 -0.1678632468E+04 0.1899946423E+02 + 29 0.1661730681E+03 -0.1678479845E+04 0.1900010830E+02 + 29 0.1661727704E+03 -0.1678438383E+04 0.1900021484E+02 + 29 0.1661873266E+03 -0.1678346826E+04 0.1900079585E+02 + 29 0.1662033355E+03 -0.1678322306E+04 0.1900030658E+02 + 29 0.1661980853E+03 -0.1678317315E+04 0.1900122122E+02 + 29 0.1661469540E+03 -0.1678571817E+04 0.1900033095E+02 + 29 0.1661481067E+03 -0.1678662463E+04 0.1899813640E+02 + 29 0.1661693643E+03 -0.1678523413E+04 0.1899970653E+02 + 29 0.1661396643E+03 -0.1678706026E+04 0.1899660946E+02 + 29 0.1662073015E+03 -0.1678229056E+04 0.1900130597E+02 + 29 0.1661588379E+03 -0.1678555799E+04 0.1899997194E+02 + 29 0.1661806819E+03 -0.1678364167E+04 0.1900085781E+02 + 29 0.1661751594E+03 -0.1678343089E+04 0.1900106229E+02 + 29 0.1661696955E+03 -0.1678468873E+04 0.1899956150E+02 + 29 0.1662178570E+03 -0.1678266773E+04 0.1900139390E+02 + 29 0.1661878715E+03 -0.1678402408E+04 0.1900051485E+02 + 29 0.1661281749E+03 -0.1678622482E+04 0.1900073076E+02 + 29 0.1661458483E+03 -0.1678626537E+04 0.1899867088E+02 + 29 0.1661959237E+03 -0.1678377691E+04 0.1900021760E+02 + 29 0.1661766829E+03 -0.1678411336E+04 0.1900031092E+02 + 29 0.1661713831E+03 -0.1678578838E+04 0.1899835060E+02 + 29 0.1661284871E+03 -0.1678725835E+04 0.1899816702E+02 + 29 0.1661544181E+03 -0.1678428551E+04 0.1900099830E+02 + 29 0.1661370152E+03 -0.1678760348E+04 0.1899688362E+02 + 29 0.1661921331E+03 -0.1678277043E+04 0.1900040924E+02 + 29 0.1662175494E+03 -0.1678184808E+04 0.1900109725E+02 + 29 0.1661586045E+03 -0.1678607686E+04 0.1899830580E+02 + 29 0.1661770487E+03 -0.1678325960E+04 0.1900251523E+02 + 29 0.1661296502E+03 -0.1678631918E+04 0.1899811050E+02 + 29 0.1661917990E+03 -0.1678313415E+04 0.1900023408E+02 + 29 0.1661380327E+03 -0.1678640475E+04 0.1899922376E+02 + 29 0.1661642414E+03 -0.1678422142E+04 0.1899997790E+02 + 29 0.1661595164E+03 -0.1678419524E+04 0.1900184526E+02 + 29 0.1661660912E+03 -0.1678422663E+04 0.1899964856E+02 + 29 0.1661834152E+03 -0.1678438984E+04 0.1899979190E+02 + 29 0.1662011317E+03 -0.1678437079E+04 0.1899908637E+02 + 29 0.1662454559E+03 -0.1678190051E+04 0.1900113672E+02 + 29 0.1661880616E+03 -0.1678362136E+04 0.1900024700E+02 + 29 0.1661581929E+03 -0.1678433200E+04 0.1900071056E+02 + 29 0.1661561379E+03 -0.1678485112E+04 0.1900063330E+02 + 29 0.1661974793E+03 -0.1678338483E+04 0.1900039470E+02 + 29 0.1661703415E+03 -0.1678487546E+04 0.1899930606E+02 + 29 0.1661983325E+03 -0.1678297004E+04 0.1900129235E+02 + 29 0.1661691300E+03 -0.1678489958E+04 0.1899948881E+02 + 29 0.1661897881E+03 -0.1678372901E+04 0.1900078857E+02 + 29 0.1661579711E+03 -0.1678450062E+04 0.1899979749E+02 + 29 0.1661489557E+03 -0.1678605094E+04 0.1899913922E+02 + 29 0.1662254074E+03 -0.1678153675E+04 0.1900115505E+02 + 29 0.1661724884E+03 -0.1678491212E+04 0.1899980226E+02 + 29 0.1661842846E+03 -0.1678434867E+04 0.1899860207E+02 + 29 0.1661980595E+03 -0.1678279527E+04 0.1900148881E+02 + 29 0.1661603427E+03 -0.1678416954E+04 0.1900035567E+02 + 29 0.1661221792E+03 -0.1678673090E+04 0.1899932700E+02 + 29 0.1661468519E+03 -0.1678455241E+04 0.1899971835E+02 + 29 0.1661827437E+03 -0.1678335303E+04 0.1900103202E+02 + 29 0.1662034830E+03 -0.1678242093E+04 0.1900115046E+02 + 29 0.1661460797E+03 -0.1678486032E+04 0.1899959102E+02 + 29 0.1661490338E+03 -0.1678610097E+04 0.1899864522E+02 + 29 0.1661334704E+03 -0.1678533102E+04 0.1900053378E+02 + 29 0.1661817408E+03 -0.1678392335E+04 0.1899932858E+02 + 29 0.1661559433E+03 -0.1678522911E+04 0.1899956153E+02 + 29 0.1661802147E+03 -0.1678366106E+04 0.1900136371E+02 + 29 0.1661869370E+03 -0.1678469793E+04 0.1899910698E+02 + 29 0.1661535916E+03 -0.1678523588E+04 0.1899960662E+02 + 29 0.1661916911E+03 -0.1678372037E+04 0.1900025669E+02 + 29 0.1661736203E+03 -0.1678292968E+04 0.1900223889E+02 + 29 0.1661742032E+03 -0.1678439544E+04 0.1899936353E+02 + 29 0.1661337375E+03 -0.1678704376E+04 0.1899806518E+02 + 29 0.1661923274E+03 -0.1678280935E+04 0.1900154104E+02 + 29 0.1661888514E+03 -0.1678457441E+04 0.1899933275E+02 + 29 0.1661702011E+03 -0.1678491185E+04 0.1899971667E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2200000000E+02, Etot,Ep,Ek (eV) = -0.3576808033E+06 -0.3576814723E+06 0.6689864720E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2200000000E+02 0.71882E+02 0.30000E+03 0.25884E+03 0.10000E+03 0.56944E+04 + TOTAL MOMENTUM + 0.42552E+00 -0.39821E+00 0.17996E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.3724042977E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732683E+03 -0.557557E+00 -0.178934E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.557555E+00 0.732693E+03 -0.271757E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.178955E+00 -0.271761E+00 0.732966E+03 + Pressure Internal(Hartree/bohr^3) + -0.4667842691E-02 0.3552128104E-05 0.1140037872E-05 + 0.3552128104E-05 -0.4667908654E-02 0.1731347403E-05 + 0.1140037872E-05 0.1731347403E-05 -0.4669647880E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998112277034472 0.998978707153116 0.005056488728221 1 1 1 + 29 0.164677785179985 0.171836226065409 0.994785539990793 1 1 1 + 29 0.161600166426326 0.996885468419040 0.250496738543839 1 1 1 + 29 0.004123571242420 0.163267630749957 0.256202294241411 1 1 1 + 29 0.995264973247666 0.001491502743412 0.490913330718235 1 1 1 + 29 0.163290592844292 0.163395864078764 0.497059385159816 1 1 1 + 29 0.170763712327934 0.997555164231410 0.743111380993835 1 1 1 + 29 0.002760858840194 0.167799507547279 0.742575337295257 1 1 1 + 29 0.998063819090239 0.329332318966449 0.001703438259010 1 1 1 + 29 0.160888678641413 0.494907728472970 0.007746603435480 1 1 1 + 29 0.171885073180112 0.333757322670034 0.258533985757253 1 1 1 + 29 0.002864945468430 0.504375423543311 0.252720400023618 1 1 1 + 29 0.000927621980489 0.334474140333367 0.506975548312824 1 1 1 + 29 0.164165834892445 0.497593159804205 0.506047069058414 1 1 1 + 29 0.172106415999682 0.334183094737577 0.745572249756042 1 1 1 + 29 0.995108352848379 0.494373553266133 0.750419331780576 1 1 1 + 29 0.999007229159346 0.671763045692355 0.995967517990667 1 1 1 + 29 0.163662428352289 0.829555701974582 0.997132980855848 1 1 1 + 29 0.169089371155064 0.665944092145564 0.257581938531238 1 1 1 + 29 0.996932270838219 0.832198675938160 0.254401057325528 1 1 1 + 29 0.997773749356633 0.664778705466291 0.504521422884846 1 1 1 + 29 0.172345477375732 0.834320983995135 0.497767647733809 1 1 1 + 29 0.160820698862298 0.664327158917107 0.756424415910685 1 1 1 + 29 0.998559066307096 0.836577588501662 0.743029443582597 1 1 1 + 29 0.335747523010828 0.005551320762644 0.003583848555194 1 1 1 + 29 0.504546310343977 0.162580580907826 0.990612891411168 1 1 1 + 29 0.504179418309173 0.994974120268496 0.243818713634571 1 1 1 + 29 0.328521125156383 0.169065944458495 0.255391495467528 1 1 1 + 29 0.335259775376361 0.000091668343110 0.500770772726324 1 1 1 + 29 0.505499410060249 0.169804607656677 0.496454163920002 1 1 1 + 29 0.504550771530790 0.996777933941745 0.742391926412252 1 1 1 + 29 0.334932562706693 0.161763947278409 0.752617413460468 1 1 1 + 29 0.329147784608306 0.327082514020328 0.007848625545213 1 1 1 + 29 0.500907241629564 0.497504199840744 0.005163414156327 1 1 1 + 29 0.502867897573312 0.332571437007599 0.241595298945643 1 1 1 + 29 0.332456262883979 0.500999185318482 0.254883982603795 1 1 1 + 29 0.336164848572330 0.337971503803997 0.495770417450169 1 1 1 + 29 0.496187722395682 0.494171613946364 0.506311530843025 1 1 1 + 29 0.503368628199714 0.336991520599554 0.751578374331245 1 1 1 + 29 0.337191806909272 0.498504676311387 0.756174495898208 1 1 1 + 29 0.337948076109688 0.670603954467702 0.007979910230243 1 1 1 + 29 0.502658913413815 0.833377780045261 0.008351857891084 1 1 1 + 29 0.496491476004631 0.667902674740579 0.253843216090875 1 1 1 + 29 0.335037822754607 0.835785885026165 0.258193471161737 1 1 1 + 29 0.336927737962701 0.662625856200996 0.505153686692733 1 1 1 + 29 0.496966570187212 0.837026009979578 0.495869765415295 1 1 1 + 29 0.495460285676732 0.662597978010282 0.756764727031271 1 1 1 + 29 0.338278092138995 0.834300997179558 0.752080432545681 1 1 1 + 29 0.662554454418160 0.001117844570703 0.992344180036929 1 1 1 + 29 0.833068728898291 0.165191899543886 0.005191064567509 1 1 1 + 29 0.830963166780279 0.002794029422465 0.242411139063633 1 1 1 + 29 0.661225192051523 0.166928996407549 0.247383444948469 1 1 1 + 29 0.669453460207417 0.002843292400119 0.496818065954047 1 1 1 + 29 0.832138538188433 0.166733442484145 0.500634275127326 1 1 1 + 29 0.827496752629417 0.995048343647630 0.746701922172257 1 1 1 + 29 0.667386014974266 0.171516523633933 0.756396807767182 1 1 1 + 29 0.670770237481322 0.329477296583084 0.001727139865775 1 1 1 + 29 0.838719123374500 0.498685980733413 0.004328598807401 1 1 1 + 29 0.827373027473451 0.329515097386420 0.245338996628851 1 1 1 + 29 0.663063502348834 0.502692281157513 0.244397170437370 1 1 1 + 29 0.661934078959529 0.337144641777233 0.508184563782244 1 1 1 + 29 0.835871716905994 0.499363938411908 0.496339038200909 1 1 1 + 29 0.836839400283413 0.337897863157214 0.752181599795555 1 1 1 + 29 0.664803185400935 0.503648147834978 0.742299239034939 1 1 1 + 29 0.671144219698634 0.666068968140456 0.993758119857355 1 1 1 + 29 0.834339545090478 0.834555068202242 0.006401529792917 1 1 1 + 29 0.832069799299594 0.671135956055851 0.248406679982907 1 1 1 + 29 0.662518535809518 0.837453378489855 0.254812285130801 1 1 1 + 29 0.671809987016118 0.663069741151784 0.497704473452782 1 1 1 + 29 0.837672650535313 0.827857465126792 0.499271735116142 1 1 1 + 29 0.831888693852780 0.669583901369064 0.755134025410878 1 1 1 + 29 0.667471918618852 0.837228395566008 0.756419116883786 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001887722965529 -0.001021292846884 0.005056488728221 1 1 1 + 29 0.164677785179985 0.171836226065408 -0.005214460009207 1 1 1 + 29 0.161600166426326 -0.003114531580960 0.250496738543840 1 1 1 + 29 0.004123571242419 0.163267630749957 0.256202294241411 1 1 1 + 29 -0.004735026752335 0.001491502743413 0.490913330718235 1 1 1 + 29 0.163290592844292 0.163395864078763 0.497059385159816 1 1 1 + 29 0.170763712327934 -0.002444835768589 0.743111380993836 1 1 1 + 29 0.002760858840194 0.167799507547279 0.742575337295257 1 1 1 + 29 -0.001936180909761 0.329332318966449 0.001703438259010 1 1 1 + 29 0.160888678641413 0.494907728472970 0.007746603435479 1 1 1 + 29 0.171885073180111 0.333757322670034 0.258533985757253 1 1 1 + 29 0.002864945468430 0.504375423543311 0.252720400023617 1 1 1 + 29 0.000927621980489 0.334474140333367 0.506975548312824 1 1 1 + 29 0.164165834892445 0.497593159804205 0.506047069058415 1 1 1 + 29 0.172106415999682 0.334183094737577 0.745572249756042 1 1 1 + 29 -0.004891647151620 0.494373553266133 0.750419331780576 1 1 1 + 29 -0.000992770840654 0.671763045692355 -0.004032482009333 1 1 1 + 29 0.163662428352289 0.829555701974582 -0.002867019144152 1 1 1 + 29 0.169089371155063 0.665944092145564 0.257581938531238 1 1 1 + 29 -0.003067729161781 0.832198675938160 0.254401057325528 1 1 1 + 29 -0.002226250643366 0.664778705466292 0.504521422884846 1 1 1 + 29 0.172345477375732 0.834320983995136 0.497767647733809 1 1 1 + 29 0.160820698862298 0.664327158917107 0.756424415910685 1 1 1 + 29 -0.001440933692903 0.836577588501662 0.743029443582597 1 1 1 + 29 0.335747523010828 0.005551320762644 0.003583848555194 1 1 1 + 29 0.504546310343977 0.162580580907826 -0.009387108588831 1 1 1 + 29 0.504179418309174 -0.005025879731504 0.243818713634571 1 1 1 + 29 0.328521125156383 0.169065944458495 0.255391495467528 1 1 1 + 29 0.335259775376362 0.000091668343111 0.500770772726324 1 1 1 + 29 0.505499410060248 0.169804607656677 0.496454163920002 1 1 1 + 29 0.504550771530790 -0.003222066058256 0.742391926412252 1 1 1 + 29 0.334932562706693 0.161763947278410 0.752617413460469 1 1 1 + 29 0.329147784608306 0.327082514020328 0.007848625545213 1 1 1 + 29 0.500907241629564 0.497504199840744 0.005163414156327 1 1 1 + 29 0.502867897573312 0.332571437007599 0.241595298945644 1 1 1 + 29 0.332456262883979 0.500999185318482 0.254883982603795 1 1 1 + 29 0.336164848572330 0.337971503803996 0.495770417450169 1 1 1 + 29 0.496187722395683 0.494171613946363 0.506311530843025 1 1 1 + 29 0.503368628199714 0.336991520599554 0.751578374331244 1 1 1 + 29 0.337191806909272 0.498504676311387 0.756174495898207 1 1 1 + 29 0.337948076109688 0.670603954467702 0.007979910230243 1 1 1 + 29 0.502658913413815 0.833377780045261 0.008351857891084 1 1 1 + 29 0.496491476004631 0.667902674740579 0.253843216090875 1 1 1 + 29 0.335037822754606 0.835785885026164 0.258193471161737 1 1 1 + 29 0.336927737962701 0.662625856200995 0.505153686692734 1 1 1 + 29 0.496966570187212 0.837026009979578 0.495869765415295 1 1 1 + 29 0.495460285676732 0.662597978010283 0.756764727031271 1 1 1 + 29 0.338278092138995 0.834300997179558 0.752080432545681 1 1 1 + 29 0.662554454418159 0.001117844570703 -0.007655819963071 1 1 1 + 29 0.833068728898291 0.165191899543885 0.005191064567509 1 1 1 + 29 0.830963166780280 0.002794029422465 0.242411139063633 1 1 1 + 29 0.661225192051523 0.166928996407549 0.247383444948469 1 1 1 + 29 0.669453460207418 0.002843292400119 0.496818065954047 1 1 1 + 29 0.832138538188433 0.166733442484145 0.500634275127326 1 1 1 + 29 0.827496752629417 -0.004951656352370 0.746701922172257 1 1 1 + 29 0.667386014974266 0.171516523633933 0.756396807767182 1 1 1 + 29 0.670770237481322 0.329477296583084 0.001727139865775 1 1 1 + 29 0.838719123374500 0.498685980733413 0.004328598807401 1 1 1 + 29 0.827373027473450 0.329515097386420 0.245338996628851 1 1 1 + 29 0.663063502348834 0.502692281157513 0.244397170437370 1 1 1 + 29 0.661934078959530 0.337144641777233 0.508184563782245 1 1 1 + 29 0.835871716905994 0.499363938411908 0.496339038200909 1 1 1 + 29 0.836839400283412 0.337897863157214 0.752181599795556 1 1 1 + 29 0.664803185400935 0.503648147834978 0.742299239034940 1 1 1 + 29 0.671144219698634 0.666068968140456 -0.006241880142645 1 1 1 + 29 0.834339545090478 0.834555068202241 0.006401529792917 1 1 1 + 29 0.832069799299594 0.671135956055851 0.248406679982907 1 1 1 + 29 0.662518535809518 0.837453378489855 0.254812285130801 1 1 1 + 29 0.671809987016118 0.663069741151784 0.497704473452781 1 1 1 + 29 0.837672650535312 0.827857465126791 0.499271735116142 1 1 1 + 29 0.831888693852780 0.669583901369064 0.755134025410878 1 1 1 + 29 0.667471918618852 0.837228395566007 0.756419116883786 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.244344388452405 -0.125839946753158 0.570840617990493 + 29 0.067138677308135 0.609157875901373 -0.246620985771677 + 29 -0.564633712530176 -0.066961214389505 0.231326323453079 + 29 0.392279209841335 -0.598296717942576 0.414298860518131 + 29 -0.096673993916484 0.304185008814007 -0.585867559718079 + 29 -0.465781889959237 -0.175384933051738 -0.337929153087223 + 29 0.413068563832904 -0.116191242025955 -0.452688721454672 + 29 0.327135844274820 0.358230960467218 -0.424848066233583 + 29 -0.204084239624723 -0.070430148907627 -0.187534460666056 + 29 -0.403757621023013 -0.324715114844082 0.366724130767478 + 29 0.763264020243422 0.001420616380863 0.172601294400919 + 29 0.276674986035938 0.357935360614288 0.011633976619549 + 29 0.130064989278040 0.184018885250973 0.674041109803356 + 29 -0.246735848048707 -0.382732758740711 0.014667147704360 + 29 0.181950305752718 0.137165909163997 -0.216517284441284 + 29 -0.472091190534816 -0.558741340470864 -0.225016730357751 + 29 0.027135389679197 0.414873837960182 -0.316409626350396 + 29 -0.347557103934794 -0.426785799288718 -0.217683764698968 + 29 0.123207496234536 -0.160620567671924 0.249395011988749 + 29 -0.396184936843218 0.091185510350331 0.128282651954275 + 29 -0.300296963421842 -0.062083426583558 0.042409626630401 + 29 0.443412777856738 0.274714323850995 -0.316389333799144 + 29 -0.549774393212332 0.056129585446993 0.279426786847974 + 29 -0.199234084058330 -0.044670905079235 -0.232756393301887 + 29 0.291322710135943 0.491415257268258 0.013742830595779 + 29 0.518687698641895 -0.409055006796361 -0.386271644324653 + 29 0.456980731887489 -0.813181016115015 -0.410860644592268 + 29 -0.509864834028996 0.476957959686252 0.083143140288363 + 29 -0.055621917419524 -0.327983564904045 0.210209022371766 + 29 0.518217225035763 0.220359197128514 -0.226193517669171 + 29 0.276684440062956 -0.320944092873180 -0.184666162984110 + 29 -0.078294417313521 -0.472066184419459 0.404405142965780 + 29 -0.502733369876958 -0.460949433120726 0.437669885784943 + 29 0.094959826954883 -0.160013128240716 0.189048608591918 + 29 0.274731669705415 0.026210796305508 -0.312970785504374 + 29 -0.093083799701965 0.047389966378645 0.338581313485424 + 29 0.025354192330050 0.605730535631681 -0.421809031936833 + 29 -0.391759249967513 -0.635612472922337 0.548124097072976 + 29 0.450076389978938 0.457776912121586 -0.380370101148661 + 29 0.580866173505120 -0.045330883956799 -0.260128766959768 + 29 0.559153288224923 0.303578686450909 0.227715855042488 + 29 0.204872763224358 0.125213425368454 0.537954431771276 + 29 -0.481741461015266 0.191282206832097 -0.075963569631085 + 29 0.291123194777924 0.078718493193094 0.565749164323810 + 29 0.384705289261507 -0.232574840092154 -0.105996759637951 + 29 -0.499279408225621 0.485321825796579 -0.457893832412064 + 29 -0.561134419611266 -0.456271855106504 0.230083731555402 + 29 0.282722056553117 0.147410791712561 -0.144146798268480 + 29 -0.489452934803514 0.091775491885732 -0.392671032308028 + 29 -0.192998004576789 0.091524212652983 0.497180604223786 + 29 0.115029909366999 0.182426033777025 -0.428481128462273 + 29 -0.386876759718603 0.122944664301032 -0.095832167707434 + 29 0.091959966384381 0.184100312102940 -0.102409068246770 + 29 0.112831267408177 -0.279000534628374 0.000363698158253 + 29 -0.577499150877106 -0.531905901529554 -0.154459470358467 + 29 -0.263281816573748 0.291532726861885 0.560986981580111 + 29 0.231992889409384 -0.586998097684234 0.295236077935186 + 29 0.387006093931154 -0.210587581127412 0.016895987559091 + 29 -0.476091933613578 -0.278452090939599 -0.606466270520335 + 29 -0.329190642657126 0.172218563028182 -0.319938787580124 + 29 -0.638047951800726 0.177958734501541 0.570365906063529 + 29 0.284422416954953 0.054591487058564 0.109524022497878 + 29 0.534276095050036 0.494176268005016 0.071713999399879 + 29 -0.356208159902532 0.186451973762039 -0.602418901454788 + 29 0.431492124268878 -0.038718279520307 -0.411222930269632 + 29 0.232017584386391 -0.115194322059912 0.294089579941963 + 29 -0.029665890155833 0.464745912463314 0.054619606636994 + 29 -0.607483034370944 0.481431656576399 0.138861566260052 + 29 0.610281284521718 -0.376362099489670 -0.114162854573407 + 29 0.629393131143894 -0.503424076332276 0.000216285431324 + 29 -0.203186344440706 0.256009515312680 0.210604588453466 + 29 0.209377089539042 0.659100248051319 0.557739315609740 + Velocity (bohr/fs) + 29 -0.000714056993135 -0.000383476210480 0.000876149197135 + 29 -0.001673106406633 0.002162060508816 -0.001885979416560 + 29 -0.002196017044215 -0.002098534708873 -0.000419483318340 + 29 0.001993910801615 -0.000853206182758 0.001950408060571 + 29 -0.003192786291402 0.000255427647269 -0.002851117797037 + 29 -0.001194452221346 -0.001890156598443 -0.000537706759383 + 29 0.001859405511948 -0.001483176019383 -0.002158440859834 + 29 0.001122494649892 -0.000174871712045 -0.002483302166623 + 29 -0.000822740266147 -0.002774715878666 0.001367307098916 + 29 -0.003129500857884 -0.002814009111660 0.002784587477453 + 29 0.001755805827213 0.000296898901745 0.003724942925267 + 29 0.001324456603095 0.002193043021885 0.001287573730975 + 29 0.000301662675946 0.000348397254705 0.001541180042745 + 29 -0.001187539246825 -0.000739032288533 0.002933670239181 + 29 0.003536105559594 0.000285164885812 -0.001603916618767 + 29 -0.002347819503714 -0.002633188043867 0.000816096506257 + 29 -0.000779830543481 0.002625591032266 -0.001126456851143 + 29 -0.001235601881620 -0.001617270446095 -0.000799304666167 + 29 0.001441865663434 -0.000084993967904 0.003040004281327 + 29 -0.001196182328538 -0.001095819220638 0.001835577213213 + 29 -0.000810079095283 -0.001205660846266 0.002090118678538 + 29 0.002960141347088 -0.000032913836207 -0.000262827626696 + 29 -0.002788049637340 -0.001857563012957 0.002393328739558 + 29 -0.000535821177430 0.002537210128915 -0.002831289431405 + 29 0.000974226462523 0.002724926152453 0.001731285749247 + 29 0.001912238307623 -0.001910225610650 -0.003515752589320 + 29 0.001810368137974 -0.001474525084251 -0.001936321400460 + 29 -0.002104397957924 0.000448071750611 0.002406855611437 + 29 0.001577179750649 0.000988041852493 -0.000215861908175 + 29 0.002618239558218 0.001701283063436 -0.001161438687435 + 29 0.002592865864342 -0.001541165506744 -0.003255270108997 + 29 0.001414249216747 -0.002301691146769 0.000141664117955 + 29 -0.001693660983426 -0.003351081178974 0.002634957514865 + 29 0.000421495450661 -0.001452120134110 0.002033318677287 + 29 0.001368711756613 -0.000627133750700 -0.003322012944827 + 29 -0.000381573684272 0.000613127287464 0.001489244326072 + 29 0.001998633450533 0.001743103121961 -0.000923651197374 + 29 -0.001737577853347 -0.002571283944112 0.001577365923937 + 29 0.001217432739600 0.001448202401095 0.001813239169573 + 29 0.001249604479014 -0.000970876329376 0.003754171614593 + 29 0.001849334508933 0.002049168702985 0.003274969100968 + 29 0.001400523472711 -0.000296656609883 0.002638716920412 + 29 -0.001249015948741 0.000378306935591 0.002073472425714 + 29 0.000422458907456 0.001611690109604 0.002494813542132 + 29 0.001596334466131 -0.002368256168337 0.002818211511608 + 29 -0.000838029355989 0.001369285772733 -0.000743749492893 + 29 -0.001777136107621 -0.001699849889001 0.002636575374985 + 29 0.002868537087526 0.000278572954616 0.001418792984686 + 29 -0.001709939448457 0.000580272268287 -0.002691028310110 + 29 0.000346703818768 -0.001350445224279 0.001185450691059 + 29 -0.002096443857343 0.001542774166605 -0.002585426510621 + 29 -0.002989472287846 -0.000133739947994 -0.000978954377983 + 29 0.001839411246739 0.001586046569662 -0.001278315719977 + 29 -0.001214419243597 0.000812309611618 0.000315376336398 + 29 -0.002720671006299 -0.002178708924850 -0.001181015900064 + 29 0.001245324275650 0.002800016968724 0.001664253641259 + 29 0.002409238497661 -0.001251798694205 0.000018033571217 + 29 0.002900896578100 -0.000386479919185 0.002025320582520 + 29 -0.003056353721079 -0.002052651734191 -0.000625485125725 + 29 -0.001788170805510 0.001525766249629 -0.001890101283442 + 29 -0.001750456432044 0.002315503425815 0.002468743713680 + 29 0.001103034031349 -0.000611770929485 -0.002110836382724 + 29 0.001144661440834 0.002037721411681 0.000878894378801 + 29 -0.000385900470402 0.002155648333510 -0.002124980732636 + 29 0.002134340159491 -0.000317113606030 -0.001930122154817 + 29 0.000120131494015 0.001205654947844 0.002378192723425 + 29 -0.000855208844913 0.002058507853889 -0.000938050907920 + 29 -0.001431901528567 0.001745064069462 0.001981219121785 + 29 0.002064813365101 -0.001596268197987 -0.000774311617702 + 29 0.001507081029428 -0.002650974376496 -0.000389628989016 + 29 -0.000536875452404 0.001445529562063 0.001975700054015 + 29 -0.000004845297008 0.001089697127208 0.001614962643609 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459063E+06 + 29 0.1661380442E+03 -0.1678615265E+04 0.1899920948E+02 + 29 0.1661738694E+03 -0.1678485112E+04 0.1900014856E+02 + 29 0.1661733767E+03 -0.1678439971E+04 0.1900019765E+02 + 29 0.1661887281E+03 -0.1678360030E+04 0.1900092020E+02 + 29 0.1662049849E+03 -0.1678347163E+04 0.1900053220E+02 + 29 0.1661992254E+03 -0.1678300727E+04 0.1900114003E+02 + 29 0.1661473710E+03 -0.1678582671E+04 0.1900039944E+02 + 29 0.1661483641E+03 -0.1678661575E+04 0.1899800537E+02 + 29 0.1661693573E+03 -0.1678496179E+04 0.1899945251E+02 + 29 0.1661408645E+03 -0.1678770536E+04 0.1899706379E+02 + 29 0.1662093087E+03 -0.1678257562E+04 0.1900163181E+02 + 29 0.1661595185E+03 -0.1678551690E+04 0.1899990151E+02 + 29 0.1661813301E+03 -0.1678354280E+04 0.1900075972E+02 + 29 0.1661756436E+03 -0.1678328844E+04 0.1900096750E+02 + 29 0.1661700739E+03 -0.1678466565E+04 0.1899952365E+02 + 29 0.1662201410E+03 -0.1678287040E+04 0.1900162557E+02 + 29 0.1661891155E+03 -0.1678403737E+04 0.1900049458E+02 + 29 0.1661276723E+03 -0.1678608181E+04 0.1900058367E+02 + 29 0.1661457057E+03 -0.1678623808E+04 0.1899853945E+02 + 29 0.1661964292E+03 -0.1678349613E+04 0.1899991868E+02 + 29 0.1661769011E+03 -0.1678386080E+04 0.1900004627E+02 + 29 0.1661722565E+03 -0.1678580022E+04 0.1899826023E+02 + 29 0.1661289999E+03 -0.1678752095E+04 0.1899831440E+02 + 29 0.1661542912E+03 -0.1678420379E+04 0.1900088355E+02 + 29 0.1661368875E+03 -0.1678763155E+04 0.1899680008E+02 + 29 0.1661946883E+03 -0.1678324887E+04 0.1900092857E+02 + 29 0.1662204909E+03 -0.1678220161E+04 0.1900148721E+02 + 29 0.1661592592E+03 -0.1678605377E+04 0.1899829616E+02 + 29 0.1661768298E+03 -0.1678274520E+04 0.1900216271E+02 + 29 0.1661298321E+03 -0.1678646247E+04 0.1899818242E+02 + 29 0.1661934626E+03 -0.1678334681E+04 0.1900046471E+02 + 29 0.1661377398E+03 -0.1678629940E+04 0.1899912453E+02 + 29 0.1661659510E+03 -0.1678482363E+04 0.1900055352E+02 + 29 0.1661598967E+03 -0.1678396646E+04 0.1900172383E+02 + 29 0.1661665092E+03 -0.1678419133E+04 0.1899963554E+02 + 29 0.1661833472E+03 -0.1678408027E+04 0.1899950952E+02 + 29 0.1662028971E+03 -0.1678436608E+04 0.1899910934E+02 + 29 0.1662486900E+03 -0.1678226601E+04 0.1900154695E+02 + 29 0.1661886329E+03 -0.1678346587E+04 0.1900015212E+02 + 29 0.1661582720E+03 -0.1678422077E+04 0.1900065440E+02 + 29 0.1661572479E+03 -0.1678515242E+04 0.1900092363E+02 + 29 0.1661983821E+03 -0.1678331443E+04 0.1900036780E+02 + 29 0.1661706011E+03 -0.1678471493E+04 0.1899912708E+02 + 29 0.1661997262E+03 -0.1678295445E+04 0.1900132482E+02 + 29 0.1661693458E+03 -0.1678484436E+04 0.1899941843E+02 + 29 0.1661910664E+03 -0.1678367590E+04 0.1900077048E+02 + 29 0.1661590928E+03 -0.1678477327E+04 0.1900006660E+02 + 29 0.1661484843E+03 -0.1678593792E+04 0.1899895315E+02 + 29 0.1662272296E+03 -0.1678144983E+04 0.1900119111E+02 + 29 0.1661728796E+03 -0.1678465926E+04 0.1899955074E+02 + 29 0.1661854317E+03 -0.1678434623E+04 0.1899856127E+02 + 29 0.1661990936E+03 -0.1678262270E+04 0.1900142739E+02 + 29 0.1661603280E+03 -0.1678386271E+04 0.1900012335E+02 + 29 0.1661207407E+03 -0.1678630621E+04 0.1899889092E+02 + 29 0.1661479296E+03 -0.1678486461E+04 0.1899998835E+02 + 29 0.1661836362E+03 -0.1678327095E+04 0.1900104806E+02 + 29 0.1662050182E+03 -0.1678233954E+04 0.1900114633E+02 + 29 0.1661460167E+03 -0.1678487399E+04 0.1899954387E+02 + 29 0.1661504197E+03 -0.1678653091E+04 0.1899894283E+02 + 29 0.1661332428E+03 -0.1678528435E+04 0.1900049041E+02 + 29 0.1661835510E+03 -0.1678430299E+04 0.1899967999E+02 + 29 0.1661552093E+03 -0.1678486885E+04 0.1899919394E+02 + 29 0.1661812239E+03 -0.1678368196E+04 0.1900142348E+02 + 29 0.1661880143E+03 -0.1678473194E+04 0.1899912759E+02 + 29 0.1661541390E+03 -0.1678520942E+04 0.1899956832E+02 + 29 0.1661921790E+03 -0.1678346172E+04 0.1899999853E+02 + 29 0.1661741824E+03 -0.1678276369E+04 0.1900212692E+02 + 29 0.1661753149E+03 -0.1678448193E+04 0.1899942727E+02 + 29 0.1661341924E+03 -0.1678717189E+04 0.1899810010E+02 + 29 0.1661942194E+03 -0.1678296301E+04 0.1900173303E+02 + 29 0.1661895460E+03 -0.1678444347E+04 0.1899914254E+02 + 29 0.1661713317E+03 -0.1678491762E+04 0.1899972700E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2300000000E+02, Etot,Ep,Ek (eV) = -0.3576807529E+06 -0.3576814176E+06 0.6646943072E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2300000000E+02 0.71421E+02 0.30000E+03 0.25069E+03 0.10000E+03 0.57658E+04 + TOTAL MOMENTUM + 0.44149E+00 -0.41306E+00 0.18687E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.4664036718E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732554E+03 -0.578252E+00 -0.175727E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.578287E+00 0.732553E+03 -0.270857E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.175735E+00 -0.270858E+00 0.732847E+03 + Pressure Internal(Hartree/bohr^3) + -0.4667025800E-02 0.3684093717E-05 0.1119562197E-05 + 0.3684093717E-05 -0.4667015944E-02 0.1725604885E-05 + 0.1119562197E-05 0.1725604885E-05 -0.4668890360E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998078555042256 0.998960559526376 0.005115713153413 1 1 1 + 29 0.164594301155967 0.171939244563159 0.994647759608613 1 1 1 + 29 0.161495151959203 0.996781812944793 0.250463093351880 1 1 1 + 29 0.004219762202563 0.163229478035073 0.256343112140806 1 1 1 + 29 0.995107231714889 0.001502050658382 0.490707275201227 1 1 1 + 29 0.163234582424918 0.163303305422763 0.497022908153559 1 1 1 + 29 0.170853084233689 0.997482385156684 0.742955482498881 1 1 1 + 29 0.002814267805206 0.167788327533492 0.742394968907610 1 1 1 + 29 0.998024423194981 0.329195137519686 0.001807166953242 1 1 1 + 29 0.160736223099167 0.494770374386221 0.007950004489490 1 1 1 + 29 0.171966857543523 0.333772044033692 0.258809408350362 1 1 1 + 29 0.002928727847113 0.504481734885725 0.252816106771865 1 1 1 + 29 0.000941680723807 0.334490140877841 0.507083186417257 1 1 1 + 29 0.164108636750103 0.497559165685774 0.506265256053016 1 1 1 + 29 0.172280596148845 0.334196285284547 0.745455146568212 1 1 1 + 29 0.994995159668292 0.494246806422895 0.750482429085697 1 1 1 + 29 0.998968346528057 0.671890420960065 0.995886997218632 1 1 1 + 29 0.163603550030254 0.829478439989976 0.997075773779282 1 1 1 + 29 0.169160051495145 0.665940997422891 0.257805579053091 1 1 1 + 29 0.996875688222214 0.832143667243109 0.254536326931727 1 1 1 + 29 0.997735654021589 0.664719317803195 0.504676537081535 1 1 1 + 29 0.172489252657897 0.834317431159481 0.497751403040385 1 1 1 + 29 0.160686205558633 0.664234599606543 0.756599612291884 1 1 1 + 29 0.998533872639038 0.836703789921775 0.742821162419700 1 1 1 + 29 0.335793825591416 0.005683089878031 0.003712556817537 1 1 1 + 29 0.504637565583163 0.162488659403934 0.990355277713952 1 1 1 + 29 0.504266050253338 0.994906641094141 0.243678908105925 1 1 1 + 29 0.328420273838627 0.169084843471445 0.255569756084629 1 1 1 + 29 0.335338419307864 0.000142984206326 0.500752503575752 1 1 1 + 29 0.505625698389910 0.169887480650735 0.496370093932204 1 1 1 + 29 0.504677488754889 0.996703708433732 0.742151586058290 1 1 1 + 29 0.335003280920594 0.161653042683323 0.752623717862688 1 1 1 + 29 0.329067263071998 0.326919463948408 0.008040146601576 1 1 1 + 29 0.500927491459150 0.497433267905650 0.005312763866203 1 1 1 + 29 0.502933889348816 0.332540137224266 0.241351336119941 1 1 1 + 29 0.332437980750569 0.501029275807616 0.254991271713515 1 1 1 + 29 0.336263837982098 0.338053758761533 0.495706095469485 1 1 1 + 29 0.496104246324232 0.494048475797582 0.506423181999832 1 1 1 + 29 0.503425888600280 0.337060177331385 0.751717313219166 1 1 1 + 29 0.337249749603452 0.498456820928599 0.756456629830013 1 1 1 + 29 0.338035927459353 0.670703507022063 0.008221265441136 1 1 1 + 29 0.502726971781616 0.833362185766470 0.008542607539852 1 1 1 + 29 0.496432869813863 0.667920108562424 0.253998332190461 1 1 1 + 29 0.335056749570267 0.835865302474732 0.258373219336813 1 1 1 + 29 0.337004255227359 0.662509975236049 0.505364545405006 1 1 1 + 29 0.496928478556659 0.837090558601722 0.495819211010625 1 1 1 + 29 0.495376030453760 0.662516824718054 0.756958544461207 1 1 1 + 29 0.338418445204592 0.834313789060664 0.752187538318997 1 1 1 + 29 0.662473032384456 0.001145994713433 0.992148014179340 1 1 1 + 29 0.833087280067708 0.165124254653492 0.005274081122400 1 1 1 + 29 0.830858343267961 0.002869302731876 0.242223208073076 1 1 1 + 29 0.661079566368447 0.166921501451204 0.247311590024498 1 1 1 + 29 0.669544084007052 0.002920701064755 0.496723999764804 1 1 1 + 29 0.832077493629068 0.166775696705753 0.500657743449416 1 1 1 + 29 0.827365796209135 0.994943959254195 0.746615643203024 1 1 1 + 29 0.667449644324848 0.171653415353098 0.756514790779855 1 1 1 + 29 0.670888155941308 0.329419287868870 0.001725387300104 1 1 1 + 29 0.838860353275380 0.498668276299780 0.004479157793794 1 1 1 + 29 0.827224706769686 0.329415196425537 0.245298801512176 1 1 1 + 29 0.662977078758472 0.502766781913047 0.244259851815057 1 1 1 + 29 0.661851684990135 0.337258286964226 0.508362323295934 1 1 1 + 29 0.835924458777273 0.499333202560326 0.496180789471192 1 1 1 + 29 0.836892461576451 0.337995515805642 0.752246260486439 1 1 1 + 29 0.664786527335564 0.503753802108471 0.742147400340731 1 1 1 + 29 0.671247104344303 0.666053504421302 0.993618779510050 1 1 1 + 29 0.834343884306020 0.834615694415191 0.006575445965513 1 1 1 + 29 0.832027573543864 0.671234845732841 0.248336292264102 1 1 1 + 29 0.662451734049289 0.837536599362630 0.254958283361309 1 1 1 + 29 0.671908172532694 0.662993168871751 0.497648041375098 1 1 1 + 29 0.837743029380684 0.827729449210561 0.499242734401861 1 1 1 + 29 0.831863475493520 0.669653835461831 0.755278860854479 1 1 1 + 29 0.667470215051452 0.837277857394687 0.756533465417527 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001921444957744 -0.001039440473623 0.005115713153413 1 1 1 + 29 0.164594301155967 0.171939244563159 -0.005352240391387 1 1 1 + 29 0.161495151959203 -0.003218187055207 0.250463093351880 1 1 1 + 29 0.004219762202563 0.163229478035073 0.256343112140806 1 1 1 + 29 -0.004892768285112 0.001502050658382 0.490707275201226 1 1 1 + 29 0.163234582424917 0.163303305422763 0.497022908153559 1 1 1 + 29 0.170853084233689 -0.002517614843315 0.742955482498881 1 1 1 + 29 0.002814267805206 0.167788327533491 0.742394968907610 1 1 1 + 29 -0.001975576805019 0.329195137519686 0.001807166953242 1 1 1 + 29 0.160736223099168 0.494770374386221 0.007950004489490 1 1 1 + 29 0.171966857543523 0.333772044033692 0.258809408350363 1 1 1 + 29 0.002928727847113 0.504481734885725 0.252816106771865 1 1 1 + 29 0.000941680723807 0.334490140877841 0.507083186417257 1 1 1 + 29 0.164108636750103 0.497559165685774 0.506265256053016 1 1 1 + 29 0.172280596148846 0.334196285284547 0.745455146568212 1 1 1 + 29 -0.005004840331708 0.494246806422895 0.750482429085697 1 1 1 + 29 -0.001031653471942 0.671890420960065 -0.004113002781367 1 1 1 + 29 0.163603550030255 0.829478439989977 -0.002924226220718 1 1 1 + 29 0.169160051495145 0.665940997422891 0.257805579053092 1 1 1 + 29 -0.003124311777786 0.832143667243109 0.254536326931727 1 1 1 + 29 -0.002264345978410 0.664719317803196 0.504676537081534 1 1 1 + 29 0.172489252657897 0.834317431159481 0.497751403040385 1 1 1 + 29 0.160686205558633 0.664234599606543 0.756599612291884 1 1 1 + 29 -0.001466127360961 0.836703789921775 0.742821162419700 1 1 1 + 29 0.335793825591416 0.005683089878031 0.003712556817537 1 1 1 + 29 0.504637565583163 0.162488659403934 -0.009644722286047 1 1 1 + 29 0.504266050253338 -0.005093358905859 0.243678908105925 1 1 1 + 29 0.328420273838628 0.169084843471445 0.255569756084629 1 1 1 + 29 0.335338419307864 0.000142984206326 0.500752503575752 1 1 1 + 29 0.505625698389909 0.169887480650734 0.496370093932204 1 1 1 + 29 0.504677488754889 -0.003296291566268 0.742151586058290 1 1 1 + 29 0.335003280920594 0.161653042683324 0.752623717862689 1 1 1 + 29 0.329067263071998 0.326919463948408 0.008040146601577 1 1 1 + 29 0.500927491459150 0.497433267905650 0.005312763866203 1 1 1 + 29 0.502933889348816 0.332540137224266 0.241351336119942 1 1 1 + 29 0.332437980750568 0.501029275807616 0.254991271713515 1 1 1 + 29 0.336263837982098 0.338053758761532 0.495706095469485 1 1 1 + 29 0.496104246324233 0.494048475797581 0.506423181999832 1 1 1 + 29 0.503425888600280 0.337060177331385 0.751717313219166 1 1 1 + 29 0.337249749603452 0.498456820928598 0.756456629830012 1 1 1 + 29 0.338035927459352 0.670703507022063 0.008221265441136 1 1 1 + 29 0.502726971781615 0.833362185766470 0.008542607539852 1 1 1 + 29 0.496432869813864 0.667920108562425 0.253998332190461 1 1 1 + 29 0.335056749570267 0.835865302474732 0.258373219336813 1 1 1 + 29 0.337004255227359 0.662509975236049 0.505364545405007 1 1 1 + 29 0.496928478556660 0.837090558601722 0.495819211010625 1 1 1 + 29 0.495376030453761 0.662516824718054 0.756958544461207 1 1 1 + 29 0.338418445204591 0.834313789060664 0.752187538318997 1 1 1 + 29 0.662473032384455 0.001145994713433 -0.007851985820659 1 1 1 + 29 0.833087280067708 0.165124254653492 0.005274081122400 1 1 1 + 29 0.830858343267962 0.002869302731876 0.242223208073076 1 1 1 + 29 0.661079566368446 0.166921501451204 0.247311590024498 1 1 1 + 29 0.669544084007053 0.002920701064755 0.496723999764804 1 1 1 + 29 0.832077493629068 0.166775696705753 0.500657743449416 1 1 1 + 29 0.827365796209135 -0.005056040745805 0.746615643203024 1 1 1 + 29 0.667449644324848 0.171653415353098 0.756514790779854 1 1 1 + 29 0.670888155941308 0.329419287868870 0.001725387300104 1 1 1 + 29 0.838860353275379 0.498668276299780 0.004479157793794 1 1 1 + 29 0.827224706769686 0.329415196425537 0.245298801512176 1 1 1 + 29 0.662977078758472 0.502766781913047 0.244259851815057 1 1 1 + 29 0.661851684990135 0.337258286964226 0.508362323295934 1 1 1 + 29 0.835924458777273 0.499333202560326 0.496180789471192 1 1 1 + 29 0.836892461576450 0.337995515805642 0.752246260486439 1 1 1 + 29 0.664786527335565 0.503753802108471 0.742147400340731 1 1 1 + 29 0.671247104344303 0.666053504421302 -0.006381220489951 1 1 1 + 29 0.834343884306020 0.834615694415190 0.006575445965513 1 1 1 + 29 0.832027573543864 0.671234845732841 0.248336292264102 1 1 1 + 29 0.662451734049289 0.837536599362630 0.254958283361309 1 1 1 + 29 0.671908172532694 0.662993168871751 0.497648041375098 1 1 1 + 29 0.837743029380683 0.827729449210561 0.499242734401861 1 1 1 + 29 0.831863475493520 0.669653835461831 0.755278860854479 1 1 1 + 29 0.667470215051452 0.837277857394687 0.756533465417527 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.247294321402062 -0.126202826600532 0.575559834999024 + 29 0.063104301078367 0.620271568014320 -0.252028486618566 + 29 -0.573230720634656 -0.069978937585731 0.231526743578889 + 29 0.401048022079101 -0.603966447961938 0.423264607194981 + 29 -0.099629470319455 0.306844122363787 -0.594687945372949 + 29 -0.470979756634640 -0.176365515566561 -0.344828214033519 + 29 0.416944436644131 -0.119046546962744 -0.461504048750363 + 29 0.331869168475559 0.359707757641205 -0.432370356535754 + 29 -0.203657971939152 -0.075830000918766 -0.187843791790405 + 29 -0.412395143566507 -0.330405815919446 0.373996230290156 + 29 0.773386514869226 0.002500843862954 0.178739459581273 + 29 0.279910082008688 0.362378021171640 0.011630142626302 + 29 0.131142460545009 0.187063784733080 0.680909905145589 + 29 -0.253610516800216 -0.388636640894801 0.017907309353858 + 29 0.190270360854721 0.141805172698877 -0.221804244271073 + 29 -0.483610279131024 -0.569184024947361 -0.228096790711017 + 29 0.027846423001827 0.422151713349631 -0.322609947349170 + 29 -0.351658567468544 -0.433041956604903 -0.220513818825957 + 29 0.126848591016083 -0.162454230738135 0.255394251674956 + 29 -0.402801628747882 0.090002141554048 0.132374002521060 + 29 -0.303366679361505 -0.064093579472029 0.043891960413081 + 29 0.450525451405547 0.277345123341949 -0.322740533848794 + 29 -0.558122527708343 0.055573636802880 0.283991831334188 + 29 -0.202439785782737 -0.040533676799277 -0.240600434900664 + 29 0.296344656741399 0.500750334719221 0.017467836548367 + 29 0.526313382073391 -0.418204141706862 -0.394562010374210 + 29 0.463638972396653 -0.824363842856358 -0.420369069592851 + 29 -0.514244998402744 0.482091575326248 0.085564314854324 + 29 -0.054373382284447 -0.327618314515982 0.211578603416592 + 29 0.526545225858768 0.223488881553613 -0.232679187483370 + 29 0.281424493616524 -0.329179701040382 -0.190963645459227 + 29 -0.076487210266837 -0.478665803064641 0.408001696849392 + 29 -0.508346726864579 -0.470602346976087 0.444117975205575 + 29 0.097346054051947 -0.167505450989760 0.193934219460984 + 29 0.279217481971020 0.025385301103182 -0.324118420172977 + 29 -0.093768725873770 0.050139470233180 0.344022982957944 + 29 0.026050687626556 0.613898338076877 -0.428990203108841 + 29 -0.398894826463377 -0.647726223938665 0.553152675440438 + 29 0.455060618733908 0.464308265469413 -0.381659451268813 + 29 0.588194235356273 -0.047658951901907 -0.258079780438184 + 29 0.567511176279396 0.310069311294786 0.232372415582884 + 29 0.207182950577121 0.127121538772891 0.546999377135772 + 29 -0.487242840803965 0.193682435978452 -0.076510179648684 + 29 0.292279776600701 0.083159439613463 0.575449397855145 + 29 0.391267941199738 -0.240552610633141 -0.105538949161878 + 29 -0.504596835863921 0.491122357731441 -0.462949365183598 + 29 -0.569576547774748 -0.460713035541338 0.232450416257688 + 29 0.288727571023792 0.147116840915936 -0.144375072683905 + 29 -0.498416921190965 0.093819649161452 -0.400667255292548 + 29 -0.193842322708930 0.090684436240094 0.505065047486227 + 29 0.110398437424100 0.184660533322815 -0.439107099045972 + 29 -0.398369060923042 0.123600574544933 -0.094445597701957 + 29 0.097370179330420 0.188262503590961 -0.103953710513965 + 29 0.111306776941258 -0.283178413081916 0.001119201636590 + 29 -0.588148452389654 -0.541567837719778 -0.158096609710860 + 29 -0.265034769586282 0.300175684437372 0.573671115696294 + 29 0.237649123359732 -0.596779931251942 0.297787397370932 + 29 0.395043671379332 -0.212218249974268 0.016315981435490 + 29 -0.483809185048985 -0.284742003108447 -0.614307986791817 + 29 -0.338247833618005 0.176532719354854 -0.327031428949944 + 29 -0.647536750160581 0.182857778318011 0.580892399093762 + 29 0.289319646038988 0.054984463550630 0.107391213861643 + 29 0.542736879886267 0.504739613947678 0.074683788681315 + 29 -0.360262449313998 0.189504635482819 -0.611915531276007 + 29 0.439329918134165 -0.038964945168394 -0.418128245675163 + 29 0.236125841763118 -0.116032810144531 0.303124933187522 + 29 -0.031637901036746 0.474880477050001 0.052408857248667 + 29 -0.618013233264126 0.490273026172773 0.142984161394179 + 29 0.617179094270457 -0.382082668328220 -0.114807826641889 + 29 0.641628870904671 -0.511379943058079 -0.001839680711590 + 29 -0.208761180349322 0.260226083200012 0.217625756742515 + 29 0.210917734436954 0.670642136850386 0.566769210287598 + Velocity (bohr/fs) + 29 -0.000669282782327 -0.000361182942113 0.000741809109749 + 29 -0.001755635452783 0.002064379262890 -0.001884651286066 + 29 -0.002113009840767 -0.002158149139757 -0.000503063947325 + 29 0.001953600675673 -0.000709829147821 0.001901980431373 + 29 -0.003285246233195 0.000175796653467 -0.002786728885820 + 29 -0.001102836974070 -0.001910461513335 -0.000458301773216 + 29 0.001808628378205 -0.001505069720141 -0.002106705346849 + 29 0.001068752870494 -0.000286459931249 -0.002452223003084 + 29 -0.000794354727455 -0.002858626913788 0.001474067242251 + 29 -0.003128946214569 -0.002825023047775 0.002781971539478 + 29 0.001597797105892 0.000307592066379 0.003814932389070 + 29 0.001293351005569 0.002170962947949 0.001333032424742 + 29 0.000274925083993 0.000307370916461 0.001401588782442 + 29 -0.001159459337959 -0.000654313194177 0.003040232337623 + 29 0.003615876865510 0.000255204463384 -0.001600704129632 + 29 -0.002297202366768 -0.002568223122656 0.000913303638195 + 29 -0.000817460335629 0.002602863214580 -0.001075787010456 + 29 -0.001180273961102 -0.001552946519958 -0.000765577677210 + 29 0.001460025536628 -0.000040990325564 0.003081570395814 + 29 -0.001124773477691 -0.001163889325223 0.001867127611885 + 29 -0.000752572195166 -0.001232966800438 0.002156816379320 + 29 0.002941788895388 -0.000114866004125 -0.000179369514701 + 29 -0.002731889122559 -0.001944381389151 0.002401784677860 + 29 -0.000497435021512 0.002645945360091 -0.002869530413111 + 29 0.000925286890886 0.002683288553206 0.001792420316456 + 29 0.001832037841672 -0.001861779521492 -0.003535018192940 + 29 0.001744484779756 -0.001291093293971 -0.001888285128684 + 29 -0.002034543377744 0.000324875425055 0.002473525974240 + 29 0.001653108746208 0.001121374694970 -0.000285712533723 + 29 0.002564864613941 0.001700957437403 -0.001138431195531 + 29 0.002609669840012 -0.001504609342093 -0.003323886181183 + 29 0.001490542605337 -0.002250050043679 0.000028277600761 + 29 -0.001610124923430 -0.003342065162939 0.002606041518479 + 29 0.000409377577115 -0.001459345226681 0.002054490438544 + 29 0.001339670843125 -0.000658474212839 -0.003354940088134 + 29 -0.000368738101484 0.000622136228449 0.001445969723413 + 29 0.002066960959225 0.001630956398384 -0.000834326334257 + 29 -0.001687931435183 -0.002481250743647 0.001476231351542 + 29 0.001131312603532 0.001368361704364 0.001993443985788 + 29 0.001126123342339 -0.000994124401913 0.003972385876528 + 29 0.001754809014457 0.002037221980446 0.003331986073220 + 29 0.001393432507608 -0.000344801600158 0.002580243629792 + 29 -0.001154760741048 0.000336386234694 0.002174443986083 + 29 0.000353204799748 0.001649184696521 0.002422657370838 + 29 0.001543474413026 -0.002388959953294 0.002956077707232 + 29 -0.000723077733088 0.001278503917519 -0.000637358473408 + 29 -0.001679279358817 -0.001630304051250 0.002669009661100 + 29 0.002893851743787 0.000246088243135 0.001514809704235 + 29 -0.001630414112405 0.000575160514519 -0.002677170093936 + 29 0.000416410709143 -0.001428326879835 0.001083921038734 + 29 -0.002208952032402 0.001547655035519 -0.002556706743748 + 29 -0.002988122131452 -0.000174856362929 -0.000988286886093 + 29 0.001881534049776 0.001591798184948 -0.001296656697677 + 29 -0.001293268596956 0.000925316845883 0.000327127147073 + 29 -0.002653511351024 -0.002104457927437 -0.001180140700339 + 29 0.001369812929870 0.002819769947171 0.001561536326362 + 29 0.002432006960651 -0.001126249316126 -0.000067973649200 + 29 0.002896652455775 -0.000339337518711 0.002097320331187 + 29 -0.003032009411516 -0.002048212820545 -0.000470760700768 + 29 -0.001758456595083 0.001532682075007 -0.001867247196498 + 29 -0.001628946946943 0.002350623652790 0.002394127679934 + 29 0.001061018002008 -0.000651004242795 -0.002222646216261 + 29 0.001030654046313 0.001969019650656 0.000890844533361 + 29 -0.000295806496024 0.002182489272191 -0.002028099094514 + 29 0.002088030276335 -0.000317790944513 -0.001882125255588 + 29 0.000056254259646 0.001285208045509 0.002381133819236 + 29 -0.000878699728130 0.001999262151045 -0.000989293165167 + 29 -0.001307087905641 0.001669234724658 0.002015198656512 + 29 0.001963729729843 -0.001545968040451 -0.000770222194438 + 29 0.001378465033384 -0.002603221114447 -0.000404176927508 + 29 -0.000497027441826 0.001424916836154 0.001988070821621 + 29 -0.000066470246585 0.000936658580370 0.001511858604672 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 + 29 0.1661384412E+03 -0.1678642203E+04 0.1899944329E+02 + 29 0.1661745236E+03 -0.1678480182E+04 0.1900007300E+02 + 29 0.1661738044E+03 -0.1678442066E+04 0.1900023788E+02 + 29 0.1661893396E+03 -0.1678341053E+04 0.1900080341E+02 + 29 0.1662056640E+03 -0.1678322533E+04 0.1900033396E+02 + 29 0.1662008485E+03 -0.1678309033E+04 0.1900129354E+02 + 29 0.1661473853E+03 -0.1678577445E+04 0.1900036037E+02 + 29 0.1661487046E+03 -0.1678668624E+04 0.1899799669E+02 + 29 0.1661706729E+03 -0.1678529404E+04 0.1899971146E+02 + 29 0.1661401865E+03 -0.1678723342E+04 0.1899647298E+02 + 29 0.1662100691E+03 -0.1678224185E+04 0.1900137722E+02 + 29 0.1661604175E+03 -0.1678555584E+04 0.1899997047E+02 + 29 0.1661822603E+03 -0.1678362442E+04 0.1900089418E+02 + 29 0.1661765818E+03 -0.1678337662E+04 0.1900111142E+02 + 29 0.1661706002E+03 -0.1678469056E+04 0.1899950833E+02 + 29 0.1662213982E+03 -0.1678261289E+04 0.1900145680E+02 + 29 0.1661903852E+03 -0.1678404743E+04 0.1900055490E+02 + 29 0.1661276342E+03 -0.1678618491E+04 0.1900070651E+02 + 29 0.1661459729E+03 -0.1678637147E+04 0.1899862958E+02 + 29 0.1661977832E+03 -0.1678368923E+04 0.1900014939E+02 + 29 0.1661780895E+03 -0.1678410251E+04 0.1900032586E+02 + 29 0.1661731525E+03 -0.1678584830E+04 0.1899826742E+02 + 29 0.1661287745E+03 -0.1678729883E+04 0.1899803061E+02 + 29 0.1661545676E+03 -0.1678433148E+04 0.1900103370E+02 + 29 0.1661371775E+03 -0.1678774900E+04 0.1899671760E+02 + 29 0.1661951530E+03 -0.1678273445E+04 0.1900049752E+02 + 29 0.1662217479E+03 -0.1678182426E+04 0.1900117931E+02 + 29 0.1661602283E+03 -0.1678607886E+04 0.1899822210E+02 + 29 0.1661784023E+03 -0.1678316686E+04 0.1900264569E+02 + 29 0.1661296122E+03 -0.1678639372E+04 0.1899803396E+02 + 29 0.1661940252E+03 -0.1678309742E+04 0.1900025473E+02 + 29 0.1661379764E+03 -0.1678644017E+04 0.1899920492E+02 + 29 0.1661653310E+03 -0.1678422076E+04 0.1899998892E+02 + 29 0.1661611765E+03 -0.1678420999E+04 0.1900200206E+02 + 29 0.1661671841E+03 -0.1678423988E+04 0.1899962957E+02 + 29 0.1661844886E+03 -0.1678436891E+04 0.1899976851E+02 + 29 0.1662045437E+03 -0.1678432475E+04 0.1899902421E+02 + 29 0.1662501920E+03 -0.1678182332E+04 0.1900118067E+02 + 29 0.1661899652E+03 -0.1678366040E+04 0.1900027205E+02 + 29 0.1661589367E+03 -0.1678434493E+04 0.1900072205E+02 + 29 0.1661571388E+03 -0.1678486302E+04 0.1900065734E+02 + 29 0.1661995748E+03 -0.1678338043E+04 0.1900040366E+02 + 29 0.1661714609E+03 -0.1678488318E+04 0.1899928071E+02 + 29 0.1662010480E+03 -0.1678294458E+04 0.1900135843E+02 + 29 0.1661699629E+03 -0.1678495692E+04 0.1899946659E+02 + 29 0.1661924252E+03 -0.1678373316E+04 0.1900082171E+02 + 29 0.1661592451E+03 -0.1678449444E+04 0.1899981633E+02 + 29 0.1661486359E+03 -0.1678615171E+04 0.1899906981E+02 + 29 0.1662290083E+03 -0.1678131418E+04 0.1900114518E+02 + 29 0.1661743061E+03 -0.1678492651E+04 0.1899980876E+02 + 29 0.1661866020E+03 -0.1678440669E+04 0.1899860686E+02 + 29 0.1662006298E+03 -0.1678264818E+04 0.1900151233E+02 + 29 0.1661615428E+03 -0.1678413455E+04 0.1900037435E+02 + 29 0.1661213844E+03 -0.1678689059E+04 0.1899939757E+02 + 29 0.1661478151E+03 -0.1678453376E+04 0.1899971323E+02 + 29 0.1661846981E+03 -0.1678320903E+04 0.1900104794E+02 + 29 0.1662065045E+03 -0.1678228872E+04 0.1900115520E+02 + 29 0.1661460252E+03 -0.1678490023E+04 0.1899958082E+02 + 29 0.1661504551E+03 -0.1678626114E+04 0.1899864778E+02 + 29 0.1661333771E+03 -0.1678536054E+04 0.1900058510E+02 + 29 0.1661837568E+03 -0.1678385393E+04 0.1899928157E+02 + 29 0.1661560746E+03 -0.1678529318E+04 0.1899955432E+02 + 29 0.1661819451E+03 -0.1678360314E+04 0.1900144635E+02 + 29 0.1661890355E+03 -0.1678469756E+04 0.1899905217E+02 + 29 0.1661546690E+03 -0.1678517744E+04 0.1899957404E+02 + 29 0.1661934569E+03 -0.1678364516E+04 0.1900022826E+02 + 29 0.1661752978E+03 -0.1678286054E+04 0.1900237112E+02 + 29 0.1661759642E+03 -0.1678432461E+04 0.1899930145E+02 + 29 0.1661343920E+03 -0.1678712233E+04 0.1899800363E+02 + 29 0.1661952177E+03 -0.1678268522E+04 0.1900161309E+02 + 29 0.1661907936E+03 -0.1678461815E+04 0.1899932059E+02 + 29 0.1661723273E+03 -0.1678484453E+04 0.1899967504E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2400000000E+02, Etot,Ep,Ek (eV) = -0.3576806906E+06 -0.3576813647E+06 0.6741284952E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2400000000E+02 0.72435E+02 0.30000E+03 0.24326E+03 0.10000E+03 0.58383E+04 + TOTAL MOMENTUM + 0.46241E+00 -0.43254E+00 0.19587E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.5599861798E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732446E+03 -0.594174E+00 -0.177779E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.594169E+00 0.732430E+03 -0.276618E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.177789E+00 -0.276624E+00 0.732750E+03 + Pressure Internal(Hartree/bohr^3) + -0.4666332986E-02 0.3785403876E-05 0.1132641373E-05 + 0.3785403876E-05 -0.4666233351E-02 0.1762321752E-05 + 0.1132641373E-05 0.1762321752E-05 -0.4668272185E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998046922012204 0.998943437877038 0.005165144483679 1 1 1 + 29 0.164506348535953 0.172037811338865 0.994509487558204 1 1 1 + 29 0.161393832409015 0.996674726578955 0.250423052749850 1 1 1 + 29 0.004314339059898 0.163198316401842 0.256480884943415 1 1 1 + 29 0.994944171119785 0.001508669170676 0.490505147361673 1 1 1 + 29 0.163182901541153 0.163209308772035 0.496992255860995 1 1 1 + 29 0.170940323696181 0.997408195165909 0.742802803412378 1 1 1 + 29 0.002865221853100 0.167771534923927 0.742216150356933 1 1 1 + 29 0.997986250875021 0.329053175933730 0.001919350799983 1 1 1 + 29 0.160583139107263 0.494631866835604 0.008154089964443 1 1 1 + 29 0.172041097013672 0.333787358832443 0.259092774204723 1 1 1 + 29 0.002991240341091 0.504587416643315 0.252915654629226 1 1 1 + 29 0.000954468233613 0.334504154900632 0.507180844643101 1 1 1 + 29 0.164052614452817 0.497529266552347 0.506492384082281 1 1 1 + 29 0.172459503990741 0.334208015285106 0.745337788202275 1 1 1 + 29 0.994884032552389 0.494122767972082 0.750553107027424 1 1 1 + 29 0.998927404696730 0.672017213568535 0.995809943152616 1 1 1 + 29 0.163547175378439 0.829404057771157 0.997020843622986 1 1 1 + 29 0.169231941685753 0.665940089467308 0.258033308506281 1 1 1 + 29 0.996822437449969 0.832085022913197 0.254674542995277 1 1 1 + 29 0.997700261178136 0.664658307071434 0.504837340430209 1 1 1 + 29 0.172632741121104 0.834309767405593 0.497741374761599 1 1 1 + 29 0.160553931691303 0.664137291356877 0.756776214945222 1 1 1 + 29 0.998510492105330 0.836835963320937 0.742609131954243 1 1 1 + 29 0.335837876665449 0.005813342120096 0.003846391547756 1 1 1 + 29 0.504725207630892 0.162398779365493 0.990095103118649 1 1 1 + 29 0.504349766097338 0.994848045859883 0.243542128938480 1 1 1 + 29 0.328322453337433 0.169097668329480 0.255753802737477 1 1 1 + 29 0.335421200355118 0.000201169842470 0.500728923265611 1 1 1 + 29 0.505749867398138 0.169970705028570 0.496287413336918 1 1 1 + 29 0.504805604069454 0.996631009831857 0.741905063472276 1 1 1 + 29 0.335078113209014 0.161544231375669 0.752621555394064 1 1 1 + 29 0.328990556971494 0.326756163561432 0.008230342898403 1 1 1 + 29 0.500947217079963 0.497361695741873 0.005464343610748 1 1 1 + 29 0.502998715547561 0.332507137435013 0.241103887415369 1 1 1 + 29 0.332420255851571 0.501059936510859 0.255095779588494 1 1 1 + 29 0.336366685946730 0.338130765620599 0.495648210325781 1 1 1 + 29 0.496022897004315 0.493929321447760 0.506527760369765 1 1 1 + 29 0.503479100129290 0.337125140217480 0.751870362066893 1 1 1 + 29 0.337301772110915 0.498407600719217 0.756756347189480 1 1 1 + 29 0.338119432052562 0.670802887850439 0.008467959593891 1 1 1 + 29 0.502794981179142 0.833344110396421 0.008729796524050 1 1 1 + 29 0.496378714379892 0.667935522634533 0.254161715622499 1 1 1 + 29 0.335072312970345 0.835946926824057 0.258548327503328 1 1 1 + 29 0.337078457221132 0.662392575837200 0.505586675250370 1 1 1 + 29 0.496895962123483 0.837150855043884 0.495776408963459 1 1 1 + 29 0.495296305154915 0.662438779894948 0.757155667580856 1 1 1 + 29 0.338560674853131 0.834325027534192 0.752302312798466 1 1 1 + 29 0.662395245555426 0.001174008615598 0.991952044196019 1 1 1 + 29 0.833109391129394 0.165052424366126 0.005349830829304 1 1 1 + 29 0.830747464071234 0.002945156915924 0.242036647972764 1 1 1 + 29 0.660933403896208 0.166911921799036 0.247238686604568 1 1 1 + 29 0.669637190766409 0.002998730443006 0.496628139447073 1 1 1 + 29 0.832012251362918 0.166823799063851 0.500682190752557 1 1 1 + 29 0.827237638996118 0.994842844719015 0.746529062230721 1 1 1 + 29 0.667519776303405 0.171791872309490 0.756625532255715 1 1 1 + 29 0.671007721356995 0.329367319080184 0.001717183492757 1 1 1 + 29 0.839001979576314 0.498652844648522 0.004635801727975 1 1 1 + 29 0.827076953754184 0.329315090755397 0.245270042420943 1 1 1 + 29 0.662891790222118 0.502841946551254 0.244123667251583 1 1 1 + 29 0.661775013364536 0.337374178626569 0.508535241265585 1 1 1 + 29 0.835975324614094 0.499300368276970 0.496013478295307 1 1 1 + 29 0.836940042971265 0.338090136627430 0.752312085367242 1 1 1 + 29 0.664774300091697 0.503861266472942 0.742002175226525 1 1 1 + 29 0.671348114477954 0.666037936064324 0.993482437422581 1 1 1 + 29 0.834345038281830 0.834680567920225 0.006750304013368 1 1 1 + 29 0.831983994850690 0.671331182686283 0.248261774245275 1 1 1 + 29 0.662390899537625 0.837616378159771 0.255107459360321 1 1 1 + 29 0.672001743929056 0.662918778392280 0.497591655918854 1 1 1 + 29 0.837807256736653 0.827603262301925 0.499212533700548 1 1 1 + 29 0.831840159450901 0.669723043558308 0.755425226117621 1 1 1 + 29 0.667465427843114 0.837319859658606 0.756640564877181 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001953077987796 -0.001056562122962 0.005165144483679 1 1 1 + 29 0.164506348535953 0.172037811338864 -0.005490512441796 1 1 1 + 29 0.161393832409015 -0.003325273421046 0.250423052749850 1 1 1 + 29 0.004314339059898 0.163198316401841 0.256480884943415 1 1 1 + 29 -0.005055828880216 0.001508669170677 0.490505147361673 1 1 1 + 29 0.163182901541152 0.163209308772035 0.496992255860995 1 1 1 + 29 0.170940323696181 -0.002591804834090 0.742802803412378 1 1 1 + 29 0.002865221853100 0.167771534923927 0.742216150356932 1 1 1 + 29 -0.002013749124979 0.329053175933730 0.001919350799983 1 1 1 + 29 0.160583139107263 0.494631866835604 0.008154089964443 1 1 1 + 29 0.172041097013672 0.333787358832443 0.259092774204724 1 1 1 + 29 0.002991240341091 0.504587416643316 0.252915654629225 1 1 1 + 29 0.000954468233614 0.334504154900633 0.507180844643101 1 1 1 + 29 0.164052614452817 0.497529266552348 0.506492384082281 1 1 1 + 29 0.172459503990741 0.334208015285106 0.745337788202275 1 1 1 + 29 -0.005115967447611 0.494122767972082 0.750553107027424 1 1 1 + 29 -0.001072595303270 0.672017213568535 -0.004190056847384 1 1 1 + 29 0.163547175378439 0.829404057771157 -0.002979156377014 1 1 1 + 29 0.169231941685752 0.665940089467308 0.258033308506281 1 1 1 + 29 -0.003177562550031 0.832085022913197 0.254674542995277 1 1 1 + 29 -0.002299738821864 0.664658307071435 0.504837340430209 1 1 1 + 29 0.172632741121104 0.834309767405593 0.497741374761599 1 1 1 + 29 0.160553931691302 0.664137291356877 0.756776214945222 1 1 1 + 29 -0.001489507894669 0.836835963320937 0.742609131954243 1 1 1 + 29 0.335837876665448 0.005813342120096 0.003846391547755 1 1 1 + 29 0.504725207630892 0.162398779365492 -0.009904896881350 1 1 1 + 29 0.504349766097339 -0.005151954140117 0.243542128938480 1 1 1 + 29 0.328322453337433 0.169097668329480 0.255753802737477 1 1 1 + 29 0.335421200355118 0.000201169842470 0.500728923265611 1 1 1 + 29 0.505749867398138 0.169970705028569 0.496287413336919 1 1 1 + 29 0.504805604069455 -0.003368990168143 0.741905063472276 1 1 1 + 29 0.335078113209014 0.161544231375669 0.752621555394065 1 1 1 + 29 0.328990556971494 0.326756163561432 0.008230342898403 1 1 1 + 29 0.500947217079964 0.497361695741873 0.005464343610748 1 1 1 + 29 0.502998715547561 0.332507137435013 0.241103887415370 1 1 1 + 29 0.332420255851571 0.501059936510859 0.255095779588493 1 1 1 + 29 0.336366685946730 0.338130765620598 0.495648210325781 1 1 1 + 29 0.496022897004316 0.493929321447760 0.506527760369765 1 1 1 + 29 0.503479100129290 0.337125140217479 0.751870362066893 1 1 1 + 29 0.337301772110915 0.498407600719217 0.756756347189479 1 1 1 + 29 0.338119432052562 0.670802887850439 0.008467959593891 1 1 1 + 29 0.502794981179141 0.833344110396420 0.008729796524050 1 1 1 + 29 0.496378714379893 0.667935522634533 0.254161715622499 1 1 1 + 29 0.335072312970345 0.835946926824057 0.258548327503328 1 1 1 + 29 0.337078457221132 0.662392575837199 0.505586675250371 1 1 1 + 29 0.496895962123483 0.837150855043884 0.495776408963459 1 1 1 + 29 0.495296305154916 0.662438779894948 0.757155667580855 1 1 1 + 29 0.338560674853131 0.834325027534192 0.752302312798466 1 1 1 + 29 0.662395245555426 0.001174008615598 -0.008047955803981 1 1 1 + 29 0.833109391129394 0.165052424366125 0.005349830829304 1 1 1 + 29 0.830747464071234 0.002945156915925 0.242036647972764 1 1 1 + 29 0.660933403896208 0.166911921799036 0.247238686604568 1 1 1 + 29 0.669637190766409 0.002998730443006 0.496628139447073 1 1 1 + 29 0.832012251362918 0.166823799063851 0.500682190752557 1 1 1 + 29 0.827237638996118 -0.005157155280985 0.746529062230721 1 1 1 + 29 0.667519776303405 0.171791872309490 0.756625532255714 1 1 1 + 29 0.671007721356995 0.329367319080185 0.001717183492757 1 1 1 + 29 0.839001979576314 0.498652844648522 0.004635801727974 1 1 1 + 29 0.827076953754183 0.329315090755397 0.245270042420943 1 1 1 + 29 0.662891790222118 0.502841946551254 0.244123667251583 1 1 1 + 29 0.661775013364536 0.337374178626569 0.508535241265586 1 1 1 + 29 0.835975324614094 0.499300368276970 0.496013478295308 1 1 1 + 29 0.836940042971265 0.338090136627430 0.752312085367242 1 1 1 + 29 0.664774300091698 0.503861266472942 0.742002175226525 1 1 1 + 29 0.671348114477953 0.666037936064323 -0.006517562577419 1 1 1 + 29 0.834345038281830 0.834680567920224 0.006750304013368 1 1 1 + 29 0.831983994850690 0.671331182686283 0.248261774245275 1 1 1 + 29 0.662390899537625 0.837616378159771 0.255107459360321 1 1 1 + 29 0.672001743929055 0.662918778392280 0.497591655918853 1 1 1 + 29 0.837807256736653 0.827603262301925 0.499212533700548 1 1 1 + 29 0.831840159450901 0.669723043558308 0.755425226117621 1 1 1 + 29 0.667465427843114 0.837319859658606 0.756640564877182 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.251386512993840 -0.126619587401745 0.580807259830591 + 29 0.058151821858628 0.632039545335159 -0.257480937168628 + 29 -0.582293183083470 -0.074004354664533 0.231537562211568 + 29 0.409975200383489 -0.609442538051730 0.430561102261049 + 29 -0.103694879488997 0.308102015685169 -0.601980784460946 + 29 -0.477784113028894 -0.178430086217100 -0.350759301293454 + 29 0.422403398142546 -0.122824337116852 -0.470812926248138 + 29 0.337634407261584 0.362025698989368 -0.440963903369164 + 29 -0.204370841511038 -0.082798011773956 -0.186783203467561 + 29 -0.419707559854846 -0.333059364062274 0.379061739797151 + 29 0.782457432952186 0.002530617381848 0.185269692759679 + 29 0.283039084751256 0.366704332459455 0.011866512884568 + 29 0.132715748171085 0.190215022943374 0.687722042356465 + 29 -0.260231264373101 -0.394285985447259 0.023518880158936 + 29 0.199517014638550 0.147611707091657 -0.227886262399716 + 29 -0.492132245995130 -0.578075198533512 -0.229596708756898 + 29 0.027642756414465 0.430483488250831 -0.328841734780147 + 29 -0.356407403653841 -0.440390315963557 -0.223193358629156 + 29 0.130299227750508 -0.164282067790742 0.262175464430634 + 29 -0.410356479399826 0.089191977521840 0.139853225046164 + 29 -0.306686221568876 -0.066544688048089 0.047390918601733 + 29 0.458821522553613 0.279772391410970 -0.330125964296141 + 29 -0.567555339060209 0.053537852200747 0.289947062384980 + 29 -0.207499287146162 -0.032918342225407 -0.252045706977732 + 29 0.301443920533403 0.509005961377706 0.021251294494695 + 29 0.532680906026088 -0.426202976978537 -0.400560816056473 + 29 0.469623987988140 -0.835043542472885 -0.428839119476730 + 29 -0.521820526984667 0.486364592548366 0.090721674615168 + 29 -0.052136567301629 -0.326695169469483 0.211722281153198 + 29 0.533926497690446 0.226613995215358 -0.240456767223561 + 29 0.287892548545437 -0.338685910188842 -0.199812691128552 + 29 -0.074240830523312 -0.487545734037824 0.410348832684927 + 29 -0.513554444389469 -0.477219097735977 0.450578525274857 + 29 0.099503367258254 -0.176239467639575 0.199497072794266 + 29 0.283612154570778 0.026379751963169 -0.335742250776512 + 29 -0.094254805691283 0.052614944732616 0.351477986779755 + 29 0.028258602705888 0.622075176699649 -0.435780034057430 + 29 -0.405574463709643 -0.658930398672001 0.557880808439790 + 29 0.460413192270460 0.470964514965738 -0.382309893040893 + 29 0.595295670038138 -0.049877933936863 -0.255377344165354 + 29 0.575414588217954 0.314266031493877 0.237435724446813 + 29 0.211598166451761 0.128118509538914 0.556453744856776 + 29 -0.494407893468395 0.195423728543249 -0.074877712817049 + 29 0.292250352456683 0.088139689044368 0.584965759921230 + 29 0.398678993474417 -0.249423450970841 -0.103881003857027 + 29 -0.509410829219274 0.499159479321868 -0.467426409359546 + 29 -0.576033306786058 -0.465053641249665 0.234770821542615 + 29 0.297223787557394 0.146556320445412 -0.144251494236955 + 29 -0.507001554780467 0.097182144782486 -0.409001409281320 + 29 -0.193970422961853 0.088820863094379 0.512479611054307 + 29 0.104796727784357 0.188551914697599 -0.449945543371559 + 29 -0.410833799396819 0.124249930783304 -0.094218656818064 + 29 0.104095392738373 0.193208694454866 -0.108019012710383 + 29 0.108243435543914 -0.284945775907350 0.002153938460714 + 29 -0.596443001914019 -0.549708335055331 -0.160495413866340 + 29 -0.265485175864849 0.309537704107938 0.585689585607214 + 29 0.244073477358576 -0.606236697738051 0.298914949241176 + 29 0.404179411897813 -0.214514414136328 0.016068691216495 + 29 -0.490694396414167 -0.289119045610641 -0.620302551114331 + 29 -0.347123877049256 0.182106084554307 -0.334737260349946 + 29 -0.655376195185816 0.186566543585317 0.590033302505078 + 29 0.296018410068966 0.053806294704026 0.103645418743295 + 29 0.549531294294386 0.513583636219341 0.076463735561876 + 29 -0.365276366612808 0.195330985692381 -0.621720239150221 + 29 0.448747111236291 -0.038657413930420 -0.426766381759724 + 29 0.239709283305875 -0.116403626177049 0.312758202124222 + 29 -0.033153288118809 0.485828103237804 0.050727022516805 + 29 -0.627425482080446 0.500416407479691 0.147899552054609 + 29 0.624055199409605 -0.387397512168571 -0.115823102458287 + 29 0.652911226325290 -0.520186731405815 -0.004506875891547 + 29 -0.214020877188261 0.264661743286616 0.225708312963800 + 29 0.210969424493105 0.681508348740884 0.575516519705093 + Velocity (bohr/fs) + 29 -0.000627992905808 -0.000341294001491 0.000607375676898 + 29 -0.001857285276135 0.001979010708349 -0.001899809513770 + 29 -0.002044180582162 -0.002240059808042 -0.000595106386876 + 29 0.001927762405611 -0.000565489708744 0.001867389867094 + 29 -0.003412263737429 0.000093862728629 -0.002744028677248 + 29 -0.001016138727715 -0.001949578065067 -0.000378013253940 + 29 0.001771706522819 -0.001541414608773 -0.002070361700414 + 29 0.001021447280256 -0.000406154355569 -0.002441043127662 + 29 -0.000772353335187 -0.002971837046538 0.001599488490632 + 29 -0.003156139047307 -0.002862473357030 0.002804205757880 + 29 0.001445561706074 0.000321541750586 0.003943641670836 + 29 0.001272422561504 0.002167540820580 0.001393238650237 + 29 0.000249295947132 0.000266630942010 0.001267483062883 + 29 -0.001139350373639 -0.000570556423555 0.003179330532314 + 29 0.003731293908567 0.000224879296446 -0.001611089495193 + 29 -0.002263576972542 -0.002522346110641 0.001024147750419 + 29 -0.000864648094476 0.002601917478864 -0.001031468955916 + 29 -0.001132629551295 -0.001498808199079 -0.000736961300996 + 29 0.001491975369342 0.000005046240995 0.003152702328210 + 29 -0.001059041802724 -0.001245791367719 0.001916303195172 + 29 -0.000698900372548 -0.001272656551424 0.002246404522090 + 29 0.002948697872089 -0.000202185835718 -0.000092036118654 + 29 -0.002696997883807 -0.002053260670792 0.002432174102802 + 29 -0.000460973929443 0.002783089137657 -0.002934197591080 + 29 0.000881664381839 0.002663104064371 0.001872328134411 + 29 0.001763970200038 -0.001826652691827 -0.003587034529463 + 29 0.001690704697655 -0.001108999214823 -0.001853718822595 + 29 -0.001979514171880 0.000198133818480 0.002565752231756 + 29 0.001747696456365 0.001271036375495 -0.000361534758731 + 29 0.002531575362163 0.001716069726649 -0.001123297297734 + 29 0.002650665512687 -0.001478358240673 -0.003425214233675 + 29 0.001583862290149 -0.002215572936224 -0.000090578847825 + 29 -0.001536908629035 -0.003362437449736 0.002599069210868 + 29 0.000400011948608 -0.001478542397121 0.002094809783560 + 29 0.001320971914239 -0.000697522714735 -0.003418225518595 + 29 -0.000358728202970 0.000636752212303 0.001412859011253 + 29 0.002157689165504 0.001527289984753 -0.000747143384656 + 29 -0.001650369097993 -0.002407806703577 0.001383528533609 + 29 0.001050864130923 0.001296325020454 0.002200857719107 + 29 0.001006058404342 -0.001027270707148 0.004237504471256 + 29 0.001670724763892 0.002042799386847 0.003422092013188 + 29 0.001398460078398 -0.000398759250308 0.002541375286261 + 29 -0.001065711338494 0.000295294547283 0.002300519621941 + 29 0.000284210605220 0.001702777877084 0.002367896547965 + 29 0.001501146851830 -0.002431070175741 0.003128003759478 + 29 -0.000608660858317 0.001194095931128 -0.000531132778842 + 29 -0.001591194001418 -0.001572172505488 0.002727835813892 + 29 0.002945974838199 0.000214702538622 0.001629544037935 + 29 -0.001560587837093 0.000574570637311 -0.002686084127160 + 29 0.000493261472010 -0.001522902582108 0.000986216328915 + 29 -0.002346048161800 0.001566740892031 -0.002548207524881 + 29 -0.003011953789621 -0.000219613004637 -0.001007768804493 + 29 0.001941791717811 0.001611778932577 -0.001327440746560 + 29 -0.001387276889518 0.001052955707397 0.000342267987813 + 29 -0.002606223493189 -0.002044657575627 -0.001189699425529 + 29 0.001513154601497 0.002864864955044 0.001465808418037 + 29 0.002477385193742 -0.001003322129968 -0.000158868765784 + 29 0.002917581992133 -0.000292859842215 0.002192718807438 + 29 -0.003033655979707 -0.002061729209879 -0.000311890509236 + 29 -0.001741756259042 0.001553193623031 -0.001859209074595 + 29 -0.001515351897631 0.002408610906653 0.002336460565333 + 29 0.001025706042857 -0.000698072481350 -0.002359785454367 + 29 0.000919429550571 0.001913467572580 0.000911183990504 + 29 -0.000203358656199 0.002230183684262 -0.001943741222168 + 29 0.002057293188792 -0.000321564850350 -0.001847898406345 + 29 -0.000010954393537 0.001380724261023 0.002404375928921 + 29 -0.000911144031274 0.001953617243436 -0.001051685412334 + 29 -0.001186565140960 0.001603425825400 0.002068704788915 + 29 0.001875181822253 -0.001506765904148 -0.000773126202393 + 29 0.001254138351549 -0.002576009377175 -0.000422545751851 + 29 -0.000458660391051 0.001415861984738 0.002017888187533 + 29 -0.000131615114624 0.000782771532312 0.001416266514559 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 + 29 0.1661386622E+03 -0.1678667156E+04 0.1899959307E+02 + 29 0.1661752973E+03 -0.1678480394E+04 0.1900003856E+02 + 29 0.1661741298E+03 -0.1678441992E+04 0.1900025502E+02 + 29 0.1661899012E+03 -0.1678321280E+04 0.1900071642E+02 + 29 0.1662061761E+03 -0.1678287196E+04 0.1900011731E+02 + 29 0.1662024469E+03 -0.1678319407E+04 0.1900144046E+02 + 29 0.1661473213E+03 -0.1678570931E+04 0.1900031834E+02 + 29 0.1661490346E+03 -0.1678676388E+04 0.1899797435E+02 + 29 0.1661719093E+03 -0.1678561483E+04 0.1899990808E+02 + 29 0.1661395087E+03 -0.1678670041E+04 0.1899595033E+02 + 29 0.1662106871E+03 -0.1678185184E+04 0.1900113716E+02 + 29 0.1661614238E+03 -0.1678564784E+04 0.1900005697E+02 + 29 0.1661831057E+03 -0.1678373170E+04 0.1900102045E+02 + 29 0.1661776505E+03 -0.1678351823E+04 0.1900127430E+02 + 29 0.1661712573E+03 -0.1678478209E+04 0.1899951500E+02 + 29 0.1662225052E+03 -0.1678229517E+04 0.1900130589E+02 + 29 0.1661915632E+03 -0.1678406508E+04 0.1900062173E+02 + 29 0.1661277682E+03 -0.1678640733E+04 0.1900087620E+02 + 29 0.1661461043E+03 -0.1678648198E+04 0.1899868093E+02 + 29 0.1661993584E+03 -0.1678402567E+04 0.1900043013E+02 + 29 0.1661792593E+03 -0.1678437345E+04 0.1900056972E+02 + 29 0.1661740002E+03 -0.1678588722E+04 0.1899826752E+02 + 29 0.1661287213E+03 -0.1678715235E+04 0.1899784846E+02 + 29 0.1661547101E+03 -0.1678443727E+04 0.1900116337E+02 + 29 0.1661373843E+03 -0.1678782734E+04 0.1899660890E+02 + 29 0.1661954502E+03 -0.1678207603E+04 0.1900006845E+02 + 29 0.1662227675E+03 -0.1678129621E+04 0.1900083827E+02 + 29 0.1661612287E+03 -0.1678611899E+04 0.1899816004E+02 + 29 0.1661800372E+03 -0.1678365641E+04 0.1900308183E+02 + 29 0.1661293014E+03 -0.1678628111E+04 0.1899787584E+02 + 29 0.1661945676E+03 -0.1678281475E+04 0.1900007378E+02 + 29 0.1661381757E+03 -0.1678658465E+04 0.1899927450E+02 + 29 0.1661646923E+03 -0.1678355819E+04 0.1899949178E+02 + 29 0.1661624059E+03 -0.1678443217E+04 0.1900222172E+02 + 29 0.1661678018E+03 -0.1678426631E+04 0.1899960863E+02 + 29 0.1661858273E+03 -0.1678479202E+04 0.1900004436E+02 + 29 0.1662062474E+03 -0.1678431439E+04 0.1899895842E+02 + 29 0.1662515034E+03 -0.1678128674E+04 0.1900082912E+02 + 29 0.1661911316E+03 -0.1678381554E+04 0.1900034263E+02 + 29 0.1661595758E+03 -0.1678448704E+04 0.1900078819E+02 + 29 0.1661569436E+03 -0.1678449708E+04 0.1900040866E+02 + 29 0.1662007919E+03 -0.1678345575E+04 0.1900044072E+02 + 29 0.1661724591E+03 -0.1678513296E+04 0.1899943479E+02 + 29 0.1662021583E+03 -0.1678283403E+04 0.1900134156E+02 + 29 0.1661704487E+03 -0.1678502421E+04 0.1899947834E+02 + 29 0.1661936637E+03 -0.1678374632E+04 0.1900084762E+02 + 29 0.1661594159E+03 -0.1678418010E+04 0.1899958062E+02 + 29 0.1661486587E+03 -0.1678634714E+04 0.1899913783E+02 + 29 0.1662310475E+03 -0.1678124493E+04 0.1900116690E+02 + 29 0.1661758463E+03 -0.1678526901E+04 0.1900005474E+02 + 29 0.1661875582E+03 -0.1678437914E+04 0.1899859921E+02 + 29 0.1662024229E+03 -0.1678275548E+04 0.1900164542E+02 + 29 0.1661628557E+03 -0.1678443909E+04 0.1900059118E+02 + 29 0.1661218380E+03 -0.1678742187E+04 0.1899974990E+02 + 29 0.1661476822E+03 -0.1678416053E+04 0.1899946449E+02 + 29 0.1661858422E+03 -0.1678318015E+04 0.1900107986E+02 + 29 0.1662080282E+03 -0.1678225948E+04 0.1900119315E+02 + 29 0.1661459648E+03 -0.1678491853E+04 0.1899962287E+02 + 29 0.1661501588E+03 -0.1678583360E+04 0.1899830961E+02 + 29 0.1661334482E+03 -0.1678540945E+04 0.1900065605E+02 + 29 0.1661841087E+03 -0.1678342617E+04 0.1899895885E+02 + 29 0.1661568595E+03 -0.1678573741E+04 0.1899984541E+02 + 29 0.1661827274E+03 -0.1678355448E+04 0.1900149354E+02 + 29 0.1661900196E+03 -0.1678464426E+04 0.1899898421E+02 + 29 0.1661553855E+03 -0.1678520812E+04 0.1899961906E+02 + 29 0.1661948733E+03 -0.1678390324E+04 0.1900046400E+02 + 29 0.1661763935E+03 -0.1678298735E+04 0.1900260283E+02 + 29 0.1661766661E+03 -0.1678418834E+04 0.1899922929E+02 + 29 0.1661344993E+03 -0.1678704828E+04 0.1899790632E+02 + 29 0.1661962372E+03 -0.1678242233E+04 0.1900154453E+02 + 29 0.1661920355E+03 -0.1678482552E+04 0.1899948921E+02 + 29 0.1661734075E+03 -0.1678484892E+04 0.1899967321E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2500000000E+02, Etot,Ep,Ek (eV) = -0.3576806143E+06 -0.3576813130E+06 0.6986638213E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2500000000E+02 0.75071E+02 0.30000E+03 0.23653E+03 0.10000E+03 0.59133E+04 + TOTAL MOMENTUM + 0.48888E+00 -0.45730E+00 0.20723E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.6524845517E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732293E+03 -0.613424E+00 -0.176036E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.613418E+00 0.732276E+03 -0.280299E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.176036E+00 -0.280275E+00 0.732616E+03 + Pressure Internal(Hartree/bohr^3) + -0.4665360688E-02 0.3908039107E-05 0.1121506499E-05 + 0.3908039107E-05 -0.4665252024E-02 0.1785678752E-05 + 0.1121506499E-05 0.1785678752E-05 -0.4667418130E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998017232586788 0.998927232738742 0.005204676979807 1 1 1 + 29 0.164412940359396 0.172132491644316 0.994369489782880 1 1 1 + 29 0.161295541149017 0.996563074856265 0.250375926638919 1 1 1 + 29 0.004408004972791 0.163174258912115 0.256616633380238 1 1 1 + 29 0.994774029875902 0.001511216196628 0.490305350494413 1 1 1 + 29 0.163135358180019 0.163112932389928 0.496967539611852 1 1 1 + 29 0.171026088408329 0.997331868601750 0.742652231470079 1 1 1 + 29 0.002914010421369 0.167748667240911 0.742037423247997 1 1 1 + 29 0.997949004185363 0.328904942609423 0.002041448011592 1 1 1 + 29 0.160428031407205 0.494490858657073 0.008360743483009 1 1 1 + 29 0.172108014223046 0.333803442047108 0.259387043356684 1 1 1 + 29 0.003052977779148 0.504693391616585 0.253020177902995 1 1 1 + 29 0.000966024055515 0.334516176942766 0.507268837814659 1 1 1 + 29 0.163997381094339 0.497503451806601 0.506730940505463 1 1 1 + 29 0.172644950749721 0.334218244371209 0.745219166281863 1 1 1 + 29 0.994774125168037 0.494000503549700 0.750632438554524 1 1 1 + 29 0.998883915089773 0.672144493844098 0.995735915394622 1 1 1 + 29 0.163492950651536 0.829332083879590 0.996967829224150 1 1 1 + 29 0.169305740391151 0.665941490179872 0.258267363206239 1 1 1 + 29 0.996772274563896 0.832022017802544 0.254817012628007 1 1 1 + 29 0.997667407570752 0.664595045022436 0.505005573540378 1 1 1 + 29 0.172777188066529 0.834297688051250 0.497737922281123 1 1 1 + 29 0.160422848232301 0.664034102140909 0.756955858883362 1 1 1 + 29 0.998488859306883 0.836975553914857 0.742391383198985 1 1 1 + 29 0.335879918641662 0.005943137529661 0.003986801377269 1 1 1 + 29 0.504809814318841 0.162310289827916 0.989829875842777 1 1 1 + 29 0.504431144735415 0.994798349178202 0.243407389298391 1 1 1 + 29 0.328226977595100 0.169104190906979 0.255945568196964 1 1 1 + 29 0.335509078939728 0.000267098779619 0.500699548680232 1 1 1 + 29 0.505872902484058 0.170055051985411 0.496205561782522 1 1 1 + 29 0.504936321802779 0.996559349227534 0.741649886408407 1 1 1 + 29 0.335157942420521 0.161436695696816 0.752610450553510 1 1 1 + 29 0.328917186518439 0.326591127562964 0.008420838734727 1 1 1 + 29 0.500966551955978 0.497288890716883 0.005619595866564 1 1 1 + 29 0.503062880043834 0.332472025299406 0.240850660124542 1 1 1 + 29 0.332402951542359 0.501091453594694 0.255198216687733 1 1 1 + 29 0.336474532715340 0.338202896070587 0.495596659519228 1 1 1 + 29 0.495943090545906 0.493813357505652 0.506625830866023 1 1 1 + 29 0.503528503722642 0.337186761298504 0.752039678324468 1 1 1 + 29 0.337347989521656 0.498356509664553 0.757077307651769 1 1 1 + 29 0.338199070934361 0.670902982960841 0.008722507771617 1 1 1 + 29 0.502863529066083 0.833323247593533 0.008914849100337 1 1 1 + 29 0.496328804886548 0.667948943580397 0.254335295022604 1 1 1 + 29 0.335084502259862 0.836031575882560 0.258720051034928 1 1 1 + 29 0.337150839703269 0.662272585305026 0.505822711897348 1 1 1 + 29 0.496869043843250 0.837207160069485 0.495741414671182 1 1 1 + 29 0.495220653024506 0.662363304706020 0.757358097359042 1 1 1 + 29 0.338706114713525 0.834334754403969 0.752426221688132 1 1 1 + 29 0.662320643595888 0.001202100573857 0.991754576754929 1 1 1 + 29 0.833135446224319 0.164975545766957 0.005418534681556 1 1 1 + 29 0.830629255594201 0.003022292355953 0.241849965777603 1 1 1 + 29 0.660785454125411 0.166900056609116 0.247163979620627 1 1 1 + 29 0.669733696716119 0.003078088578060 0.496529566216315 1 1 1 + 29 0.831942028364264 0.166878516067055 0.500707876293068 1 1 1 + 29 0.827111302850016 0.994744301866396 0.746441384968493 1 1 1 + 29 0.667597401337403 0.171933164617787 0.756729491385409 1 1 1 + 29 0.671130068456270 0.329321315143276 0.001702117396754 1 1 1 + 29 0.839145250270448 0.498639679026679 0.004800330772456 1 1 1 + 29 0.826928475344136 0.329213872021245 0.245253118133382 1 1 1 + 29 0.662806999176928 0.502918448668995 0.243987528836654 1 1 1 + 29 0.661703713415294 0.337493483785238 0.508704550487468 1 1 1 + 29 0.836024617254471 0.499265036951678 0.495835145825134 1 1 1 + 29 0.836982242332172 0.338182362709365 0.752379723872326 1 1 1 + 29 0.664766669703378 0.503971575810053 0.741862695728378 1 1 1 + 29 0.671447995578565 0.666022104152233 0.993348113233363 1 1 1 + 29 0.834342814627838 0.834750519826797 0.006927620889308 1 1 1 + 29 0.831938601855225 0.671425613184679 0.248182249285427 1 1 1 + 29 0.662335867950573 0.837693171209009 0.255261291698162 1 1 1 + 29 0.672091280897020 0.662846035704793 0.497534799656889 1 1 1 + 29 0.837865493890240 0.827477906209267 0.499180843074399 1 1 1 + 29 0.831818688074513 0.669792092013308 0.755574425957308 1 1 1 + 29 0.667457363055943 0.837354293723806 0.756740909497231 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001982767413213 -0.001072767261259 0.005204676979807 1 1 1 + 29 0.164412940359396 0.172132491644316 -0.005630510217120 1 1 1 + 29 0.161295541149017 -0.003436925143736 0.250375926638919 1 1 1 + 29 0.004408004972791 0.163174258912115 0.256616633380238 1 1 1 + 29 -0.005225970124099 0.001511216196628 0.490305350494413 1 1 1 + 29 0.163135358180018 0.163112932389928 0.496967539611852 1 1 1 + 29 0.171026088408329 -0.002668131398249 0.742652231470080 1 1 1 + 29 0.002914010421369 0.167748667240911 0.742037423247996 1 1 1 + 29 -0.002050995814637 0.328904942609423 0.002041448011592 1 1 1 + 29 0.160428031407205 0.494490858657073 0.008360743483009 1 1 1 + 29 0.172108014223046 0.333803442047108 0.259387043356684 1 1 1 + 29 0.003052977779148 0.504693391616585 0.253020177902994 1 1 1 + 29 0.000966024055515 0.334516176942766 0.507268837814659 1 1 1 + 29 0.163997381094339 0.497503451806601 0.506730940505463 1 1 1 + 29 0.172644950749722 0.334218244371210 0.745219166281863 1 1 1 + 29 -0.005225874831962 0.494000503549700 0.750632438554524 1 1 1 + 29 -0.001116084910227 0.672144493844098 -0.004264084605377 1 1 1 + 29 0.163492950651536 0.829332083879590 -0.003032170775850 1 1 1 + 29 0.169305740391151 0.665941490179873 0.258267363206240 1 1 1 + 29 -0.003227725436104 0.832022017802544 0.254817012628007 1 1 1 + 29 -0.002332592429248 0.664595045022437 0.505005573540378 1 1 1 + 29 0.172777188066529 0.834297688051251 0.497737922281123 1 1 1 + 29 0.160422848232301 0.664034102140909 0.756955858883362 1 1 1 + 29 -0.001511140693117 0.836975553914857 0.742391383198985 1 1 1 + 29 0.335879918641661 0.005943137529661 0.003986801377268 1 1 1 + 29 0.504809814318841 0.162310289827916 -0.010170124157222 1 1 1 + 29 0.504431144735416 -0.005201650821798 0.243407389298391 1 1 1 + 29 0.328226977595100 0.169104190906979 0.255945568196965 1 1 1 + 29 0.335509078939728 0.000267098779619 0.500699548680232 1 1 1 + 29 0.505872902484057 0.170055051985411 0.496205561782522 1 1 1 + 29 0.504936321802780 -0.003440650772466 0.741649886408408 1 1 1 + 29 0.335157942420521 0.161436695696817 0.752610450553510 1 1 1 + 29 0.328917186518439 0.326591127562963 0.008420838734727 1 1 1 + 29 0.500966551955979 0.497288890716883 0.005619595866564 1 1 1 + 29 0.503062880043834 0.332472025299406 0.240850660124542 1 1 1 + 29 0.332402951542358 0.501091453594694 0.255198216687733 1 1 1 + 29 0.336474532715340 0.338202896070587 0.495596659519228 1 1 1 + 29 0.495943090545907 0.493813357505652 0.506625830866023 1 1 1 + 29 0.503528503722642 0.337186761298504 0.752039678324467 1 1 1 + 29 0.337347989521656 0.498356509664553 0.757077307651768 1 1 1 + 29 0.338199070934361 0.670902982960840 0.008722507771617 1 1 1 + 29 0.502863529066083 0.833323247593532 0.008914849100337 1 1 1 + 29 0.496328804886549 0.667948943580398 0.254335295022604 1 1 1 + 29 0.335084502259861 0.836031575882560 0.258720051034928 1 1 1 + 29 0.337150839703269 0.662272585305025 0.505822711897349 1 1 1 + 29 0.496869043843250 0.837207160069485 0.495741414671182 1 1 1 + 29 0.495220653024507 0.662363304706020 0.757358097359041 1 1 1 + 29 0.338706114713525 0.834334754403970 0.752426221688132 1 1 1 + 29 0.662320643595888 0.001202100573857 -0.008245423245070 1 1 1 + 29 0.833135446224319 0.164975545766957 0.005418534681556 1 1 1 + 29 0.830629255594202 0.003022292355953 0.241849965777603 1 1 1 + 29 0.660785454125411 0.166900056609116 0.247163979620627 1 1 1 + 29 0.669733696716119 0.003078088578060 0.496529566216315 1 1 1 + 29 0.831942028364264 0.166878516067055 0.500707876293068 1 1 1 + 29 0.827111302850016 -0.005255698133604 0.746441384968492 1 1 1 + 29 0.667597401337403 0.171933164617787 0.756729491385409 1 1 1 + 29 0.671130068456270 0.329321315143276 0.001702117396754 1 1 1 + 29 0.839145250270448 0.498639679026679 0.004800330772455 1 1 1 + 29 0.826928475344135 0.329213872021245 0.245253118133383 1 1 1 + 29 0.662806999176928 0.502918448668995 0.243987528836654 1 1 1 + 29 0.661703713415294 0.337493483785239 0.508704550487468 1 1 1 + 29 0.836024617254471 0.499265036951677 0.495835145825135 1 1 1 + 29 0.836982242332172 0.338182362709366 0.752379723872327 1 1 1 + 29 0.664766669703379 0.503971575810053 0.741862695728378 1 1 1 + 29 0.671447995578565 0.666022104152232 -0.006651886766637 1 1 1 + 29 0.834342814627838 0.834750519826796 0.006927620889308 1 1 1 + 29 0.831938601855225 0.671425613184679 0.248182249285427 1 1 1 + 29 0.662335867950573 0.837693171209009 0.255261291698162 1 1 1 + 29 0.672091280897020 0.662846035704793 0.497534799656888 1 1 1 + 29 0.837865493890239 0.827477906209266 0.499180843074399 1 1 1 + 29 0.831818688074513 0.669792092013308 0.755574425957308 1 1 1 + 29 0.667457363055943 0.837354293723805 0.756740909497232 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.253821662681336 -0.126564617717619 0.584130906921778 + 29 0.053303921639490 0.642895439875533 -0.262188551668528 + 29 -0.590124678677930 -0.077320235531357 0.230071261174404 + 29 0.419371042834455 -0.613238091058338 0.438666533090288 + 29 -0.106994121198030 0.309262800956226 -0.609221404131412 + 29 -0.481789187525028 -0.179150701438114 -0.355090104496646 + 29 0.424647182548313 -0.125716904377073 -0.478359742519280 + 29 0.342028970848786 0.363020429639356 -0.447300689279651 + 29 -0.203126761048231 -0.088451842794955 -0.184699232953703 + 29 -0.427256102965957 -0.337173273846822 0.385498146892008 + 29 0.790653460219530 0.001883457685243 0.191837230379436 + 29 0.285739158768498 0.370406972981197 0.011279831160735 + 29 0.132707442657956 0.193027387341728 0.691497299781511 + 29 -0.266893345513371 -0.399809895267960 0.027052933979024 + 29 0.208976384157003 0.153727702813871 -0.233894639333163 + 29 -0.501253372371598 -0.586148366854044 -0.230385428903455 + 29 0.028138744138749 0.436140740481852 -0.334128243330717 + 29 -0.359848648191788 -0.446442053364284 -0.225230342647589 + 29 0.133293941091655 -0.165272470941497 0.268748619402102 + 29 -0.416987874613688 0.087802026950398 0.144204665135954 + 29 -0.309199135548659 -0.067991843887269 0.048460746437895 + 29 0.464508784756317 0.281620898814431 -0.337041005813087 + 29 -0.576122982094606 0.051185585967362 0.293276984056064 + 29 -0.211250679597631 -0.027508646953428 -0.261163500079222 + 29 0.305917296342345 0.517487544416779 0.025578333503214 + 29 0.538299209530972 -0.432330623879159 -0.407213091924592 + 29 0.475024091415525 -0.843381181758182 -0.436685255643771 + 29 -0.526236374159818 0.488820607987786 0.095936829835789 + 29 -0.050026445541642 -0.324157312469404 0.212102508383780 + 29 0.540850561384227 0.229620200365537 -0.247040778698175 + 29 0.292732799561623 -0.347465795798439 -0.208014911354116 + 29 -0.070888925355864 -0.492793318099946 0.412653338591019 + 29 -0.518092416497958 -0.485902385891016 0.455683773601831 + 29 0.101667684509114 -0.183708690177699 0.204763723685417 + 29 0.288644284215145 0.027158145925269 -0.346442945708198 + 29 -0.094135815732686 0.055040303455858 0.355910229374276 + 29 0.031071139439365 0.628940994859653 -0.441129820857966 + 29 -0.412596809244122 -0.669147672772253 0.561569507582049 + 29 0.463897642845061 0.475606361981210 -0.382038289440555 + 29 0.601629875034035 -0.051951153422729 -0.252834680002813 + 29 0.582112579100395 0.320639996971210 0.242293603419366 + 29 0.214449493501642 0.129504157516968 0.563840597912171 + 29 -0.498327890995881 0.195933393117045 -0.074058975946620 + 29 0.291583444305397 0.092382818973439 0.593238813426635 + 29 0.403783528415319 -0.255164180775970 -0.103185473978280 + 29 -0.513184949674221 0.504174812653308 -0.469867508932206 + 29 -0.582865796905923 -0.467826210320812 0.237144472672070 + 29 0.304039344152769 0.145591111201661 -0.143044045035353 + 29 -0.513799426446684 0.099146564372975 -0.415294293808680 + 29 -0.194675699854811 0.085180515732668 0.519314796515362 + 29 0.098480776757122 0.190077875972513 -0.458960328119404 + 29 -0.420878060826121 0.124740256344056 -0.091200594017920 + 29 0.109772916202194 0.197201544321871 -0.110755299142881 + 29 0.105990811543076 -0.286946663162303 0.003871902978489 + 29 -0.606529892131331 -0.557614117928584 -0.161955799657127 + 29 -0.265841682217432 0.316640758907383 0.596179290320872 + 29 0.249742615321040 -0.614574819130418 0.299487576385716 + 29 0.410867123553558 -0.215430665616388 0.014795770138484 + 29 -0.497252919196958 -0.294340904675964 -0.625326299276086 + 29 -0.355378692151212 0.186978352129723 -0.341227269711059 + 29 -0.662868991522336 0.190901799029641 0.599472964673880 + 29 0.300733129533417 0.053530738146791 0.100312535014930 + 29 0.554586905888225 0.521698034016945 0.078867646242872 + 29 -0.367716185109416 0.199134335635432 -0.629429301584265 + 29 0.456516030249457 -0.039159853073024 -0.433971498711519 + 29 0.243054857602783 -0.116293298257694 0.322439838929910 + 29 -0.036106913255631 0.494994060362011 0.048924641585209 + 29 -0.635672326346942 0.507492461243197 0.152933449836903 + 29 0.629381528236456 -0.391624976278869 -0.117322267660644 + 29 0.663547027802085 -0.525928954850479 -0.007660558159189 + 29 -0.218988491620204 0.268514495274389 0.232285970134962 + 29 0.212525113258790 0.691192781642283 0.583250358262768 + Velocity (bohr/fs) + 29 -0.000589605808353 -0.000323587487961 0.000470427102733 + 29 -0.001980737100822 0.001904849248637 -0.001932559504919 + 29 -0.001988904814636 -0.002346778530577 -0.000697523219532 + 29 0.001916415678058 -0.000417605440690 0.001846678630061 + 29 -0.003577753162743 0.000008149579107 -0.002723347930572 + 29 -0.000933050777565 -0.002009118994346 -0.000295610506004 + 29 0.001748756055541 -0.001593534374850 -0.002049544428570 + 29 0.000979978824128 -0.000536567701832 -0.002450571249780 + 29 -0.000756704804038 -0.003117773809535 0.001746467171549 + 29 -0.003212960928271 -0.002928461495893 0.002852914651292 + 29 0.001296657688808 0.000339414818371 0.004115182021510 + 29 0.001261779451252 0.002183621668933 0.001470089191710 + 29 0.000224482840162 0.000225426856861 0.001136937300053 + 29 -0.001127188668403 -0.000486221565936 0.003355032977104 + 29 0.003885968015807 0.000193358404767 -0.001635749972811 + 29 -0.002247365495887 -0.002495827722474 0.001151042295207 + 29 -0.000922695087403 0.002623907883696 -0.000993041749119 + 29 -0.001092165553481 -0.001454263950383 -0.000713233235045 + 29 0.001539025248228 0.000053977982772 0.003255972475562 + 29 -0.000997942070628 -0.001343687187745 0.001984778807535 + 29 -0.000648262836549 -0.001326119376723 0.002361676371020 + 29 0.002982297281526 -0.000296693659794 0.000001132876855 + 29 -0.002683573883562 -0.002187009309160 0.002486214110741 + 29 -0.000425725492604 0.002952346448593 -0.003027493957427 + 29 0.000842814323465 0.002665023424498 0.001973284274094 + 29 0.001707522866906 -0.001805172916186 -0.003674465295698 + 29 0.001648682550705 -0.000925161330103 -0.001832766560747 + 29 -0.001938868075512 0.000065614951909 0.002686019496639 + 29 0.001863463109851 0.001440326345177 -0.000444918349136 + 29 0.002518790657223 0.001747596967605 -0.001116059554068 + 29 0.002717676741651 -0.001462255551472 -0.003562352837742 + 29 0.001696531908645 -0.002198521489598 -0.000217269296822 + 29 -0.001473185332947 -0.003414000073026 0.002615045090994 + 29 0.000393365223377 -0.001510596743018 0.002155827964918 + 29 0.001312612446387 -0.000745610182056 -0.003514467334554 + 29 -0.000351589394516 0.000657547080909 0.001389848370113 + 29 0.002273240470829 0.001430634451120 -0.000660758969781 + 29 -0.001624690652652 -0.002350505191578 0.001298009286484 + 29 0.000974981378706 0.001231298189777 0.002440467824170 + 29 0.000887357404647 -0.001071423932022 0.004556644529650 + 29 0.001596131380475 0.002066778785607 0.003548438314651 + 29 0.001416144705625 -0.000459756594564 0.002522436990573 + 29 -0.000980584692236 0.000254544120237 0.002455038980970 + 29 0.000214412774906 0.001774233367375 0.002330416512448 + 29 0.001469190011319 -0.002496653025707 0.003338775631092 + 29 -0.000492795530530 0.001114801440139 -0.000423391162210 + 29 -0.001511816222415 -0.001525058463220 0.002815338153543 + 29 0.003026953281395 0.000183952048229 0.001765828598575 + 29 -0.001499829551912 0.000578695247608 -0.002719171048496 + 29 0.000579041823248 -0.001636321551559 0.000890744932633 + 29 -0.002511210999157 0.001601119164437 -0.002560862995065 + 29 -0.003062720021026 -0.000269015306268 -0.001038460895517 + 29 0.002022095487519 0.001647013173183 -0.001371626601062 + 29 -0.001498820452560 0.001198027470300 0.000361097238785 + 29 -0.002578818167916 -0.001999017127750 -0.001210647444034 + 29 0.001678751879494 0.002937493109647 0.001375816709073 + 29 0.002547226169846 -0.000880938008601 -0.000256343444502 + 29 0.002965371042994 -0.000246273709146 0.002314489599337 + 29 -0.003062612741537 -0.002094392437055 -0.000146008886911 + 29 -0.001738415052669 0.001588200272761 -0.001866551440766 + 29 -0.001408085838858 0.002491662172173 0.002295501361424 + 29 0.000996720419045 -0.000754132173076 -0.002525840152348 + 29 0.000809435732351 0.001870901995330 0.000940752522735 + 29 -0.000106887531961 0.002300446762530 -0.001871058469969 + 29 0.002042203899950 -0.000328605211940 -0.001827317289122 + 29 -0.000082839679194 0.001494615338189 0.002449143269128 + 29 -0.000953414046192 0.001921402777022 -0.001126983016527 + 29 -0.001068496663337 0.001547038337465 0.002143484573237 + 29 0.001798211665821 -0.001478592448227 -0.000783255935847 + 29 0.001132087079349 -0.002570014903236 -0.000445093465624 + 29 -0.000421174032824 0.001418737387336 0.002066543922558 + 29 -0.000201703898174 0.000625262775032 0.001326830380646 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459067E+06 + 29 0.1661388639E+03 -0.1678684380E+04 0.1899969190E+02 + 29 0.1661760069E+03 -0.1678477879E+04 0.1900000657E+02 + 29 0.1661745383E+03 -0.1678444573E+04 0.1900027983E+02 + 29 0.1661906593E+03 -0.1678317897E+04 0.1900072530E+02 + 29 0.1662066826E+03 -0.1678263850E+04 0.1899998056E+02 + 29 0.1662039336E+03 -0.1678324699E+04 0.1900154263E+02 + 29 0.1661473470E+03 -0.1678565055E+04 0.1900030657E+02 + 29 0.1661494696E+03 -0.1678685577E+04 0.1899796128E+02 + 29 0.1661728365E+03 -0.1678575345E+04 0.1899997896E+02 + 29 0.1661392789E+03 -0.1678645474E+04 0.1899564587E+02 + 29 0.1662115726E+03 -0.1678170590E+04 0.1900106146E+02 + 29 0.1661626226E+03 -0.1678578706E+04 0.1900015022E+02 + 29 0.1661839198E+03 -0.1678382548E+04 0.1900111302E+02 + 29 0.1661785311E+03 -0.1678356464E+04 0.1900135217E+02 + 29 0.1661719171E+03 -0.1678483140E+04 0.1899949442E+02 + 29 0.1662237256E+03 -0.1678211223E+04 0.1900123550E+02 + 29 0.1661928341E+03 -0.1678414865E+04 0.1900069594E+02 + 29 0.1661277544E+03 -0.1678649830E+04 0.1900097795E+02 + 29 0.1661463582E+03 -0.1678659554E+04 0.1899870897E+02 + 29 0.1662004586E+03 -0.1678414779E+04 0.1900052037E+02 + 29 0.1661801870E+03 -0.1678451784E+04 0.1900068005E+02 + 29 0.1661748929E+03 -0.1678591719E+04 0.1899825046E+02 + 29 0.1661288388E+03 -0.1678709150E+04 0.1899776233E+02 + 29 0.1661549447E+03 -0.1678455150E+04 0.1900126390E+02 + 29 0.1661373561E+03 -0.1678777504E+04 0.1899645828E+02 + 29 0.1661965976E+03 -0.1678188029E+04 0.1899995886E+02 + 29 0.1662243481E+03 -0.1678112751E+04 0.1900074850E+02 + 29 0.1661621278E+03 -0.1678609323E+04 0.1899808304E+02 + 29 0.1661810390E+03 -0.1678380923E+04 0.1900328060E+02 + 29 0.1661292326E+03 -0.1678623739E+04 0.1899777242E+02 + 29 0.1661956272E+03 -0.1678275413E+04 0.1900002578E+02 + 29 0.1661382896E+03 -0.1678667825E+04 0.1899932104E+02 + 29 0.1661646481E+03 -0.1678328904E+04 0.1899928828E+02 + 29 0.1661635690E+03 -0.1678453860E+04 0.1900236420E+02 + 29 0.1661683432E+03 -0.1678425035E+04 0.1899955730E+02 + 29 0.1661867843E+03 -0.1678501245E+04 0.1900017113E+02 + 29 0.1662078227E+03 -0.1678426837E+04 0.1899888401E+02 + 29 0.1662531400E+03 -0.1678104475E+04 0.1900068973E+02 + 29 0.1661919326E+03 -0.1678387493E+04 0.1900035417E+02 + 29 0.1661602313E+03 -0.1678461731E+04 0.1900086892E+02 + 29 0.1661571712E+03 -0.1678433978E+04 0.1900032473E+02 + 29 0.1662015754E+03 -0.1678340387E+04 0.1900040142E+02 + 29 0.1661733053E+03 -0.1678529490E+04 0.1899951653E+02 + 29 0.1662033652E+03 -0.1678278778E+04 0.1900135957E+02 + 29 0.1661706364E+03 -0.1678495810E+04 0.1899941121E+02 + 29 0.1661947906E+03 -0.1678375628E+04 0.1900086878E+02 + 29 0.1661597584E+03 -0.1678399146E+04 0.1899945906E+02 + 29 0.1661487464E+03 -0.1678650530E+04 0.1899918981E+02 + 29 0.1662326967E+03 -0.1678114224E+04 0.1900114595E+02 + 29 0.1661771070E+03 -0.1678544483E+04 0.1900017185E+02 + 29 0.1661885756E+03 -0.1678435824E+04 0.1899856507E+02 + 29 0.1662039745E+03 -0.1678279416E+04 0.1900171775E+02 + 29 0.1661637805E+03 -0.1678450266E+04 0.1900064026E+02 + 29 0.1661219697E+03 -0.1678767546E+04 0.1899991982E+02 + 29 0.1661478054E+03 -0.1678393296E+04 0.1899931384E+02 + 29 0.1661867209E+03 -0.1678310026E+04 0.1900107001E+02 + 29 0.1662096072E+03 -0.1678229064E+04 0.1900125240E+02 + 29 0.1661459104E+03 -0.1678493877E+04 0.1899962517E+02 + 29 0.1661503754E+03 -0.1678567906E+04 0.1899816168E+02 + 29 0.1661336158E+03 -0.1678545489E+04 0.1900071018E+02 + 29 0.1661848009E+03 -0.1678324002E+04 0.1899881265E+02 + 29 0.1661569868E+03 -0.1678583512E+04 0.1899989999E+02 + 29 0.1661835126E+03 -0.1678351091E+04 0.1900153060E+02 + 29 0.1661908586E+03 -0.1678456784E+04 0.1899889729E+02 + 29 0.1661559932E+03 -0.1678517543E+04 0.1899960147E+02 + 29 0.1661959440E+03 -0.1678401275E+04 0.1900054235E+02 + 29 0.1661773725E+03 -0.1678306445E+04 0.1900275085E+02 + 29 0.1661775524E+03 -0.1678418517E+04 0.1899921945E+02 + 29 0.1661347909E+03 -0.1678703500E+04 0.1899785284E+02 + 29 0.1661974013E+03 -0.1678228611E+04 0.1900153038E+02 + 29 0.1661932162E+03 -0.1678499446E+04 0.1899957570E+02 + 29 0.1661745188E+03 -0.1678490529E+04 0.1899970469E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2600000000E+02, Etot,Ep,Ek (eV) = -0.3576805165E+06 -0.3576812573E+06 0.7407107031E+00, SCF = 3 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2600000000E+02 0.79589E+02 0.30000E+03 0.23050E+03 0.10000E+03 0.59929E+04 + TOTAL MOMENTUM + 0.52170E+00 -0.48812E+00 0.22130E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7431250088E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732200E+03 -0.642453E+00 -0.161921E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.642465E+00 0.732198E+03 -0.267160E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.161915E+00 -0.267160E+00 0.732551E+03 + Pressure Internal(Hartree/bohr^3) + -0.4664769700E-02 0.4093036824E-05 0.1031563364E-05 + 0.4093036824E-05 -0.4664756889E-02 0.1702048949E-05 + 0.1031563364E-05 0.1702048949E-05 -0.4667006095E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997989349549320 0.998911840955202 0.005234047248531 1 1 1 + 29 0.164312938105450 0.172223811648078 0.994226428413961 1 1 1 + 29 0.161199624436503 0.996445573782399 0.250320887551258 1 1 1 + 29 0.004501468781033 0.163157539032634 0.256751365242411 1 1 1 + 29 0.994594818962371 0.001509464941909 0.490106262601466 1 1 1 + 29 0.163091793159078 0.163013126972104 0.496948958225581 1 1 1 + 29 0.171111082178672 0.997252593410717 0.742502609658672 1 1 1 + 29 0.002960912556415 0.167719141403272 0.741857218795392 1 1 1 + 29 0.997912361916283 0.328748738775227 0.002175153274251 1 1 1 + 29 0.160269407337372 0.494345915207597 0.008571952171397 1 1 1 + 29 0.172167710041572 0.333820501224795 0.259695518854216 1 1 1 + 29 0.003114447659602 0.504800637876396 0.253130976427861 1 1 1 + 29 0.000976388014254 0.334526166860430 0.507347370174860 1 1 1 + 29 0.163942549343457 0.497481789114605 0.506983790820854 1 1 1 + 29 0.172838951998530 0.334226895898940 0.745098202313032 1 1 1 + 29 0.994664587009677 0.493879061165123 0.750721698497048 1 1 1 + 29 0.998837307503112 0.672273426850539 0.995664493790260 1 1 1 + 29 0.163440530125118 0.829262055171926 0.996916377401561 1 1 1 + 29 0.169382220859951 0.665945360184397 0.258510205999098 1 1 1 + 29 0.996724992713149 0.831953817657671 0.254965250623862 1 1 1 + 29 0.997636961109568 0.664528817236844 0.505183251689790 1 1 1 + 29 0.172923949581263 0.834280796550023 0.497741540692403 1 1 1 + 29 0.160291892281886 0.663923739335347 0.757140367064110 1 1 1 + 29 0.998468921848092 0.837124247211505 0.742165699373455 1 1 1 + 29 0.335920173847174 0.006073570157235 0.004135415588958 1 1 1 + 29 0.504891939870444 0.162222512020014 0.989556909598860 1 1 1 + 29 0.504510752833924 0.994757707848308 0.243273686319785 1 1 1 + 29 0.328133131236575 0.169104075346388 0.256147220056946 1 1 1 + 29 0.335603159486471 0.000341811494696 0.500663756730327 1 1 1 + 29 0.505995816436585 0.170141350331125 0.496123945737863 1 1 1 + 29 0.505070973475800 0.996488226887266 0.741383290899075 1 1 1 + 29 0.335243772228921 0.161329555239397 0.752589732280172 1 1 1 + 29 0.328846706780906 0.326422801186592 0.008613364701215 1 1 1 + 29 0.500985627496553 0.497214192488531 0.005780104557479 1 1 1 + 29 0.503126886488689 0.332434331818236 0.240589128561290 1 1 1 + 29 0.332385924664395 0.501124143145824 0.255299348632175 1 1 1 + 29 0.336588658069088 0.338270460901194 0.495551429932700 1 1 1 + 29 0.495864252973043 0.493699804758839 0.506717877878136 1 1 1 + 29 0.503574302853624 0.337245371172342 0.752227813794566 1 1 1 + 29 0.337388418732302 0.498302980795726 0.757423752202316 1 1 1 + 29 0.338275287394147 0.671004699880170 0.008987694127390 1 1 1 + 29 0.502933261598616 0.833299217148930 0.009099254154795 1 1 1 + 29 0.496282964516171 0.667960377769450 0.254521301566047 1 1 1 + 29 0.335093249452568 0.836120173056106 0.258889660177466 1 1 1 + 29 0.337221917285803 0.662148788442941 0.506075700799418 1 1 1 + 29 0.496847842766467 0.837259710593858 0.495714395483537 1 1 1 + 29 0.495148682824673 0.662289864517035 0.757568026013530 1 1 1 + 29 0.338856243778975 0.834342989657901 0.752560951112433 1 1 1 + 29 0.662248793671834 0.001230515709308 0.991553771217577 1 1 1 + 29 0.833165932064720 0.164892644627765 0.005480296927621 1 1 1 + 29 0.830502255153689 0.003101499293090 0.241661562141738 1 1 1 + 29 0.660634342502582 0.166885653615249 0.247086584766737 1 1 1 + 29 0.669834639664901 0.003159554172081 0.496427239319067 1 1 1 + 29 0.831865898013523 0.166940781276528 0.500735080133266 1 1 1 + 29 0.826985828530286 0.994647649322765 0.746351740482740 1 1 1 + 29 0.667683699180190 0.172078705835606 0.756827046102670 1 1 1 + 29 0.671256447000542 0.329281299285119 0.001679637246005 1 1 1 + 29 0.839291535262321 0.498628797083558 0.004974801610608 1 1 1 + 29 0.826777902835936 0.329110582371762 0.245248656714331 1 1 1 + 29 0.662722041493934 0.502997027454396 0.243850276211273 1 1 1 + 29 0.661637519858625 0.337617478685517 0.508871459968979 1 1 1 + 29 0.836072650061908 0.499226730524544 0.495643522208470 1 1 1 + 29 0.837019080877605 0.338272822133849 0.752449876003625 1 1 1 + 29 0.664763862985449 0.504085895172282 0.741728124048286 1 1 1 + 29 0.671547526876147 0.666005849183394 0.993214792950675 1 1 1 + 29 0.834336949344631 0.834826510658348 0.007109026420686 1 1 1 + 29 0.831890898083307 0.671518799376111 0.248096706702762 1 1 1 + 29 0.662286565449289 0.837767439777555 0.255421412388653 1 1 1 + 29 0.672177331538476 0.662774400220218 0.497476933575578 1 1 1 + 29 0.837917800154704 0.827352311436901 0.499147341516211 1 1 1 + 29 0.831799033624070 0.669861577141964 0.755727909762173 1 1 1 + 29 0.667445732327862 0.837380913870418 0.756834903768764 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002010650450681 -0.001088159044798 0.005234047248531 1 1 1 + 29 0.164312938105450 0.172223811648078 -0.005773571586040 1 1 1 + 29 0.161199624436503 -0.003554426217602 0.250320887551258 1 1 1 + 29 0.004501468781032 0.163157539032633 0.256751365242411 1 1 1 + 29 -0.005405181037630 0.001509464941909 0.490106262601466 1 1 1 + 29 0.163091793159077 0.163013126972103 0.496948958225581 1 1 1 + 29 0.171111082178671 -0.002747406589282 0.742502609658672 1 1 1 + 29 0.002960912556414 0.167719141403271 0.741857218795391 1 1 1 + 29 -0.002087638083717 0.328748738775227 0.002175153274251 1 1 1 + 29 0.160269407337372 0.494345915207597 0.008571952171397 1 1 1 + 29 0.172167710041571 0.333820501224795 0.259695518854217 1 1 1 + 29 0.003114447659602 0.504800637876396 0.253130976427860 1 1 1 + 29 0.000976388014254 0.334526166860430 0.507347370174860 1 1 1 + 29 0.163942549343457 0.497481789114605 0.506983790820854 1 1 1 + 29 0.172838951998530 0.334226895898940 0.745098202313032 1 1 1 + 29 -0.005335412990322 0.493879061165122 0.750721698497048 1 1 1 + 29 -0.001162692496888 0.672273426850539 -0.004335506209739 1 1 1 + 29 0.163440530125118 0.829262055171926 -0.003083622598439 1 1 1 + 29 0.169382220859951 0.665945360184397 0.258510205999098 1 1 1 + 29 -0.003275007286851 0.831953817657671 0.254965250623862 1 1 1 + 29 -0.002363038890431 0.664528817236845 0.505183251689790 1 1 1 + 29 0.172923949581263 0.834280796550024 0.497741540692403 1 1 1 + 29 0.160291892281886 0.663923739335347 0.757140367064110 1 1 1 + 29 -0.001531078151907 0.837124247211505 0.742165699373455 1 1 1 + 29 0.335920173847173 0.006073570157235 0.004135415588958 1 1 1 + 29 0.504891939870444 0.162222512020014 -0.010443090401139 1 1 1 + 29 0.504510752833925 -0.005242292151692 0.243273686319785 1 1 1 + 29 0.328133131236575 0.169104075346388 0.256147220056947 1 1 1 + 29 0.335603159486471 0.000341811494697 0.500663756730327 1 1 1 + 29 0.505995816436584 0.170141350331124 0.496123945737864 1 1 1 + 29 0.505070973475801 -0.003511773112734 0.741383290899075 1 1 1 + 29 0.335243772228921 0.161329555239397 0.752589732280172 1 1 1 + 29 0.328846706780907 0.326422801186592 0.008613364701215 1 1 1 + 29 0.500985627496554 0.497214192488532 0.005780104557479 1 1 1 + 29 0.503126886488689 0.332434331818236 0.240589128561290 1 1 1 + 29 0.332385924664395 0.501124143145825 0.255299348632174 1 1 1 + 29 0.336588658069088 0.338270460901194 0.495551429932700 1 1 1 + 29 0.495864252973044 0.493699804758839 0.506717877878135 1 1 1 + 29 0.503574302853624 0.337245371172342 0.752227813794566 1 1 1 + 29 0.337388418732303 0.498302980795725 0.757423752202315 1 1 1 + 29 0.338275287394147 0.671004699880170 0.008987694127390 1 1 1 + 29 0.502933261598616 0.833299217148929 0.009099254154795 1 1 1 + 29 0.496282964516172 0.667960377769450 0.254521301566047 1 1 1 + 29 0.335093249452568 0.836120173056106 0.258889660177466 1 1 1 + 29 0.337221917285803 0.662148788442941 0.506075700799418 1 1 1 + 29 0.496847842766467 0.837259710593858 0.495714395483537 1 1 1 + 29 0.495148682824674 0.662289864517035 0.757568026013530 1 1 1 + 29 0.338856243778975 0.834342989657901 0.752560951112433 1 1 1 + 29 0.662248793671833 0.001230515709308 -0.008446228782423 1 1 1 + 29 0.833165932064720 0.164892644627765 0.005480296927620 1 1 1 + 29 0.830502255153690 0.003101499293090 0.241661562141738 1 1 1 + 29 0.660634342502581 0.166885653615249 0.247086584766737 1 1 1 + 29 0.669834639664902 0.003159554172081 0.496427239319066 1 1 1 + 29 0.831865898013523 0.166940781276528 0.500735080133267 1 1 1 + 29 0.826985828530286 -0.005352350677235 0.746351740482740 1 1 1 + 29 0.667683699180191 0.172078705835607 0.756827046102670 1 1 1 + 29 0.671256447000542 0.329281299285119 0.001679637246005 1 1 1 + 29 0.839291535262321 0.498628797083558 0.004974801610608 1 1 1 + 29 0.826777902835936 0.329110582371762 0.245248656714332 1 1 1 + 29 0.662722041493934 0.502997027454395 0.243850276211273 1 1 1 + 29 0.661637519858625 0.337617478685517 0.508871459968980 1 1 1 + 29 0.836072650061908 0.499226730524544 0.495643522208470 1 1 1 + 29 0.837019080877605 0.338272822133850 0.752449876003625 1 1 1 + 29 0.664763862985449 0.504085895172282 0.741728124048286 1 1 1 + 29 0.671547526876147 0.666005849183394 -0.006785207049325 1 1 1 + 29 0.834336949344631 0.834826510658347 0.007109026420686 1 1 1 + 29 0.831890898083307 0.671518799376111 0.248096706702762 1 1 1 + 29 0.662286565449289 0.837767439777555 0.255421412388653 1 1 1 + 29 0.672177331538476 0.662774400220219 0.497476933575577 1 1 1 + 29 0.837917800154704 0.827352311436901 0.499147341516211 1 1 1 + 29 0.831799033624070 0.669861577141964 0.755727909762173 1 1 1 + 29 0.667445732327862 0.837380913870417 0.756834903768764 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.256839393868609 -0.126217259724840 0.587075795725311 + 29 0.046762828761185 0.652070920028338 -0.267225048081608 + 29 -0.595272745923024 -0.081629358050372 0.228048016495847 + 29 0.426304954059327 -0.614786130413879 0.443770673973991 + 29 -0.108902814822465 0.308485740260285 -0.612627286890284 + 29 -0.485191393519558 -0.179420329529333 -0.360407563585548 + 29 0.426638637548168 -0.129389441463874 -0.485665666621726 + 29 0.347268344159968 0.363865836354520 -0.453652743010888 + 29 -0.202854245169699 -0.096025700480857 -0.183859381200542 + 29 -0.431804666966022 -0.339453751280757 0.388741244507609 + 29 0.794418887072576 0.002451784227333 0.196560634112609 + 29 0.286455533583749 0.373202056750705 0.012899936960867 + 29 0.133426248130590 0.195084711492938 0.694507539201363 + 29 -0.273943433190796 -0.403486704868114 0.030203114624444 + 29 0.216948806995521 0.159146176270981 -0.239623467530192 + 29 -0.508806931025502 -0.591531277143894 -0.233020635156052 + 29 0.027190053491362 0.442301459097447 -0.339017840288555 + 29 -0.363265175044844 -0.451066662450392 -0.226360293336003 + 29 0.136252918003648 -0.164983704209227 0.273792962752482 + 29 -0.422746822087435 0.085877642985664 0.149000286421956 + 29 -0.311476278526926 -0.070834705581835 0.049290547405582 + 29 0.469392025552755 0.282179784153271 -0.343541902657647 + 29 -0.583159278932299 0.051725036139947 0.294975352182274 + 29 -0.213987962173763 -0.021045872375803 -0.270220757637316 + 29 0.308800600370177 0.523467235438243 0.029648648269182 + 29 0.541785894655034 -0.437401119659668 -0.411224189746876 + 29 0.478845930266087 -0.849869949572362 -0.443540859015466 + 29 -0.530339489503885 0.490694656397001 0.101495401003638 + 29 -0.048226272353914 -0.320882988635534 0.211509643346940 + 29 0.545286615522711 0.230687135672465 -0.253340627737067 + 29 0.295855982625726 -0.355064012726371 -0.214638128160950 + 29 -0.068432979473431 -0.499945284055056 0.413438903757959 + 29 -0.519623522002019 -0.489793405718540 0.457575308430912 + 29 0.104319815898159 -0.192194715022445 0.210011528244756 + 29 0.292230752898575 0.027205176191595 -0.356562674482908 + 29 -0.094115611403520 0.059219316507294 0.361369249388602 + 29 0.030763174882406 0.634589171142055 -0.446472377519292 + 29 -0.417332485533890 -0.676154822983006 0.561827653393431 + 29 0.466653154735797 0.479848860222035 -0.380435679789364 + 29 0.606865937448661 -0.054043237967304 -0.251284185621782 + 29 0.587419165098677 0.324944429954657 0.246076633340770 + 29 0.217430907665654 0.129268527894836 0.569790224809719 + 29 -0.502469387711909 0.196234071387456 -0.074048056414554 + 29 0.289989387251180 0.096679746523490 0.600457557881978 + 29 0.409416994038794 -0.262906076097636 -0.103253029806365 + 29 -0.517688411423541 0.510419656902631 -0.471896491776617 + 29 -0.587027684173507 -0.469018167535177 0.237823311176847 + 29 0.310731893007584 0.144025989998466 -0.142303078989273 + 29 -0.518807891822712 0.101723441867960 -0.420775654292781 + 29 -0.194319462116718 0.082191716094375 0.525552921082126 + 29 0.092106809584618 0.191780878996407 -0.468027977125638 + 29 -0.431455732970978 0.123721928266126 -0.088319073223029 + 29 0.116286665471555 0.201116062730827 -0.114158451872844 + 29 0.102647657228306 -0.288404864815779 0.005521828727434 + 29 -0.612012799532249 -0.563293546371311 -0.163382319271407 + 29 -0.264488444588185 0.324454625396069 0.606336093966380 + 29 0.254499579478875 -0.621247537353613 0.299529558450507 + 29 0.416991071295311 -0.214700353306642 0.013558672137798 + 29 -0.501807196978166 -0.298608591741798 -0.629000114462561 + 29 -0.363146076200318 0.192932400269786 -0.348519932595848 + 29 -0.666913926624610 0.193487517832108 0.606356428523731 + 29 0.306381407366713 0.053010756324748 0.095884461874477 + 29 0.559534615282381 0.528670641762789 0.080596835703457 + 29 -0.370020943597165 0.203504038113916 -0.636789609135542 + 29 0.464479182588710 -0.039758921620715 -0.440782829658752 + 29 0.246446599262708 -0.116517560760765 0.331786777121314 + 29 -0.038072289089163 0.504221492412202 0.046311149596897 + 29 -0.641724652339535 0.515089043150462 0.157030752543192 + 29 0.635049730761252 -0.395792365457849 -0.118635661100456 + 29 0.673738989933831 -0.531831890966115 -0.009604687633756 + 29 -0.223939968275332 0.271648198104412 0.240078027001538 + 29 0.212746907151253 0.700292843277086 0.590405309133496 + Velocity (bohr/fs) + 29 -0.000553642077163 -0.000307925081356 0.000328464716871 + 29 -0.002129175777385 0.001841283300178 -0.001984395517920 + 29 -0.001947257605767 -0.002481493689959 -0.000812510372968 + 29 0.001920260490596 -0.000263654144137 0.001840367996148 + 29 -0.003787050837311 -0.000082914027455 -0.002725832327442 + 29 -0.000852578984249 -0.002091455141350 -0.000209439447764 + 29 0.001740460459423 -0.001663183796489 -0.002044817188547 + 29 0.000943853235052 -0.000680557235744 -0.002482246531896 + 29 -0.000747535971468 -0.003300705927435 0.001918922448900 + 29 -0.003302271335772 -0.003025637995051 0.002930519496957 + 29 0.001149046602663 0.000361665058091 0.004335146477741 + 29 0.001262027553613 0.002220625964005 0.001565659220472 + 29 0.000200155832292 0.000183073891337 0.001008075336678 + 29 -0.001123009205654 -0.000399886269550 0.003572835160930 + 29 0.004084906859817 0.000160000428140 -0.001675855910378 + 29 -0.002249154011421 -0.002489516479987 0.001297402862917 + 29 -0.000993135244653 0.002670612994046 -0.000960192498702 + 29 -0.001058591785943 -0.001419250234983 -0.000694368296826 + 29 0.001602856532258 0.000106596360320 0.003395124364906 + 29 -0.000940717932567 -0.001460074469365 0.002075167149373 + 29 -0.000599940119755 -0.001394976460002 0.002506472198289 + 29 0.003044950753464 -0.000400318044602 0.000102141031594 + 29 -0.002692654284651 -0.002349782575872 0.002566667634450 + 29 -0.000391376517454 0.003158679768310 -0.003152889869010 + 29 0.000808497406358 0.002690400808226 0.002098189908837 + 29 0.001662514766348 -0.001797947010998 -0.003800928217096 + 29 0.001618423671587 -0.000736450094206 -0.001825845481946 + 29 -0.001912950425609 -0.000075223372127 0.002837909045731 + 29 0.002003722757403 0.001633135514641 -0.000537750103217 + 29 0.002527604162452 0.001797206047159 -0.001117129053398 + 29 0.002813692275238 -0.001456696604806 -0.003739949452458 + 29 0.001831622865011 -0.002199584370786 -0.000354434932321 + 29 -0.001418654845902 -0.003499573158392 0.002655989005436 + 29 0.000389348945327 -0.001556737676311 0.002239724280992 + 29 0.001315001867901 -0.000803962971084 -0.003647257301158 + 29 -0.000347385675245 0.000684953004572 0.001377218232729 + 29 0.002417397948335 0.001339745272232 -0.000573693352505 + 29 -0.001611194192015 -0.002309533312091 0.001218956674841 + 29 0.000902740365700 0.001172652096266 0.002718151097429 + 29 0.000767986473015 -0.001127971153216 0.004938747090530 + 29 0.001530344936674 0.002110439389456 0.003715350424058 + 29 0.001447613455338 -0.000529143165081 0.002524453038804 + 29 -0.000898303929566 0.000213553664340 0.002642593274550 + 29 0.000142626325748 0.001865865160260 0.002310573150581 + 29 0.001447686108550 -0.002588218779230 0.003594587679487 + 29 -0.000373153573271 0.001039527303009 -0.000312283043078 + 29 -0.001440289165637 -0.001488986207846 0.002934791055065 + 29 0.003139946276864 0.000153408647490 0.001927249360652 + 29 -0.001447853806897 0.000587938214463 -0.002778585442542 + 29 0.000675786295765 -0.001771511301108 0.000795868844682 + 29 -0.002708853982114 0.001652482547944 -0.002596116315436 + 29 -0.003142894464350 -0.000324007515150 -0.001081880856715 + 29 0.002124958585699 0.001699031179052 -0.001430786201482 + 29 -0.001630855762548 0.001364158863340 0.000384059750752 + 29 -0.002572044473787 -0.001967615937978 -0.001244056048188 + 29 0.001870630857118 0.003040548191541 0.001290278740959 + 29 0.002644253755517 -0.000757081517016 -0.000362468917678 + 29 0.003042609180482 -0.000199095355389 0.002466394415067 + 29 -0.003121020155512 -0.002147721412574 0.000030161970297 + 29 -0.001749110684223 0.001638981183419 -0.001890157501784 + 29 -0.001305850370823 0.002602716436371 0.002271503659894 + 29 0.000973911895278 -0.000820797883711 -0.002725301742232 + 29 0.000698804955153 0.001841320644237 0.000980556381532 + 29 -0.000004689157718 0.002395897383110 -0.001809476671385 + 29 0.002043363009352 -0.000339065475169 -0.001820840139156 + 29 -0.000161021126127 0.001629951829314 0.002517312292921 + 29 -0.001006719880756 0.001902813755034 -0.001217120458087 + 29 -0.000951125205474 0.001499733621570 0.002242092019378 + 29 0.001731981540824 -0.001461546424590 -0.000801092695230 + 29 0.001010123067918 -0.002586491692776 -0.000472554072178 + 29 -0.000383894632840 0.001434322540177 0.002135877605271 + 29 -0.000278377260873 0.000461076104384 0.001242268288438 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459021E+06 + 29 0.1661378676E+03 -0.1678620044E+04 0.1899906377E+02 + 29 0.1661769170E+03 -0.1678496176E+04 0.1900014141E+02 + 29 0.1661748984E+03 -0.1678442404E+04 0.1900019796E+02 + 29 0.1661922559E+03 -0.1678357732E+04 0.1900100881E+02 + 29 0.1662091784E+03 -0.1678351695E+04 0.1900058483E+02 + 29 0.1662044897E+03 -0.1678284128E+04 0.1900127843E+02 + 29 0.1661482265E+03 -0.1678601979E+04 0.1900052525E+02 + 29 0.1661498154E+03 -0.1678680832E+04 0.1899775992E+02 + 29 0.1661718185E+03 -0.1678490742E+04 0.1899935310E+02 + 29 0.1661420788E+03 -0.1678803249E+04 0.1899678765E+02 + 29 0.1662139071E+03 -0.1678247711E+04 0.1900173473E+02 + 29 0.1661630938E+03 -0.1678549022E+04 0.1899989134E+02 + 29 0.1661837396E+03 -0.1678344745E+04 0.1900078273E+02 + 29 0.1661787518E+03 -0.1678316474E+04 0.1900105568E+02 + 29 0.1661722149E+03 -0.1678475041E+04 0.1899943596E+02 + 29 0.1662267687E+03 -0.1678283905E+04 0.1900178680E+02 + 29 0.1661937374E+03 -0.1678401349E+04 0.1900053447E+02 + 29 0.1661271050E+03 -0.1678616589E+04 0.1900068308E+02 + 29 0.1661461021E+03 -0.1678635867E+04 0.1899839851E+02 + 29 0.1662000217E+03 -0.1678342316E+04 0.1899982237E+02 + 29 0.1661795570E+03 -0.1678377008E+04 0.1899999543E+02 + 29 0.1661757353E+03 -0.1678592282E+04 0.1899810793E+02 + 29 0.1661302080E+03 -0.1678778164E+04 0.1899825592E+02 + 29 0.1661541831E+03 -0.1678418757E+04 0.1900090147E+02 + 29 0.1661374690E+03 -0.1678798347E+04 0.1899651921E+02 + 29 0.1662004254E+03 -0.1678311430E+04 0.1900107707E+02 + 29 0.1662280630E+03 -0.1678211383E+04 0.1900159902E+02 + 29 0.1661629648E+03 -0.1678617684E+04 0.1899821280E+02 + 29 0.1661791449E+03 -0.1678244810E+04 0.1900233603E+02 + 29 0.1661300519E+03 -0.1678660849E+04 0.1899801934E+02 + 29 0.1661980094E+03 -0.1678329356E+04 0.1900051923E+02 + 29 0.1661375108E+03 -0.1678633106E+04 0.1899909436E+02 + 29 0.1661678423E+03 -0.1678488938E+04 0.1900061364E+02 + 29 0.1661633535E+03 -0.1678377148E+04 0.1900191276E+02 + 29 0.1661687480E+03 -0.1678419726E+04 0.1899957935E+02 + 29 0.1661851035E+03 -0.1678397093E+04 0.1899939102E+02 + 29 0.1662097295E+03 -0.1678440184E+04 0.1899903319E+02 + 29 0.1662573303E+03 -0.1678222988E+04 0.1900167334E+02 + 29 0.1661914600E+03 -0.1678341097E+04 0.1900009893E+02 + 29 0.1661593570E+03 -0.1678416049E+04 0.1900067147E+02 + 29 0.1661594683E+03 -0.1678524672E+04 0.1900107081E+02 + 29 0.1662020890E+03 -0.1678336396E+04 0.1900040183E+02 + 29 0.1661725080E+03 -0.1678466566E+04 0.1899902880E+02 + 29 0.1662047773E+03 -0.1678287855E+04 0.1900143091E+02 + 29 0.1661710776E+03 -0.1678500071E+04 0.1899939453E+02 + 29 0.1661957562E+03 -0.1678363732E+04 0.1900082220E+02 + 29 0.1661617635E+03 -0.1678481835E+04 0.1900013871E+02 + 29 0.1661475849E+03 -0.1678604318E+04 0.1899875522E+02 + 29 0.1662343496E+03 -0.1678127855E+04 0.1900135653E+02 + 29 0.1661762312E+03 -0.1678454873E+04 0.1899946913E+02 + 29 0.1661900533E+03 -0.1678438617E+04 0.1899851313E+02 + 29 0.1662046101E+03 -0.1678244550E+04 0.1900156623E+02 + 29 0.1661632477E+03 -0.1678376220E+04 0.1900011625E+02 + 29 0.1661189280E+03 -0.1678622887E+04 0.1899876225E+02 + 29 0.1661502690E+03 -0.1678496032E+04 0.1900003984E+02 + 29 0.1661877474E+03 -0.1678319257E+04 0.1900120854E+02 + 29 0.1662107434E+03 -0.1678212776E+04 0.1900119654E+02 + 29 0.1661458059E+03 -0.1678491979E+04 0.1899950676E+02 + 29 0.1661527920E+03 -0.1678669736E+04 0.1899885704E+02 + 29 0.1661333852E+03 -0.1678527761E+04 0.1900056475E+02 + 29 0.1661875758E+03 -0.1678437276E+04 0.1899967821E+02 + 29 0.1661551891E+03 -0.1678485268E+04 0.1899904698E+02 + 29 0.1661845793E+03 -0.1678360650E+04 0.1900159983E+02 + 29 0.1661921316E+03 -0.1678484324E+04 0.1899906690E+02 + 29 0.1661570800E+03 -0.1678525752E+04 0.1899959605E+02 + 29 0.1661957230E+03 -0.1678336247E+04 0.1899994612E+02 + 29 0.1661772663E+03 -0.1678252030E+04 0.1900230100E+02 + 29 0.1661788137E+03 -0.1678447579E+04 0.1899941577E+02 + 29 0.1661357408E+03 -0.1678731435E+04 0.1899801223E+02 + 29 0.1661999612E+03 -0.1678281220E+04 0.1900193322E+02 + 29 0.1661929903E+03 -0.1678440201E+04 0.1899901398E+02 + 29 0.1661753431E+03 -0.1678487126E+04 0.1899971306E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2700000000E+02, Etot,Ep,Ek (eV) = -0.3576804061E+06 -0.3576812097E+06 0.8035768110E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2700000000E+02 0.86344E+02 0.30000E+03 0.22516E+03 0.10000E+03 0.60793E+04 + TOTAL MOMENTUM + 0.56186E+00 -0.52580E+00 0.23848E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.8309876174E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732112E+03 -0.659162E+00 -0.161977E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.659150E+00 0.732093E+03 -0.279069E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.161965E+00 -0.279082E+00 0.732479E+03 + Pressure Internal(Hartree/bohr^3) + -0.4664210285E-02 0.4199414443E-05 0.1031902769E-05 + 0.4199414443E-05 -0.4664089115E-02 0.1777960789E-05 + 0.1031902769E-05 0.1777960789E-05 -0.4666549287E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997963174332275 0.998897166576675 0.005252784493656 1 1 1 + 29 0.164205045167134 0.172312276681214 0.994078851763156 1 1 1 + 29 0.161105408658015 0.996320778934411 0.250256924956203 1 1 1 + 29 0.004595501434157 0.163148515415703 0.256886176878565 1 1 1 + 29 0.994404257840032 0.001503120374826 0.489906120349720 1 1 1 + 29 0.163052111379200 0.162908720284315 0.496936864745979 1 1 1 + 29 0.171196028986125 0.997169473406947 0.742352743987362 1 1 1 + 29 0.003006169345894 0.167682216843122 0.741673869102675 1 1 1 + 29 0.997876013906138 0.328582657854603 0.002322496731727 1 1 1 + 29 0.160105593804099 0.494195431854186 0.008789952466635 1 1 1 + 29 0.172220208465962 0.333838755442829 0.260021976451486 1 1 1 + 29 0.003176203613147 0.504910216111129 0.253249487076137 1 1 1 + 29 0.000985567503115 0.334534052489840 0.507416482282175 1 1 1 + 29 0.163887729173064 0.497464406447465 0.507254224158644 1 1 1 + 29 0.173043805793074 0.334233866998577 0.744973717509813 1 1 1 + 29 0.994554515161856 0.493757424273323 0.750822458434864 1 1 1 + 29 0.998786944212675 0.672405255594138 0.995595283930856 1 1 1 + 29 0.163389588521831 0.829193506640640 0.996866130835433 1 1 1 + 29 0.169462245161909 0.665951898372122 0.258764619027078 1 1 1 + 29 0.996680421773942 0.831879454438002 0.255120945218785 1 1 1 + 29 0.997608828721665 0.664458837903027 0.505372675818943 1 1 1 + 29 0.173074500589546 0.834258600533098 0.497752882034301 1 1 1 + 29 0.160159934345083 0.663804666644989 0.757331777490227 1 1 1 + 29 0.998450644849811 0.837283971070783 0.741929605463820 1 1 1 + 29 0.335958861266091 0.006205831384828 0.004294105921449 1 1 1 + 29 0.504972144188765 0.162134736196554 0.989273185283786 1 1 1 + 29 0.504589169499711 0.994726441336890 0.243139972792759 1 1 1 + 29 0.328040194896957 0.169096846009682 0.256361213292793 1 1 1 + 29 0.335704724753622 0.000426560025333 0.500620788864614 1 1 1 + 29 0.506119700685924 0.170230533268205 0.496041945117939 1 1 1 + 29 0.505211053979775 0.996417115681605 0.741102126905368 1 1 1 + 29 0.335336784201326 0.161221925727836 0.752558539396726 1 1 1 + 29 0.328778667413969 0.326249425181072 0.008809839504975 1 1 1 + 29 0.501004568438556 0.497136889044707 0.005947629781112 1 1 1 + 29 0.503191278351318 0.332393525422496 0.240316476475235 1 1 1 + 29 0.332369032402140 0.501158333200449 0.255399926465987 1 1 1 + 29 0.336710570254646 0.338333710352767 0.495512635392791 1 1 1 + 29 0.495785771676380 0.493587851994528 0.506804361381187 1 1 1 + 29 0.503616648338922 0.337301260409193 0.752437783462850 1 1 1 + 29 0.337422976611570 0.498246373252964 0.757800645142378 1 1 1 + 29 0.338348495588829 0.671109048710455 0.009266664458163 1 1 1 + 29 0.503004875722764 0.833271581441209 0.009284584884084 1 1 1 + 29 0.496241093449038 0.667969795207857 0.254722333830803 1 1 1 + 29 0.335098428459722 0.836213761120785 0.259058461598169 1 1 1 + 29 0.337292193453893 0.662019868621678 0.506349181462239 1 1 1 + 29 0.496832608695583 0.837308660720965 0.495695677153428 1 1 1 + 29 0.495080021519967 0.662217918365801 0.757787931962499 1 1 1 + 29 0.339012702709619 0.834349733402229 0.752708489982247 1 1 1 + 29 0.662179273471003 0.001259507542991 0.991347620297227 1 1 1 + 29 0.833201430781996 0.164802573348968 0.005535099017088 1 1 1 + 29 0.830364759949735 0.003183642668437 0.241469734065690 1 1 1 + 29 0.660478578264871 0.166868420139562 0.247005525468250 1 1 1 + 29 0.669941180136894 0.003243983952871 0.496320010780168 1 1 1 + 29 0.831782789716188 0.167011714120584 0.500764126352296 1 1 1 + 29 0.826860165444610 0.994552181564226 0.746259178355443 1 1 1 + 29 0.667780051903797 0.172230047269551 0.756918467854454 1 1 1 + 29 0.671388256459690 0.329247392825913 0.001649029568498 1 1 1 + 29 0.839442334159563 0.498620239125273 0.005161563189169 1 1 1 + 29 0.826623735316480 0.329004166011654 0.245257535708024 1 1 1 + 29 0.662636213981151 0.503078480692589 0.243710693080715 1 1 1 + 29 0.661576208670598 0.337747616036643 0.509037238865135 1 1 1 + 29 0.836119711141441 0.499184893294374 0.495435993390875 1 1 1 + 29 0.837050474458448 0.338362151392580 0.752523337865798 1 1 1 + 29 0.664766211848580 0.504205514009235 0.741597676627217 1 1 1 + 29 0.671647511912634 0.665988997405998 0.993081429818943 1 1 1 + 29 0.834327092338335 0.834909670213783 0.007296310826991 1 1 1 + 29 0.831840304558502 0.671611406126551 0.248003987705763 1 1 1 + 29 0.662242998982422 0.837839606939168 0.255589672395793 1 1 1 + 29 0.672260393583370 0.662703328616835 0.497417470227118 1 1 1 + 29 0.837964123478103 0.827225358160643 0.499111631982906 1 1 1 + 29 0.831781204157333 0.669932140929618 0.755887250307072 1 1 1 + 29 0.667430181977337 0.837399313729381 0.756922854271878 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002036825667725 -0.001102833423325 0.005252784493656 1 1 1 + 29 0.164205045167133 0.172312276681214 -0.005921148236844 1 1 1 + 29 0.161105408658015 -0.003679221065590 0.250256924956204 1 1 1 + 29 0.004595501434156 0.163148515415703 0.256886176878565 1 1 1 + 29 -0.005595742159969 0.001503120374826 0.489906120349720 1 1 1 + 29 0.163052111379199 0.162908720284315 0.496936864745979 1 1 1 + 29 0.171196028986124 -0.002830526593052 0.742352743987363 1 1 1 + 29 0.003006169345893 0.167682216843122 0.741673869102675 1 1 1 + 29 -0.002123986093862 0.328582657854603 0.002322496731727 1 1 1 + 29 0.160105593804099 0.494195431854186 0.008789952466635 1 1 1 + 29 0.172220208465962 0.333838755442829 0.260021976451486 1 1 1 + 29 0.003176203613147 0.504910216111130 0.253249487076136 1 1 1 + 29 0.000985567503115 0.334534052489840 0.507416482282175 1 1 1 + 29 0.163887729173064 0.497464406447465 0.507254224158644 1 1 1 + 29 0.173043805793074 0.334233866998577 0.744973717509813 1 1 1 + 29 -0.005445484838143 0.493757424273323 0.750822458434864 1 1 1 + 29 -0.001213055787325 0.672405255594138 -0.004404716069144 1 1 1 + 29 0.163389588521832 0.829193506640640 -0.003133869164567 1 1 1 + 29 0.169462245161909 0.665951898372122 0.258764619027079 1 1 1 + 29 -0.003319578226058 0.831879454438002 0.255120945218785 1 1 1 + 29 -0.002391171278334 0.664458837903028 0.505372675818943 1 1 1 + 29 0.173074500589546 0.834258600533098 0.497752882034301 1 1 1 + 29 0.160159934345083 0.663804666644989 0.757331777490227 1 1 1 + 29 -0.001549355150188 0.837283971070783 0.741929605463820 1 1 1 + 29 0.335958861266091 0.006205831384828 0.004294105921449 1 1 1 + 29 0.504972144188765 0.162134736196553 -0.010726814716213 1 1 1 + 29 0.504589169499712 -0.005273558663110 0.243139972792759 1 1 1 + 29 0.328040194896957 0.169096846009682 0.256361213292793 1 1 1 + 29 0.335704724753622 0.000426560025333 0.500620788864614 1 1 1 + 29 0.506119700685923 0.170230533268205 0.496041945117939 1 1 1 + 29 0.505211053979775 -0.003582884318396 0.741102126905368 1 1 1 + 29 0.335336784201326 0.161221925727837 0.752558539396727 1 1 1 + 29 0.328778667413969 0.326249425181072 0.008809839504975 1 1 1 + 29 0.501004568438556 0.497136889044708 0.005947629781112 1 1 1 + 29 0.503191278351318 0.332393525422496 0.240316476475235 1 1 1 + 29 0.332369032402139 0.501158333200450 0.255399926465987 1 1 1 + 29 0.336710570254646 0.338333710352767 0.495512635392791 1 1 1 + 29 0.495785771676381 0.493587851994528 0.506804361381187 1 1 1 + 29 0.503616648338922 0.337301260409193 0.752437783462850 1 1 1 + 29 0.337422976611570 0.498246373252964 0.757800645142378 1 1 1 + 29 0.338348495588829 0.671109048710455 0.009266664458163 1 1 1 + 29 0.503004875722764 0.833271581441208 0.009284584884084 1 1 1 + 29 0.496241093449038 0.667969795207857 0.254722333830803 1 1 1 + 29 0.335098428459721 0.836213761120785 0.259058461598169 1 1 1 + 29 0.337292193453893 0.662019868621678 0.506349181462239 1 1 1 + 29 0.496832608695583 0.837308660720965 0.495695677153427 1 1 1 + 29 0.495080021519967 0.662217918365802 0.757787931962498 1 1 1 + 29 0.339012702709619 0.834349733402230 0.752708489982247 1 1 1 + 29 0.662179273471002 0.001259507542991 -0.008652379702773 1 1 1 + 29 0.833201430781995 0.164802573348968 0.005535099017088 1 1 1 + 29 0.830364759949735 0.003183642668437 0.241469734065690 1 1 1 + 29 0.660478578264871 0.166868420139562 0.247005525468250 1 1 1 + 29 0.669941180136894 0.003243983952871 0.496320010780167 1 1 1 + 29 0.831782789716188 0.167011714120584 0.500764126352296 1 1 1 + 29 0.826860165444610 -0.005447818435774 0.746259178355443 1 1 1 + 29 0.667780051903797 0.172230047269551 0.756918467854453 1 1 1 + 29 0.671388256459690 0.329247392825913 0.001649029568499 1 1 1 + 29 0.839442334159562 0.498620239125273 0.005161563189169 1 1 1 + 29 0.826623735316480 0.329004166011654 0.245257535708024 1 1 1 + 29 0.662636213981151 0.503078480692589 0.243710693080715 1 1 1 + 29 0.661576208670598 0.337747616036643 0.509037238865136 1 1 1 + 29 0.836119711141441 0.499184893294373 0.495435993390875 1 1 1 + 29 0.837050474458448 0.338362151392581 0.752523337865798 1 1 1 + 29 0.664766211848581 0.504205514009235 0.741597676627217 1 1 1 + 29 0.671647511912633 0.665988997405998 -0.006918570181057 1 1 1 + 29 0.834327092338335 0.834909670213782 0.007296310826991 1 1 1 + 29 0.831840304558502 0.671611406126551 0.248003987705763 1 1 1 + 29 0.662242998982422 0.837839606939168 0.255589672395793 1 1 1 + 29 0.672260393583369 0.662703328616835 0.497417470227118 1 1 1 + 29 0.837964123478103 0.827225358160643 0.499111631982905 1 1 1 + 29 0.831781204157332 0.669932140929618 0.755887250307072 1 1 1 + 29 0.667430181977337 0.837399313729380 0.756922854271878 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.259541917377159 -0.125362649882419 0.588319424799915 + 29 0.039505347577728 0.663409815448196 -0.272828360347019 + 29 -0.601123322440458 -0.086855588726583 0.225211381275574 + 29 0.435847684859549 -0.615757029111329 0.451242153246226 + 29 -0.115888433310115 0.308120536293005 -0.620418151016360 + 29 -0.489104160004769 -0.180542795762102 -0.365901702950521 + 29 0.428586639855404 -0.133349985923220 -0.494738759717180 + 29 0.351643953854794 0.363229299907867 -0.460142793293435 + 29 -0.199877891323010 -0.103834845270225 -0.180942875555907 + 29 -0.442380482174264 -0.345204768395469 0.396717172931875 + 29 0.801560588652028 0.003132649491777 0.206418506238960 + 29 0.288523933478389 0.376250187844363 0.012963348091190 + 29 0.134289212169430 0.197064469561654 0.696775576218907 + 29 -0.280800332985174 -0.406586280766770 0.037754825000530 + 29 0.229664702172523 0.164933260134346 -0.245325650355121 + 29 -0.518848653096840 -0.600784794187376 -0.232862840319575 + 29 0.027068999554103 0.448946461784848 -0.345532829543675 + 29 -0.366151078178687 -0.456824169804827 -0.227814158811518 + 29 0.140061604397464 -0.165859092853985 0.280927710689833 + 29 -0.427640540532064 0.083798225183568 0.155571760881048 + 29 -0.312139402632088 -0.073488260931825 0.052497349931415 + 29 0.475437113583411 0.283320235325288 -0.350336151199386 + 29 -0.591821277375650 0.045837953601755 0.300417972857279 + 29 -0.218096471405193 -0.010217815619143 -0.283092860685320 + 29 0.314226181314660 0.532246860074458 0.035409510631489 + 29 0.547478051227331 -0.446640114682095 -0.420995033620565 + 29 0.484912182627504 -0.857967307081714 -0.454056709659758 + 29 -0.534988920341638 0.492204665963644 0.107675158629149 + 29 -0.044930847239469 -0.315633847260890 0.209073750054925 + 29 0.552034832150433 0.233757407169284 -0.261057757543561 + 29 0.302945400064941 -0.364735173400865 -0.224792293624354 + 29 -0.063669731405823 -0.505270873540523 0.414062891833314 + 29 -0.524610605352949 -0.499113760910162 0.464446348300405 + 29 0.106087338306764 -0.202241433374277 0.215330175300282 + 29 0.295978538532192 0.026814477319756 -0.370416658893274 + 29 -0.093928598147996 0.062331104032531 0.366533222477490 + 29 0.034469314190367 0.640402946104097 -0.451929762406780 + 29 -0.424160330109043 -0.687470893619542 0.565161412874883 + 29 0.469686161049352 0.484516080677478 -0.376976380402005 + 29 0.611202929184183 -0.057123146195401 -0.243735213980167 + 29 0.594895050882258 0.331405472009178 0.253107159125015 + 29 0.219916245960232 0.129665497929026 0.577837597961483 + 29 -0.506051136122187 0.196518076414844 -0.072666807358659 + 29 0.288377181705242 0.103056043634475 0.608852019764791 + 29 0.416346504091088 -0.271964158590363 -0.099212753456751 + 29 -0.519827234864916 0.516247046492852 -0.473618900657497 + 29 -0.594413663432211 -0.472288014711270 0.241946287240800 + 29 0.319114932922087 0.141569056139240 -0.140218770909744 + 29 -0.526594445982501 0.105096901456411 -0.429625933928488 + 29 -0.193014227520463 0.078866659484406 0.531090627778786 + 29 0.082103616553535 0.194102948512273 -0.479347959847505 + 29 -0.445287867314801 0.122782332037090 -0.086448694724442 + 29 0.122928672847954 0.205966880383868 -0.117454723990720 + 29 0.098900447194378 -0.289440561794737 0.006426982241281 + 29 -0.622253869178555 -0.572115256213687 -0.167188690599295 + 29 -0.263200921038090 0.334801278978908 0.617669069700256 + 29 0.260531593672425 -0.628761531149958 0.298575219521212 + 29 0.425993960517365 -0.215540465282740 0.013608689899948 + 29 -0.510132174216560 -0.304070783317027 -0.632519245614900 + 29 -0.372398280922452 0.198172504607857 -0.355472862000238 + 29 -0.674114081602278 0.199655196422217 0.616613002590809 + 29 0.310301915103868 0.051120951948245 0.090949659785713 + 29 0.563437057188485 0.537217718193305 0.083578686792478 + 29 -0.372683417822017 0.208470283648680 -0.645382648076275 + 29 0.472903386715129 -0.039188996520066 -0.448508274579013 + 29 0.248956157789826 -0.115645528938648 0.342030103091566 + 29 -0.041404230629670 0.513355632820641 0.043130539248335 + 29 -0.649010842603356 0.523783978257176 0.163036698831146 + 29 0.639174969532282 -0.400561225720606 -0.120183856910275 + 29 0.683913178298547 -0.539077571111976 -0.012723667920784 + 29 -0.229453801871549 0.274690680678031 0.247791175453238 + 29 0.212602852837809 0.709649203457890 0.597513584899538 + Velocity (bohr/fs) + 29 -0.000519431508932 -0.000294205415215 0.000178681867827 + 29 -0.002306360005125 0.001787387400558 -0.002057083686255 + 29 -0.001919284436941 -0.002647911691769 -0.000942755737807 + 29 0.001940005933074 -0.000100652160015 0.001849051151159 + 29 -0.004045842402274 -0.000181187656465 -0.002752488979476 + 29 -0.000773211234937 -0.002199239639398 -0.000117383986655 + 29 0.001747361070890 -0.001752400540444 -0.002056556434861 + 29 0.000912562145059 -0.000841419939061 -0.002537671396406 + 29 -0.000745223899905 -0.003525675954432 0.002121380841162 + 29 -0.003426887848032 -0.003157143341412 0.003039664395979 + 29 0.000999929417611 0.000388746369666 0.004609690202305 + 29 0.001273759216142 0.002280346035749 0.001682643529095 + 29 0.000175714314578 0.000138773367134 0.000878577704855 + 29 -0.001127026518736 -0.000310048747622 0.003838461666366 + 29 0.004333635514572 0.000124061477431 -0.001732941457839 + 29 -0.002269623600250 -0.002504002894498 0.001466953328038 + 29 -0.001077870246337 0.002743935618809 -0.000932302358720 + 29 -0.001031611155707 -0.001393512602711 -0.000680287829424 + 29 0.001685394515656 0.000164119052568 0.003574507486636 + 29 -0.000886615081907 -0.001598045047119 0.002189947804416 + 29 -0.000553324929110 -0.001481136947309 0.002684755904229 + 29 0.003139181253215 -0.000515474158441 0.000213412096266 + 29 -0.002725401912303 -0.002545676213443 0.002676050053058 + 29 -0.000357202486898 0.003407125683508 -0.003313786928071 + 29 0.000778066460802 0.002740745208945 0.002250435023517 + 29 0.001628527761100 -0.001804990871478 -0.003970284102458 + 29 0.001599734068606 -0.000538821812282 -0.001833022659636 + 29 -0.001901858495553 -0.000227481080719 0.003025773111895 + 29 0.002172250944571 0.001854022265089 -0.000641920684503 + 29 0.002559184387343 0.001866712606631 -0.001126703994787 + 29 0.002941632311714 -0.001461874738105 -0.003963124495262 + 29 0.001992671234328 -0.002219571636877 -0.000505088029032 + 29 -0.001372556116985 -0.003622323895403 0.002723597662258 + 29 0.000388048330201 -0.001618116079292 0.002349210820161 + 29 0.001328850856936 -0.000874061942894 -0.003820433568590 + 29 -0.000346178403006 0.000719706827392 0.001375054817904 + 29 0.002594253637349 0.001253173355026 -0.000484109261285 + 29 -0.001610164139527 -0.002284603455660 0.001145114713494 + 29 0.000832899560872 0.001119467323769 0.003040792981376 + 29 0.000645767642461 -0.001198464439024 0.005393678587533 + 29 0.001472292547985 0.002175527480718 0.003927723658879 + 29 0.001494175888273 -0.000608563712957 0.002548294411793 + 29 -0.000817365723073 0.000171515733975 0.002868409735693 + 29 0.000067457667384 0.001980112437144 0.002308716646368 + 29 0.001436380132320 -0.002708282457660 0.003902186170921 + 29 -0.000247363870285 0.000966784968911 -0.000195503372022 + 29 -0.001375416309282 -0.001463651928381 0.003089813253177 + 29 0.003288440902287 0.000122695113933 0.002118090649224 + 29 -0.001403834597169 0.000602499199213 -0.002866327507175 + 29 0.000785656337719 -0.001932234638810 0.000699854346498 + 29 -0.002943881297290 0.001722524857422 -0.002655326197815 + 29 -0.003254829024113 -0.000385743612169 -0.001139340279785 + 29 0.002253320301670 0.001769507455329 -0.001506704255856 + 29 -0.001786756241244 0.001555543897153 0.000411921197928 + 29 -0.002586649780760 -0.001950301129542 -0.001290817514125 + 29 0.002093632264626 0.003176989298730 0.001207486039170 + 29 0.002771598245446 -0.000629261950928 -0.000479561934681 + 29 0.003151833724162 -0.000150355719296 0.002652703364682 + 29 -0.003211122287784 -0.002223683844825 0.000220456201738 + 29 -0.001774511373356 0.001707203514218 -0.001931145397858 + 29 -0.001206823092807 0.002745016440990 0.002264596445944 + 29 0.000957192852939 -0.000899662871666 -0.002963479429320 + 29 0.000585416156556 0.001824616878727 0.001031773802486 + 29 0.000105611845967 0.002519429137270 -0.001758088890528 + 29 0.002061400276402 -0.000353471390131 -0.001828868666144 + 29 -0.000247263760336 0.001790344173563 0.002611200349047 + 29 -0.001072576753885 0.001898054413523 -0.001324384900824 + 29 -0.000832213740086 0.001460691375636 0.002367447159621 + 29 0.001675796853657 -0.001455692265437 -0.000827337116091 + 29 0.000885794489966 -0.002626552255308 -0.000505698979686 + 29 -0.000345968058599 0.001463619415459 0.002228032639933 + 29 -0.000363239575236 0.000286580766800 0.001161146981370 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459071E+06 + 29 0.1661387393E+03 -0.1678682304E+04 0.1899958998E+02 + 29 0.1661776007E+03 -0.1678485977E+04 0.1900001479E+02 + 29 0.1661750384E+03 -0.1678442892E+04 0.1900025780E+02 + 29 0.1661922452E+03 -0.1678320058E+04 0.1900080055E+02 + 29 0.1662088885E+03 -0.1678286555E+04 0.1900013787E+02 + 29 0.1662063408E+03 -0.1678306789E+04 0.1900155855E+02 + 29 0.1661477860E+03 -0.1678575962E+04 0.1900040946E+02 + 29 0.1661502099E+03 -0.1678692271E+04 0.1899781979E+02 + 29 0.1661739470E+03 -0.1678562391E+04 0.1899985893E+02 + 29 0.1661404740E+03 -0.1678683404E+04 0.1899569530E+02 + 29 0.1662137911E+03 -0.1678180252E+04 0.1900121824E+02 + 29 0.1661645034E+03 -0.1678568755E+04 0.1900010041E+02 + 29 0.1661845344E+03 -0.1678364756E+04 0.1900103047E+02 + 29 0.1661800685E+03 -0.1678340774E+04 0.1900133237E+02 + 29 0.1661730308E+03 -0.1678484414E+04 0.1899943392E+02 + 29 0.1662270434E+03 -0.1678225557E+04 0.1900141209E+02 + 29 0.1661949548E+03 -0.1678404430E+04 0.1900065059E+02 + 29 0.1661274884E+03 -0.1678648946E+04 0.1900102276E+02 + 29 0.1661464922E+03 -0.1678654447E+04 0.1899857477E+02 + 29 0.1662019538E+03 -0.1678402078E+04 0.1900036016E+02 + 29 0.1661813176E+03 -0.1678435996E+04 0.1900055191E+02 + 29 0.1661767126E+03 -0.1678598604E+04 0.1899816896E+02 + 29 0.1661297532E+03 -0.1678725048E+04 0.1899778255E+02 + 29 0.1661547322E+03 -0.1678442691E+04 0.1900118068E+02 + 29 0.1661379296E+03 -0.1678802478E+04 0.1899637057E+02 + 29 0.1661999110E+03 -0.1678201601E+04 0.1900021898E+02 + 29 0.1662280371E+03 -0.1678121030E+04 0.1900090615E+02 + 29 0.1661640864E+03 -0.1678616854E+04 0.1899806438E+02 + 29 0.1661818832E+03 -0.1678350773E+04 0.1900326358E+02 + 29 0.1661297189E+03 -0.1678637779E+04 0.1899775896E+02 + 29 0.1661980391E+03 -0.1678273724E+04 0.1900008519E+02 + 29 0.1661380033E+03 -0.1678659420E+04 0.1899927645E+02 + 29 0.1661659377E+03 -0.1678359444E+04 0.1899954921E+02 + 29 0.1661654528E+03 -0.1678432651E+04 0.1900240199E+02 + 29 0.1661695630E+03 -0.1678422244E+04 0.1899950991E+02 + 29 0.1661871308E+03 -0.1678479616E+04 0.1899998710E+02 + 29 0.1662113071E+03 -0.1678432888E+04 0.1899887899E+02 + 29 0.1662573758E+03 -0.1678125169E+04 0.1900091075E+02 + 29 0.1661927421E+03 -0.1678374400E+04 0.1900024813E+02 + 29 0.1661604105E+03 -0.1678446307E+04 0.1900081163E+02 + 29 0.1661586546E+03 -0.1678449334E+04 0.1900050592E+02 + 29 0.1662031139E+03 -0.1678340521E+04 0.1900038493E+02 + 29 0.1661739419E+03 -0.1678515722E+04 0.1899938803E+02 + 29 0.1662057868E+03 -0.1678275348E+04 0.1900140598E+02 + 29 0.1661715923E+03 -0.1678503948E+04 0.1899939526E+02 + 29 0.1661968681E+03 -0.1678369494E+04 0.1900086327E+02 + 29 0.1661614207E+03 -0.1678417824E+04 0.1899962383E+02 + 29 0.1661481285E+03 -0.1678649902E+04 0.1899904379E+02 + 29 0.1662359307E+03 -0.1678105371E+04 0.1900122227E+02 + 29 0.1661786116E+03 -0.1678526483E+04 0.1900004953E+02 + 29 0.1661909564E+03 -0.1678431284E+04 0.1899850539E+02 + 29 0.1662064738E+03 -0.1678258364E+04 0.1900171272E+02 + 29 0.1661653899E+03 -0.1678432775E+04 0.1900055288E+02 + 29 0.1661209831E+03 -0.1678750097E+04 0.1899978145E+02 + 29 0.1661494417E+03 -0.1678413144E+04 0.1899946763E+02 + 29 0.1661887652E+03 -0.1678308396E+04 0.1900117087E+02 + 29 0.1662121999E+03 -0.1678213730E+04 0.1900124065E+02 + 29 0.1661457693E+03 -0.1678490893E+04 0.1899956450E+02 + 29 0.1661520571E+03 -0.1678595679E+04 0.1899827291E+02 + 29 0.1661337922E+03 -0.1678539540E+04 0.1900073095E+02 + 29 0.1661868456E+03 -0.1678340238E+04 0.1899892400E+02 + 29 0.1661569671E+03 -0.1678580495E+04 0.1899977943E+02 + 29 0.1661851349E+03 -0.1678350646E+04 0.1900164203E+02 + 29 0.1661928457E+03 -0.1678466616E+04 0.1899888771E+02 + 29 0.1661577434E+03 -0.1678517782E+04 0.1899960921E+02 + 29 0.1661975236E+03 -0.1678385982E+04 0.1900042108E+02 + 29 0.1661788207E+03 -0.1678285150E+04 0.1900277207E+02 + 29 0.1661792040E+03 -0.1678415127E+04 0.1899919480E+02 + 29 0.1661357767E+03 -0.1678712294E+04 0.1899784052E+02 + 29 0.1662004669E+03 -0.1678231979E+04 0.1900170103E+02 + 29 0.1661946808E+03 -0.1678486523E+04 0.1899941642E+02 + 29 0.1661764134E+03 -0.1678484834E+04 0.1899967946E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2800000000E+02, Etot,Ep,Ek (eV) = -0.3576802643E+06 -0.3576811563E+06 0.8919983050E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2800000000E+02 0.95845E+02 0.30000E+03 0.22054E+03 0.10000E+03 0.61751E+04 + TOTAL MOMENTUM + 0.61054E+00 -0.57134E+00 0.25925E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9149431681E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731947E+03 -0.689447E+00 -0.154430E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.689442E+00 0.731931E+03 -0.273595E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.154445E+00 -0.273598E+00 0.732341E+03 + Pressure Internal(Hartree/bohr^3) + -0.4663157228E-02 0.4392378244E-05 0.9839062351E-06 + 0.4392378244E-05 -0.4663055717E-02 0.1743056474E-05 + 0.9839062351E-06 0.1743056474E-05 -0.4665665137E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997938635168568 0.998883116387689 0.005260215492435 1 1 1 + 29 0.164087758043326 0.172398322134300 0.993925165234382 1 1 1 + 29 0.161012236263025 0.996187046528230 0.250182819473117 1 1 1 + 29 0.004690880085234 0.163147711919956 0.257022161726153 1 1 1 + 29 0.994199805590017 0.001491774794816 0.489703156209999 1 1 1 + 29 0.163016301148494 0.162798405542004 0.496931767153926 1 1 1 + 29 0.171281684718440 0.997081498845391 0.742201423695899 1 1 1 + 29 0.003050010008703 0.167636989877175 0.741485572780835 1 1 1 + 29 0.997839602432203 0.328404511538940 0.002485832874491 1 1 1 + 29 0.159934825218017 0.494037669429760 0.009017115859633 1 1 1 + 29 0.172265337544597 0.333858456241131 0.260370615320391 1 1 1 + 29 0.003238810369146 0.505023278080376 0.253377402250524 1 1 1 + 29 0.000993543774926 0.334539715914074 0.507476039277940 1 1 1 + 29 0.163832512791948 0.497451517692930 0.507545939640576 1 1 1 + 29 0.173262063877085 0.334239008566144 0.744844410278659 1 1 1 + 29 0.994442993684192 0.493634584359209 0.750936536146508 1 1 1 + 29 0.998732070294484 0.672541329342662 0.995527956626122 1 1 1 + 29 0.163339809394784 0.829126000413019 0.996816748166304 1 1 1 + 29 0.169546773332633 0.665961383848686 0.259033698309131 1 1 1 + 29 0.996638428586656 0.831797793497441 0.255285971964991 1 1 1 + 29 0.997582937565267 0.664384207328128 0.505576438464594 1 1 1 + 29 0.173230441641499 0.834230468542790 0.497772795233534 1 1 1 + 29 0.160025799316972 0.663675193780179 0.757532278853154 1 1 1 + 29 0.998434046599644 0.837456899863897 0.741680390004145 1 1 1 + 29 0.335996139894794 0.006341161155624 0.004464995379585 1 1 1 + 29 0.505050940191989 0.162046282829572 0.988975455173585 1 1 1 + 29 0.504666941900743 0.994705100307034 0.243005237234135 1 1 1 + 29 0.327947444434330 0.169081865368859 0.256590349344521 1 1 1 + 29 0.335815245891698 0.000522827835555 0.500569746424503 1 1 1 + 29 0.506245680854129 0.170323605685794 0.495958938144744 1 1 1 + 29 0.505358177964789 0.996345497632678 0.740802885009667 1 1 1 + 29 0.335438325477911 0.161112848707039 0.752515761334502 1 1 1 + 29 0.328712698095791 0.326069137787129 0.009012239913297 1 1 1 + 29 0.501023514360229 0.497056208705233 0.006124150220721 1 1 1 + 29 0.503256628037213 0.332348993309866 0.240029619985178 1 1 1 + 29 0.332352125745700 0.501194411285986 0.255500727598575 1 1 1 + 29 0.336841946451615 0.338392813722657 0.495480531360954 1 1 1 + 29 0.495707045572567 0.493476748884244 0.506885581750309 1 1 1 + 29 0.503655622497758 0.337354669686430 0.752673142765930 1 1 1 + 29 0.337451467864929 0.498185969446139 0.758213665015179 1 1 1 + 29 0.338419033785293 0.671217106188019 0.009562915507971 1 1 1 + 29 0.503079144556436 0.833239800399426 0.009472455926861 1 1 1 + 29 0.496203161508882 0.667977123604249 0.254941384736742 1 1 1 + 29 0.335099835641063 0.836313500134540 0.259227775404512 1 1 1 + 29 0.337362157389998 0.661884366925612 0.506647182174246 1 1 1 + 29 0.496823691544821 0.837354102058709 0.495685763703573 1 1 1 + 29 0.495014394886415 0.662146961747551 0.758020534081712 1 1 1 + 29 0.339177308714640 0.834354968921033 0.752871148858827 1 1 1 + 29 0.662111731131250 0.001289340353685 0.991133992992561 1 1 1 + 29 0.833242639145376 0.164703992069172 0.005582791710442 1 1 1 + 29 0.830214831086356 0.003269676964200 0.241272685394274 1 1 1 + 29 0.660316559242283 0.166847991771322 0.246919726569570 1 1 1 + 29 0.670054641227704 0.003332318960680 0.496206580082966 1 1 1 + 29 0.831691449150158 0.167092655862724 0.500795406648251 1 1 1 + 29 0.826733282545692 0.994457232853292 0.746162698203537 1 1 1 + 29 0.667888109698221 0.172388889261465 0.757003884354749 1 1 1 + 29 0.671527050316462 0.329219861675689 0.001609404637477 1 1 1 + 29 0.839599262638894 0.498614117193976 0.005363294239985 1 1 1 + 29 0.826464386856365 0.328893474346472 0.245280942875919 1 1 1 + 29 0.662548788150829 0.503163709235443 0.243567456894453 1 1 1 + 29 0.661519692416939 0.337885486703059 0.509203113722458 1 1 1 + 29 0.836166105006327 0.499138892485001 0.495209515929845 1 1 1 + 29 0.837076237629460 0.338450967497621 0.752600980919005 1 1 1 + 29 0.664774174334060 0.504331878110066 0.741470649132375 1 1 1 + 29 0.671748790443531 0.665971338218318 0.992946952223983 1 1 1 + 29 0.834312807897160 0.835001309827311 0.007491440867374 1 1 1 + 29 0.831786177701608 0.671704114769112 0.247902748426357 1 1 1 + 29 0.662205312764852 0.837910053495265 0.255768128792831 1 1 1 + 29 0.672340946949242 0.662632274587605 0.497355768738268 1 1 1 + 29 0.838004284163201 0.827095869598374 0.499073281095846 1 1 1 + 29 0.831765255242224 0.670004476737068 0.756054208688072 1 1 1 + 29 0.667410267651950 0.837408894010001 0.757004955592082 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002061364831432 -0.001116883612311 0.005260215492436 1 1 1 + 29 0.164087758043326 0.172398322134300 -0.006074834765618 1 1 1 + 29 0.161012236263025 -0.003812953471771 0.250182819473117 1 1 1 + 29 0.004690880085234 0.163147711919956 0.257022161726153 1 1 1 + 29 -0.005800194409984 0.001491774794816 0.489703156209999 1 1 1 + 29 0.163016301148493 0.162798405542004 0.496931767153926 1 1 1 + 29 0.171281684718440 -0.002918501154608 0.742201423695900 1 1 1 + 29 0.003050010008703 0.167636989877175 0.741485572780835 1 1 1 + 29 -0.002160397567798 0.328404511538940 0.002485832874491 1 1 1 + 29 0.159934825218017 0.494037669429760 0.009017115859633 1 1 1 + 29 0.172265337544596 0.333858456241131 0.260370615320392 1 1 1 + 29 0.003238810369146 0.505023278080376 0.253377402250523 1 1 1 + 29 0.000993543774926 0.334539715914074 0.507476039277940 1 1 1 + 29 0.163832512791948 0.497451517692930 0.507545939640576 1 1 1 + 29 0.173262063877085 0.334239008566144 0.744844410278658 1 1 1 + 29 -0.005557006315807 0.493634584359209 0.750936536146508 1 1 1 + 29 -0.001267929705516 0.672541329342662 -0.004472043373877 1 1 1 + 29 0.163339809394784 0.829126000413020 -0.003183251833696 1 1 1 + 29 0.169546773332633 0.665961383848686 0.259033698309132 1 1 1 + 29 -0.003361571413344 0.831797793497441 0.255285971964991 1 1 1 + 29 -0.002417062434733 0.664384207328128 0.505576438464593 1 1 1 + 29 0.173230441641499 0.834230468542791 0.497772795233534 1 1 1 + 29 0.160025799316972 0.663675193780179 0.757532278853155 1 1 1 + 29 -0.001565953400355 0.837456899863897 0.741680390004145 1 1 1 + 29 0.335996139894794 0.006341161155623 0.004464995379585 1 1 1 + 29 0.505050940191990 0.162046282829571 -0.011024544826415 1 1 1 + 29 0.504666941900744 -0.005294899692967 0.243005237234135 1 1 1 + 29 0.327947444434330 0.169081865368859 0.256590349344521 1 1 1 + 29 0.335815245891698 0.000522827835556 0.500569746424503 1 1 1 + 29 0.506245680854128 0.170323605685793 0.495958938144745 1 1 1 + 29 0.505358177964790 -0.003654502367322 0.740802885009667 1 1 1 + 29 0.335438325477911 0.161112848707039 0.752515761334503 1 1 1 + 29 0.328712698095791 0.326069137787129 0.009012239913297 1 1 1 + 29 0.501023514360230 0.497056208705233 0.006124150220721 1 1 1 + 29 0.503256628037213 0.332348993309866 0.240029619985178 1 1 1 + 29 0.332352125745700 0.501194411285986 0.255500727598574 1 1 1 + 29 0.336841946451614 0.338392813722656 0.495480531360954 1 1 1 + 29 0.495707045572568 0.493476748884244 0.506885581750309 1 1 1 + 29 0.503655622497757 0.337354669686430 0.752673142765930 1 1 1 + 29 0.337451467864929 0.498185969446139 0.758213665015178 1 1 1 + 29 0.338419033785293 0.671217106188019 0.009562915507971 1 1 1 + 29 0.503079144556436 0.833239800399426 0.009472455926861 1 1 1 + 29 0.496203161508883 0.667977123604249 0.254941384736742 1 1 1 + 29 0.335099835641063 0.836313500134540 0.259227775404512 1 1 1 + 29 0.337362157389998 0.661884366925611 0.506647182174247 1 1 1 + 29 0.496823691544821 0.837354102058710 0.495685763703573 1 1 1 + 29 0.495014394886415 0.662146961747551 0.758020534081711 1 1 1 + 29 0.339177308714640 0.834354968921033 0.752871148858827 1 1 1 + 29 0.662111731131250 0.001289340353685 -0.008866007007438 1 1 1 + 29 0.833242639145376 0.164703992069171 0.005582791710442 1 1 1 + 29 0.830214831086356 0.003269676964200 0.241272685394275 1 1 1 + 29 0.660316559242283 0.166847991771322 0.246919726569570 1 1 1 + 29 0.670054641227705 0.003332318960680 0.496206580082966 1 1 1 + 29 0.831691449150158 0.167092655862724 0.500795406648252 1 1 1 + 29 0.826733282545692 -0.005542767146708 0.746162698203537 1 1 1 + 29 0.667888109698221 0.172388889261465 0.757003884354749 1 1 1 + 29 0.671527050316462 0.329219861675688 0.001609404637477 1 1 1 + 29 0.839599262638894 0.498614117193976 0.005363294239985 1 1 1 + 29 0.826464386856365 0.328893474346472 0.245280942875919 1 1 1 + 29 0.662548788150829 0.503163709235442 0.243567456894454 1 1 1 + 29 0.661519692416939 0.337885486703059 0.509203113722459 1 1 1 + 29 0.836166105006327 0.499138892485000 0.495209515929845 1 1 1 + 29 0.837076237629460 0.338450967497622 0.752600980919006 1 1 1 + 29 0.664774174334060 0.504331878110066 0.741470649132375 1 1 1 + 29 0.671748790443530 0.665971338218318 -0.007053047776017 1 1 1 + 29 0.834312807897160 0.835001309827310 0.007491440867374 1 1 1 + 29 0.831786177701608 0.671704114769112 0.247902748426357 1 1 1 + 29 0.662205312764853 0.837910053495265 0.255768128792830 1 1 1 + 29 0.672340946949242 0.662632274587605 0.497355768738268 1 1 1 + 29 0.838004284163200 0.827095869598373 0.499073281095846 1 1 1 + 29 0.831765255242224 0.670004476737068 0.756054208688072 1 1 1 + 29 0.667410267651950 0.837408894010000 0.757004955592082 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.262185981894990 -0.124460349839067 0.588993438035361 + 29 0.030349786591853 0.673748112120144 -0.277951896998803 + 29 -0.606568945236576 -0.092622956310980 0.220098501728372 + 29 0.445428297623342 -0.615539649088944 0.457296584759848 + 29 -0.121659741785984 0.305063478882428 -0.625202734888373 + 29 -0.491241363030674 -0.181080766446718 -0.369625621310887 + 29 0.429774850059931 -0.137541035331020 -0.502271676211281 + 29 0.356814508707022 0.362684222809650 -0.466455954765194 + 29 -0.197576039733462 -0.112705901438874 -0.176524718786787 + 29 -0.450109426751690 -0.349733643665343 0.402258296571912 + 29 0.805835158383360 0.002984695904090 0.215165482916459 + 29 0.289825079079562 0.379394522707723 0.013466779385606 + 29 0.135080747293446 0.199761805120457 0.697465484391583 + 29 -0.287610725235374 -0.409857344552380 0.043672473970570 + 29 0.241530969876556 0.171751039988933 -0.252087700839680 + 29 -0.527158573213905 -0.606618573597884 -0.233051656883971 + 29 0.026388154651956 0.454086142628264 -0.349859179010306 + 29 -0.369314527642329 -0.462152218453496 -0.229670853088691 + 29 0.142748643747804 -0.164913702411476 0.287440977883835 + 29 -0.434688058473114 0.080589209476316 0.162822851930476 + 29 -0.313890213253601 -0.076957197608199 0.055150926918468 + 29 0.481147900102795 0.282465464319816 -0.357453245475399 + 29 -0.601885261570702 0.041403922627585 0.303320788215896 + 29 -0.221372221492552 -0.000110383935232 -0.294598804253674 + 29 0.317888079641232 0.539482745932265 0.041177464654859 + 29 0.552182748467548 -0.451933107015046 -0.428599077211349 + 29 0.490462341278785 -0.863096760415967 -0.462304477029656 + 29 -0.538294557478056 0.492557128248108 0.115990696253269 + 29 -0.041097689731022 -0.307828330687571 0.207873189593290 + 29 0.557476514514359 0.235595101468551 -0.268660735347166 + 29 0.308686231054479 -0.374876354774497 -0.235276816786285 + 29 -0.059282912051282 -0.512514420570259 0.414102543863288 + 29 -0.526080809718429 -0.506083935346869 0.467866814209685 + 29 0.108477331743131 -0.211948859786248 0.221563247571325 + 29 0.300884706526802 0.027526200826032 -0.383541057280786 + 29 -0.092675965105379 0.066679312610660 0.370512748478982 + 29 0.037670066977865 0.646511071439044 -0.457506011771180 + 29 -0.431309850552785 -0.697772668804576 0.565721491146737 + 29 0.471242358313188 0.487400353825667 -0.370961749119105 + 29 0.614010586501249 -0.059927315745196 -0.237069503955702 + 29 0.600053124896247 0.337075040710164 0.258988258188462 + 29 0.223512804389493 0.129087415433738 0.583062883927562 + 29 -0.508075558612407 0.196472472863351 -0.069764120548697 + 29 0.285025341417192 0.109200245618073 0.616500337092298 + 29 0.421468731340090 -0.280244183163421 -0.097067484452878 + 29 -0.522449811758520 0.522515005842465 -0.474734257440161 + 29 -0.600615623166122 -0.474251454101244 0.245360162673353 + 29 0.327683892099965 0.139232371477943 -0.137157502923040 + 29 -0.532575142087115 0.108287157176552 -0.436462613636188 + 29 -0.191665112730119 0.072871836594813 0.536496781103805 + 29 0.072584024185534 0.196216901927257 -0.488717270307665 + 29 -0.457843138914785 0.121420677919318 -0.082048448861997 + 29 0.130727977330385 0.210401154792300 -0.121494060386127 + 29 0.093669433413557 -0.288271063575501 0.009366394019781 + 29 -0.629923329054554 -0.579806906532047 -0.168835237957611 + 29 -0.260382752766566 0.344357119259438 0.627005561206700 + 29 0.266776797183854 -0.635172297783550 0.296448861903141 + 29 0.433154604188641 -0.215400079272616 0.013539533769362 + 29 -0.516006124939864 -0.308515101430740 -0.634160470870800 + 29 -0.381282168086434 0.204915411930871 -0.363119737128876 + 29 -0.677703348370212 0.203994415370594 0.625367228925769 + 29 0.316263814601053 0.048949096467983 0.084080896047211 + 29 0.565434767968390 0.543119666168659 0.086144582204205 + 29 -0.374218728072102 0.215486322802656 -0.652959168287141 + 29 0.481208787399738 -0.040686223442441 -0.456695788326046 + 29 0.251072905167706 -0.114415337262636 0.353019173975896 + 29 -0.044107949576628 0.523442957609053 0.038912732294660 + 29 -0.654580664720895 0.530778841728518 0.169468074196375 + 29 0.644204148626307 -0.404202640159519 -0.122455120096723 + 29 0.693225225123349 -0.545049630749550 -0.015708858105121 + 29 -0.234435895886425 0.278615121976809 0.256047796750212 + 29 0.211833584016686 0.717962485046522 0.605351073797185 + Velocity (bohr/fs) + 29 -0.000486373066006 -0.000282319128120 0.000017950181158 + 29 -0.002516780167192 0.001742206244711 -0.002152992799378 + 29 -0.001904917700529 -0.002850623785385 -0.001091149011962 + 29 0.001976294711534 0.000074925245570 0.001873373277875 + 29 -0.004361064651881 -0.000288679997076 -0.002804684761397 + 29 -0.000693508565864 -0.002335787359244 -0.000017465446201 + 29 0.001770377227892 -0.001863787911046 -0.002085626805644 + 29 0.000885638203624 -0.001023028851601 -0.002618994408964 + 29 -0.000750343603251 -0.003798943632680 0.002358813767059 + 29 -0.003590412451144 -0.003326850869940 0.003183613797064 + 29 0.000846024774968 0.000421535461234 0.004946251684097 + 29 0.001297626633027 0.002364947542881 0.001824574503788 + 29 0.000150628868224 0.000091407067096 0.000746057342815 + 29 -0.001139659585282 -0.000214722674732 0.004159072395798 + 29 0.004638836719338 0.000084421865190 -0.001808735183590 + 29 -0.002309833155385 -0.002540375158568 0.001663879289575 + 29 -0.001179324448032 0.002846669423502 -0.000909045741105 + 29 -0.001010966391628 -0.001376776679959 -0.000670791874884 + 29 0.001789188282997 0.000227859394198 0.003799346286322 + 29 -0.000834409771623 -0.001761203363806 0.002332160546262 + 29 -0.000507592900518 -0.001587034096644 0.002901414196231 + 29 0.003268167425022 -0.000644854802488 0.000337859140807 + 29 -0.002783019904828 -0.002779447861742 0.002817697273442 + 29 -0.000322391399651 0.003704073320802 -0.003514625467814 + 29 0.000750909011968 0.002817951344346 0.002434086545668 + 29 0.001605122553167 -0.001826984589120 -0.004187342548175 + 29 0.001592435945400 -0.000327924410074 -0.001854784211022 + 29 -0.001906099608156 -0.000394605955086 0.003254632136701 + 29 0.002373464580045 0.002108089739292 -0.000759985768720 + 29 0.002614993711787 0.001958304671947 -0.001145100713686 + 29 0.003105124389094 -0.001477913743613 -0.004237867428167 + 29 0.002183842011615 -0.002259665970478 -0.000672841944693 + 29 -0.001334287755290 -0.003785922597779 0.002820185343954 + 29 0.000389575900038 -0.001696411382789 0.002487494601075 + 29 0.001354723517818 -0.000957977980678 -0.004038814935418 + 29 -0.000348260952390 0.000762795576284 0.001383950457373 + 29 0.002808380354228 0.001169195886560 -0.000389955098533 + 29 -0.001621717945680 -0.002275333901365 0.001075123627779 + 29 0.000764271989311 0.001071047142934 0.003416386752051 + 29 0.000518362916308 -0.001284852219594 0.005933284918755 + 29 0.001421078677718 0.002264088089858 0.004191609850188 + 29 0.001557348893773 -0.000700057768428 0.002595467487936 + 29 -0.000736434834592 0.000127562377001 0.003138423605961 + 29 -0.000012522230822 0.002120019305852 0.002325470713202 + 29 0.001435509310332 -0.002860437487097 0.004269889958193 + 29 -0.000112799544690 0.000895121407578 -0.000070501482486 + 29 -0.001315791017734 -0.001448871443211 0.003284762141354 + 29 0.003476737752272 0.000091301747066 0.002343250010278 + 29 -0.001367009077821 0.000622796621308 -0.002985202721890 + 29 0.000911353559005 -0.002122474244359 0.000600732932702 + 29 -0.003222273258392 0.001813445518245 -0.002740643192369 + 29 -0.003401843140621 -0.000455741038992 -0.001212901239604 + 29 0.002410717677554 0.001860602593032 -0.001601570685163 + 29 -0.001970494464031 0.001776884880883 0.000445271237136 + 29 -0.002623485747152 -0.001946971407021 -0.001352435827217 + 29 0.002353524094489 0.003350779492687 0.001125869942375 + 29 0.002932969922856 -0.000494630393560 -0.000610205433869 + 29 0.003296501450282 -0.000098887299412 0.002878632146694 + 29 -0.003335934891572 -0.002324786135893 0.000429170304420 + 29 -0.001815550454756 0.001794884635899 -0.001991016879084 + 29 -0.001109112072485 0.002922593050810 0.002275036332517 + 29 0.000946396386858 -0.000992643444117 -0.003246615557429 + 29 0.000467199591775 0.001821105205845 0.001095825096037 + 29 0.000226566995760 0.002674407460654 -0.001716177628702 + 29 0.002097311750182 -0.000372161807877 -0.001851940092246 + 29 -0.000343547612643 0.001980005233776 0.002733557402924 + 29 -0.001152770670186 0.001907426871777 -0.001451491057259 + 29 -0.000709242257820 0.001429484958248 0.002522937248232 + 29 0.001628990438505 -0.001461443052395 -0.000862749280852 + 29 0.000756459806823 -0.002692002023247 -0.000545287794878 + 29 -0.000306527526677 0.001507696468536 0.002345789530182 + 29 -0.000458263739152 0.000097738582596 0.001081771473480 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661379696E+03 -0.1678635845E+04 0.1899903072E+02 + 29 0.1661784406E+03 -0.1678500323E+04 0.1900009509E+02 + 29 0.1661754221E+03 -0.1678447002E+04 0.1900020228E+02 + 29 0.1661935516E+03 -0.1678351191E+04 0.1900102117E+02 + 29 0.1662105953E+03 -0.1678342186E+04 0.1900054419E+02 + 29 0.1662071174E+03 -0.1678277907E+04 0.1900137502E+02 + 29 0.1661484137E+03 -0.1678602141E+04 0.1900051673E+02 + 29 0.1661505313E+03 -0.1678692565E+04 0.1899761530E+02 + 29 0.1661734490E+03 -0.1678503805E+04 0.1899937962E+02 + 29 0.1661428656E+03 -0.1678816785E+04 0.1899665873E+02 + 29 0.1662156996E+03 -0.1678242943E+04 0.1900179811E+02 + 29 0.1661653253E+03 -0.1678553458E+04 0.1899991216E+02 + 29 0.1661844716E+03 -0.1678343885E+04 0.1900080448E+02 + 29 0.1661804701E+03 -0.1678312127E+04 0.1900111094E+02 + 29 0.1661734857E+03 -0.1678482518E+04 0.1899937488E+02 + 29 0.1662294239E+03 -0.1678275485E+04 0.1900182724E+02 + 29 0.1661959972E+03 -0.1678400486E+04 0.1900053918E+02 + 29 0.1661268836E+03 -0.1678622705E+04 0.1900072018E+02 + 29 0.1661465309E+03 -0.1678647786E+04 0.1899834597E+02 + 29 0.1662016592E+03 -0.1678344545E+04 0.1899977232E+02 + 29 0.1661809905E+03 -0.1678382636E+04 0.1900001022E+02 + 29 0.1661775622E+03 -0.1678599647E+04 0.1899800798E+02 + 29 0.1661309343E+03 -0.1678777290E+04 0.1899813152E+02 + 29 0.1661542953E+03 -0.1678423142E+04 0.1900091587E+02 + 29 0.1661378863E+03 -0.1678810400E+04 0.1899631180E+02 + 29 0.1662033880E+03 -0.1678302455E+04 0.1900119083E+02 + 29 0.1662313180E+03 -0.1678202202E+04 0.1900162143E+02 + 29 0.1661648879E+03 -0.1678617658E+04 0.1899813392E+02 + 29 0.1661805646E+03 -0.1678247408E+04 0.1900252558E+02 + 29 0.1661303484E+03 -0.1678665105E+04 0.1899793863E+02 + 29 0.1662003660E+03 -0.1678322224E+04 0.1900053438E+02 + 29 0.1661375052E+03 -0.1678640793E+04 0.1899912215E+02 + 29 0.1661684734E+03 -0.1678487063E+04 0.1900064369E+02 + 29 0.1661657814E+03 -0.1678378700E+04 0.1900208333E+02 + 29 0.1661701680E+03 -0.1678423206E+04 0.1899956286E+02 + 29 0.1661859355E+03 -0.1678406513E+04 0.1899939788E+02 + 29 0.1662131471E+03 -0.1678440114E+04 0.1899898080E+02 + 29 0.1662607802E+03 -0.1678214881E+04 0.1900170489E+02 + 29 0.1661924404E+03 -0.1678345404E+04 0.1900009281E+02 + 29 0.1661599490E+03 -0.1678420750E+04 0.1900069355E+02 + 29 0.1661605840E+03 -0.1678524339E+04 0.1900110650E+02 + 29 0.1662034348E+03 -0.1678331345E+04 0.1900034495E+02 + 29 0.1661735162E+03 -0.1678473412E+04 0.1899901414E+02 + 29 0.1662071633E+03 -0.1678287862E+04 0.1900149679E+02 + 29 0.1661716532E+03 -0.1678495558E+04 0.1899928757E+02 + 29 0.1661977920E+03 -0.1678364658E+04 0.1900084238E+02 + 29 0.1661629990E+03 -0.1678475415E+04 0.1900013391E+02 + 29 0.1661472986E+03 -0.1678624524E+04 0.1899870264E+02 + 29 0.1662375340E+03 -0.1678112945E+04 0.1900142330E+02 + 29 0.1661781687E+03 -0.1678459435E+04 0.1899947931E+02 + 29 0.1661922848E+03 -0.1678429652E+04 0.1899844732E+02 + 29 0.1662074788E+03 -0.1678237223E+04 0.1900165525E+02 + 29 0.1661653072E+03 -0.1678373129E+04 0.1900011685E+02 + 29 0.1661186443E+03 -0.1678639000E+04 0.1899881234E+02 + 29 0.1661514407E+03 -0.1678490379E+04 0.1900001303E+02 + 29 0.1661897589E+03 -0.1678309142E+04 0.1900127457E+02 + 29 0.1662135576E+03 -0.1678210115E+04 0.1900127386E+02 + 29 0.1661456432E+03 -0.1678489200E+04 0.1899947129E+02 + 29 0.1661540474E+03 -0.1678676175E+04 0.1899881005E+02 + 29 0.1661338334E+03 -0.1678531018E+04 0.1900063818E+02 + 29 0.1661891628E+03 -0.1678427395E+04 0.1899962179E+02 + 29 0.1661553265E+03 -0.1678495901E+04 0.1899901152E+02 + 29 0.1661859613E+03 -0.1678354627E+04 0.1900169587E+02 + 29 0.1661939165E+03 -0.1678485034E+04 0.1899900734E+02 + 29 0.1661588395E+03 -0.1678519681E+04 0.1899957203E+02 + 29 0.1661975222E+03 -0.1678337963E+04 0.1899994198E+02 + 29 0.1661790502E+03 -0.1678246803E+04 0.1900244014E+02 + 29 0.1661804574E+03 -0.1678441445E+04 0.1899939320E+02 + 29 0.1661366651E+03 -0.1678734084E+04 0.1899795136E+02 + 29 0.1662027382E+03 -0.1678268119E+04 0.1900201753E+02 + 29 0.1661948465E+03 -0.1678448398E+04 0.1899899661E+02 + 29 0.1661773489E+03 -0.1678487622E+04 0.1899971834E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.2900000000E+02, Etot,Ep,Ek (eV) = -0.3576800907E+06 -0.3576811035E+06 0.1012803098E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.2900000000E+02 0.10882E+03 0.30000E+03 0.21669E+03 0.10000E+03 0.62839E+04 + TOTAL MOMENTUM + 0.66901E+00 -0.62609E+00 0.28420E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9935607484E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731857E+03 -0.715612E+00 -0.151065E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.715594E+00 0.731832E+03 -0.264567E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.151080E+00 -0.264567E+00 0.732276E+03 + Pressure Internal(Hartree/bohr^3) + -0.4662581211E-02 0.4559029435E-05 0.9624684935E-06 + 0.4559029435E-05 -0.4662425055E-02 0.1685529041E-05 + 0.9624684935E-06 0.1685529041E-05 -0.4665254605E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997915692220745 0.998869605206062 0.005255413070041 1 1 1 + 29 0.163959344808811 0.172482359354376 0.993763573272110 1 1 1 + 29 0.160919441298730 0.996042487133386 0.250097140021438 1 1 1 + 29 0.004788436965477 0.163155829983707 0.257160508636844 1 1 1 + 29 0.993978509432761 0.001474938025153 0.489495409835644 1 1 1 + 29 0.162984407689639 0.162680689326899 0.496934307152881 1 1 1 + 29 0.171368861848100 0.996987521338367 0.742047330391757 1 1 1 + 29 0.003092629668019 0.167582343775665 0.741290350585774 1 1 1 + 29 0.997802761702951 0.328211786443598 0.002667915093252 1 1 1 + 29 0.159755080224379 0.493870648441839 0.009256152332377 1 1 1 + 29 0.172302801531924 0.333879907791064 0.260746292281873 1 1 1 + 29 0.003302884255683 0.505141093827933 0.253516672872820 1 1 1 + 29 0.001000272628091 0.334542976093670 0.507525732918473 1 1 1 + 29 0.163776470044389 0.497443444172408 0.507863267565328 1 1 1 + 29 0.173496671664713 0.334242108672918 0.744708851180697 1 1 1 + 29 0.994329017980442 0.493509420456832 0.751066112455376 1 1 1 + 29 0.998671812806589 0.672683161351064 0.995462165710660 1 1 1 + 29 0.163290893050565 0.829059098984379 0.996767901872392 1 1 1 + 29 0.169636914450855 0.665974143117821 0.259320985107105 1 1 1 + 29 0.996598962621273 0.831707517173394 0.255462460554144 1 1 1 + 29 0.997559275026366 0.664303903891985 0.505797551132021 1 1 1 + 29 0.173393555037706 0.834195646661281 0.497802357220716 1 1 1 + 29 0.159888242364692 0.663533323384871 0.757744393521667 1 1 1 + 29 0.998419171428554 0.837645580779106 0.741414933136813 1 1 1 + 29 0.336032168667235 0.006480933542762 0.004650547026787 1 1 1 + 29 0.505128844083179 0.161956377047810 0.988660002071811 1 1 1 + 29 0.504744630865583 0.994694427756161 0.242868363167572 1 1 1 + 29 0.327854112154083 0.169058322651216 0.256837812893715 1 1 1 + 29 0.335936433945145 0.000632362030240 0.500509498586983 1 1 1 + 29 0.506374989129616 0.170421712524095 0.495874259640676 1 1 1 + 29 0.505514191371344 0.996272834531782 0.740481544965478 1 1 1 + 29 0.335549981512623 0.161001326111759 0.752460010226960 1 1 1 + 29 0.328648407733821 0.325879824947019 0.009222819882787 1 1 1 + 29 0.501042600738508 0.496971277089382 0.006311891818839 1 1 1 + 29 0.503323533070301 0.332300002938416 0.239725043248508 1 1 1 + 29 0.332335033468936 0.501232801025992 0.255602588459102 1 1 1 + 29 0.336984738045831 0.338447852959269 0.495455531414051 1 1 1 + 29 0.495627451658786 0.493365722798599 0.506961799601674 1 1 1 + 29 0.503691260299107 0.337405821256513 0.752938069975805 1 1 1 + 29 0.337473581728353 0.498120939710988 0.758669499472349 1 1 1 + 29 0.338487228222243 0.671330080035401 0.009880472562400 1 1 1 + 29 0.503156911719480 0.833203238386543 0.009664658181771 1 1 1 + 29 0.496169199087703 0.667982248469428 0.255181916166163 1 1 1 + 29 0.335097205978458 0.836420727748180 0.259398997292317 1 1 1 + 29 0.337432334876065 0.661740618759216 0.506974452695539 1 1 1 + 29 0.496821596653725 0.837396046839725 0.495685353105423 1 1 1 + 29 0.494951567581578 0.662076472467029 0.758268943720491 1 1 1 + 29 0.339352118810661 0.834358646724204 0.753051629228974 1 1 1 + 29 0.662045819375715 0.001320307987548 0.990910475217179 1 1 1 + 29 0.833290401562569 0.164595367058500 0.005623068736540 1 1 1 + 29 0.830050185914021 0.003360680067030 0.241068401627218 1 1 1 + 29 0.660146473741202 0.166823928475951 0.246827911463818 1 1 1 + 29 0.670176526157539 0.003425625055166 0.496085481064569 1 1 1 + 29 0.831590420433326 0.167185182291393 0.500829330678010 1 1 1 + 29 0.826604047966997 0.994362108716949 0.746061131280244 1 1 1 + 29 0.668009814407838 0.172557166710789 0.757083337229144 1 1 1 + 29 0.671674587292389 0.329199104593782 0.001559672721381 1 1 1 + 29 0.839764154713500 0.498610585264672 0.005583102360015 1 1 1 + 29 0.826298065077623 0.328777209047332 0.245320382256335 1 1 1 + 29 0.662458971088386 0.503253706087296 0.243419133909004 1 1 1 + 29 0.661467931739151 0.338032933828469 0.509370389083844 1 1 1 + 29 0.836212102973830 0.499087986598634 0.494960567716320 1 1 1 + 29 0.837096084761884 0.338539936567245 0.752683807553773 1 1 1 + 29 0.664788330424040 0.504466602712947 0.741346364178192 1 1 1 + 29 0.671852261717663 0.665952665154679 0.992810236678882 1 1 1 + 29 0.834293553544353 0.835102967984387 0.007696605641462 1 1 1 + 29 0.831727765461755 0.671797618443374 0.247791435248350 1 1 1 + 29 0.662173759293094 0.837979160234699 0.255959124559710 1 1 1 + 29 0.672419423577193 0.662560655416243 0.497291131536391 1 1 1 + 29 0.838037972774922 0.826962551789893 0.499031781500728 1 1 1 + 29 0.831751279444749 0.670079329614346 0.756230761434282 1 1 1 + 29 0.667385444035429 0.837408855446643 0.757081265985059 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002084307779256 -0.001130394793938 0.005255413070041 1 1 1 + 29 0.163959344808811 0.172482359354376 -0.006236426727891 1 1 1 + 29 0.160919441298730 -0.003957512866614 0.250097140021438 1 1 1 + 29 0.004788436965477 0.163155829983707 0.257160508636844 1 1 1 + 29 -0.006021490567240 0.001474938025153 0.489495409835644 1 1 1 + 29 0.162984407689638 0.162680689326899 0.496934307152881 1 1 1 + 29 0.171368861848100 -0.003012478661632 0.742047330391758 1 1 1 + 29 0.003092629668019 0.167582343775665 0.741290350585774 1 1 1 + 29 -0.002197238297049 0.328211786443598 0.002667915093253 1 1 1 + 29 0.159755080224379 0.493870648441839 0.009256152332377 1 1 1 + 29 0.172302801531923 0.333879907791064 0.260746292281873 1 1 1 + 29 0.003302884255684 0.505141093827934 0.253516672872820 1 1 1 + 29 0.001000272628091 0.334542976093670 0.507525732918473 1 1 1 + 29 0.163776470044389 0.497443444172409 0.507863267565328 1 1 1 + 29 0.173496671664714 0.334242108672919 0.744708851180697 1 1 1 + 29 -0.005670982019558 0.493509420456832 0.751066112455376 1 1 1 + 29 -0.001328187193411 0.672683161351064 -0.004537834289340 1 1 1 + 29 0.163290893050566 0.829059098984379 -0.003232098127609 1 1 1 + 29 0.169636914450855 0.665974143117822 0.259320985107105 1 1 1 + 29 -0.003401037378728 0.831707517173394 0.255462460554144 1 1 1 + 29 -0.002440724973633 0.664303903891985 0.505797551132021 1 1 1 + 29 0.173393555037706 0.834195646661281 0.497802357220716 1 1 1 + 29 0.159888242364692 0.663533323384871 0.757744393521667 1 1 1 + 29 -0.001580828571446 0.837645580779106 0.741414933136813 1 1 1 + 29 0.336032168667235 0.006480933542762 0.004650547026787 1 1 1 + 29 0.505128844083180 0.161956377047809 -0.011339997928189 1 1 1 + 29 0.504744630865583 -0.005305572243839 0.242868363167572 1 1 1 + 29 0.327854112154084 0.169058322651216 0.256837812893715 1 1 1 + 29 0.335936433945145 0.000632362030241 0.500509498586983 1 1 1 + 29 0.506374989129615 0.170421712524094 0.495874259640676 1 1 1 + 29 0.505514191371344 -0.003727165468219 0.740481544965478 1 1 1 + 29 0.335549981512623 0.161001326111759 0.752460010226961 1 1 1 + 29 0.328648407733821 0.325879824947018 0.009222819882787 1 1 1 + 29 0.501042600738509 0.496971277089382 0.006311891818840 1 1 1 + 29 0.503323533070302 0.332300002938417 0.239725043248509 1 1 1 + 29 0.332335033468936 0.501232801025992 0.255602588459102 1 1 1 + 29 0.336984738045831 0.338447852959269 0.495455531414051 1 1 1 + 29 0.495627451658787 0.493365722798599 0.506961799601674 1 1 1 + 29 0.503691260299107 0.337405821256512 0.752938069975805 1 1 1 + 29 0.337473581728353 0.498120939710988 0.758669499472348 1 1 1 + 29 0.338487228222243 0.671330080035401 0.009880472562400 1 1 1 + 29 0.503156911719479 0.833203238386542 0.009664658181772 1 1 1 + 29 0.496169199087703 0.667982248469428 0.255181916166163 1 1 1 + 29 0.335097205978457 0.836420727748180 0.259398997292316 1 1 1 + 29 0.337432334876065 0.661740618759215 0.506974452695540 1 1 1 + 29 0.496821596653725 0.837396046839726 0.495685353105422 1 1 1 + 29 0.494951567581579 0.662076472467030 0.758268943720490 1 1 1 + 29 0.339352118810660 0.834358646724204 0.753051629228974 1 1 1 + 29 0.662045819375714 0.001320307987548 -0.009089524782820 1 1 1 + 29 0.833290401562568 0.164595367058499 0.005623068736540 1 1 1 + 29 0.830050185914021 0.003360680067030 0.241068401627218 1 1 1 + 29 0.660146473741201 0.166823928475951 0.246827911463818 1 1 1 + 29 0.670176526157540 0.003425625055166 0.496085481064570 1 1 1 + 29 0.831590420433326 0.167185182291393 0.500829330678010 1 1 1 + 29 0.826604047966997 -0.005637891283051 0.746061131280244 1 1 1 + 29 0.668009814407838 0.172557166710789 0.757083337229144 1 1 1 + 29 0.671674587292389 0.329199104593782 0.001559672721381 1 1 1 + 29 0.839764154713500 0.498610585264672 0.005583102360015 1 1 1 + 29 0.826298065077623 0.328777209047332 0.245320382256335 1 1 1 + 29 0.662458971088386 0.503253706087296 0.243419133909005 1 1 1 + 29 0.661467931739151 0.338032933828469 0.509370389083845 1 1 1 + 29 0.836212102973830 0.499087986598634 0.494960567716321 1 1 1 + 29 0.837096084761884 0.338539936567246 0.752683807553774 1 1 1 + 29 0.664788330424040 0.504466602712948 0.741346364178192 1 1 1 + 29 0.671852261717662 0.665952665154679 -0.007189763321118 1 1 1 + 29 0.834293553544353 0.835102967984386 0.007696605641462 1 1 1 + 29 0.831727765461754 0.671797618443375 0.247791435248350 1 1 1 + 29 0.662173759293094 0.837979160234699 0.255959124559710 1 1 1 + 29 0.672419423577193 0.662560655416243 0.497291131536391 1 1 1 + 29 0.838037972774921 0.826962551789893 0.499031781500728 1 1 1 + 29 0.831751279444748 0.670079329614346 0.756230761434282 1 1 1 + 29 0.667385444035429 0.837408855446642 0.757081265985059 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.263891200951886 -0.123752387295555 0.588324015719378 + 29 0.020279022982802 0.683212442329823 -0.283674449765573 + 29 -0.609888217352464 -0.099378049163986 0.214286656836842 + 29 0.454979934613610 -0.612358271472678 0.463029624320836 + 29 -0.127083727979968 0.302560764150549 -0.627817569437284 + 29 -0.491461834516796 -0.180166190519900 -0.374415681427117 + 29 0.428809042871993 -0.141543002123513 -0.509835578108984 + 29 0.361388716871291 0.360440711617319 -0.472029743683843 + 29 -0.193500181383621 -0.122352760195963 -0.172061128459451 + 29 -0.458477141143901 -0.354292172370342 0.408268459301948 + 29 0.807960065093512 0.004768166014790 0.223869876779143 + 29 0.290561225474943 0.382380688680354 0.014268650522082 + 29 0.135103286725947 0.201456291850400 0.696483069186977 + 29 -0.295093853856620 -0.411726449950607 0.050376444581642 + 29 0.254425834323069 0.179096980194563 -0.258519106701709 + 29 -0.536194458632041 -0.611594705367389 -0.233078235030175 + 29 0.025835903677983 0.459295911076683 -0.354303343374268 + 29 -0.371604510813093 -0.465961197111053 -0.230324521759056 + 29 0.146899454805871 -0.163425483639616 0.293449114101996 + 29 -0.439598943725211 0.077006823302128 0.169125274414275 + 29 -0.313278876839810 -0.081057250430633 0.057139320117581 + 29 0.484599577862039 0.281596396361486 -0.364273850871618 + 29 -0.608352237221699 0.037889933893976 0.304172107793373 + 29 -0.223871925173820 0.010686846145627 -0.306398034540695 + 29 0.321497030154565 0.546286544447400 0.048319156668291 + 29 0.555009324208741 -0.459004293591772 -0.437316044700427 + 29 0.494884110446694 -0.866874560783619 -0.470497877495466 + 29 -0.539997914524123 0.491214599156423 0.123705982557292 + 29 -0.037034103473165 -0.297941046318545 0.206013726633691 + 29 0.562247298804880 0.236957745639385 -0.275365328294007 + 29 0.312203621933773 -0.384135307473226 -0.245127641951544 + 29 -0.054007871114228 -0.516552908495345 0.412404264789834 + 29 -0.526325064215488 -0.512822072648244 0.470654616369384 + 29 0.111172250468832 -0.222330189412975 0.226428605358708 + 29 0.304405735745395 0.026791250378847 -0.397491521572121 + 29 -0.091195378597625 0.071464454398647 0.374214129746811 + 29 0.040686550938368 0.649609407077684 -0.461424004565362 + 29 -0.437264185191442 -0.706826690514066 0.563659664224518 + 29 0.472636344012632 0.489362252025691 -0.363663027578315 + 29 0.616496231461288 -0.063331470277138 -0.229119309852634 + 29 0.604944501528300 0.343422382567943 0.264760947323483 + 29 0.224671642203965 0.128630805177647 0.587765037469501 + 29 -0.508810273186052 0.195295917852779 -0.066665206126486 + 29 0.280802129546834 0.114923536761009 0.623289599642624 + 29 0.426078675992156 -0.288795435215002 -0.094401176313241 + 29 -0.523074987175191 0.526481683074141 -0.474289878913171 + 29 -0.605477062810074 -0.474073640950887 0.247862029347968 + 29 0.335216380863870 0.135324898147693 -0.134089124723990 + 29 -0.536744827690094 0.111223729278947 -0.442746369005188 + 29 -0.190023739733679 0.067259685305219 0.540953295442272 + 29 0.060219828882783 0.198169306287885 -0.498138145727360 + 29 -0.469936191512241 0.118792334731385 -0.078635208754940 + 29 0.138814620809230 0.215231506474943 -0.125299885980979 + 29 0.087376333501592 -0.288262557223037 0.011404316077697 + 29 -0.638159407129033 -0.586748801647911 -0.171466516705716 + 29 -0.256676266808818 0.354221221442085 0.636615368984532 + 29 0.272541161041696 -0.641260521358629 0.293414664615549 + 29 0.441037777040305 -0.213846769072997 0.013551369867742 + 29 -0.522189467817445 -0.313224494358037 -0.634614697577913 + 29 -0.390142706092661 0.211142431397843 -0.369597924460232 + 29 -0.679890950981040 0.210519843550855 0.633410540020540 + 29 0.320263322427144 0.047296616953876 0.075967192521406 + 29 0.566467638122037 0.550134792061554 0.089239246943377 + 29 -0.374865254010881 0.221852958225413 -0.659246432841648 + 29 0.488198091216988 -0.041226408406171 -0.464521069036429 + 29 0.253560618772476 -0.112714030189573 0.364070035249952 + 29 -0.047234382062507 0.532034783898934 0.034302240022640 + 29 -0.658956186778674 0.536472622227059 0.176390910972093 + 29 0.647532705305191 -0.408727771481409 -0.124462158753429 + 29 0.702538395854761 -0.550197177547715 -0.019013312741855 + 29 -0.239617301819031 0.280639623731510 0.265032178003529 + 29 0.211495875526949 0.724914351789645 0.611233642738429 + Velocity (bohr/fs) + 29 -0.000453915637802 -0.000272071409102 -0.000157328254850 + 29 -0.002765702115894 0.001705242693268 -0.002274987329667 + 29 -0.001904678489328 -0.003095077557220 -0.001261075069592 + 29 0.002030414396341 0.000266712967730 0.001914630300062 + 29 -0.004741809632075 -0.000407709859336 -0.002885218786156 + 29 -0.000612261632625 -0.002505433648554 0.000092720139700 + 29 0.001811041352891 -0.002000531104311 -0.002133436332007 + 29 0.000862578057770 -0.001229833039923 -0.002729011895983 + 29 -0.000763492051998 -0.004127849515698 0.002637385072486 + 29 -0.003798065140390 -0.003539987063768 0.003367004840757 + 29 0.000684521949572 0.000460786950317 0.005354495994934 + 29 0.001334787760769 0.002477173764146 0.001995345984845 + 29 0.000124451415880 0.000039851554529 0.000608021629791 + 29 -0.001161326208167 -0.000111792382651 0.004543707230699 + 29 0.005009048257260 0.000039769313368 -0.001905392440717 + 29 -0.002371435356805 -0.002600799960671 0.001893491605394 + 29 -0.001300250197285 0.002982290639327 -0.000890340821988 + 29 -0.000996507658994 -0.001369248992619 -0.000665951458244 + 29 0.001917190605251 0.000299069645797 0.004076298007655 + 29 -0.000782971966345 -0.001953761767716 0.002505863920744 + 29 -0.000461971747326 -0.001715443740410 0.003162721606174 + 29 0.003436329424874 -0.000791485684097 0.000478758706342 + 29 -0.002867908715818 -0.003057864083796 0.002996528415355 + 29 -0.000286363862789 0.004057631942868 -0.003761255115960 + 29 0.000726780575847 0.002924902122061 0.002654013133731 + 29 0.001592565871541 -0.001865205363136 -0.004458644525216 + 29 0.001596981301091 -0.000099279747920 -0.001892383221977 + 29 -0.001926745586743 -0.000580342584945 0.003530651831458 + 29 0.002612780183020 0.002401286801498 -0.000895077968529 + 29 0.002697380024554 0.002075023822757 -0.001173104015826 + 29 0.003309500093068 -0.001505506124643 -0.004571971958319 + 29 0.002410262343018 -0.002321612672328 -0.000861612580751 + 29 -0.001303999907660 -0.003995735338554 0.002949487762680 + 29 0.000393906246241 -0.001793774187810 0.002658645323035 + 29 0.001393615006053 -0.001057995625591 -0.004308637355820 + 29 -0.000354008946528 0.000815164137149 0.001404681177822 + 29 0.003065869253382 0.001086438548994 -0.000289191029442 + 29 -0.001646626600660 -0.002282324856531 0.001008414404376 + 29 0.000695646821722 0.001026891944436 0.003854396388192 + 29 0.000383067782578 -0.001389513703016 0.006572259184920 + 29 0.001376171542211 0.002378863261561 0.004514762668615 + 29 0.001639287750174 -0.000805925422313 0.002668298553791 + 29 -0.000654164633137 0.000080894138263 0.003459848455326 + 29 -0.000098790142375 0.002289592913721 0.002362046488117 + 29 0.001445725345141 -0.003049147703666 0.004708075147177 + 29 0.000033570791981 0.000823238576924 0.000065416375890 + 29 -0.001260624207479 -0.001445217592225 0.003525555347437 + 29 0.003710428057620 0.000058778497682 0.002608701770034 + 29 -0.001337315681394 0.000649509157459 -0.003139244216898 + 29 0.001056118289712 -0.002347045871813 0.000496346243002 + 29 -0.003551192602502 0.001928027168219 -0.002855052466177 + 29 -0.003588530228764 -0.000535551706117 -0.001305037515088 + 29 0.002601335287544 0.001975008056415 -0.001718026874762 + 29 -0.002186645285189 0.002033930485444 0.000484841405173 + 29 -0.002684381798637 -0.001958266582263 -0.001430946730625 + 29 0.002656916709269 0.003567028957627 0.001043844514480 + 29 0.003133102986378 -0.000350155194181 -0.000757393171477 + 29 0.003481144650901 -0.000043835115202 0.003150564185843 + 29 -0.003499702527214 -0.002454214803339 0.000661068789747 + 29 -0.001873649420602 0.001904428514546 -0.002071758962698 + 29 -0.001011351805955 0.003140494331980 0.002303921773152 + 29 0.000941441065325 -0.001102288385862 -0.003581964790791 + 29 0.000341823210372 0.001831352466371 0.001174525999050 + 29 0.000360908677244 0.002865081018345 -0.001683446959085 + 29 0.002152661268467 -0.000395530041558 -0.001891008186867 + 29 -0.000452354448749 0.002203996224344 0.002887844306145 + 29 -0.001249566461152 0.001931630106833 -0.001601668101718 + 29 -0.000579765897891 0.001406092767513 0.002712841026261 + 29 0.001590977509780 -0.001479349995748 -0.000908348303029 + 29 0.000619148608385 -0.002785451843931 -0.000592350126959 + 29 -0.000264647760480 0.001568176161486 0.002492365319824 + 29 -0.000565846260312 -0.000109814254543 0.001002589347205 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661379205E+03 -0.1678636266E+04 0.1899899628E+02 + 29 0.1661792589E+03 -0.1678503588E+04 0.1900008630E+02 + 29 0.1661755285E+03 -0.1678444098E+04 0.1900018616E+02 + 29 0.1661942129E+03 -0.1678352916E+04 0.1900107323E+02 + 29 0.1662114117E+03 -0.1678349143E+04 0.1900059793E+02 + 29 0.1662085083E+03 -0.1678276958E+04 0.1900145484E+02 + 29 0.1661486233E+03 -0.1678603987E+04 0.1900054898E+02 + 29 0.1661510082E+03 -0.1678700365E+04 0.1899756730E+02 + 29 0.1661742214E+03 -0.1678504235E+04 0.1899935980E+02 + 29 0.1661434654E+03 -0.1678828630E+04 0.1899659301E+02 + 29 0.1662164487E+03 -0.1678239538E+04 0.1900180442E+02 + 29 0.1661666185E+03 -0.1678551982E+04 0.1899992136E+02 + 29 0.1661847649E+03 -0.1678343303E+04 0.1900083513E+02 + 29 0.1661813877E+03 -0.1678308832E+04 0.1900115021E+02 + 29 0.1661740574E+03 -0.1678477728E+04 0.1899930002E+02 + 29 0.1662307695E+03 -0.1678275995E+04 0.1900187776E+02 + 29 0.1661972764E+03 -0.1678403134E+04 0.1900058061E+02 + 29 0.1661267364E+03 -0.1678620637E+04 0.1900073321E+02 + 29 0.1661467671E+03 -0.1678648212E+04 0.1899830378E+02 + 29 0.1662023956E+03 -0.1678343232E+04 0.1899975587E+02 + 29 0.1661816853E+03 -0.1678381151E+04 0.1900001140E+02 + 29 0.1661785482E+03 -0.1678602384E+04 0.1899797422E+02 + 29 0.1661315906E+03 -0.1678786047E+04 0.1899813106E+02 + 29 0.1661543694E+03 -0.1678424093E+04 0.1900093097E+02 + 29 0.1661382361E+03 -0.1678819122E+04 0.1899623151E+02 + 29 0.1662049022E+03 -0.1678296242E+04 0.1900121245E+02 + 29 0.1662328105E+03 -0.1678198099E+04 0.1900161813E+02 + 29 0.1661661037E+03 -0.1678621625E+04 0.1899812439E+02 + 29 0.1661811286E+03 -0.1678237700E+04 0.1900258988E+02 + 29 0.1661306269E+03 -0.1678666284E+04 0.1899788593E+02 + 29 0.1662015900E+03 -0.1678315326E+04 0.1900051726E+02 + 29 0.1661375239E+03 -0.1678642802E+04 0.1899914181E+02 + 29 0.1661687943E+03 -0.1678490418E+04 0.1900065425E+02 + 29 0.1661671892E+03 -0.1678374359E+04 0.1900215646E+02 + 29 0.1661708236E+03 -0.1678419140E+04 0.1899950385E+02 + 29 0.1661861530E+03 -0.1678403310E+04 0.1899936521E+02 + 29 0.1662148464E+03 -0.1678439174E+04 0.1899894449E+02 + 29 0.1662624861E+03 -0.1678219924E+04 0.1900174738E+02 + 29 0.1661925910E+03 -0.1678340537E+04 0.1900002592E+02 + 29 0.1661601889E+03 -0.1678417397E+04 0.1900066930E+02 + 29 0.1661612561E+03 -0.1678524112E+04 0.1900112333E+02 + 29 0.1662040284E+03 -0.1678330959E+04 0.1900033230E+02 + 29 0.1661738155E+03 -0.1678467657E+04 0.1899896874E+02 + 29 0.1662084187E+03 -0.1678287299E+04 0.1900153297E+02 + 29 0.1661721771E+03 -0.1678503374E+04 0.1899931322E+02 + 29 0.1661986925E+03 -0.1678360817E+04 0.1900082689E+02 + 29 0.1661636967E+03 -0.1678474202E+04 0.1900014502E+02 + 29 0.1661469656E+03 -0.1678624471E+04 0.1899862341E+02 + 29 0.1662390200E+03 -0.1678104775E+04 0.1900143786E+02 + 29 0.1661791069E+03 -0.1678456769E+04 0.1899947712E+02 + 29 0.1661937355E+03 -0.1678434849E+04 0.1899848471E+02 + 29 0.1662089451E+03 -0.1678230702E+04 0.1900168604E+02 + 29 0.1661665602E+03 -0.1678372306E+04 0.1900013203E+02 + 29 0.1661184420E+03 -0.1678636439E+04 0.1899881460E+02 + 29 0.1661521730E+03 -0.1678488703E+04 0.1900000789E+02 + 29 0.1661909495E+03 -0.1678304234E+04 0.1900130910E+02 + 29 0.1662148361E+03 -0.1678203545E+04 0.1900126378E+02 + 29 0.1661457131E+03 -0.1678492558E+04 0.1899949860E+02 + 29 0.1661546916E+03 -0.1678675892E+04 0.1899876710E+02 + 29 0.1661341072E+03 -0.1678526468E+04 0.1900064676E+02 + 29 0.1661901171E+03 -0.1678432273E+04 0.1899964521E+02 + 29 0.1661553335E+03 -0.1678495385E+04 0.1899897977E+02 + 29 0.1661865014E+03 -0.1678347067E+04 0.1900172817E+02 + 29 0.1661948405E+03 -0.1678487609E+04 0.1899898208E+02 + 29 0.1661599769E+03 -0.1678518632E+04 0.1899958392E+02 + 29 0.1661984377E+03 -0.1678337147E+04 0.1899993802E+02 + 29 0.1661799762E+03 -0.1678238325E+04 0.1900249549E+02 + 29 0.1661813261E+03 -0.1678440849E+04 0.1899940694E+02 + 29 0.1661372281E+03 -0.1678734230E+04 0.1899793058E+02 + 29 0.1662041591E+03 -0.1678260503E+04 0.1900206676E+02 + 29 0.1661956204E+03 -0.1678443305E+04 0.1899894875E+02 + 29 0.1661782412E+03 -0.1678483844E+04 0.1899969572E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3000000000E+02, Etot,Ep,Ek (eV) = -0.3576798715E+06 -0.3576810466E+06 0.1175041485E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3000000000E+02 0.12626E+03 0.30000E+03 0.21367E+03 0.10000E+03 0.64102E+04 + TOTAL MOMENTUM + 0.73887E+00 -0.69161E+00 0.31401E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1065009543E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731719E+03 -0.742003E+00 -0.147554E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.742026E+00 0.731682E+03 -0.273167E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.147561E+00 -0.273158E+00 0.732164E+03 + Pressure Internal(Hartree/bohr^3) + -0.4661705975E-02 0.4727296368E-05 0.9400751565E-06 + 0.4727296368E-05 -0.4661468574E-02 0.1740287871E-05 + 0.9400751565E-06 0.1740287871E-05 -0.4664541026E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997894327610739 0.998856558986515 0.005237179832823 1 1 1 + 29 0.163817792665988 0.172564774075923 0.993592066556095 1 1 1 + 29 0.160826317018821 0.995884930195518 0.249998175614479 1 1 1 + 29 0.004889072647446 0.163173746273606 0.257302497714861 1 1 1 + 29 0.993736948647025 0.001451977469794 0.489280708774048 1 1 1 + 29 0.162956537140746 0.162553845458530 0.496945343034364 1 1 1 + 29 0.171458463865912 0.996886223247434 0.741889050605669 1 1 1 + 29 0.003134207872787 0.167516943564603 0.741085996816728 1 1 1 + 29 0.997765076539219 0.328001584395884 0.002871993039131 1 1 1 + 29 0.159564088947148 0.493692124644603 0.009510105357912 1 1 1 + 29 0.172332155017582 0.333903434520679 0.261154608934575 1 1 1 + 29 0.003369101509118 0.505265079663463 0.253669556453587 1 1 1 + 29 0.001005691711342 0.334543605899150 0.507565064477603 1 1 1 + 29 0.163719153559875 0.497440605428520 0.508211219333933 1 1 1 + 29 0.173751006484138 0.334242890523506 0.744565426877149 1 1 1 + 29 0.994211513425615 0.493380715390917 0.751213777053690 1 1 1 + 29 0.998605150430942 0.672832436332512 0.995397594866668 1 1 1 + 29 0.163242538410814 0.828992345447491 0.996719241007626 1 1 1 + 29 0.169733913907969 0.665990576598446 0.259630540964450 1 1 1 + 29 0.996562001222651 0.831607083142259 0.255652875089717 1 1 1 + 29 0.997537843635458 0.664216759643136 0.506039517257635 1 1 1 + 29 0.173565868209861 0.834153210138807 0.497842894038139 1 1 1 + 29 0.159745857361478 0.663376709924493 0.757971024002013 1 1 1 + 29 0.998406094085225 0.837852972937805 0.741129675241258 1 1 1 + 29 0.336067082311649 0.006626666344531 0.004853590188653 1 1 1 + 29 0.505206393537444 0.161864216631344 0.988322630175865 1 1 1 + 29 0.504822826244569 0.994695409424398 0.242728158614033 1 1 1 + 29 0.327759371179306 0.169025217039298 0.257107299677921 1 1 1 + 29 0.336070284271991 0.000757221949708 0.500438691062395 1 1 1 + 29 0.506508977183827 0.170526152657891 0.495787174815749 1 1 1 + 29 0.505681224483896 0.996198542352611 0.740133466856597 1 1 1 + 29 0.335673595711526 0.160886231734257 0.752389605901414 1 1 1 + 29 0.328585412215978 0.325679106557006 0.009444097472485 1 1 1 + 29 0.501061964288654 0.496881115038171 0.006513423264833 1 1 1 + 29 0.503392661415070 0.332245720370006 0.239398758709720 1 1 1 + 29 0.332317570267624 0.501273980988237 0.255706397950074 1 1 1 + 29 0.337141211706937 0.338498863029684 0.495438188641756 1 1 1 + 29 0.495546315257820 0.493253966868943 0.507033231585929 1 1 1 + 29 0.503723525890405 0.337454906537562 0.753237495070560 1 1 1 + 29 0.337488859830562 0.498050336404173 0.759175960857143 1 1 1 + 29 0.338553364473887 0.671449311498328 0.010223957201736 1 1 1 + 29 0.503239158512205 0.833161132505480 0.009863142375947 1 1 1 + 29 0.496139307270564 0.667985019832998 0.255447968194380 1 1 1 + 29 0.335090192549745 0.836536991598553 0.259573621094721 1 1 1 + 29 0.337503277355914 0.661586733892158 0.507336528259102 1 1 1 + 29 0.496826968452870 0.837434459922191 0.495695341826520 1 1 1 + 29 0.494891342990154 0.662005891344350 0.758536738199048 1 1 1 + 29 0.339539490565284 0.834360706400573 0.753253109276942 1 1 1 + 29 0.661981193236199 0.001352740162280 0.990674351707604 1 1 1 + 29 0.833345728834955 0.164474892514027 0.005655465643769 1 1 1 + 29 0.829868192507520 0.003457875316798 0.240854654845039 1 1 1 + 29 0.659966276067630 0.166795715563557 0.246728645825637 1 1 1 + 29 0.670308562450258 0.003525103206002 0.495955030338586 1 1 1 + 29 0.831478006597495 0.167291191636996 0.500866396068340 1 1 1 + 29 0.826471254997235 0.994266082774702 0.745953182107137 1 1 1 + 29 0.668147456327727 0.172737073656664 0.757156721789743 1 1 1 + 29 0.671832878382723 0.329185682369616 0.001498508782773 1 1 1 + 29 0.839939063705629 0.498609838366062 0.005824592970083 1 1 1 + 29 0.826122774320473 0.328653913830665 0.245377735124935 1 1 1 + 29 0.662365897712294 0.503349604079139 0.243264114469990 1 1 1 + 29 0.661420972467908 0.338192036252445 0.509540448918794 1 1 1 + 29 0.836258000836677 0.499031296045632 0.494685052464961 1 1 1 + 29 0.837109603634946 0.338629729251023 0.752772952451680 1 1 1 + 29 0.664809403307809 0.504611544048699 0.741224162503757 1 1 1 + 29 0.671958915752502 0.665932729788183 0.992670074933520 1 1 1 + 29 0.834268652729925 0.835216446037729 0.007914272726230 1 1 1 + 29 0.831664205172731 0.671892664811314 0.247668235679503 1 1 1 + 29 0.662148720726797 0.838047304850852 0.256165337053495 1 1 1 + 29 0.672496245251722 0.662487872456398 0.497222770362753 1 1 1 + 29 0.838064720421585 0.826823976412993 0.498986550483416 1 1 1 + 29 0.831739422477333 0.670157549357123 0.756419135377121 1 1 1 + 29 0.667355034335859 0.837398174834391 0.757151752535548 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002105672389262 -0.001143441013485 0.005237179832824 1 1 1 + 29 0.163817792665988 0.172564774075923 -0.006407933443906 1 1 1 + 29 0.160826317018821 -0.004115069804483 0.249998175614479 1 1 1 + 29 0.004889072647445 0.163173746273605 0.257302497714861 1 1 1 + 29 -0.006263051352976 0.001451977469794 0.489280708774048 1 1 1 + 29 0.162956537140746 0.162553845458530 0.496945343034364 1 1 1 + 29 0.171458463865912 -0.003113776752565 0.741889050605670 1 1 1 + 29 0.003134207872786 0.167516943564602 0.741085996816728 1 1 1 + 29 -0.002234923460781 0.328001584395884 0.002871993039132 1 1 1 + 29 0.159564088947148 0.493692124644603 0.009510105357912 1 1 1 + 29 0.172332155017581 0.333903434520679 0.261154608934575 1 1 1 + 29 0.003369101509118 0.505265079663464 0.253669556453586 1 1 1 + 29 0.001005691711342 0.334543605899150 0.507565064477603 1 1 1 + 29 0.163719153559875 0.497440605428521 0.508211219333933 1 1 1 + 29 0.173751006484138 0.334242890523506 0.744565426877149 1 1 1 + 29 -0.005788486574384 0.493380715390917 0.751213777053690 1 1 1 + 29 -0.001394849569058 0.672832436332512 -0.004602405133331 1 1 1 + 29 0.163242538410814 0.828992345447491 -0.003280758992374 1 1 1 + 29 0.169733913907969 0.665990576598446 0.259630540964451 1 1 1 + 29 -0.003437998777349 0.831607083142259 0.255652875089717 1 1 1 + 29 -0.002462156364542 0.664216759643137 0.506039517257635 1 1 1 + 29 0.173565868209861 0.834153210138808 0.497842894038139 1 1 1 + 29 0.159745857361477 0.663376709924493 0.757971024002013 1 1 1 + 29 -0.001593905914775 0.837852972937805 0.741129675241258 1 1 1 + 29 0.336067082311649 0.006626666344531 0.004853590188653 1 1 1 + 29 0.505206393537444 0.161864216631343 -0.011677369824135 1 1 1 + 29 0.504822826244569 -0.005304590575602 0.242728158614033 1 1 1 + 29 0.327759371179307 0.169025217039297 0.257107299677921 1 1 1 + 29 0.336070284271991 0.000757221949708 0.500438691062395 1 1 1 + 29 0.506508977183827 0.170526152657890 0.495787174815750 1 1 1 + 29 0.505681224483897 -0.003801457647390 0.740133466856597 1 1 1 + 29 0.335673595711526 0.160886231734258 0.752389605901415 1 1 1 + 29 0.328585412215978 0.325679106557005 0.009444097472485 1 1 1 + 29 0.501061964288655 0.496881115038171 0.006513423264834 1 1 1 + 29 0.503392661415071 0.332245720370006 0.239398758709720 1 1 1 + 29 0.332317570267624 0.501273980988237 0.255706397950073 1 1 1 + 29 0.337141211706937 0.338498863029684 0.495438188641756 1 1 1 + 29 0.495546315257821 0.493253966868942 0.507033231585929 1 1 1 + 29 0.503723525890404 0.337454906537561 0.753237495070560 1 1 1 + 29 0.337488859830562 0.498050336404172 0.759175960857142 1 1 1 + 29 0.338553364473887 0.671449311498328 0.010223957201736 1 1 1 + 29 0.503239158512205 0.833161132505479 0.009863142375948 1 1 1 + 29 0.496139307270564 0.667985019832999 0.255447968194380 1 1 1 + 29 0.335090192549745 0.836536991598553 0.259573621094720 1 1 1 + 29 0.337503277355914 0.661586733892158 0.507336528259102 1 1 1 + 29 0.496826968452870 0.837434459922191 0.495695341826520 1 1 1 + 29 0.494891342990154 0.662005891344351 0.758536738199047 1 1 1 + 29 0.339539490565283 0.834360706400574 0.753253109276942 1 1 1 + 29 0.661981193236198 0.001352740162280 -0.009325648292396 1 1 1 + 29 0.833345728834955 0.164474892514026 0.005655465643769 1 1 1 + 29 0.829868192507521 0.003457875316798 0.240854654845039 1 1 1 + 29 0.659966276067630 0.166795715563557 0.246728645825637 1 1 1 + 29 0.670308562450259 0.003525103206001 0.495955030338586 1 1 1 + 29 0.831478006597495 0.167291191636996 0.500866396068340 1 1 1 + 29 0.826471254997235 -0.005733917225298 0.745953182107137 1 1 1 + 29 0.668147456327727 0.172737073656665 0.757156721789743 1 1 1 + 29 0.671832878382723 0.329185682369616 0.001498508782774 1 1 1 + 29 0.839939063705628 0.498609838366062 0.005824592970083 1 1 1 + 29 0.826122774320473 0.328653913830665 0.245377735124935 1 1 1 + 29 0.662365897712294 0.503349604079138 0.243264114469990 1 1 1 + 29 0.661420972467908 0.338192036252445 0.509540448918794 1 1 1 + 29 0.836258000836677 0.499031296045631 0.494685052464961 1 1 1 + 29 0.837109603634946 0.338629729251024 0.752772952451680 1 1 1 + 29 0.664809403307809 0.504611544048699 0.741224162503757 1 1 1 + 29 0.671958915752501 0.665932729788182 -0.007329925066480 1 1 1 + 29 0.834268652729926 0.835216446037728 0.007914272726230 1 1 1 + 29 0.831664205172731 0.671892664811314 0.247668235679503 1 1 1 + 29 0.662148720726797 0.838047304850852 0.256165337053495 1 1 1 + 29 0.672496245251722 0.662487872456398 0.497222770362753 1 1 1 + 29 0.838064720421585 0.826823976412992 0.498986550483415 1 1 1 + 29 0.831739422477332 0.670157549357122 0.756419135377121 1 1 1 + 29 0.667355034335859 0.837398174834390 0.757151752535548 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.266215898700074 -0.122032428347858 0.587360043625615 + 29 0.009008977796554 0.693649009298122 -0.289059139021742 + 29 -0.614012306861941 -0.108034020493478 0.207784092235113 + 29 0.463837320588813 -0.607969766142654 0.467826497527608 + 29 -0.136819086282916 0.297316865096821 -0.630782638606960 + 29 -0.493648236025633 -0.182187549570309 -0.378630811839493 + 29 0.429572463077434 -0.147297260660842 -0.518622617051342 + 29 0.367540893737101 0.358169158177087 -0.478443487090119 + 29 -0.190189133503627 -0.134097753374767 -0.166426552580847 + 29 -0.466831872334687 -0.356927785213298 0.413518081770964 + 29 0.808642261126644 0.005231911157233 0.235074967187844 + 29 0.290650207501265 0.385799432017742 0.015135616221748 + 29 0.136310997326126 0.202307217007039 0.694278057525071 + 29 -0.303996444439573 -0.413836636142716 0.061304007595245 + 29 0.269953617203453 0.187116685771361 -0.265986534553488 + 29 -0.543287672174381 -0.616432227997066 -0.231109418709740 + 29 0.023523967533397 0.465501732671370 -0.360096519214456 + 29 -0.374418175582887 -0.470770854256484 -0.231501764697348 + 29 0.150750835844264 -0.162720532879644 0.301638087217541 + 29 -0.444252364288662 0.072033314545361 0.178546783971003 + 29 -0.312759362705129 -0.085810310907930 0.061938740581324 + 29 0.490779770417823 0.279914781592298 -0.371444875961122 + 29 -0.616772475076272 0.030790493147810 0.308040905524892 + 29 -0.228314365833796 0.027819001414714 -0.322794122574150 + 29 0.326187119086440 0.554751470510378 0.056821145944784 + 29 0.558062110556360 -0.465292763935189 -0.445644255467711 + 29 0.499029312682529 -0.870119927936232 -0.479135695347261 + 29 -0.545021275593892 0.489760866623217 0.134329836606350 + 29 -0.030956128549868 -0.287827964029243 0.202073447634305 + 29 0.566613854384649 0.238495732522693 -0.285045249718942 + 29 0.320146218972745 -0.395323735600136 -0.258131094517067 + 29 -0.047274227465173 -0.524073583569931 0.410604139649998 + 29 -0.525769306951747 -0.517257581478056 0.473884720656268 + 29 0.112956631309714 -0.234768630638332 0.233520282505307 + 29 0.307188286475489 0.027413969248877 -0.412958952997709 + 29 -0.090332026550387 0.075947928557752 0.378792962335872 + 29 0.044832927375456 0.654140703782292 -0.466848983451191 + 29 -0.443113207902390 -0.714717485638311 0.560097859839835 + 29 0.473409750148339 0.491491890829641 -0.354974725331843 + 29 0.618483832984609 -0.068149644756750 -0.218371388528322 + 29 0.610802603701961 0.349423838116097 0.271634625158638 + 29 0.227368392030782 0.127331459082355 0.593221194454804 + 29 -0.511117956587639 0.194037398293734 -0.062253294007877 + 29 0.274588926432445 0.122885599237258 0.630220158837681 + 29 0.432127776002285 -0.299682592405088 -0.090449263440383 + 29 -0.524757698621456 0.532913906815043 -0.474060987286707 + 29 -0.609931971132735 -0.474780274649085 0.251424672334715 + 29 0.345473132333954 0.132168858306050 -0.129822597074985 + 29 -0.541183785446070 0.114933420728377 -0.450262666533400 + 29 -0.186914566804488 0.060802331039349 0.546249019119054 + 29 0.046063799098010 0.199809295947299 -0.509695771650803 + 29 -0.486098249442498 0.116239686622057 -0.074814920051499 + 29 0.148552817582775 0.220662754398159 -0.130492636020283 + 29 0.080319118394342 -0.286542056814558 0.013675721322731 + 29 -0.644364032951488 -0.593386898119246 -0.174364616045564 + 29 -0.250357322128825 0.365284532249963 0.646412259990885 + 29 0.278616577156711 -0.646392418690283 0.289566630963801 + 29 0.449301324899294 -0.211157225829221 0.014617764871990 + 29 -0.527976272833085 -0.317467791380071 -0.633527109640117 + 29 -0.400155607326828 0.218558733287646 -0.378443628133259 + 29 -0.681169244403445 0.214586009796474 0.639643474918745 + 29 0.325474007041978 0.044548976567050 0.066830047629870 + 29 0.566696506398414 0.555918481469792 0.091770273017916 + 29 -0.376064604843636 0.229416913664573 -0.666967419268293 + 29 0.496890260607786 -0.041933922924593 -0.473330342278727 + 29 0.255712090709516 -0.110061876001349 0.377037957697462 + 29 -0.051493689045437 0.542715079617980 0.028812437176505 + 29 -0.661916296610511 0.544643685831529 0.184686997625284 + 29 0.651264778328618 -0.411612841578472 -0.127440270677431 + 29 0.711598538483141 -0.556188922534945 -0.022683598426390 + 29 -0.245896460400944 0.283866096927173 0.275176165536187 + 29 0.209606954763760 0.732973836979432 0.617982997561617 + Velocity (bohr/fs) + 29 -0.000421345796965 -0.000263411980772 -0.000351261971584 + 29 -0.003059277431983 0.001675670211165 -0.002426375336304 + 29 -0.001919048477107 -0.003387356038815 -0.001456637516716 + 29 0.002103986417205 0.000478822445375 0.001974279677996 + 29 -0.005197725777251 -0.000540895352052 -0.002996865796555 + 29 -0.000527558133430 -0.002712674418185 0.000216096352156 + 29 0.001870801517854 -0.002166082190734 -0.002201227536547 + 29 0.000842718947540 -0.001466895638899 -0.002870843333666 + 29 -0.000785392098721 -0.004520701209869 0.002964222635511 + 29 -0.004055464869139 -0.003802724328246 0.003594965341064 + 29 0.000512041149888 0.000507452540164 0.005845024269064 + 29 0.001386598145171 0.002620195104565 0.002199520263202 + 29 0.000096489223362 -0.000016935412150 0.000461636445363 + 29 -0.001192302151765 0.000001149403192 0.005001891767130 + 29 0.005453581782154 -0.000011357606083 -0.002025419981987 + 29 -0.002456406599678 -0.002687326448979 0.002161531247802 + 29 -0.001443642762813 0.003154478416139 -0.000875577763913 + 29 -0.000988070450487 -0.001370991755121 -0.000665857835213 + 29 0.002072698459814 0.000379573405899 0.004412638308474 + 29 -0.000731402566794 -0.002180526963480 0.002715366069372 + 29 -0.000415762097360 -0.001869602361711 0.003475407454171 + 29 0.003648350938011 -0.000959002981045 0.000639879360291 + 29 -0.002982799528869 -0.003387931714953 0.003217393535529 + 29 -0.000248039675985 0.004476044026722 -0.004059509116823 + 29 0.000704988928418 0.003064484119074 0.002915617646123 + 29 0.001591035630711 -0.001920677545936 -0.004791500867136 + 29 0.001613901171227 0.000152562860378 -0.001946871965284 + 29 -0.001964388662207 -0.000789108573438 0.003860827239153 + 29 0.002896210138724 0.002740770699709 -0.001050264446386 + 29 0.002808974336155 0.002220191382542 -0.001211150543618 + 29 0.003560046453193 -0.001545236999098 -0.004973997647218 + 29 0.002677544924629 -0.002407240730758 -0.001075938104080 + 29 -0.001281505415947 -0.004257984954335 0.003115265731954 + 29 0.000401253888769 -0.001912308002273 0.002867171080661 + 29 0.001446989119824 -0.001176791967103 -0.004636756779222 + 29 -0.000363616586472 0.000878135624281 0.001437864085184 + 29 0.003373495308655 0.001003207273918 -0.000179290837549 + 29 -0.001685876648067 -0.002306340813783 0.000944197974184 + 29 0.000625558460486 0.000986180495253 0.004365861056081 + 29 0.000236680906054 -0.001514938420722 0.007326942926346 + 29 0.001336517043149 0.002522978896673 0.004905804687707 + 29 0.001742433712261 -0.000928825741925 0.002768983430064 + 29 -0.000568585827090 0.000030576598472 0.003841037250030 + 29 -0.000192962270000 0.002493069209736 0.002419764352997 + 29 0.001467318181397 -0.003279097275736 0.005228209595310 + 29 0.000195264821022 0.000749378316211 0.000215421761114 + 29 -0.001208940281403 -0.001453072909146 0.003818777905946 + 29 0.003995593886989 0.000024542063039 0.002921282268774 + 29 -0.001314404330208 0.000683273867210 -0.003332640386927 + 29 0.001223439184861 -0.002611761959964 0.000384111625532 + 29 -0.003938514386102 0.002069522098571 -0.003001402079548 + 29 -0.003819384691794 -0.000627024781212 -0.001418313741764 + 29 0.002829922739059 0.002115690964097 -0.001859031163316 + 29 -0.002440574697992 0.002333352093518 0.000531745366598 + 29 -0.002771419791881 -0.001984846079509 -0.001528344296774 + 29 0.003011240537650 0.003831342599115 0.000959288369746 + 29 0.003377464067028 -0.000192375642145 -0.000924587297614 + 29 0.003710689542037 0.000015741902932 0.003475702881664 + 29 -0.003707059697159 -0.002615591394017 0.000921626253805 + 29 -0.001950233311946 0.002038667267338 -0.002175434405733 + 29 -0.000911618503298 0.003404657376711 0.002352612240298 + 29 0.000942386050765 -0.001231397843822 -0.003978016016680 + 29 0.000206494677616 0.001855846826616 0.001269996803901 + 29 0.000512004442966 0.003096499821435 -0.001659241660122 + 29 0.002229009689962 -0.000424328519314 -0.001947131843528 + 29 -0.000576529517973 0.002468054799500 0.003077888110239 + 29 -0.001365304212711 0.001971334149133 -0.001778650351694 + 29 -0.000440977194533 0.001389890829714 0.002941958822028 + 29 0.001561243401809 -0.001510174635488 -0.000965288031414 + 29 0.000470397861156 -0.002909646962837 -0.000647985578557 + 29 -0.000219021934482 0.001646909230253 0.002671390291629 + 29 -0.000688576478451 -0.000341382833501 0.000921843459092 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459034E+06 + 29 0.1661379991E+03 -0.1678643645E+04 0.1899896670E+02 + 29 0.1661801989E+03 -0.1678510334E+04 0.1900009016E+02 + 29 0.1661756218E+03 -0.1678447466E+04 0.1900018749E+02 + 29 0.1661947040E+03 -0.1678352168E+04 0.1900109896E+02 + 29 0.1662119496E+03 -0.1678348325E+04 0.1900061270E+02 + 29 0.1662097563E+03 -0.1678268419E+04 0.1900146353E+02 + 29 0.1661489773E+03 -0.1678613312E+04 0.1900061839E+02 + 29 0.1661513607E+03 -0.1678704139E+04 0.1899746634E+02 + 29 0.1661749227E+03 -0.1678497028E+04 0.1899927917E+02 + 29 0.1661438393E+03 -0.1678828196E+04 0.1899649729E+02 + 29 0.1662170967E+03 -0.1678237423E+04 0.1900183657E+02 + 29 0.1661679510E+03 -0.1678548387E+04 0.1899990157E+02 + 29 0.1661848512E+03 -0.1678338935E+04 0.1900080589E+02 + 29 0.1661823376E+03 -0.1678301562E+04 0.1900114817E+02 + 29 0.1661749187E+03 -0.1678482015E+04 0.1899927907E+02 + 29 0.1662320281E+03 -0.1678278973E+04 0.1900194456E+02 + 29 0.1661983448E+03 -0.1678398203E+04 0.1900055344E+02 + 29 0.1661267582E+03 -0.1678626949E+04 0.1900078861E+02 + 29 0.1661470525E+03 -0.1678646201E+04 0.1899822978E+02 + 29 0.1662032646E+03 -0.1678348942E+04 0.1899972923E+02 + 29 0.1661823217E+03 -0.1678379729E+04 0.1899997468E+02 + 29 0.1661796050E+03 -0.1678608518E+04 0.1899794406E+02 + 29 0.1661322990E+03 -0.1678792547E+04 0.1899814735E+02 + 29 0.1661541424E+03 -0.1678412503E+04 0.1900085594E+02 + 29 0.1661386544E+03 -0.1678832483E+04 0.1899617750E+02 + 29 0.1662062585E+03 -0.1678284074E+04 0.1900124654E+02 + 29 0.1662342169E+03 -0.1678197684E+04 0.1900166073E+02 + 29 0.1661673439E+03 -0.1678623918E+04 0.1899810407E+02 + 29 0.1661818480E+03 -0.1678233701E+04 0.1900263568E+02 + 29 0.1661309259E+03 -0.1678668336E+04 0.1899784589E+02 + 29 0.1662029452E+03 -0.1678313799E+04 0.1900055047E+02 + 29 0.1661373491E+03 -0.1678638358E+04 0.1899912423E+02 + 29 0.1661689456E+03 -0.1678486717E+04 0.1900067732E+02 + 29 0.1661686467E+03 -0.1678365627E+04 0.1900219172E+02 + 29 0.1661716103E+03 -0.1678420304E+04 0.1899949375E+02 + 29 0.1661865567E+03 -0.1678408028E+04 0.1899933493E+02 + 29 0.1662167273E+03 -0.1678445259E+04 0.1899893939E+02 + 29 0.1662639726E+03 -0.1678220693E+04 0.1900177961E+02 + 29 0.1661928850E+03 -0.1678344197E+04 0.1900001229E+02 + 29 0.1661603722E+03 -0.1678414223E+04 0.1900065709E+02 + 29 0.1661617966E+03 -0.1678520996E+04 0.1900114802E+02 + 29 0.1662046787E+03 -0.1678337855E+04 0.1900034859E+02 + 29 0.1661742987E+03 -0.1678472199E+04 0.1899895970E+02 + 29 0.1662094539E+03 -0.1678281617E+04 0.1900152713E+02 + 29 0.1661726966E+03 -0.1678511493E+04 0.1899932345E+02 + 29 0.1661995769E+03 -0.1678360456E+04 0.1900082829E+02 + 29 0.1661645155E+03 -0.1678477056E+04 0.1900019834E+02 + 29 0.1661465408E+03 -0.1678624925E+04 0.1899853050E+02 + 29 0.1662405900E+03 -0.1678102699E+04 0.1900151086E+02 + 29 0.1661802689E+03 -0.1678459853E+04 0.1899946417E+02 + 29 0.1661950478E+03 -0.1678431220E+04 0.1899845830E+02 + 29 0.1662105416E+03 -0.1678226172E+04 0.1900172382E+02 + 29 0.1661679306E+03 -0.1678372839E+04 0.1900012670E+02 + 29 0.1661182466E+03 -0.1678630685E+04 0.1899874874E+02 + 29 0.1661528802E+03 -0.1678488929E+04 0.1900003322E+02 + 29 0.1661921823E+03 -0.1678305479E+04 0.1900138161E+02 + 29 0.1662161431E+03 -0.1678200668E+04 0.1900127776E+02 + 29 0.1661456042E+03 -0.1678490953E+04 0.1899947248E+02 + 29 0.1661553706E+03 -0.1678681002E+04 0.1899877194E+02 + 29 0.1661343865E+03 -0.1678521541E+04 0.1900065696E+02 + 29 0.1661908236E+03 -0.1678432368E+04 0.1899964373E+02 + 29 0.1661554532E+03 -0.1678501979E+04 0.1899893766E+02 + 29 0.1661873655E+03 -0.1678354628E+04 0.1900184185E+02 + 29 0.1661957320E+03 -0.1678490988E+04 0.1899896312E+02 + 29 0.1661612571E+03 -0.1678521734E+04 0.1899961427E+02 + 29 0.1661993521E+03 -0.1678338743E+04 0.1899990852E+02 + 29 0.1661809625E+03 -0.1678232540E+04 0.1900254451E+02 + 29 0.1661821593E+03 -0.1678443088E+04 0.1899942569E+02 + 29 0.1661378254E+03 -0.1678737732E+04 0.1899793606E+02 + 29 0.1662056671E+03 -0.1678258125E+04 0.1900214867E+02 + 29 0.1661966660E+03 -0.1678451248E+04 0.1899894283E+02 + 29 0.1661792238E+03 -0.1678486714E+04 0.1899971485E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3100000000E+02, Etot,Ep,Ek (eV) = -0.3576796015E+06 -0.3576809923E+06 0.1390799098E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3100000000E+02 0.14944E+03 0.30000E+03 0.21160E+03 0.10000E+03 0.65596E+04 + TOTAL MOMENTUM + 0.82200E+00 -0.76945E+00 0.34942E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1126924711E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731602E+03 -0.772980E+00 -0.148072E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.772974E+00 0.731559E+03 -0.280572E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.148030E+00 -0.280550E+00 0.732076E+03 + Pressure Internal(Hartree/bohr^3) + -0.4660959790E-02 0.4924553741E-05 0.9432180594E-06 + 0.4924553741E-05 -0.4660687796E-02 0.1787424827E-05 + 0.9432180594E-06 0.1787424827E-05 -0.4663981692E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997874571222794 0.998843897667029 0.005203991258368 1 1 1 + 29 0.163660776407470 0.172645895413870 0.993408372237884 1 1 1 + 29 0.160732152878949 0.995711900091259 0.249883900484797 1 1 1 + 29 0.004993774295940 0.163202560381725 0.257449526651898 1 1 1 + 29 0.993471240409133 0.001422149657917 0.489056693774511 1 1 1 + 29 0.162932920960496 0.162415947445064 0.496965941849554 1 1 1 + 29 0.171551441633959 0.996776123807009 0.741725089110349 1 1 1 + 29 0.003174874333481 0.167439182949105 0.740870083158075 1 1 1 + 29 0.997726111817952 0.327770591238788 0.003101852468915 1 1 1 + 29 0.159359289489606 0.493499523773132 0.009782425159192 1 1 1 + 29 0.172352773890084 0.333929432326528 0.261601954896961 1 1 1 + 29 0.003438208495054 0.505396810244953 0.253838664223705 1 1 1 + 29 0.001009689437716 0.334541323291973 0.507593312628988 1 1 1 + 29 0.163660108009470 0.497443556347744 0.508595502641323 1 1 1 + 29 0.174028910806304 0.334241000233960 0.744412346653314 1 1 1 + 29 0.994089286407278 0.493247152395306 0.751382542532472 1 1 1 + 29 0.998530921330943 0.672991020837075 0.995333988456863 1 1 1 + 29 0.163194462889727 0.828925297841567 0.996670425860261 1 1 1 + 29 0.169839198251318 0.666011187363566 0.259966958410321 1 1 1 + 29 0.996527581813236 0.831494709912842 0.255859967412094 1 1 1 + 29 0.997518698966330 0.664121441137072 0.506306321685202 1 1 1 + 29 0.173749613725195 0.834102053323214 0.497896030201625 1 1 1 + 29 0.159597137779816 0.663202680159966 0.758215392997400 1 1 1 + 29 0.998394964140665 0.838082417692105 0.740820654990653 1 1 1 + 29 0.336100971651600 0.006780010087702 0.005077369038953 1 1 1 + 29 0.505284120280027 0.161768929640004 0.987958566462062 1 1 1 + 29 0.504902138611556 0.994709317039772 0.242583357412186 1 1 1 + 29 0.327662398785312 0.168981310059029 0.257403005676462 1 1 1 + 29 0.336219087888861 0.000899845952327 0.500355748665450 1 1 1 + 29 0.506649129345926 0.170638390810552 0.495696957341539 1 1 1 + 29 0.505861632034005 0.996122028025745 0.739753393355093 1 1 1 + 29 0.335811294951970 0.160766392852972 0.752302501896895 1 1 1 + 29 0.328523339958225 0.325464269382341 0.009678868703149 1 1 1 + 29 0.501081760878366 0.496784646502321 0.006731621659444 1 1 1 + 29 0.503464751131713 0.332185154610946 0.239046260877623 1 1 1 + 29 0.332299546519701 0.501318502161418 0.255813079722549 1 1 1 + 29 0.337313972358061 0.338545760389585 0.495429284736560 1 1 1 + 29 0.495462919508020 0.493140636808515 0.507100022279727 1 1 1 + 29 0.503752311313161 0.337502066968269 0.753577195480917 1 1 1 + 29 0.337496680463699 0.497973090177083 0.759742102571388 1 1 1 + 29 0.338617664825595 0.671576308693163 0.010598641294464 1 1 1 + 29 0.503326963524025 0.833112590178573 0.010070014172412 1 1 1 + 29 0.496113708284664 0.667985232574769 0.255744211860196 1 1 1 + 29 0.335078373937966 0.836664037387445 0.259753230533937 1 1 1 + 29 0.337575536940415 0.661420597168095 0.507739818806717 1 1 1 + 29 0.496840653410344 0.837469181980570 0.495716889047615 1 1 1 + 29 0.494833581758075 0.661934660661738 0.758827980832918 1 1 1 + 29 0.339742066471758 0.834361041892570 0.753479280494468 1 1 1 + 29 0.661917540849720 0.001386991703147 0.990422604567314 1 1 1 + 29 0.833409802398120 0.164340473669323 0.005679299462515 1 1 1 + 29 0.829665808893608 0.003562653872365 0.240629021492236 1 1 1 + 29 0.659773723114005 0.166762734357179 0.246620282206962 1 1 1 + 29 0.670452710821045 0.003632104684075 0.495813334467138 1 1 1 + 29 0.831352233965398 0.167412904431611 0.500907173747602 1 1 1 + 29 0.826333572864589 0.994168398818437 0.745837394471373 1 1 1 + 29 0.668303694676422 0.172931084362994 0.757223769014762 1 1 1 + 29 0.672004208933284 0.329180329804895 0.001424320882187 1 1 1 + 29 0.840126297300785 0.498612121586531 0.006091916161308 1 1 1 + 29 0.825936276742937 0.328521941926766 0.245455300623507 1 1 1 + 29 0.662268639202790 0.503452668633325 0.243100668525992 1 1 1 + 29 0.661378962861626 0.338365209384603 0.509714791818402 1 1 1 + 29 0.836304074592253 0.498967809042391 0.494378219477715 1 1 1 + 29 0.837116237489824 0.338721056858712 0.752869724452721 1 1 1 + 29 0.664838299199810 0.504768803811735 0.741103465091275 1 1 1 + 29 0.672069800621703 0.665911253059676 0.992525192879497 1 1 1 + 29 0.834237287481423 0.835343836356836 0.008147182690952 1 1 1 + 29 0.831594519391335 0.671990009652902 0.247531055728745 1 1 1 + 29 0.662130722380317 0.838114805821703 0.256389802699484 1 1 1 + 29 0.672571792218791 0.662413270801186 0.497149821450538 1 1 1 + 29 0.838083880980543 0.826678586487145 0.498936921837335 1 1 1 + 29 0.831729904126462 0.670240058762638 0.756621830606561 1 1 1 + 29 0.667318242814571 0.837375538387595 0.757216216149267 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002125428777207 -0.001156102332971 0.005203991258368 1 1 1 + 29 0.163660776407469 0.172645895413870 -0.006591627762116 1 1 1 + 29 0.160732152878949 -0.004288099908741 0.249883900484798 1 1 1 + 29 0.004993774295940 0.163202560381724 0.257449526651898 1 1 1 + 29 -0.006528759590867 0.001422149657917 0.489056693774511 1 1 1 + 29 0.162932920960496 0.162415947445064 0.496965941849554 1 1 1 + 29 0.171551441633958 -0.003223876192991 0.741725089110350 1 1 1 + 29 0.003174874333480 0.167439182949104 0.740870083158075 1 1 1 + 29 -0.002273888182048 0.327770591238788 0.003101852468916 1 1 1 + 29 0.159359289489606 0.493499523773132 0.009782425159192 1 1 1 + 29 0.172352773890084 0.333929432326528 0.261601954896961 1 1 1 + 29 0.003438208495054 0.505396810244953 0.253838664223705 1 1 1 + 29 0.001009689437716 0.334541323291973 0.507593312628988 1 1 1 + 29 0.163660108009470 0.497443556347745 0.508595502641323 1 1 1 + 29 0.174028910806304 0.334241000233960 0.744412346653314 1 1 1 + 29 -0.005910713592721 0.493247152395306 0.751382542532472 1 1 1 + 29 -0.001469078669057 0.672991020837075 -0.004666011543136 1 1 1 + 29 0.163194462889727 0.828925297841567 -0.003329574139739 1 1 1 + 29 0.169839198251318 0.666011187363566 0.259966958410321 1 1 1 + 29 -0.003472418186765 0.831494709912842 0.255859967412094 1 1 1 + 29 -0.002481301033669 0.664121441137073 0.506306321685202 1 1 1 + 29 0.173749613725195 0.834102053323214 0.497896030201625 1 1 1 + 29 0.159597137779816 0.663202680159966 0.758215392997400 1 1 1 + 29 -0.001605035859335 0.838082417692105 0.740820654990654 1 1 1 + 29 0.336100971651600 0.006780010087702 0.005077369038953 1 1 1 + 29 0.505284120280027 0.161768929640004 -0.012041433537938 1 1 1 + 29 0.504902138611556 -0.005290682960228 0.242583357412186 1 1 1 + 29 0.327662398785313 0.168981310059029 0.257403005676462 1 1 1 + 29 0.336219087888861 0.000899845952327 0.500355748665450 1 1 1 + 29 0.506649129345925 0.170638390810551 0.495696957341539 1 1 1 + 29 0.505861632034006 -0.003877971974256 0.739753393355093 1 1 1 + 29 0.335811294951970 0.160766392852973 0.752302501896896 1 1 1 + 29 0.328523339958225 0.325464269382341 0.009678868703149 1 1 1 + 29 0.501081760878367 0.496784646502322 0.006731621659444 1 1 1 + 29 0.503464751131713 0.332185154610947 0.239046260877624 1 1 1 + 29 0.332299546519701 0.501318502161418 0.255813079722548 1 1 1 + 29 0.337313972358061 0.338545760389585 0.495429284736560 1 1 1 + 29 0.495462919508021 0.493140636808514 0.507100022279726 1 1 1 + 29 0.503752311313161 0.337502066968269 0.753577195480917 1 1 1 + 29 0.337496680463699 0.497973090177082 0.759742102571387 1 1 1 + 29 0.338617664825595 0.671576308693163 0.010598641294464 1 1 1 + 29 0.503326963524025 0.833112590178573 0.010070014172412 1 1 1 + 29 0.496113708284664 0.667985232574769 0.255744211860196 1 1 1 + 29 0.335078373937966 0.836664037387445 0.259753230533937 1 1 1 + 29 0.337575536940415 0.661420597168095 0.507739818806717 1 1 1 + 29 0.496840653410344 0.837469181980571 0.495716889047615 1 1 1 + 29 0.494833581758076 0.661934660661738 0.758827980832917 1 1 1 + 29 0.339742066471758 0.834361041892570 0.753479280494468 1 1 1 + 29 0.661917540849719 0.001386991703147 -0.009577395432685 1 1 1 + 29 0.833409802398120 0.164340473669322 0.005679299462515 1 1 1 + 29 0.829665808893608 0.003562653872365 0.240629021492236 1 1 1 + 29 0.659773723114005 0.166762734357179 0.246620282206962 1 1 1 + 29 0.670452710821046 0.003632104684075 0.495813334467138 1 1 1 + 29 0.831352233965398 0.167412904431610 0.500907173747602 1 1 1 + 29 0.826333572864589 -0.005831601181563 0.745837394471373 1 1 1 + 29 0.668303694676422 0.172931084362995 0.757223769014761 1 1 1 + 29 0.672004208933284 0.329180329804895 0.001424320882187 1 1 1 + 29 0.840126297300785 0.498612121586531 0.006091916161308 1 1 1 + 29 0.825936276742937 0.328521941926766 0.245455300623507 1 1 1 + 29 0.662268639202790 0.503452668633325 0.243100668525993 1 1 1 + 29 0.661378962861626 0.338365209384603 0.509714791818402 1 1 1 + 29 0.836304074592253 0.498967809042390 0.494378219477716 1 1 1 + 29 0.837116237489824 0.338721056858713 0.752869724452721 1 1 1 + 29 0.664838299199810 0.504768803811735 0.741103465091275 1 1 1 + 29 0.672069800621702 0.665911253059676 -0.007474807120503 1 1 1 + 29 0.834237287481423 0.835343836356835 0.008147182690952 1 1 1 + 29 0.831594519391335 0.671990009652902 0.247531055728745 1 1 1 + 29 0.662130722380317 0.838114805821702 0.256389802699484 1 1 1 + 29 0.672571792218791 0.662413270801186 0.497149821450538 1 1 1 + 29 0.838083880980543 0.826678586487145 0.498936921837335 1 1 1 + 29 0.831729904126461 0.670240058762638 0.756621830606561 1 1 1 + 29 0.667318242814571 0.837375538387595 0.757216216149267 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.267832231494749 -0.119621446011162 0.583281519923489 + 29 -0.004376751753716 0.703908626076043 -0.294359863979649 + 29 -0.615131075998939 -0.115316720237281 0.200285135902645 + 29 0.472871159106552 -0.601303743996912 0.472326322756313 + 29 -0.143890708959823 0.291885265402334 -0.632146776581029 + 29 -0.492967838638228 -0.180771370034881 -0.381156846814282 + 29 0.426824476638337 -0.151750310048056 -0.525884193369931 + 29 0.372157965725823 0.354502717160610 -0.482607327127214 + 29 -0.184884650504856 -0.145626100564771 -0.160226771721672 + 29 -0.475973307356860 -0.362272706017549 0.419551760605395 + 29 0.807525505033306 0.004345753021778 0.244920363377769 + 29 0.289924061585945 0.385917027125227 0.015166973979184 + 29 0.135568111152088 0.202584123504346 0.689048179825395 + 29 -0.311427498559233 -0.415959413157878 0.067686325005340 + 29 0.284303422739026 0.196117612390450 -0.272235887135549 + 29 -0.551026717733142 -0.620739084667520 -0.229772191212877 + 29 0.021877504236390 0.468441451365570 -0.364277390851614 + 29 -0.375479515805065 -0.474111935213180 -0.231270910849094 + 29 0.155336588970088 -0.161557832064590 0.309014058781213 + 29 -0.447467168957934 0.067874171839491 0.185126168027961 + 29 -0.311504330511751 -0.089596697690735 0.064202845764675 + 29 0.493577527759408 0.277203500093269 -0.379097200371531 + 29 -0.624218131587286 0.024040610209748 0.307848220722172 + 29 -0.231898010082201 0.042448110852341 -0.335827144248575 + 29 0.330733452465750 0.561883615013908 0.064317754757352 + 29 0.559192498178059 -0.469733662183126 -0.454206074767000 + 29 0.502317525049405 -0.870454588290098 -0.487816596883507 + 29 -0.546363784968665 0.483284719458365 0.144513292744838 + 29 -0.026621217178834 -0.273298198613694 0.196293542470488 + 29 0.569377414361962 0.239613358201352 -0.293752455973418 + 29 0.323521988104952 -0.405477938669008 -0.269827168620715 + 29 -0.039899552918569 -0.526729609785692 0.407483037416126 + 29 -0.524909080630242 -0.524475568011890 0.476754015134859 + 29 0.114732594434535 -0.247375646694747 0.238485565713036 + 29 0.311587257722362 0.028849263644400 -0.427997610385165 + 29 -0.087927944950633 0.081968733610365 0.381092302440520 + 29 0.049081633053648 0.656824372340397 -0.469690301058956 + 29 -0.449927190263829 -0.721632722887751 0.556827591921390 + 29 0.472328370044809 0.490362865743247 -0.342116305568024 + 29 0.617273680319618 -0.073213524180670 -0.209290888046083 + 29 0.614044795938587 0.356809901316493 0.279495248429648 + 29 0.229224531422269 0.125198706312853 0.595714543821128 + 29 -0.509310074902730 0.191813609991074 -0.058807586812483 + 29 0.267215714130549 0.130083929298336 0.634348416276521 + 29 0.436302767151019 -0.307921945168317 -0.086650345965295 + 29 -0.523995208807307 0.535542600099374 -0.470445988291864 + 29 -0.614735040450119 -0.472881493123104 0.254290061987415 + 29 0.353955562138007 0.126308614450540 -0.124774692069055 + 29 -0.544438505882502 0.118853758419031 -0.456380632380395 + 29 -0.183315932551972 0.052788685170052 0.549807668090457 + 29 0.030527422638754 0.200124561154019 -0.519694192548054 + 29 -0.498093014198002 0.112035575560860 -0.067321601313875 + 29 0.157841059885136 0.224398666997318 -0.134444654343324 + 29 0.073239435910119 -0.283902987902317 0.016803040338304 + 29 -0.651947081511693 -0.600497697389484 -0.176767702750028 + 29 -0.244214949075236 0.375081157494693 0.653657200607488 + 29 0.283810360307626 -0.650694818436197 0.283990928348810 + 29 0.456656665865473 -0.208825240671394 0.014169002335997 + 29 -0.534000740618462 -0.322110888339865 -0.629787336145979 + 29 -0.409246614285595 0.226451317779236 -0.385913161230773 + 29 -0.681782800890123 0.219383635564927 0.647919784594408 + 29 0.329288382149886 0.041383932036930 0.056853932354097 + 29 0.563362245506911 0.560338648863501 0.095482490967765 + 29 -0.374479425529200 0.236281034975357 -0.672832141383610 + 29 0.505096443816397 -0.042693445605596 -0.481728481015659 + 29 0.257030178153806 -0.107456809430329 0.389291089215494 + 29 -0.055986121946264 0.550353018691794 0.022238281890618 + 29 -0.663093769077770 0.549306534720007 0.191763929574896 + 29 0.653076964050735 -0.414275009552016 -0.130435230381297 + 29 0.718791287068536 -0.559808041613164 -0.028331769252792 + 29 -0.251520866728886 0.285467196126858 0.284676713371911 + 29 0.208577922955848 0.739472615239914 0.624168718149103 + Velocity (bohr/fs) + 29 -0.000387817629657 -0.000256424995595 -0.000568166514639 + 29 -0.003404121040752 0.001652392381785 -0.002610913962375 + 29 -0.001948668846745 -0.003734558678195 -0.001682332265289 + 29 0.002198724170780 0.000715930424128 0.002053904638900 + 29 -0.005739887230647 -0.000691024788615 -0.003142611394818 + 29 -0.000437398995920 -0.002962826109861 0.000355538086313 + 29 0.001951477869188 -0.002364431757523 -0.002290569066255 + 29 0.000825428690547 -0.001739901648826 -0.003048157049321 + 29 -0.000816905761941 -0.004986852785259 0.003347170200881 + 29 -0.004368802851620 -0.004121514693643 0.003873129706949 + 29 0.000324738714389 0.000563085135304 0.006429802773121 + 29 0.001454602097126 0.002798003487757 0.002442355015759 + 29 0.000066144786716 -0.000080194843116 0.000303947071124 + 29 -0.001233168650483 0.000127020077559 0.005545014110674 + 29 0.005983073375931 -0.000070707829383 -0.002171703441872 + 29 -0.002566906033348 -0.002802154805436 0.002474523123285 + 29 -0.001612919630523 0.003367806268896 -0.000864306066929 + 29 -0.000985585494740 -0.001382035410547 -0.000670635685482 + 29 0.002259476412872 0.000471410890765 0.004816487248699 + 29 -0.000678554071782 -0.002447017559042 0.002965712348641 + 29 -0.000367935190031 -0.002053336177116 0.003847245481742 + 29 0.003909595689413 -0.001151304073096 0.000825591927993 + 29 -0.003130287246945 -0.003777352805962 0.003485994427312 + 29 -0.000206204645423 0.004968911644829 -0.004416365245283 + 29 0.000684748893005 0.003240004580636 0.003225242338830 + 29 0.001600712281030 -0.001995049557919 -0.005194145466168 + 29 0.001643713829944 0.000433479085347 -0.002019352799835 + 29 -0.002019984315879 -0.001025324704147 0.004252882283300 + 29 0.003230733044059 0.003134112239166 -0.001228775607958 + 29 0.002952819107254 0.002397494049219 -0.001259687398692 + 29 0.003862983326128 -0.001597714729416 -0.005453525393334 + 29 0.002991954758543 -0.002518802815166 -0.001320938729675 + 29 -0.001266451138475 -0.004579113817434 0.003321652579419 + 29 0.000411889003322 -0.002054365046230 0.003118178087446 + 29 0.001515997773866 -0.001317696392464 -0.005030918377441 + 29 -0.000377507993888 0.000952988556353 0.001484463492563 + 29 0.003738752574241 0.000917404926096 -0.000057542986839 + 29 -0.001740197897435 -0.002348129503614 0.000881160982772 + 29 0.000552617847427 0.000948333816497 0.004962614045317 + 29 0.000076047533963 -0.001663934437885 0.008215964144631 + 29 0.001301258757343 0.002699774100077 0.005374150067915 + 29 0.001869253269861 -0.001071577049914 0.002900306750249 + 29 -0.000477918319678 -0.000024452915010 0.004291464697587 + 29 -0.000296770032075 0.002735184264328 0.002500342752474 + 29 0.001500782736763 -0.003555894680472 0.005843173381723 + 29 0.000376150925436 0.000671770473333 0.000382778657934 + 29 -0.001159358072100 -0.001472928862438 0.004171724266356 + 29 0.004339076450334 -0.000011865004979 0.003288480564587 + 29 -0.001297755739826 0.000724709696564 -0.003570146716802 + 29 0.001417167370866 -0.002922774871277 0.000261232173527 + 29 -0.004393168534940 0.002241721919859 -0.003183046872768 + 29 -0.004099894388650 -0.000732150733244 -0.001556323148166 + 29 0.003101835293796 0.002286246065410 -0.002028009031800 + 29 -0.002738386950972 0.002682274757347 0.000586943486738 + 29 -0.002886746282343 -0.002027210963152 -0.001647061435251 + 29 0.003424922441394 0.004150145043797 0.000870196577233 + 29 0.003672172757846 -0.000017464850367 -0.001115508020348 + 29 0.003990826907504 0.000081153876288 0.003862326597346 + 29 -0.003963146726912 -0.002812905117378 0.001216734725723 + 29 -0.002046966282622 0.002200565667768 -0.002304326372829 + 29 -0.000807635493582 0.003721890576657 0.002422152170048 + 29 0.000949178129149 -0.001382940878832 -0.004444249850658 + 29 0.000058482458246 0.001895463546929 0.001384485271851 + 29 0.000683332508685 0.003374260138954 -0.001642868010754 + 29 0.002327919660084 -0.000459237899655 -0.002021444163564 + 29 -0.000719081301025 0.002778650383260 0.003307999281672 + 29 -0.001502602146354 0.002027456073163 -0.001986468659128 + 29 -0.000289800654000 0.001380471848388 0.003215858500170 + 29 0.001539218839413 -0.001554906779398 -0.001034797789351 + 29 0.000306562388182 -0.003067846309083 -0.000713147724406 + 29 -0.000168284891423 0.001745899256097 0.002887061977231 + 29 -0.000829404001487 -0.000602909421719 0.000837315887148 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661379506E+03 -0.1678644237E+04 0.1899892192E+02 + 29 0.1661810545E+03 -0.1678509251E+04 0.1900005430E+02 + 29 0.1661758274E+03 -0.1678454215E+04 0.1900022176E+02 + 29 0.1661950211E+03 -0.1678347918E+04 0.1900110866E+02 + 29 0.1662122818E+03 -0.1678339032E+04 0.1900054247E+02 + 29 0.1662111364E+03 -0.1678262281E+04 0.1900151221E+02 + 29 0.1661492095E+03 -0.1678614401E+04 0.1900065258E+02 + 29 0.1661518357E+03 -0.1678709204E+04 0.1899738551E+02 + 29 0.1661759622E+03 -0.1678498551E+04 0.1899927721E+02 + 29 0.1661443861E+03 -0.1678834599E+04 0.1899642665E+02 + 29 0.1662176917E+03 -0.1678236305E+04 0.1900186122E+02 + 29 0.1661695904E+03 -0.1678553366E+04 0.1899994687E+02 + 29 0.1661848752E+03 -0.1678335317E+04 0.1900079774E+02 + 29 0.1661835634E+03 -0.1678301216E+04 0.1900120060E+02 + 29 0.1661760345E+03 -0.1678494790E+04 0.1899929576E+02 + 29 0.1662330147E+03 -0.1678272346E+04 0.1900194210E+02 + 29 0.1661995551E+03 -0.1678397831E+04 0.1900056232E+02 + 29 0.1661267568E+03 -0.1678631038E+04 0.1900086068E+02 + 29 0.1661476150E+03 -0.1678656185E+04 0.1899824245E+02 + 29 0.1662040070E+03 -0.1678349750E+04 0.1899968101E+02 + 29 0.1661830827E+03 -0.1678382272E+04 0.1899997625E+02 + 29 0.1661807242E+03 -0.1678614057E+04 0.1899791356E+02 + 29 0.1661329584E+03 -0.1678791176E+04 0.1899812805E+02 + 29 0.1661543878E+03 -0.1678420103E+04 0.1900091212E+02 + 29 0.1661388978E+03 -0.1678832043E+04 0.1899602997E+02 + 29 0.1662081246E+03 -0.1678288947E+04 0.1900135634E+02 + 29 0.1662355937E+03 -0.1678196254E+04 0.1900166427E+02 + 29 0.1661685731E+03 -0.1678620210E+04 0.1899804821E+02 + 29 0.1661825311E+03 -0.1678226630E+04 0.1900270527E+02 + 29 0.1661313996E+03 -0.1678670694E+04 0.1899780465E+02 + 29 0.1662046426E+03 -0.1678321096E+04 0.1900060880E+02 + 29 0.1661373438E+03 -0.1678640196E+04 0.1899915412E+02 + 29 0.1661690222E+03 -0.1678485208E+04 0.1900069404E+02 + 29 0.1661704162E+03 -0.1678360786E+04 0.1900227981E+02 + 29 0.1661725360E+03 -0.1678419507E+04 0.1899945598E+02 + 29 0.1661867624E+03 -0.1678406852E+04 0.1899928424E+02 + 29 0.1662185680E+03 -0.1678444665E+04 0.1899888492E+02 + 29 0.1662652108E+03 -0.1678212534E+04 0.1900174188E+02 + 29 0.1661929114E+03 -0.1678342591E+04 0.1899996222E+02 + 29 0.1661606402E+03 -0.1678414652E+04 0.1900067513E+02 + 29 0.1661626284E+03 -0.1678526062E+04 0.1900122808E+02 + 29 0.1662050273E+03 -0.1678333719E+04 0.1900028832E+02 + 29 0.1661747937E+03 -0.1678476520E+04 0.1899896217E+02 + 29 0.1662106659E+03 -0.1678278753E+04 0.1900154534E+02 + 29 0.1661729288E+03 -0.1678502986E+04 0.1899922270E+02 + 29 0.1662005097E+03 -0.1678362895E+04 0.1900085030E+02 + 29 0.1661652433E+03 -0.1678473060E+04 0.1900020832E+02 + 29 0.1661464493E+03 -0.1678637380E+04 0.1899852177E+02 + 29 0.1662420215E+03 -0.1678097276E+04 0.1900154851E+02 + 29 0.1661812980E+03 -0.1678454511E+04 0.1899942462E+02 + 29 0.1661965306E+03 -0.1678425391E+04 0.1899841759E+02 + 29 0.1662123062E+03 -0.1678223243E+04 0.1900176611E+02 + 29 0.1661691648E+03 -0.1678361124E+04 0.1900005912E+02 + 29 0.1661184210E+03 -0.1678635088E+04 0.1899878572E+02 + 29 0.1661537219E+03 -0.1678488988E+04 0.1900005110E+02 + 29 0.1661933607E+03 -0.1678300376E+04 0.1900141388E+02 + 29 0.1662173517E+03 -0.1678195013E+04 0.1900128531E+02 + 29 0.1661455457E+03 -0.1678491361E+04 0.1899946604E+02 + 29 0.1661562237E+03 -0.1678690480E+04 0.1899878909E+02 + 29 0.1661349304E+03 -0.1678524763E+04 0.1900073647E+02 + 29 0.1661915217E+03 -0.1678427900E+04 0.1899960154E+02 + 29 0.1661553520E+03 -0.1678499111E+04 0.1899886917E+02 + 29 0.1661879579E+03 -0.1678349128E+04 0.1900189084E+02 + 29 0.1661967103E+03 -0.1678493418E+04 0.1899892873E+02 + 29 0.1661625472E+03 -0.1678515284E+04 0.1899960324E+02 + 29 0.1662003392E+03 -0.1678341653E+04 0.1899990096E+02 + 29 0.1661821144E+03 -0.1678227977E+04 0.1900262744E+02 + 29 0.1661829375E+03 -0.1678437418E+04 0.1899939625E+02 + 29 0.1661384827E+03 -0.1678736412E+04 0.1899791876E+02 + 29 0.1662072767E+03 -0.1678258055E+04 0.1900224313E+02 + 29 0.1661977863E+03 -0.1678458412E+04 0.1899893443E+02 + 29 0.1661800983E+03 -0.1678482662E+04 0.1899969737E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3200000000E+02, Etot,Ep,Ek (eV) = -0.3576792553E+06 -0.3576809309E+06 0.1675558413E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3200000000E+02 0.18004E+03 0.30000E+03 0.21062E+03 0.10000E+03 0.67397E+04 + TOTAL MOMENTUM + 0.92023E+00 -0.86147E+00 0.39125E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1176257292E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731402E+03 -0.802869E+00 -0.136562E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.802837E+00 0.731354E+03 -0.268776E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.136530E+00 -0.268807E+00 0.731914E+03 + Pressure Internal(Hartree/bohr^3) + -0.4659685390E-02 0.5114891419E-05 0.8699192208E-06 + 0.5114891419E-05 -0.4659376371E-02 0.1712441528E-05 + 0.8699192208E-06 0.1712441528E-05 -0.4662947624E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997856487779604 0.998831539292230 0.005154024800692 1 1 1 + 29 0.163485648494363 0.172725999981899 0.993209941547245 1 1 1 + 29 0.160636183062912 0.995520544827400 0.249751954850016 1 1 1 + 29 0.005103604801147 0.163243600463517 0.257603100622359 1 1 1 + 29 0.993176900967574 0.001384553352602 0.488820766231183 1 1 1 + 29 0.162913859596256 0.162264758962443 0.496997378450443 1 1 1 + 29 0.171648871901510 0.996655522805803 0.741553810250251 1 1 1 + 29 0.003214745939845 0.167347179274515 0.740639878309480 1 1 1 + 29 0.997685370064524 0.327515011190189 0.003361874153969 1 1 1 + 29 0.159137819614545 0.493289983514082 0.010076964222231 1 1 1 + 29 0.172363840163319 0.333958375412492 0.262095654283825 1 1 1 + 29 0.003511028779861 0.505538084218683 0.254027011714641 1 1 1 + 29 0.001012145537492 0.334535781192151 0.507609549197865 1 1 1 + 29 0.163598831816028 0.497452998929790 0.509022769847144 1 1 1 + 29 0.174334782127374 0.334235991475811 0.744247583313974 1 1 1 + 29 0.993961057326117 0.493107305786654 0.751575940335978 1 1 1 + 29 0.998447775928637 0.673161037228303 0.995271097797736 1 1 1 + 29 0.163146373652335 0.828857498595367 0.996621088915699 1 1 1 + 29 0.169954373730776 0.666036572724298 0.260335466618477 1 1 1 + 29 0.996495793888254 0.831368324704950 0.256086927254516 1 1 1 + 29 0.997501943757797 0.664016413170302 0.506602587789620 1 1 1 + 29 0.173947332149040 0.834040876019935 0.497963725029638 1 1 1 + 29 0.159440431481453 0.663008149082017 0.758481222986194 1 1 1 + 29 0.998385974450724 0.838337795604917 0.740483310162684 1 1 1 + 29 0.336133894082181 0.006942797476360 0.005325626331945 1 1 1 + 29 0.505362576954023 0.161669557253832 0.987562431674179 1 1 1 + 29 0.504983205373835 0.994737704498514 0.242432612603085 1 1 1 + 29 0.327562278887563 0.168925174878508 0.257729737913559 1 1 1 + 29 0.336385510768879 0.001063021038810 0.500258851398265 1 1 1 + 29 0.506797087284671 0.170760079026965 0.495602811000889 1 1 1 + 29 0.506058140398900 0.996042651410737 0.739335306339161 1 1 1 + 29 0.335965524324792 0.160640469123435 0.752196277537844 1 1 1 + 29 0.328461843059871 0.325232316931297 0.009930243909939 1 1 1 + 29 0.501102152792580 0.496680668177344 0.006969789827053 1 1 1 + 29 0.503540579135609 0.332117151153022 0.238662449602179 1 1 1 + 29 0.332280736360014 0.501366965224352 0.255923659274425 1 1 1 + 29 0.337506006278521 0.338588375328329 0.495429766834423 1 1 1 + 29 0.495376522062400 0.493024857057773 0.507162195486384 1 1 1 + 29 0.503777445476389 0.337547436605128 0.753963807374724 1 1 1 + 29 0.337496279879635 0.497887984325944 0.760378423066439 1 1 1 + 29 0.338680329851103 0.671712731694411 0.011010500600660 1 1 1 + 29 0.503421543795055 0.833056577447855 0.010287621986757 1 1 1 + 29 0.496092676207069 0.667982633932761 0.256076053228654 1 1 1 + 29 0.335061236341876 0.836803866806820 0.259939563255277 1 1 1 + 29 0.337649710527039 0.661239780984524 0.508191716408685 1 1 1 + 29 0.496863669949685 0.837500005372754 0.495751364085453 1 1 1 + 29 0.494778223032942 0.661862175909141 0.759147298407149 1 1 1 + 29 0.339962859457271 0.834359548717811 0.753734400764503 1 1 1 + 29 0.661854569652603 0.001423450956330 0.990151836463741 1 1 1 + 29 0.833484003554572 0.164189713865312 0.005693698748368 1 1 1 + 29 0.829439545785980 0.003676602812433 0.240388794295072 1 1 1 + 29 0.659566244456191 0.166724278738636 0.246500867352146 1 1 1 + 29 0.670611212239099 0.003748174975905 0.495658217429240 1 1 1 + 29 0.831210818899252 0.167552904401226 0.500952299237994 1 1 1 + 29 0.826189591701142 0.994068285370319 0.745712123468441 1 1 1 + 29 0.668481630116954 0.173142008284779 0.757284080974905 1 1 1 + 29 0.672191176681789 0.329183978303225 0.001335246600147 1 1 1 + 29 0.840328453472156 0.498617756647078 0.006389870725866 1 1 1 + 29 0.825736085342356 0.328379455305575 0.245555812524089 1 1 1 + 29 0.662166172757703 0.503564315909910 0.242926860639224 1 1 1 + 29 0.661342170504411 0.338555185578706 0.509894947356028 1 1 1 + 29 0.836350613284841 0.498896360845882 0.494034606284815 1 1 1 + 29 0.837115309838520 0.338814671902034 0.752975581283722 1 1 1 + 29 0.664876076880025 0.504940774656331 0.740983717601245 1 1 1 + 29 0.672186053665006 0.665887921395668 0.992374222837272 1 1 1 + 29 0.834198491105177 0.835487562287338 0.008398420910736 1 1 1 + 29 0.831517594479631 0.672090486131374 0.247377502486112 1 1 1 + 29 0.662120444529504 0.838181999144340 0.256635999808204 1 1 1 + 29 0.672646428679469 0.662336158337536 0.497071320671146 1 1 1 + 29 0.838094632081381 0.826524642970144 0.498882176465571 1 1 1 + 29 0.831723002718696 0.670327898840943 0.756841676525354 1 1 1 + 29 0.667274108392945 0.837339348239201 0.757274299408175 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002143512220396 -0.001168460707769 0.005154024800692 1 1 1 + 29 0.163485648494363 0.172725999981899 -0.006790058452756 1 1 1 + 29 0.160636183062912 -0.004479455172601 0.249751954850016 1 1 1 + 29 0.005103604801147 0.163243600463517 0.257603100622359 1 1 1 + 29 -0.006823099032427 0.001384553352603 0.488820766231183 1 1 1 + 29 0.162913859596255 0.162264758962443 0.496997378450443 1 1 1 + 29 0.171648871901509 -0.003344477194196 0.741553810250251 1 1 1 + 29 0.003214745939845 0.167347179274514 0.740639878309480 1 1 1 + 29 -0.002314629935476 0.327515011190189 0.003361874153970 1 1 1 + 29 0.159137819614545 0.493289983514082 0.010076964222230 1 1 1 + 29 0.172363840163319 0.333958375412492 0.262095654283825 1 1 1 + 29 0.003511028779861 0.505538084218683 0.254027011714641 1 1 1 + 29 0.001012145537492 0.334535781192151 0.507609549197864 1 1 1 + 29 0.163598831816028 0.497452998929790 0.509022769847144 1 1 1 + 29 0.174334782127374 0.334235991475812 0.744247583313974 1 1 1 + 29 -0.006038942673882 0.493107305786654 0.751575940335978 1 1 1 + 29 -0.001552224071363 0.673161037228303 -0.004728902202263 1 1 1 + 29 0.163146373652336 0.828857498595368 -0.003378911084302 1 1 1 + 29 0.169954373730776 0.666036572724298 0.260335466618478 1 1 1 + 29 -0.003504206111747 0.831368324704950 0.256086927254515 1 1 1 + 29 -0.002498056242202 0.664016413170302 0.506602587789619 1 1 1 + 29 0.173947332149040 0.834040876019936 0.497963725029637 1 1 1 + 29 0.159440431481452 0.663008149082017 0.758481222986194 1 1 1 + 29 -0.001614025549276 0.838337795604917 0.740483310162684 1 1 1 + 29 0.336133894082181 0.006942797476360 0.005325626331946 1 1 1 + 29 0.505362576954023 0.161669557253832 -0.012437568325821 1 1 1 + 29 0.504983205373836 -0.005262295501486 0.242432612603085 1 1 1 + 29 0.327562278887564 0.168925174878508 0.257729737913560 1 1 1 + 29 0.336385510768879 0.001063021038810 0.500258851398265 1 1 1 + 29 0.506797087284671 0.170760079026965 0.495602811000890 1 1 1 + 29 0.506058140398900 -0.003957348589264 0.739335306339161 1 1 1 + 29 0.335965524324792 0.160640469123436 0.752196277537845 1 1 1 + 29 0.328461843059871 0.325232316931296 0.009930243909939 1 1 1 + 29 0.501102152792581 0.496680668177344 0.006969789827054 1 1 1 + 29 0.503540579135609 0.332117151153022 0.238662449602179 1 1 1 + 29 0.332280736360013 0.501366965224353 0.255923659274424 1 1 1 + 29 0.337506006278521 0.338588375328328 0.495429766834423 1 1 1 + 29 0.495376522062401 0.493024857057773 0.507162195486384 1 1 1 + 29 0.503777445476389 0.337547436605128 0.753963807374724 1 1 1 + 29 0.337496279879635 0.497887984325943 0.760378423066438 1 1 1 + 29 0.338680329851103 0.671712731694411 0.011010500600660 1 1 1 + 29 0.503421543795055 0.833056577447855 0.010287621986757 1 1 1 + 29 0.496092676207070 0.667982633932761 0.256076053228654 1 1 1 + 29 0.335061236341876 0.836803866806820 0.259939563255277 1 1 1 + 29 0.337649710527039 0.661239780984523 0.508191716408685 1 1 1 + 29 0.496863669949685 0.837500005372754 0.495751364085452 1 1 1 + 29 0.494778223032942 0.661862175909142 0.759147298407148 1 1 1 + 29 0.339962859457270 0.834359548717811 0.753734400764503 1 1 1 + 29 0.661854569652602 0.001423450956330 -0.009848163536258 1 1 1 + 29 0.833484003554571 0.164189713865311 0.005693698748367 1 1 1 + 29 0.829439545785980 0.003676602812433 0.240388794295073 1 1 1 + 29 0.659566244456191 0.166724278738636 0.246500867352146 1 1 1 + 29 0.670611212239100 0.003748174975905 0.495658217429240 1 1 1 + 29 0.831210818899253 0.167552904401226 0.500952299237995 1 1 1 + 29 0.826189591701141 -0.005931714629681 0.745712123468441 1 1 1 + 29 0.668481630116954 0.173142008284779 0.757284080974905 1 1 1 + 29 0.672191176681789 0.329183978303225 0.001335246600147 1 1 1 + 29 0.840328453472156 0.498617756647078 0.006389870725866 1 1 1 + 29 0.825736085342356 0.328379455305575 0.245555812524089 1 1 1 + 29 0.662166172757703 0.503564315909909 0.242926860639225 1 1 1 + 29 0.661342170504411 0.338555185578707 0.509894947356029 1 1 1 + 29 0.836350613284841 0.498896360845882 0.494034606284816 1 1 1 + 29 0.837115309838520 0.338814671902035 0.752975581283722 1 1 1 + 29 0.664876076880024 0.504940774656331 0.740983717601245 1 1 1 + 29 0.672186053665005 0.665887921395668 -0.007625777162728 1 1 1 + 29 0.834198491105177 0.835487562287337 0.008398420910736 1 1 1 + 29 0.831517594479631 0.672090486131374 0.247377502486113 1 1 1 + 29 0.662120444529504 0.838181999144340 0.256635999808204 1 1 1 + 29 0.672646428679469 0.662336158337536 0.497071320671146 1 1 1 + 29 0.838094632081381 0.826524642970144 0.498882176465571 1 1 1 + 29 0.831723002718696 0.670327898840943 0.756841676525354 1 1 1 + 29 0.667274108392945 0.837339348239200 0.757274299408175 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.268933900690033 -0.117922046947168 0.579574550311109 + 29 -0.020421359440629 0.715219909865469 -0.301149825311875 + 29 -0.615770354227589 -0.126655672470909 0.189889624234765 + 29 0.483448217955040 -0.592312259564901 0.476797674075498 + 29 -0.153662534341365 0.283428513372750 -0.632420021724146 + 29 -0.492378662441694 -0.179622970802962 -0.385144421642905 + 29 0.424547602713054 -0.157836372685795 -0.534551089121589 + 29 0.378440396685033 0.349820933370802 -0.489643260082561 + 29 -0.178420957899907 -0.161177971545022 -0.152164131900291 + 29 -0.486334936220406 -0.367283388139794 0.425514529900076 + 29 0.806067245340765 0.005845752249483 0.256964760109444 + 29 0.290942246158664 0.389845429949427 0.016465817550690 + 29 0.136293207599316 0.204867842613503 0.684780225704729 + 29 -0.321234969434016 -0.413975009930854 0.080738155692320 + 29 0.303016555319511 0.205105072219058 -0.280674404174175 + 29 -0.559211501426276 -0.624235195013778 -0.227860837521044 + 29 0.020134757324047 0.474219377577385 -0.368768646046960 + 29 -0.377888841195018 -0.477939037730807 -0.231055839111413 + 29 0.159812528256119 -0.158096760040891 0.315766443303016 + 29 -0.455040666487491 0.062459141328108 0.195491100420250 + 29 -0.309169964344848 -0.095364086551849 0.068588598567541 + 29 0.497735631675484 0.274249677197119 -0.387343101784850 + 29 -0.632891494211443 0.016564637204981 0.308594499980590 + 29 -0.233527755797462 0.061151258688059 -0.353297253027166 + 29 0.335370688483490 0.569671359478506 0.073622556912067 + 29 0.559880389395326 -0.476498753836055 -0.466880879962594 + 29 0.506559240413722 -0.869925075217666 -0.498158971274252 + 29 -0.548538334974609 0.480213706921449 0.157011134046030 + 29 -0.019074101551092 -0.255950262589310 0.191066295676274 + 29 0.574040103398141 0.240886718888754 -0.303091497520728 + 29 0.330557675354056 -0.416842149585561 -0.284291662166102 + 29 -0.031342400775154 -0.534068949215758 0.402976228346695 + 29 -0.522198547850524 -0.530324891716728 0.479024874717931 + 29 0.118573331893918 -0.261993889910502 0.246411275189277 + 29 0.314493785361651 0.027461170969853 -0.447478158101329 + 29 -0.084981467647640 0.089323930401904 0.385151002581248 + 29 0.054084681051678 0.658810367053719 -0.474242077840214 + 29 -0.455723426580462 -0.731283412301641 0.549691298384015 + 29 0.471440070216433 0.491455071758700 -0.326382967670509 + 29 0.617687899801421 -0.077436503151575 -0.193598594849898 + 29 0.617671931801223 0.364395041102198 0.288259739223967 + 29 0.230721440005744 0.121025927353306 0.599541402093685 + 29 -0.509926060258660 0.189550296209727 -0.052079532945493 + 29 0.258486751787191 0.138437605264112 0.641202545571653 + 29 0.441654345599786 -0.319596480394562 -0.081459080893298 + 29 -0.523126487205940 0.542142762999809 -0.468960325693261 + 29 -0.618595549880767 -0.472070053117837 0.258825157377307 + 29 0.365605039562341 0.120681591680935 -0.118987410913517 + 29 -0.548455214704533 0.123574290928877 -0.464245323545600 + 29 -0.178798955794895 0.041787418196154 0.554395990617198 + 29 0.011071398625185 0.202225681588695 -0.532204041466550 + 29 -0.516971510269901 0.108851123905955 -0.062241891959768 + 29 0.170414740789969 0.231926393578264 -0.141123877143346 + 29 0.062660952045636 -0.280514885540968 0.020847999027993 + 29 -0.659345327512985 -0.607277903063611 -0.179552482414125 + 29 -0.235301770971887 0.389245872104835 0.664060389898849 + 29 0.292310088276165 -0.655336512828677 0.276968814406513 + 29 0.466303919015813 -0.204501486650942 0.016847811908086 + 29 -0.540196713753204 -0.326075097682528 -0.626132293104604 + 29 -0.421697253669091 0.235616013497213 -0.395635785590585 + 29 -0.679594269191050 0.226355983449213 0.655864944070260 + 29 0.334063601579260 0.036881719369892 0.042668295989991 + 29 0.559962198591115 0.565780969659412 0.099581535047371 + 29 -0.374378467049367 0.247137758374331 -0.679821461794471 + 29 0.514063826857929 -0.043996687790000 -0.492315354911912 + 29 0.257653735619673 -0.102982607361007 0.403331978042200 + 29 -0.059833412242751 0.560645079934523 0.014546914343658 + 29 -0.664227829417544 0.556678300255821 0.202486617304182 + 29 0.656214549847059 -0.418637262462688 -0.134492136124845 + 29 0.727517690434174 -0.565789409625041 -0.032571341921591 + 29 -0.258048194774173 0.288596800814894 0.296798419535368 + 29 0.205177660647236 0.745837329773551 0.630545318047850 + Velocity (bohr/fs) + 29 -0.000352526811518 -0.000250933897497 -0.000812806762184 + 29 -0.003806875947459 0.001633973327091 -0.002832177679279 + 29 -0.001994247712706 -0.004143757912485 -0.001942557035518 + 29 0.002315909704961 0.000982893279690 0.002154889532746 + 29 -0.006380115689004 -0.000861012896955 -0.003325654427866 + 29 -0.000339831585982 -0.003261860258607 0.000514497722890 + 29 0.002055092035920 -0.002599729091655 -0.002402894108096 + 29 0.000809889094263 -0.002054761489085 -0.003264361041028 + 29 -0.000859228458857 -0.005535746398589 0.003794386799976 + 29 -0.004744231772723 -0.004502797419044 0.004207188930946 + 29 0.000118204982982 0.000628780146434 0.007121357350527 + 29 0.001540003644044 0.003014205874721 0.002729215383153 + 29 0.000032712817465 -0.000151716743269 0.000131381743076 + 29 -0.001284251731398 0.000268363917233 0.006184642588875 + 29 0.006608290234991 -0.000140149739295 -0.002346992401453 + 29 -0.002704660087821 -0.002947518680062 0.002839608129352 + 29 -0.001811923904358 0.003626681754462 -0.000856077741946 + 29 -0.000988750928939 -0.001402339739974 -0.000680436419252 + 29 0.002481394174013 0.000576304532381 0.005296693614605 + 29 -0.000622379704560 -0.002759058439206 0.003262016684639 + 29 -0.000317513425638 -0.002270428909831 0.004286500712416 + 29 0.004225775822777 -0.001372631859478 0.001040707198389 + 29 -0.003312992226633 -0.004234622851424 0.003808579046054 + 29 -0.000160071222254 0.005546555910570 -0.004839006272257 + 29 0.000665254771373 0.003454900232295 0.003589434289642 + 29 0.001621738972545 -0.002089445501512 -0.005674404845138 + 29 0.001686628942741 0.000749835675006 -0.002110608920038 + 29 -0.002094755750071 -0.001294251090591 0.004714926762601 + 29 0.003623498825686 0.003588854006517 -0.001434408046256 + 29 0.003131615199989 0.002610755767530 -0.001319382874526 + 29 0.004224866549889 -0.001663498774106 -0.006020550451249 + 29 0.003360089153269 -0.002658328626119 -0.001601901220343 + 29 -0.001258500767812 -0.004965596781719 0.003573021987254 + 29 0.000425607874758 -0.002222260788655 0.003416836475907 + 29 0.001601857283838 -0.001483618439550 -0.005498619214120 + 29 -0.000396303117772 0.001040754179575 0.001545248266685 + 29 0.004169555336254 0.000826946787722 0.000079091177944 + 29 -0.001810328744748 -0.002407659634517 0.000818166421670 + 29 0.000475131148329 0.000912319415057 0.005656888391543 + 29 -0.000102621958034 -0.001839740526570 0.009258377520762 + 29 0.001269399042430 0.002912540172625 0.005929622907089 + 29 0.002022556565486 -0.001236979829739 0.003064950747122 + 29 -0.000380037544135 -0.000085351867559 0.004820815666727 + 29 -0.000412133270770 0.003021000522776 0.002605015230950 + 29 0.001546532529132 -0.003885143047301 0.006566531109722 + 29 0.000580265303224 0.000588153761427 0.000571308560511 + 29 -0.001110307020561 -0.001505167142588 0.004591908594127 + 29 0.004747860323937 -0.000050831859211 0.003718254728209 + 29 -0.001286582949947 0.000774399222641 -0.003856535947187 + 29 0.001641459831256 -0.003286195196271 0.000124556819316 + 29 -0.004924131221290 0.002448262228041 -0.003403250767600 + 29 -0.004435189342825 -0.000853166614992 -0.001722483929548 + 29 0.003422356138399 0.002489897719207 -0.002228302066010 + 29 -0.003086069939540 0.003088404257088 0.000651313023351 + 29 -0.003032129846607 -0.002085685259727 -0.001789584494040 + 29 0.003906832459499 0.004529560621265 0.000773784095041 + 29 0.004023121251525 0.000179005402341 -0.001334006274386 + 29 0.004327099429365 0.000153683445428 0.004318855632208 + 29 -0.004273121102624 -0.003050282527676 0.001552976360928 + 29 -0.002165089511902 0.002393112249588 -0.002460693418490 + 29 -0.000697114327807 0.004098598238965 0.002513194638981 + 29 0.000961680932414 -0.001559992366411 -0.004990118835173 + 29 -0.000105312487363 0.001950618538277 0.001520166884976 + 29 0.000878785903890 0.003703724916802 -0.001633417725508 + 29 0.002450980202445 -0.000500901240951 -0.002114764018519 + 29 -0.000883202400120 0.003142473855813 0.003582542771361 + 29 -0.001664436983457 0.002100672723734 -0.002229288017135 + 29 -0.000122616370151 0.001377186891537 0.003539962977226 + 29 0.001523982961093 -0.001613968308387 -0.001118097904359 + 29 0.000123290164393 -0.003263088297953 -0.000789053737859 + 29 -0.000110911932662 0.001867122078175 0.003143437355237 + 29 -0.000991355860958 -0.000900721375787 0.000746555176022 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459044E+06 + 29 0.1661379094E+03 -0.1678645369E+04 0.1899887188E+02 + 29 0.1661820654E+03 -0.1678516357E+04 0.1900004830E+02 + 29 0.1661756545E+03 -0.1678450986E+04 0.1900018711E+02 + 29 0.1661952393E+03 -0.1678347668E+04 0.1900113499E+02 + 29 0.1662128878E+03 -0.1678348915E+04 0.1900058214E+02 + 29 0.1662127396E+03 -0.1678265761E+04 0.1900162308E+02 + 29 0.1661492763E+03 -0.1678611318E+04 0.1900065732E+02 + 29 0.1661524005E+03 -0.1678719325E+04 0.1899730884E+02 + 29 0.1661773613E+03 -0.1678514283E+04 0.1899933957E+02 + 29 0.1661452010E+03 -0.1678853843E+04 0.1899640661E+02 + 29 0.1662180228E+03 -0.1678235520E+04 0.1900187681E+02 + 29 0.1661712267E+03 -0.1678554418E+04 0.1899995601E+02 + 29 0.1661849474E+03 -0.1678339664E+04 0.1900083307E+02 + 29 0.1661850014E+03 -0.1678306395E+04 0.1900127802E+02 + 29 0.1661770351E+03 -0.1678499337E+04 0.1899923595E+02 + 29 0.1662339293E+03 -0.1678268672E+04 0.1900195226E+02 + 29 0.1662010152E+03 -0.1678404452E+04 0.1900060349E+02 + 29 0.1661266055E+03 -0.1678630498E+04 0.1900090141E+02 + 29 0.1661481310E+03 -0.1678661900E+04 0.1899820069E+02 + 29 0.1662047811E+03 -0.1678351011E+04 0.1899962186E+02 + 29 0.1661838768E+03 -0.1678383983E+04 0.1899995527E+02 + 29 0.1661818455E+03 -0.1678618823E+04 0.1899784707E+02 + 29 0.1661337986E+03 -0.1678798290E+04 0.1899812660E+02 + 29 0.1661546935E+03 -0.1678427552E+04 0.1900094639E+02 + 29 0.1661394160E+03 -0.1678839827E+04 0.1899592244E+02 + 29 0.1662098272E+03 -0.1678287147E+04 0.1900142714E+02 + 29 0.1662367753E+03 -0.1678190360E+04 0.1900161594E+02 + 29 0.1661701089E+03 -0.1678627034E+04 0.1899804439E+02 + 29 0.1661833519E+03 -0.1678221134E+04 0.1900280168E+02 + 29 0.1661319459E+03 -0.1678677436E+04 0.1899777288E+02 + 29 0.1662058149E+03 -0.1678302165E+04 0.1900051333E+02 + 29 0.1661373393E+03 -0.1678641592E+04 0.1899918204E+02 + 29 0.1661691450E+03 -0.1678494941E+04 0.1900074978E+02 + 29 0.1661725157E+03 -0.1678361701E+04 0.1900239549E+02 + 29 0.1661736298E+03 -0.1678425265E+04 0.1899943336E+02 + 29 0.1661868787E+03 -0.1678408471E+04 0.1899925150E+02 + 29 0.1662203181E+03 -0.1678443752E+04 0.1899882829E+02 + 29 0.1662665777E+03 -0.1678218428E+04 0.1900178099E+02 + 29 0.1661928846E+03 -0.1678347354E+04 0.1899993413E+02 + 29 0.1661609672E+03 -0.1678419150E+04 0.1900070127E+02 + 29 0.1661633674E+03 -0.1678526584E+04 0.1900126340E+02 + 29 0.1662053901E+03 -0.1678337385E+04 0.1900026800E+02 + 29 0.1661751186E+03 -0.1678474685E+04 0.1899890910E+02 + 29 0.1662120610E+03 -0.1678286022E+04 0.1900160907E+02 + 29 0.1661732671E+03 -0.1678505246E+04 0.1899918134E+02 + 29 0.1662014165E+03 -0.1678365878E+04 0.1900086229E+02 + 29 0.1661660294E+03 -0.1678473926E+04 0.1900023354E+02 + 29 0.1661463357E+03 -0.1678644581E+04 0.1899844832E+02 + 29 0.1662435211E+03 -0.1678094694E+04 0.1900158627E+02 + 29 0.1661824909E+03 -0.1678455203E+04 0.1899943346E+02 + 29 0.1661983652E+03 -0.1678429133E+04 0.1899843151E+02 + 29 0.1662141692E+03 -0.1678216677E+04 0.1900179162E+02 + 29 0.1661710093E+03 -0.1678363916E+04 0.1900008094E+02 + 29 0.1661185737E+03 -0.1678636667E+04 0.1899880453E+02 + 29 0.1661545747E+03 -0.1678489263E+04 0.1900005165E+02 + 29 0.1661946797E+03 -0.1678294837E+04 0.1900144850E+02 + 29 0.1662187551E+03 -0.1678197189E+04 0.1900132318E+02 + 29 0.1661455405E+03 -0.1678493245E+04 0.1899946186E+02 + 29 0.1661567179E+03 -0.1678682614E+04 0.1899868419E+02 + 29 0.1661354939E+03 -0.1678524931E+04 0.1900077685E+02 + 29 0.1661922117E+03 -0.1678430135E+04 0.1899960005E+02 + 29 0.1661554700E+03 -0.1678505089E+04 0.1899884380E+02 + 29 0.1661884236E+03 -0.1678342258E+04 0.1900193204E+02 + 29 0.1661975892E+03 -0.1678497987E+04 0.1899888732E+02 + 29 0.1661640987E+03 -0.1678513617E+04 0.1899960383E+02 + 29 0.1662011490E+03 -0.1678336126E+04 0.1899983399E+02 + 29 0.1661833665E+03 -0.1678223422E+04 0.1900270921E+02 + 29 0.1661837359E+03 -0.1678434848E+04 0.1899937585E+02 + 29 0.1661392074E+03 -0.1678734853E+04 0.1899788655E+02 + 29 0.1662085929E+03 -0.1678246032E+04 0.1900225389E+02 + 29 0.1661985786E+03 -0.1678449263E+04 0.1899882751E+02 + 29 0.1661811355E+03 -0.1678485187E+04 0.1899970783E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3300000000E+02, Etot,Ep,Ek (eV) = -0.3576788201E+06 -0.3576808685E+06 0.2048414454E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3300000000E+02 0.22010E+03 0.30000E+03 0.21090E+03 0.10000E+03 0.69598E+04 + TOTAL MOMENTUM + 0.10352E+01 -0.96928E+00 0.44024E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1209114579E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731345E+03 -0.839887E+00 -0.130006E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.839882E+00 0.731287E+03 -0.278408E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.129994E+00 -0.278399E+00 0.731896E+03 + Pressure Internal(Hartree/bohr^3) + -0.4659323862E-02 0.5350815889E-05 0.8282175611E-06 + 0.5350815889E-05 -0.4658949831E-02 0.1773679099E-05 + 0.8282175611E-06 0.1773679099E-05 -0.4662832130E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997840185562290 0.998819421435644 0.005085068825522 1 1 1 + 29 0.163289451618457 0.172805274077453 0.992993993967990 1 1 1 + 29 0.160537632852192 0.995307715648737 0.249599683350598 1 1 1 + 29 0.005219669411630 0.163298432336771 0.257764810330223 1 1 1 + 29 0.992848920390096 0.001338165982927 0.488570114511436 1 1 1 + 29 0.162899773599325 0.162097783788293 0.497041218438956 1 1 1 + 29 0.171751896449711 0.996522544791098 0.741373519676504 1 1 1 + 29 0.003253871364433 0.167238760375074 0.740392471781365 1 1 1 + 29 0.997642302198043 0.327230631468137 0.003657012354888 1 1 1 + 29 0.158896534494080 0.493060318418224 0.010397982468000 1 1 1 + 29 0.172364303669612 0.333990763890370 0.262643886609013 1 1 1 + 29 0.003588421303692 0.505690817555913 0.254237977994487 1 1 1 + 29 0.001012880264055 0.334526524756780 0.507612535201001 1 1 1 + 29 0.163534841384084 0.497469732712911 0.509500382838155 1 1 1 + 29 0.174673487096971 0.334227329950743 0.744068956244625 1 1 1 + 29 0.993825472363868 0.492959649790259 0.751798007957690 1 1 1 + 29 0.998354185269464 0.673344769384671 0.995208735011008 1 1 1 + 29 0.163098019576327 0.828788512846401 0.996570870642294 1 1 1 + 29 0.170081234813801 0.666067400426941 0.260741922054811 1 1 1 + 29 0.996466874552040 0.831225589824099 0.256337235784074 1 1 1 + 29 0.997487728530883 0.663899982243337 0.506933483166668 1 1 1 + 29 0.174161798240127 0.833968166051170 0.498048296936685 1 1 1 + 29 0.159273986682556 0.662789632700958 0.758772629362690 1 1 1 + 29 0.998379350704963 0.838623431828543 0.740112655961576 1 1 1 + 29 0.336165860970566 0.007117002970455 0.005602542152815 1 1 1 + 29 0.505442305597890 0.161565123968186 0.987128339573541 1 1 1 + 29 0.505066653333063 0.994782456426938 0.242274552467105 1 1 1 + 29 0.327458075148907 0.168855068090608 0.258092850529366 1 1 1 + 29 0.336572525971821 0.001249904760431 0.500145879232160 1 1 1 + 29 0.506954588827520 0.170893045374536 0.495503917336714 1 1 1 + 29 0.506273727857956 0.995959769433701 0.738872521615283 1 1 1 + 29 0.336139039909548 0.160507098006005 0.752068126398111 1 1 1 + 29 0.328400585096094 0.324979922321196 0.010201640519411 1 1 1 + 29 0.501123274906267 0.496567885953812 0.007231541843744 1 1 1 + 29 0.503620997178645 0.332040441646393 0.238241753330861 1 1 1 + 29 0.332260890894033 0.501420017900696 0.256039166280603 1 1 1 + 29 0.337720673095590 0.338626421237407 0.495440856632533 1 1 1 + 29 0.495286339039293 0.492905792353864 0.507219728888806 1 1 1 + 29 0.503798655868603 0.337591055109460 0.754404859522555 1 1 1 + 29 0.337486670661057 0.497793640866862 0.761096703480485 1 1 1 + 29 0.338741482711470 0.671860399475216 0.011466209349723 1 1 1 + 29 0.503524244811966 0.832991934480665 0.010518449663304 1 1 1 + 29 0.496076639212059 0.667976907306320 0.256449549406661 1 1 1 + 29 0.335038174230404 0.836958707452141 0.260134372477236 1 1 1 + 29 0.337726386580122 0.661041638162802 0.508700573430396 1 1 1 + 29 0.496897252809501 0.837526550824311 0.495800477677881 1 1 1 + 29 0.494725281796154 0.661787845824752 0.759499826795361 1 1 1 + 29 0.340205175398180 0.834356083724860 0.754023301433751 1 1 1 + 29 0.661792046835985 0.001462527032358 0.989858351587965 1 1 1 + 29 0.833569911299468 0.164019936369250 0.005697523474260 1 1 1 + 29 0.829185506406200 0.003801458726482 0.240131089044208 1 1 1 + 29 0.659341112288308 0.166679516012878 0.246368264151786 1 1 1 + 29 0.670786529334849 0.003874970687067 0.495487309740063 1 1 1 + 29 0.831051216993741 0.167714149093895 0.501002467897312 1 1 1 + 29 0.826037817239481 0.993964959922685 0.745575558876843 1 1 1 + 29 0.668684769278997 0.173372900215474 0.757336982008749 1 1 1 + 29 0.672396626409061 0.329197790091013 0.001229141315576 1 1 1 + 29 0.840548364976439 0.498627111954942 0.006723811517976 1 1 1 + 29 0.825519474143179 0.328224415679089 0.245682517885452 1 1 1 + 29 0.662057455172289 0.503686094127990 0.242740642427011 1 1 1 + 29 0.661310965943874 0.338764988927550 0.510082499414583 1 1 1 + 29 0.836397877483194 0.498815646522699 0.493648111043978 1 1 1 + 29 0.837105965251461 0.338911321271623 0.753092141332973 1 1 1 + 29 0.664924016463743 0.505130067192070 0.740864478386429 1 1 1 + 29 0.672308870588549 0.665862394875123 0.992215779998505 1 1 1 + 29 0.834151139430000 0.835650354997736 0.008671347501048 1 1 1 + 29 0.831432169285832 0.672194910434196 0.247204886746342 1 1 1 + 29 0.662118762311640 0.838249137394096 0.256907737624515 1 1 1 + 29 0.672720442361138 0.662255843438210 0.496986231616973 1 1 1 + 29 0.838095906771483 0.826360303046736 0.498821474729218 1 1 1 + 29 0.831719085715102 0.670422178884573 0.757081749538312 1 1 1 + 29 0.667221545414659 0.837287681525581 0.757325445257484 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002159814437710 -0.001180578564356 0.005085068825523 1 1 1 + 29 0.163289451618456 0.172805274077453 -0.007006006032010 1 1 1 + 29 0.160537632852192 -0.004692284351263 0.249599683350598 1 1 1 + 29 0.005219669411630 0.163298432336771 0.257764810330222 1 1 1 + 29 -0.007151079609905 0.001338165982927 0.488570114511435 1 1 1 + 29 0.162899773599324 0.162097783788293 0.497041218438956 1 1 1 + 29 0.171751896449711 -0.003477455208901 0.741373519676505 1 1 1 + 29 0.003253871364432 0.167238760375073 0.740392471781365 1 1 1 + 29 -0.002357697801958 0.327230631468137 0.003657012354888 1 1 1 + 29 0.158896534494080 0.493060318418224 0.010397982467999 1 1 1 + 29 0.172364303669612 0.333990763890370 0.262643886609013 1 1 1 + 29 0.003588421303692 0.505690817555914 0.254237977994487 1 1 1 + 29 0.001012880264055 0.334526524756780 0.507612535201000 1 1 1 + 29 0.163534841384084 0.497469732712911 0.509500382838155 1 1 1 + 29 0.174673487096971 0.334227329950743 0.744068956244625 1 1 1 + 29 -0.006174527636132 0.492959649790259 0.751798007957690 1 1 1 + 29 -0.001645814730536 0.673344769384671 -0.004791264988991 1 1 1 + 29 0.163098019576328 0.828788512846401 -0.003429129357707 1 1 1 + 29 0.170081234813801 0.666067400426941 0.260741922054811 1 1 1 + 29 -0.003533125447960 0.831225589824099 0.256337235784073 1 1 1 + 29 -0.002512271469116 0.663899982243337 0.506933483166667 1 1 1 + 29 0.174161798240127 0.833968166051171 0.498048296936685 1 1 1 + 29 0.159273986682555 0.662789632700958 0.758772629362690 1 1 1 + 29 -0.001620649295037 0.838623431828543 0.740112655961577 1 1 1 + 29 0.336165860970566 0.007117002970455 0.005602542152815 1 1 1 + 29 0.505442305597890 0.161565123968185 -0.012871660426458 1 1 1 + 29 0.505066653333063 -0.005217543573062 0.242274552467106 1 1 1 + 29 0.327458075148908 0.168855068090608 0.258092850529366 1 1 1 + 29 0.336572525971821 0.001249904760431 0.500145879232160 1 1 1 + 29 0.506954588827520 0.170893045374535 0.495503917336714 1 1 1 + 29 0.506273727857956 -0.004040230566299 0.738872521615283 1 1 1 + 29 0.336139039909548 0.160507098006005 0.752068126398111 1 1 1 + 29 0.328400585096094 0.324979922321196 0.010201640519410 1 1 1 + 29 0.501123274906268 0.496567885953812 0.007231541843744 1 1 1 + 29 0.503620997178645 0.332040441646394 0.238241753330861 1 1 1 + 29 0.332260890894032 0.501420017900696 0.256039166280602 1 1 1 + 29 0.337720673095590 0.338626421237407 0.495440856632533 1 1 1 + 29 0.495286339039294 0.492905792353864 0.507219728888806 1 1 1 + 29 0.503798655868602 0.337591055109460 0.754404859522555 1 1 1 + 29 0.337486670661057 0.497793640866862 0.761096703480484 1 1 1 + 29 0.338741482711470 0.671860399475215 0.011466209349723 1 1 1 + 29 0.503524244811966 0.832991934480664 0.010518449663304 1 1 1 + 29 0.496076639212060 0.667976907306320 0.256449549406661 1 1 1 + 29 0.335038174230404 0.836958707452141 0.260134372477236 1 1 1 + 29 0.337726386580122 0.661041638162802 0.508700573430397 1 1 1 + 29 0.496897252809501 0.837526550824311 0.495800477677880 1 1 1 + 29 0.494725281796154 0.661787845824753 0.759499826795360 1 1 1 + 29 0.340205175398179 0.834356083724860 0.754023301433751 1 1 1 + 29 0.661792046835984 0.001462527032358 -0.010141648412034 1 1 1 + 29 0.833569911299468 0.164019936369249 0.005697523474260 1 1 1 + 29 0.829185506406201 0.003801458726482 0.240131089044208 1 1 1 + 29 0.659341112288308 0.166679516012879 0.246368264151786 1 1 1 + 29 0.670786529334850 0.003874970687067 0.495487309740063 1 1 1 + 29 0.831051216993741 0.167714149093895 0.501002467897313 1 1 1 + 29 0.826037817239480 -0.006035040077315 0.745575558876843 1 1 1 + 29 0.668684769278997 0.173372900215475 0.757336982008748 1 1 1 + 29 0.672396626409060 0.329197790091013 0.001229141315576 1 1 1 + 29 0.840548364976439 0.498627111954942 0.006723811517976 1 1 1 + 29 0.825519474143179 0.328224415679089 0.245682517885452 1 1 1 + 29 0.662057455172289 0.503686094127990 0.242740642427012 1 1 1 + 29 0.661310965943874 0.338764988927551 0.510082499414584 1 1 1 + 29 0.836397877483194 0.498815646522698 0.493648111043979 1 1 1 + 29 0.837105965251461 0.338911321271624 0.753092141332974 1 1 1 + 29 0.664924016463743 0.505130067192070 0.740864478386429 1 1 1 + 29 0.672308870588548 0.665862394875122 -0.007784220001495 1 1 1 + 29 0.834151139430001 0.835650354997735 0.008671347501048 1 1 1 + 29 0.831432169285832 0.672194910434196 0.247204886746342 1 1 1 + 29 0.662118762311640 0.838249137394096 0.256907737624515 1 1 1 + 29 0.672720442361138 0.662255843438210 0.496986231616973 1 1 1 + 29 0.838095906771483 0.826360303046736 0.498821474729218 1 1 1 + 29 0.831719085715102 0.670422178884573 0.757081749538312 1 1 1 + 29 0.667221545414659 0.837287681525580 0.757325445257484 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.269681471415260 -0.115249206694119 0.573160415354187 + 29 -0.036937140040847 0.724552763459119 -0.306035032095142 + 29 -0.613653845862374 -0.137065498252073 0.178469799659285 + 29 0.493836535967377 -0.580789055289454 0.479293962818922 + 29 -0.164337857850874 0.274778196630260 -0.630134021793721 + 29 -0.489123794718215 -0.178509616414699 -0.387412076240797 + 29 0.420560249997870 -0.164653468536189 -0.542559078151725 + 29 0.383329960339945 0.343455129621104 -0.493569783437371 + 29 -0.170384804920063 -0.176432832056258 -0.143168702695219 + 29 -0.497070033616356 -0.370863883688984 0.434400426535216 + 29 0.800018722814083 0.008951966026889 0.271168404765482 + 29 0.288206583622869 0.391886124145784 0.018355948320714 + 29 0.137717520145477 0.204677840069691 0.673661826722339 + 29 -0.330921903114041 -0.412368965024770 0.093842678382918 + 29 0.322797926528235 0.215321486741948 -0.287933703129771 + 29 -0.566531898239684 -0.626178224017869 -0.224256559532846 + 29 0.016818770018519 0.477396822428569 -0.373596139633098 + 29 -0.378161392971227 -0.480231829096756 -0.229671119196659 + 29 0.164464098218288 -0.155811846520974 0.324315960938782 + 29 -0.456474527438691 0.055645109321728 0.204691344042599 + 29 -0.305672648014809 -0.101754086530307 0.073945605736014 + 29 0.501014223913698 0.270531818951551 -0.394042767420068 + 29 -0.639484403167618 0.004968936606762 0.309319877353777 + 29 -0.236765533208084 0.082346869619778 -0.369875801454201 + 29 0.338905004025716 0.577667559619926 0.086075081197781 + 29 0.559919178568545 -0.481149543084425 -0.474784842219936 + 29 0.509428145168705 -0.867124052649690 -0.506816119231288 + 29 -0.548340978979727 0.471075260721782 0.170816310474691 + 29 -0.011801692430141 -0.236572346767764 0.183799135852411 + 29 0.573679969541151 0.239215155976919 -0.312803502991581 + 29 0.335896011569738 -0.430074258171083 -0.300845073170929 + 29 -0.020992451676355 -0.537174767455447 0.396766995904076 + 29 -0.517585111442739 -0.534688350048252 0.480914522000985 + 29 0.120197420044504 -0.278701743517799 0.253918805008405 + 29 0.315947843942762 0.028635896216553 -0.463996276418038 + 29 -0.082247002708512 0.096052504763421 0.385596022978005 + 29 0.059769726664947 0.658628277563235 -0.477224769545362 + 29 -0.461875072865678 -0.737179875589215 0.540675550107104 + 29 0.467501450429750 0.489494598792837 -0.309703533628420 + 29 0.614795284031520 -0.085371991027258 -0.179330611832198 + 29 0.621996487355493 0.372045684880332 0.296995521034056 + 29 0.230084664436261 0.117228544983224 0.599786054437287 + 29 -0.505243154743443 0.184935431703365 -0.047309359460117 + 29 0.248944608452448 0.147655914097738 0.645158686351754 + 29 0.446804326875685 -0.330455090163787 -0.075378841298000 + 29 -0.519362572779960 0.543779431730647 -0.462404067354640 + 29 -0.622962916628870 -0.468880396962903 0.261499000796176 + 29 0.376271828199960 0.113627875716210 -0.112162488372189 + 29 -0.549025381023941 0.127557609601325 -0.470464843820013 + 29 -0.173243682538051 0.032447732427493 0.557575430816374 + 29 -0.010310771463140 0.202751822255215 -0.543868993303690 + 29 -0.533239618518760 0.101384309188310 -0.055183502001181 + 29 0.181623896817808 0.237155492380790 -0.145767523215244 + 29 0.052076171600990 -0.276464245943826 0.023503983975100 + 29 -0.665461448595136 -0.613678739502740 -0.181505304060510 + 29 -0.223160909967267 0.401531828332997 0.671768168321681 + 29 0.296963386923584 -0.656913173817192 0.269422466909994 + 29 0.474724953225726 -0.199176029598985 0.016967742187428 + 29 -0.546794098887901 -0.331344007839025 -0.618947260731043 + 29 -0.431402770861345 0.243361307447763 -0.403458486128949 + 29 -0.676766658684019 0.232826802124276 0.661070286970762 + 29 0.338301372379760 0.033646266593766 0.031187989120960 + 29 0.553428672305958 0.568825520568754 0.103392096741046 + 29 -0.372064081763624 0.253515555877064 -0.684458017777663 + 29 0.520845208012180 -0.043543096866127 -0.500534094622927 + 29 0.259498696093606 -0.100905221499685 0.416652616156164 + 29 -0.066056412106493 0.569357603096414 0.005674337152142 + 29 -0.660528511827806 0.561278078302518 0.212331722919740 + 29 0.656107932939739 -0.420078817351126 -0.137760802959530 + 29 0.734980080470878 -0.568132811934926 -0.037241242521560 + 29 -0.264468672966969 0.288891820816520 0.306170232380280 + 29 0.202436574565028 0.748871010146709 0.635010306221978 + Velocity (bohr/fs) + 29 -0.000314483881974 -0.000246752665670 -0.001090097610611 + 29 -0.004273900710005 0.001618718368649 -0.003093579462463 + 29 -0.002056081463831 -0.004621429272091 -0.002241478337034 + 29 0.002456376678385 0.001284545257836 0.002278463295260 + 29 -0.007129004225551 -0.001053705346190 -0.003548832029813 + 29 -0.000232693478356 -0.003614924663092 0.000696557119496 + 29 0.002183110597700 -0.002875476011241 -0.002539015806952 + 29 0.000794990274551 -0.002417232176912 -0.003522457954003 + 29 -0.000913443414124 -0.006176119921159 0.004313610904175 + 29 -0.005187247638552 -0.004953024048612 0.004601910761102 + 29 -0.000111835394013 0.000705106931555 0.007930853039058 + 29 0.001644188274403 0.003271750921341 0.003064993762781 + 29 -0.000004965891546 -0.000233104086157 -0.000059263884293 + 29 -0.001345345029957 0.000427861255135 0.006930962911949 + 29 0.007338775478902 -0.000221750040034 -0.002553637900849 + 29 -0.002871082180978 -0.003125288994868 0.003263406313523 + 29 -0.002044003531314 0.003934876289424 -0.000849909351690 + 29 -0.000997077441089 -0.001431545965180 -0.000695246703186 + 29 0.002742079721400 0.000696177316494 0.005861086025771 + 29 -0.000561221356588 -0.003121876754007 0.003608691045124 + 29 -0.000263475467810 -0.002524131441700 0.004800483823285 + 29 0.004601658181927 -0.001627217975638 0.001289875956074 + 29 -0.003533090228607 -0.004767131071746 0.004190372005649 + 29 -0.000108390205642 0.006217868651115 -0.005333533409312 + 29 0.000645616817785 0.003711792507591 0.004013684687046 + 29 0.001653728010685 -0.002204603056704 -0.006240032195281 + 29 0.001742551592077 0.001108322740924 -0.002221197444375 + 29 -0.002189354193910 -0.001601004791358 0.005254208857073 + 29 0.004081055277853 0.004112448787207 -0.001670814660248 + 29 0.003348046531898 0.002863856202131 -0.001390394060080 + 29 0.004651286653256 -0.001742301932077 -0.006683782819099 + 29 0.003787996709458 -0.002827267702981 -0.001924003900574 + 29 -0.001257290475605 -0.005423838523148 0.003873241651620 + 29 0.000442403161437 -0.002417572494259 0.003767594236092 + 29 0.001705953649191 -0.001677585808239 -0.006046879603512 + 29 -0.000420341092715 0.001142566753922 0.001620883337483 + 29 0.004673294707218 0.000729480127377 0.000234006263209 + 29 -0.001896708153682 -0.002484723569855 0.000754214623107 + 29 0.000391389724635 0.000876812761611 0.006460820892332 + 29 -0.000303312701620 -0.002044847151309 0.010472296791202 + 29 0.001239082653119 0.003164283064045 0.006581473454783 + 29 0.002205087486874 -0.001427889277240 0.003265184195456 + 29 -0.000272792442312 -0.000153101065307 0.005438451237662 + 29 -0.000540986968671 0.003354944061518 0.002734501393224 + 29 0.001604385500936 -0.004271606041750 0.007411095941312 + 29 0.000811689458909 0.000496133410343 0.000784674781128 + 29 -0.001059819862328 -0.001549849198148 0.005086474408905 + 29 0.005228145419352 -0.000092900040584 0.004218180852905 + 29 -0.001280087601206 0.000832900838908 -0.004196033681535 + 29 0.001900264090397 -0.003708206015062 -0.000029372629236 + 29 -0.005539644997750 0.002692505972374 -0.003664551049933 + 29 -0.004829399188752 -0.000991837754424 -0.001919853977525 + 29 0.003796407554440 0.002729573567436 -0.002463055765178 + 29 -0.003489243571958 0.003559279875464 0.000725950965514 + 29 -0.003209134857684 -0.002160237198971 -0.001958203995143 + 29 0.004464975189032 0.004975109633373 0.000666870232652 + 29 0.004436092508461 0.000401400919587 -0.001584010499486 + 29 0.004724443118130 0.000234422103367 0.004853454141538 + 29 -0.004641470051681 -0.003331285037903 0.001936846526847 + 29 -0.002305636875409 0.002619183899033 -0.002646416164330 + 29 -0.000577488873877 0.004540831820785 0.002626545091679 + 29 0.000979380359174 -0.001765704319174 -0.005625021330436 + 29 -0.000288186428708 0.002021452607261 0.001679212190838 + 29 0.001102392043369 0.004090287554100 -0.001629600638826 + 29 0.002599544157358 -0.000550158283495 -0.002227720122464 + 29 -0.001072410163996 0.003566285721158 0.003905285394531 + 29 -0.001853262341088 0.002190961703846 -0.002510977634097 + 29 0.000063990057893 0.001378893762540 0.003919143005127 + 29 0.001514408887080 -0.001687831313848 -0.001216334133344 + 29 -0.000084227764697 -0.003498053786133 -0.000877025033335 + 29 -0.000045126830724 0.002012441699078 0.003444381772701 + 29 -0.001177383468521 -0.001241125896667 0.000646949946999 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661381158E+03 -0.1678657220E+04 0.1899888444E+02 + 29 0.1661834205E+03 -0.1678529330E+04 0.1900006461E+02 + 29 0.1661754730E+03 -0.1678448228E+04 0.1900015481E+02 + 29 0.1661956511E+03 -0.1678356537E+04 0.1900123108E+02 + 29 0.1662132256E+03 -0.1678350719E+04 0.1900060879E+02 + 29 0.1662142324E+03 -0.1678260986E+04 0.1900169898E+02 + 29 0.1661496316E+03 -0.1678617316E+04 0.1900071241E+02 + 29 0.1661531027E+03 -0.1678730114E+04 0.1899722222E+02 + 29 0.1661784303E+03 -0.1678507999E+04 0.1899927549E+02 + 29 0.1661456858E+03 -0.1678849337E+04 0.1899625429E+02 + 29 0.1662183735E+03 -0.1678235632E+04 0.1900193221E+02 + 29 0.1661732133E+03 -0.1678550308E+04 0.1899996137E+02 + 29 0.1661848552E+03 -0.1678340959E+04 0.1900084988E+02 + 29 0.1661862171E+03 -0.1678290891E+04 0.1900126248E+02 + 29 0.1661780201E+03 -0.1678492195E+04 0.1899910671E+02 + 29 0.1662352086E+03 -0.1678278458E+04 0.1900206658E+02 + 29 0.1662024502E+03 -0.1678404589E+04 0.1900061895E+02 + 29 0.1661265262E+03 -0.1678628518E+04 0.1900092628E+02 + 29 0.1661485527E+03 -0.1678653578E+04 0.1899809328E+02 + 29 0.1662056196E+03 -0.1678355137E+04 0.1899959496E+02 + 29 0.1661846198E+03 -0.1678378360E+04 0.1899992134E+02 + 29 0.1661831915E+03 -0.1678623870E+04 0.1899779192E+02 + 29 0.1661348618E+03 -0.1678797513E+04 0.1899806490E+02 + 29 0.1661547589E+03 -0.1678418518E+04 0.1900089082E+02 + 29 0.1661402305E+03 -0.1678856748E+04 0.1899586236E+02 + 29 0.1662112398E+03 -0.1678262864E+04 0.1900143059E+02 + 29 0.1662379383E+03 -0.1678187053E+04 0.1900162355E+02 + 29 0.1661717171E+03 -0.1678625640E+04 0.1899802062E+02 + 29 0.1661843502E+03 -0.1678215624E+04 0.1900292117E+02 + 29 0.1661323714E+03 -0.1678672501E+04 0.1899769265E+02 + 29 0.1662074037E+03 -0.1678291946E+04 0.1900052396E+02 + 29 0.1661373774E+03 -0.1678638799E+04 0.1899920637E+02 + 29 0.1661690228E+03 -0.1678490998E+04 0.1900076184E+02 + 29 0.1661749728E+03 -0.1678356976E+04 0.1900250454E+02 + 29 0.1661747268E+03 -0.1678418454E+04 0.1899934995E+02 + 29 0.1661872160E+03 -0.1678418471E+04 0.1899927722E+02 + 29 0.1662225034E+03 -0.1678449545E+04 0.1899883140E+02 + 29 0.1662679252E+03 -0.1678226642E+04 0.1900185681E+02 + 29 0.1661926713E+03 -0.1678344694E+04 0.1899985921E+02 + 29 0.1661612982E+03 -0.1678417184E+04 0.1900068057E+02 + 29 0.1661640220E+03 -0.1678518058E+04 0.1900125537E+02 + 29 0.1662058564E+03 -0.1678343863E+04 0.1900027026E+02 + 29 0.1661754671E+03 -0.1678470244E+04 0.1899885671E+02 + 29 0.1662133328E+03 -0.1678283119E+04 0.1900162486E+02 + 29 0.1661739591E+03 -0.1678514646E+04 0.1899920206E+02 + 29 0.1662022051E+03 -0.1678362414E+04 0.1900083689E+02 + 29 0.1661668054E+03 -0.1678469252E+04 0.1900024382E+02 + 29 0.1661460200E+03 -0.1678646069E+04 0.1899834159E+02 + 29 0.1662448061E+03 -0.1678081643E+04 0.1900161044E+02 + 29 0.1661839717E+03 -0.1678460157E+04 0.1899947139E+02 + 29 0.1662002352E+03 -0.1678421128E+04 0.1899840476E+02 + 29 0.1662162718E+03 -0.1678207120E+04 0.1900183289E+02 + 29 0.1661730874E+03 -0.1678363301E+04 0.1900010023E+02 + 29 0.1661187749E+03 -0.1678630757E+04 0.1899880977E+02 + 29 0.1661553263E+03 -0.1678480315E+04 0.1900001321E+02 + 29 0.1661961484E+03 -0.1678287183E+04 0.1900151574E+02 + 29 0.1662201236E+03 -0.1678194666E+04 0.1900134621E+02 + 29 0.1661453985E+03 -0.1678488850E+04 0.1899944374E+02 + 29 0.1661574608E+03 -0.1678684376E+04 0.1899865792E+02 + 29 0.1661360865E+03 -0.1678516324E+04 0.1900078440E+02 + 29 0.1661929629E+03 -0.1678433276E+04 0.1899962408E+02 + 29 0.1661556785E+03 -0.1678513270E+04 0.1899882622E+02 + 29 0.1661890564E+03 -0.1678340264E+04 0.1900202805E+02 + 29 0.1661985129E+03 -0.1678503613E+04 0.1899886379E+02 + 29 0.1661660118E+03 -0.1678515435E+04 0.1899964489E+02 + 29 0.1662021944E+03 -0.1678337427E+04 0.1899982088E+02 + 29 0.1661845585E+03 -0.1678209180E+04 0.1900275731E+02 + 29 0.1661847163E+03 -0.1678437151E+04 0.1899941664E+02 + 29 0.1661401336E+03 -0.1678736146E+04 0.1899789261E+02 + 29 0.1662102186E+03 -0.1678239509E+04 0.1900233969E+02 + 29 0.1661997568E+03 -0.1678453360E+04 0.1899881832E+02 + 29 0.1661821209E+03 -0.1678484617E+04 0.1899971079E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3400000000E+02, Etot,Ep,Ek (eV) = -0.3576782655E+06 -0.3576807969E+06 0.2531334097E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3400000000E+02 0.27199E+03 0.30000E+03 0.21270E+03 0.10000E+03 0.72318E+04 + TOTAL MOMENTUM + 0.11684E+01 -0.10941E+01 0.49697E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1220633220E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731123E+03 -0.877888E+00 -0.131790E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.877874E+00 0.731045E+03 -0.292850E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.131752E+00 -0.292860E+00 0.731712E+03 + Pressure Internal(Hartree/bohr^3) + -0.4657907377E-02 0.5592886045E-05 0.8394990735E-06 + 0.5592886045E-05 -0.4657409659E-02 0.1865748970E-05 + 0.8394990735E-06 0.1865748970E-05 -0.4661661952E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997825825466425 0.998807480801649 0.004994597324842 1 1 1 + 29 0.163068941344720 0.172883825716103 0.992757503563492 1 1 1 + 29 0.160435714239614 0.995069953494115 0.249424137203261 1 1 1 + 29 0.005343102579302 0.163368844176299 0.257936327343014 1 1 1 + 29 0.992481820002388 0.001281816630070 0.488301747266993 1 1 1 + 29 0.162891171882458 0.161912302259599 0.497099250376649 1 1 1 + 29 0.171861726119764 0.996375162663205 0.741182477557377 1 1 1 + 29 0.003292257832091 0.167111498102019 0.740124716570820 1 1 1 + 29 0.997596308940439 0.326912836852780 0.003992742519841 1 1 1 + 29 0.158632060748202 0.492807061548072 0.010749996627387 1 1 1 + 29 0.172352936164506 0.334027123640301 0.263255546635701 1 1 1 + 29 0.003671337840785 0.505857081334732 0.254475269021452 1 1 1 + 29 0.001011661360939 0.334513053443917 0.507600881816715 1 1 1 + 29 0.163467660099426 0.497494715585409 0.510036427625584 1 1 1 + 29 0.175050315879602 0.334214370751937 0.743874112130474 1 1 1 + 29 0.993681125583851 0.492802588771162 0.752053215605798 1 1 1 + 29 0.998248484708932 0.673544689351743 0.995146798009055 1 1 1 + 29 0.163049158174803 0.828717922250663 0.996519408638720 1 1 1 + 29 0.170221727677985 0.666104450310814 0.261192654215007 1 1 1 + 29 0.996441074565628 0.831063940384404 0.256614700638149 1 1 1 + 29 0.997476254786845 0.663770309273706 0.507304661632687 1 1 1 + 29 0.174395995792566 0.833882221570409 0.498152370216852 1 1 1 + 29 0.159095953671019 0.662543351760865 0.759094067583986 1 1 1 + 29 0.998375406359252 0.838944040461376 0.739703277475220 1 1 1 + 29 0.336196841998418 0.007304698835529 0.005912630295885 1 1 1 + 29 0.505523816143320 0.161454607511621 0.986649822956917 1 1 1 + 29 0.505153104900359 0.994845766440425 0.242107761049910 1 1 1 + 29 0.327348815916005 0.168769076225676 0.258498169334299 1 1 1 + 29 0.336783415406296 0.001463986556834 0.500014493680844 1 1 1 + 29 0.507123523255426 0.171039306233199 0.495399464976390 1 1 1 + 29 0.506511642839635 0.995872776226170 0.738357798808093 1 1 1 + 29 0.336334855626280 0.160364809311538 0.751914890731373 1 1 1 + 29 0.328339256700030 0.324703490352379 0.010496707989724 1 1 1 + 29 0.501145287290292 0.496444953823761 0.007520802904448 1 1 1 + 29 0.503706910347027 0.331953585818246 0.237778089575548 1 1 1 + 29 0.332239752923451 0.501478365972196 0.256160714503815 1 1 1 + 29 0.337961654513944 0.338659499953168 0.495463990400747 1 1 1 + 29 0.495191592205097 0.492782595445560 0.507272499859534 1 1 1 + 29 0.503815606142165 0.337632926224904 0.754908706580768 1 1 1 + 29 0.337466706761325 0.497688610852928 0.761910003199732 1 1 1 + 29 0.338801140940454 0.672021250648348 0.011973045321471 1 1 1 + 29 0.503636540769416 0.832917357631791 0.010765157272952 1 1 1 + 29 0.496066078827113 0.667967706513324 0.256871430215915 1 1 1 + 29 0.335008489880738 0.837130975289666 0.260339485840726 1 1 1 + 29 0.337806138800503 0.660823297566019 0.509275593951115 1 1 1 + 29 0.496942810019558 0.837548378592745 0.495866123276281 1 1 1 + 29 0.494674890142468 0.661711064948555 0.759891198557088 1 1 1 + 29 0.340472605874756 0.834350490924067 0.754351312424071 1 1 1 + 29 0.661729760563252 0.001504659144837 0.989538163842214 1 1 1 + 29 0.833669280117227 0.163828162190701 0.005689402982472 1 1 1 + 29 0.828899428026192 0.003939123297880 0.239852851349850 1 1 1 + 29 0.659095375966963 0.166627574132798 0.246220087474586 1 1 1 + 29 0.670981363601575 0.004014309567746 0.495297993941274 1 1 1 + 29 0.830870616156620 0.167899935713445 0.501058470033064 1 1 1 + 29 0.825876699678116 0.993857661318237 0.745425734876168 1 1 1 + 29 0.668916967110135 0.173627083604762 0.757381611174839 1 1 1 + 29 0.672623697601245 0.329223115064796 0.001103584047002 1 1 1 + 29 0.840789088699549 0.498640612902554 0.007099691512006 1 1 1 + 29 0.825283540024478 0.328054653587664 0.245839077572903 1 1 1 + 29 0.661941372174897 0.503819687461804 0.242539820575088 1 1 1 + 29 0.661285865091882 0.338997918625971 0.510279081263023 1 1 1 + 29 0.836446103289308 0.498724203918551 0.493211943301630 1 1 1 + 29 0.837087211538297 0.339011764396985 0.753221167145386 1 1 1 + 29 0.664983560576383 0.505339579444636 0.740745387460934 1 1 1 + 29 0.672439510333676 0.665834280727407 0.992048417338236 1 1 1 + 29 0.834093930654898 0.835835276672512 0.008969571408507 1 1 1 + 29 0.831336900607664 0.672304105835839 0.247010270394031 1 1 1 + 29 0.662126683587554 0.838316441876737 0.257209176990427 1 1 1 + 29 0.672794084194547 0.662171594061575 0.496893431022751 1 1 1 + 29 0.838086419838250 0.826183581227857 0.498753910991030 1 1 1 + 29 0.831718602833374 0.670524112768488 0.757345419572341 1 1 1 + 29 0.667159313000517 0.837218337932729 0.757368916253535 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002174174533575 -0.001192519198351 0.004994597324843 1 1 1 + 29 0.163068941344720 0.172883825716103 -0.007242496436509 1 1 1 + 29 0.160435714239614 -0.004930046505886 0.249424137203261 1 1 1 + 29 0.005343102579302 0.163368844176298 0.257936327343014 1 1 1 + 29 -0.007518179997613 0.001281816630070 0.488301747266993 1 1 1 + 29 0.162891171882458 0.161912302259599 0.497099250376649 1 1 1 + 29 0.171861726119763 -0.003624837336795 0.741182477557378 1 1 1 + 29 0.003292257832091 0.167111498102018 0.740124716570820 1 1 1 + 29 -0.002403691059561 0.326912836852780 0.003992742519842 1 1 1 + 29 0.158632060748202 0.492807061548072 0.010749996627387 1 1 1 + 29 0.172352936164506 0.334027123640300 0.263255546635701 1 1 1 + 29 0.003671337840785 0.505857081334733 0.254475269021451 1 1 1 + 29 0.001011661360940 0.334513053443917 0.507600881816714 1 1 1 + 29 0.163467660099426 0.497494715585409 0.510036427625584 1 1 1 + 29 0.175050315879603 0.334214370751938 0.743874112130474 1 1 1 + 29 -0.006318874416148 0.492802588771162 0.752053215605798 1 1 1 + 29 -0.001751515291068 0.673544689351743 -0.004853201990943 1 1 1 + 29 0.163049158174803 0.828717922250663 -0.003480591361281 1 1 1 + 29 0.170221727677985 0.666104450310814 0.261192654215007 1 1 1 + 29 -0.003558925434373 0.831063940384404 0.256614700638149 1 1 1 + 29 -0.002523745213154 0.663770309273707 0.507304661632687 1 1 1 + 29 0.174395995792566 0.833882221570410 0.498152370216851 1 1 1 + 29 0.159095953671018 0.662543351760865 0.759094067583986 1 1 1 + 29 -0.001624593640747 0.838944040461376 0.739703277475221 1 1 1 + 29 0.336196841998418 0.007304698835529 0.005912630295885 1 1 1 + 29 0.505523816143320 0.161454607511620 -0.013350177043083 1 1 1 + 29 0.505153104900360 -0.005154233559575 0.242107761049911 1 1 1 + 29 0.327348815916006 0.168769076225676 0.258498169334299 1 1 1 + 29 0.336783415406296 0.001463986556834 0.500014493680844 1 1 1 + 29 0.507123523255425 0.171039306233199 0.495399464976391 1 1 1 + 29 0.506511642839636 -0.004127223773831 0.738357798808093 1 1 1 + 29 0.336334855626279 0.160364809311539 0.751914890731373 1 1 1 + 29 0.328339256700030 0.324703490352379 0.010496707989724 1 1 1 + 29 0.501145287290293 0.496444953823761 0.007520802904448 1 1 1 + 29 0.503706910347028 0.331953585818246 0.237778089575548 1 1 1 + 29 0.332239752923451 0.501478365972196 0.256160714503814 1 1 1 + 29 0.337961654513944 0.338659499953168 0.495463990400746 1 1 1 + 29 0.495191592205099 0.492782595445560 0.507272499859534 1 1 1 + 29 0.503815606142164 0.337632926224904 0.754908706580768 1 1 1 + 29 0.337466706761325 0.497688610852928 0.761910003199731 1 1 1 + 29 0.338801140940454 0.672021250648348 0.011973045321471 1 1 1 + 29 0.503636540769415 0.832917357631790 0.010765157272952 1 1 1 + 29 0.496066078827114 0.667967706513324 0.256871430215915 1 1 1 + 29 0.335008489880738 0.837130975289666 0.260339485840725 1 1 1 + 29 0.337806138800503 0.660823297566018 0.509275593951115 1 1 1 + 29 0.496942810019557 0.837548378592746 0.495866123276281 1 1 1 + 29 0.494674890142468 0.661711064948556 0.759891198557087 1 1 1 + 29 0.340472605874756 0.834350490924067 0.754351312424071 1 1 1 + 29 0.661729760563251 0.001504659144837 -0.010461836157785 1 1 1 + 29 0.833669280117226 0.163828162190700 0.005689402982472 1 1 1 + 29 0.828899428026192 0.003939123297881 0.239852851349851 1 1 1 + 29 0.659095375966962 0.166627574132798 0.246220087474586 1 1 1 + 29 0.670981363601575 0.004014309567746 0.495297993941274 1 1 1 + 29 0.830870616156621 0.167899935713444 0.501058470033064 1 1 1 + 29 0.825876699678116 -0.006142338681762 0.745425734876168 1 1 1 + 29 0.668916967110135 0.173627083604763 0.757381611174839 1 1 1 + 29 0.672623697601245 0.329223115064795 0.001103584047002 1 1 1 + 29 0.840789088699548 0.498640612902554 0.007099691512006 1 1 1 + 29 0.825283540024478 0.328054653587664 0.245839077572904 1 1 1 + 29 0.661941372174898 0.503819687461804 0.242539820575089 1 1 1 + 29 0.661285865091883 0.338997918625971 0.510279081263024 1 1 1 + 29 0.836446103289307 0.498724203918550 0.493211943301631 1 1 1 + 29 0.837087211538297 0.339011764396986 0.753221167145387 1 1 1 + 29 0.664983560576383 0.505339579444636 0.740745387460934 1 1 1 + 29 0.672439510333675 0.665834280727407 -0.007951582661764 1 1 1 + 29 0.834093930654898 0.835835276672511 0.008969571408507 1 1 1 + 29 0.831336900607663 0.672304105835839 0.247010270394031 1 1 1 + 29 0.662126683587554 0.838316441876738 0.257209176990427 1 1 1 + 29 0.672794084194547 0.662171594061575 0.496893431022751 1 1 1 + 29 0.838086419838250 0.826183581227857 0.498753910991030 1 1 1 + 29 0.831718602833373 0.670524112768488 0.757345419572341 1 1 1 + 29 0.667159313000517 0.837218337932729 0.757368916253535 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.272051030501795 -0.110967570378346 0.566391937903148 + 29 -0.057389806169439 0.736800414449653 -0.311907640410231 + 29 -0.612085237124920 -0.150812134600615 0.164548694328063 + 29 0.506105409339080 -0.566229074767917 0.483239682779779 + 29 -0.179164561566381 0.261230994781752 -0.628205677324361 + 29 -0.486880044146351 -0.178582130634123 -0.388502938815729 + 29 0.414714702596038 -0.171943200258184 -0.550906311277443 + 29 0.391474716235274 0.337019388438073 -0.499674607500246 + 29 -0.162032244460731 -0.195424759895056 -0.131420474468782 + 29 -0.507267589102155 -0.375908734674573 0.438466532419782 + 29 0.792568390069031 0.007423317799938 0.286733033942110 + 29 0.285991335985803 0.392454993698967 0.018321882273702 + 29 0.138393113350123 0.203878822230017 0.663000830779600 + 29 -0.342195065325571 -0.412378749541858 0.108129430115697 + 29 0.346181010871114 0.228203348539987 -0.295765237482631 + 29 -0.573238055344159 -0.627473157082463 -0.219198682040957 + 29 0.012921771823229 0.482846578471469 -0.377639562323214 + 29 -0.379601507200395 -0.482579618281813 -0.228951112211201 + 29 0.169872947792744 -0.150842418718634 0.333574254274185 + 29 -0.461621222479617 0.047904264423039 0.218325888533579 + 29 -0.302270154081385 -0.110390920077941 0.078980877140729 + 29 0.504764584021768 0.263689706793207 -0.403587577345832 + 29 -0.649673329335137 -0.007330706645430 0.309329914089658 + 29 -0.240758078936783 0.108795721151145 -0.391276965202611 + 29 0.345102625444400 0.585368953239671 0.098328403355550 + 29 0.560623387628035 -0.484385323324578 -0.488834302447762 + 29 0.512530660397959 -0.862795981332623 -0.516990952498537 + 29 -0.551474024194736 0.462526493116667 0.188612053241800 + 29 -0.002253636599009 -0.211747110699128 0.175745876037326 + 29 0.576473647428815 0.240508199056907 -0.325248994950423 + 29 0.344430116064094 -0.444104559304629 -0.318464779285001 + 29 -0.009101320000610 -0.543555567528015 0.390759530505889 + 29 -0.512018236272413 -0.541102230125600 0.481548656921095 + 29 0.122935676779138 -0.296657937259378 0.262402510045706 + 29 0.320638546199574 0.028913549274830 -0.487335838206147 + 29 -0.077828591306964 0.104300441337029 0.388354342190639 + 29 0.067901357795122 0.660497482226101 -0.480560424749382 + 29 -0.469946913219560 -0.746439477144796 0.530719561343743 + 29 0.464697259196817 0.484689242772346 -0.286708502966007 + 29 0.610039074881978 -0.092758427479573 -0.164513244042541 + 29 0.623743489964969 0.380567333980649 0.309318881799497 + 29 0.233908641430851 0.112649073478297 0.601439679654683 + 29 -0.503538900759077 0.180704841467304 -0.037321982604527 + 29 0.235000211321054 0.158941180677221 0.651395117516105 + 29 0.452358677253295 -0.343739622131608 -0.068257584812582 + 29 -0.516400358647852 0.551078453719684 -0.458572287536802 + 29 -0.626391041168317 -0.465548846818131 0.266700233426181 + 29 0.389749472454379 0.105860022155910 -0.101889872116948 + 29 -0.550875169005935 0.132899144731175 -0.479225549661725 + 29 -0.166696592741542 0.018015091325638 0.561602737599804 + 29 -0.033844213679591 0.204387043271000 -0.555713432174820 + 29 -0.552994462170661 0.095198498827787 -0.044863876793265 + 29 0.196427954907046 0.244248488762363 -0.153889113474508 + 29 0.038366268362340 -0.269745647227590 0.027815822314731 + 29 -0.671283831675830 -0.622188791889700 -0.185624934857180 + 29 -0.211258389753952 0.416455422846744 0.677145240038070 + 29 0.305470671560964 -0.661558423348841 0.257850559736259 + 29 0.484933738709153 -0.194936703048212 0.018239478722033 + 29 -0.553677676298457 -0.335524891968587 -0.609927865464025 + 29 -0.444372491532470 0.255750566367940 -0.414967847463475 + 29 -0.671024234850859 0.240463567273923 0.668472213411338 + 29 0.343985965431947 0.028044627658491 0.013767962091619 + 29 0.544608398189783 0.570465621647309 0.107338391665857 + 29 -0.370437612483271 0.269106447917808 -0.692364273898124 + 29 0.531399029612816 -0.045650425666565 -0.512276412594237 + 29 0.259341263282181 -0.092083482500081 0.435837739215250 + 29 -0.071844592068329 0.580930154503650 -0.004658571008043 + 29 -0.658657735400591 0.567881320857387 0.224257231161289 + 29 0.657484206183967 -0.422087664434765 -0.143029356663020 + 29 0.741973597892166 -0.573314672098505 -0.044676727726075 + 29 -0.271663076893431 0.292047753797274 0.320470950897108 + 29 0.198203921413333 0.755016055716830 0.642462614419527 + Velocity (bohr/fs) + 29 -0.000272235495603 -0.000243965500592 -0.001404387916775 + 29 -0.004809512592683 0.001603892568868 -0.003397340431369 + 29 -0.002133517705795 -0.005172210948580 -0.002582314970616 + 29 0.002619805637266 0.001624999329810 0.002424708354464 + 29 -0.007993996117018 -0.001271154276328 -0.003813394784699 + 29 -0.000113608310709 -0.004025609002237 0.000904676481424 + 29 0.002336516326110 -0.003194129013441 -0.002698799169439 + 29 0.000778990080188 -0.002832214686922 -0.003824105303512 + 29 -0.000980237503874 -0.006914153912557 0.004910664787006 + 29 -0.005701445559991 -0.005476408238183 0.005060855649088 + 29 -0.000369407690948 0.000793347849313 0.008866298490321 + 29 0.001768104371704 0.003573032857355 0.003453832202273 + 29 -0.000047765661420 -0.000325487166591 -0.000270992295661 + 29 -0.001415698071290 0.000608858222625 0.007792079514141 + 29 0.008181064546195 -0.000318011413750 -0.002793141770058 + 29 -0.003066529223868 -0.003336061200340 0.003751092680993 + 29 -0.002311590852219 0.004294637500214 -0.000844575644945 + 29 -0.001009686361368 -0.001468757456984 -0.000714689813673 + 29 0.003043910774285 0.000832594050910 0.006514902061169 + 29 -0.000493257241243 -0.003539447543749 0.004008506680799 + 29 -0.000204552747931 -0.002816572489401 0.005394914676971 + 29 0.005040275596018 -0.001918200197633 0.001577666291266 + 29 -0.003790921387584 -0.005380260178751 0.004635172991151 + 29 -0.000049423667448 0.006988869622827 -0.005903690182186 + 29 0.000624257765098 0.004011879223457 0.004502054719554 + 29 0.001695447719572 -0.002340884652157 -0.006895932154766 + 29 0.001810755393100 0.001515104635988 -0.002350716726281 + 29 -0.002303169489052 -0.001949596943448 0.005875498516661 + 29 0.004608398999682 0.004710142532520 -0.001940735186666 + 29 0.003603289348452 0.003159159109262 -0.001471898701113 + 29 0.005145985817908 -0.001833038862894 -0.007449364050110 + 29 0.004280075243778 -0.003026091242510 -0.002291858375081 + 29 -0.001261877962840 -0.005957573198411 0.004224732053186 + 29 0.000462211535489 -0.002640839251159 0.004173612315201 + 29 0.001828292026727 -0.001902264524493 -0.006679798613943 + 29 -0.000449992725613 0.001259012616044 0.001711299094002 + 29 0.005255213761704 0.000621934242748 0.000410369873375 + 29 -0.001998514047450 -0.002577945434660 0.000687679081089 + 29 0.000299416253576 0.000840898241195 0.007383343397345 + 29 -0.000529372529146 -0.002280802191654 0.011872496670877 + 29 0.001208323973116 0.003456579509990 0.007335872669363 + 29 0.002418014291484 -0.001646747789735 0.003501964870406 + 29 -0.000153862606216 -0.000228635312580 0.006151257022189 + 29 -0.000684503382135 0.003739881359167 0.002888431532365 + 29 0.001673558785897 -0.004718379736236 0.008386774312868 + 29 0.001074302852544 0.000392802336187 0.001026284281209 + 29 -0.001005439729900 -0.001606619141954 0.005660407592720 + 29 0.005783996242314 -0.000138370190834 0.004793710022878 + 29 -0.001276874858778 0.000900317749741 -0.004591015046658 + 29 0.002196719287279 -0.004193126408581 -0.000204045502360 + 29 -0.006245808546729 0.002976840829344 -0.003968247306053 + 29 -0.005285039843566 -0.001149496147984 -0.002151646332420 + 29 0.004227246715431 0.003007338803977 -0.002734274301588 + 29 -0.003952090023549 0.004100732802901 0.000811538483048 + 29 -0.003418009302244 -0.002249530846415 -0.002154149469401 + 29 0.005105913637960 0.005490461936939 0.000546718556612 + 29 0.004914991719907 0.000654381811155 -0.001868371281359 + 29 0.005185904231569 0.000324769286329 0.005472676968025 + 29 -0.005070751780522 -0.003658165930079 0.002373745445013 + 29 -0.002468626513790 0.002880039006326 -0.002862018127754 + 29 -0.000446005969889 0.005052929692250 0.002761544953766 + 29 0.001001236551375 -0.002002355526159 -0.006355778887094 + 29 -0.000492938325418 0.002107632570783 0.001863135215882 + 29 0.001357636906450 0.004536871470051 -0.001629082735879 + 29 0.002773411272266 -0.000607339633581 -0.002359757938213 + 29 -0.001289644591965 0.004054705147782 0.004277691852297 + 29 -0.002070704853869 0.002297276936947 -0.002834274472265 + 29 0.000273658128399 0.001383928864647 0.004356838867630 + 29 0.001508721698426 -0.001776446455735 -0.001329990880876 + 29 -0.000320590549250 -0.003773930659230 -0.000977382329435 + 29 0.000030930339646 0.002182719503038 0.003791959834375 + 29 -0.001390078617288 -0.001630484348306 0.000535143299681 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459025E+06 + 29 0.1661381996E+03 -0.1678661817E+04 0.1899879861E+02 + 29 0.1661845160E+03 -0.1678529996E+04 0.1899998881E+02 + 29 0.1661755742E+03 -0.1678461459E+04 0.1900019197E+02 + 29 0.1661956052E+03 -0.1678350177E+04 0.1900121038E+02 + 29 0.1662133448E+03 -0.1678347581E+04 0.1900057843E+02 + 29 0.1662157949E+03 -0.1678254311E+04 0.1900174695E+02 + 29 0.1661500229E+03 -0.1678624306E+04 0.1900074739E+02 + 29 0.1661537508E+03 -0.1678736144E+04 0.1899706867E+02 + 29 0.1661796383E+03 -0.1678502699E+04 0.1899920304E+02 + 29 0.1661467863E+03 -0.1678871267E+04 0.1899624249E+02 + 29 0.1662185992E+03 -0.1678237452E+04 0.1900197458E+02 + 29 0.1661755746E+03 -0.1678557983E+04 0.1900001176E+02 + 29 0.1661844869E+03 -0.1678337389E+04 0.1900081370E+02 + 29 0.1661877008E+03 -0.1678285291E+04 0.1900128842E+02 + 29 0.1661794184E+03 -0.1678500530E+04 0.1899906453E+02 + 29 0.1662360978E+03 -0.1678279248E+04 0.1900210861E+02 + 29 0.1662037424E+03 -0.1678402893E+04 0.1900060185E+02 + 29 0.1661264869E+03 -0.1678631164E+04 0.1900094567E+02 + 29 0.1661492404E+03 -0.1678660212E+04 0.1899805283E+02 + 29 0.1662062393E+03 -0.1678355735E+04 0.1899951353E+02 + 29 0.1661853766E+03 -0.1678378187E+04 0.1899989163E+02 + 29 0.1661845427E+03 -0.1678628413E+04 0.1899771443E+02 + 29 0.1661361007E+03 -0.1678803685E+04 0.1899806096E+02 + 29 0.1661551879E+03 -0.1678426361E+04 0.1900090745E+02 + 29 0.1661409422E+03 -0.1678869633E+04 0.1899573309E+02 + 29 0.1662134713E+03 -0.1678270858E+04 0.1900161018E+02 + 29 0.1662390945E+03 -0.1678189903E+04 0.1900165294E+02 + 29 0.1661735201E+03 -0.1678623601E+04 0.1899798543E+02 + 29 0.1661851846E+03 -0.1678201702E+04 0.1900297167E+02 + 29 0.1661329628E+03 -0.1678673277E+04 0.1899764252E+02 + 29 0.1662097347E+03 -0.1678312762E+04 0.1900069030E+02 + 29 0.1661373804E+03 -0.1678641333E+04 0.1899924540E+02 + 29 0.1661687899E+03 -0.1678490064E+04 0.1900077941E+02 + 29 0.1661775956E+03 -0.1678347670E+04 0.1900258785E+02 + 29 0.1661760551E+03 -0.1678421185E+04 0.1899932741E+02 + 29 0.1661872313E+03 -0.1678419646E+04 0.1899920507E+02 + 29 0.1662248195E+03 -0.1678457693E+04 0.1899882811E+02 + 29 0.1662688589E+03 -0.1678224373E+04 0.1900183613E+02 + 29 0.1661922654E+03 -0.1678344099E+04 0.1899978097E+02 + 29 0.1661616446E+03 -0.1678421393E+04 0.1900067755E+02 + 29 0.1661652722E+03 -0.1678535463E+04 0.1900138863E+02 + 29 0.1662060611E+03 -0.1678345089E+04 0.1900022076E+02 + 29 0.1661757975E+03 -0.1678469071E+04 0.1899882057E+02 + 29 0.1662145588E+03 -0.1678280697E+04 0.1900163902E+02 + 29 0.1661745184E+03 -0.1678521124E+04 0.1899917021E+02 + 29 0.1662030814E+03 -0.1678368567E+04 0.1900085660E+02 + 29 0.1661676835E+03 -0.1678469073E+04 0.1900028119E+02 + 29 0.1661457949E+03 -0.1678661205E+04 0.1899829061E+02 + 29 0.1662460724E+03 -0.1678075621E+04 0.1900167244E+02 + 29 0.1661852388E+03 -0.1678453721E+04 0.1899940419E+02 + 29 0.1662023973E+03 -0.1678416989E+04 0.1899839130E+02 + 29 0.1662185256E+03 -0.1678206452E+04 0.1900191693E+02 + 29 0.1661749734E+03 -0.1678345902E+04 0.1900000059E+02 + 29 0.1661190522E+03 -0.1678622811E+04 0.1899877045E+02 + 29 0.1661564135E+03 -0.1678483886E+04 0.1900004199E+02 + 29 0.1661976744E+03 -0.1678285328E+04 0.1900159066E+02 + 29 0.1662213604E+03 -0.1678191326E+04 0.1900134627E+02 + 29 0.1661455172E+03 -0.1678496382E+04 0.1899947564E+02 + 29 0.1661587155E+03 -0.1678706510E+04 0.1899873351E+02 + 29 0.1661369709E+03 -0.1678517406E+04 0.1900084612E+02 + 29 0.1661937037E+03 -0.1678439538E+04 0.1899963484E+02 + 29 0.1661555021E+03 -0.1678505774E+04 0.1899868610E+02 + 29 0.1661896569E+03 -0.1678336594E+04 0.1900210941E+02 + 29 0.1661993594E+03 -0.1678506780E+04 0.1899881502E+02 + 29 0.1661679122E+03 -0.1678507436E+04 0.1899962634E+02 + 29 0.1662033638E+03 -0.1678343458E+04 0.1899980278E+02 + 29 0.1661859692E+03 -0.1678202790E+04 0.1900284339E+02 + 29 0.1661855249E+03 -0.1678432109E+04 0.1899941186E+02 + 29 0.1661412354E+03 -0.1678740085E+04 0.1899791128E+02 + 29 0.1662120471E+03 -0.1678240633E+04 0.1900246876E+02 + 29 0.1662012059E+03 -0.1678467201E+04 0.1899883360E+02 + 29 0.1661829287E+03 -0.1678481796E+04 0.1899968835E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3500000000E+02, Etot,Ep,Ek (eV) = -0.3576775780E+06 -0.3576807245E+06 0.3146547844E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3500000000E+02 0.33809E+03 0.30000E+03 0.21628E+03 0.10000E+03 0.75699E+04 + TOTAL MOMENTUM + 0.13203E+01 -0.12366E+01 0.56165E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1204967569E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730947E+03 -0.928397E+00 -0.111016E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.928395E+00 0.730853E+03 -0.276270E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.111039E+00 -0.276281E+00 0.731584E+03 + Pressure Internal(Hartree/bohr^3) + -0.4656782918E-02 0.5914711761E-05 0.7073425674E-06 + 0.5914711761E-05 -0.4656184447E-02 0.1760122051E-05 + 0.7073425674E-06 0.1760122051E-05 -0.4660842019E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997813656633088 0.998795647373858 0.004879785670581 1 1 1 + 29 0.162820772033581 0.172961570934749 0.992497395589557 1 1 1 + 29 0.160329724842096 0.994803691668437 0.249222219433479 1 1 1 + 29 0.005474965430689 0.163456786015370 0.258119236464819 1 1 1 + 29 0.992069917796919 0.001214293959086 0.488012700350370 1 1 1 + 29 0.162888702644655 0.161705494399363 0.497173457430826 1 1 1 + 29 0.171979586362290 0.996211281844759 0.740979028951087 1 1 1 + 29 0.003329782746380 0.166962765421705 0.739833492034988 1 1 1 + 29 0.997546779565023 0.326556857832441 0.004374817420209 1 1 1 + 29 0.158340937417090 0.492526650881189 0.011137741335147 1 1 1 + 29 0.172328305459834 0.334068074414776 0.263939897280284 1 1 1 + 29 0.003760720347925 0.506039004097493 0.254742833926849 1 1 1 + 29 0.001008225574014 0.334494806534365 0.507572923529073 1 1 1 + 29 0.163396883790341 0.497529065007718 0.510639372035592 1 1 1 + 29 0.175470719220072 0.334196340228913 0.743660675207806 1 1 1 + 29 0.993526643820236 0.492634555771195 0.752346315252872 1 1 1 + 29 0.998128924305875 0.673763275185831 0.995085281119879 1 1 1 + 29 0.162999627197561 0.828645384697351 0.996466402512084 1 1 1 + 29 0.170377859224403 0.666148535433166 0.261694222792574 1 1 1 + 29 0.996418807394587 0.830880676119535 0.256923169975196 1 1 1 + 29 0.997467795181061 0.663625511597993 0.507722072339431 1 1 1 + 29 0.174652965323792 0.833781240400179 0.498278908657170 1 1 1 + 29 0.158904567239735 0.662265334644034 0.759450165052051 1 1 1 + 29 0.998374534444792 0.839304486394978 0.739249697706297 1 1 1 + 29 0.336226693927038 0.007507954413618 0.006260619586770 1 1 1 + 29 0.505607524363425 0.161337008368970 0.986120342643289 1 1 1 + 29 0.505243108653554 0.994930101037104 0.241930941887592 1 1 1 + 29 0.327233634834172 0.168665082875158 0.258951687933154 1 1 1 + 29 0.337021607347217 0.001708900886193 0.499862196755783 1 1 1 + 29 0.507305723817496 0.171200900557644 0.495288765949045 1 1 1 + 29 0.506775196239717 0.995781142623444 0.737783628057992 1 1 1 + 29 0.336556126641276 0.160212210081292 0.751733119301926 1 1 1 + 29 0.328277617034697 0.324399366000844 0.010819180954144 1 1 1 + 29 0.501168316707573 0.496310540241517 0.007841609969034 1 1 1 + 29 0.503799161417038 0.331855068902174 0.237265349220954 1 1 1 + 29 0.332217039796905 0.501542706738467 0.256289311466892 1 1 1 + 29 0.338232785572021 0.338687027770209 0.495500841499458 1 1 1 + 29 0.495091586927499 0.492654575546992 0.507320248787665 1 1 1 + 29 0.503827833520751 0.337672999346222 0.755484102663655 1 1 1 + 29 0.337435084124496 0.497571380210763 0.762832138216513 1 1 1 + 29 0.338859232019160 0.672197237817690 0.012538513566975 1 1 1 + 29 0.503759876575583 0.832831461448187 0.011030341277084 1 1 1 + 29 0.496061645538372 0.667954627147713 0.257348695172077 1 1 1 + 29 0.334971470431463 0.837323153122906 0.260556582274625 1 1 1 + 29 0.337889472302827 0.660581839334242 0.509926490764320 1 1 1 + 29 0.497001941965680 0.837564828806188 0.495950492408566 1 1 1 + 29 0.494627303245075 0.661631283267114 0.760327223780914 1 1 1 + 29 0.340768816911852 0.834342599763159 0.754724010906979 1 1 1 + 29 0.661667617350207 0.001550261608591 0.989187270583989 1 1 1 + 29 0.833783978206209 0.163611322667418 0.005667697594974 1 1 1 + 29 0.828576861995675 0.004091547274386 0.239551039674056 1 1 1 + 29 0.658826093306197 0.166567499386023 0.246053752226582 1 1 1 + 29 0.671198468007963 0.004168031215565 0.495087633519269 1 1 1 + 29 0.830666091915901 0.168113759181343 0.501121092657727 1 1 1 + 29 0.825704737504267 0.993745746610953 0.745260681061382 1 1 1 + 29 0.669182332688622 0.173907937263780 0.757416897329029 1 1 1 + 29 0.672875584772213 0.329261558589315 0.000956036465656 1 1 1 + 29 0.841053723346048 0.498658760221032 0.007523767413745 1 1 1 + 29 0.825025337202335 0.327867933050866 0.246029494634653 1 1 1 + 29 0.661816891325662 0.503966749487530 0.242322293547939 1 1 1 + 29 0.661267503349943 0.339257389133378 0.510486161859874 1 1 1 + 29 0.836495446441008 0.498620520064729 0.492719069768083 1 1 1 + 29 0.837057929171864 0.339116706815233 0.753364480813134 1 1 1 + 29 0.665056316086515 0.505572178320015 0.740626350986095 1 1 1 + 29 0.672579135239847 0.665803210564476 0.991870847840753 1 1 1 + 29 0.834025465553417 0.836045479761177 0.009296629211905 1 1 1 + 29 0.831230382291286 0.672418776528817 0.246790593231931 1 1 1 + 29 0.662145429874215 0.838383999127646 0.257544588467245 1 1 1 + 29 0.672867464963883 0.662082731470753 0.496791823276650 1 1 1 + 29 0.838064665716877 0.825992539324190 0.498678608128207 1 1 1 + 29 0.831722099829000 0.670634881533930 0.757636030495100 1 1 1 + 29 0.667086084397198 0.837128793340389 0.757403668591359 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002186343366912 -0.001204352626142 0.004879785670581 1 1 1 + 29 0.162820772033581 0.172961570934749 -0.007502604410443 1 1 1 + 29 0.160329724842096 -0.005196308331563 0.249222219433479 1 1 1 + 29 0.005474965430689 0.163456786015369 0.258119236464819 1 1 1 + 29 -0.007930082203082 0.001214293959087 0.488012700350369 1 1 1 + 29 0.162888702644654 0.161705494399362 0.497173457430825 1 1 1 + 29 0.171979586362290 -0.003788718155241 0.740979028951088 1 1 1 + 29 0.003329782746380 0.166962765421704 0.739833492034988 1 1 1 + 29 -0.002453220434977 0.326556857832441 0.004374817420209 1 1 1 + 29 0.158340937417090 0.492526650881188 0.011137741335146 1 1 1 + 29 0.172328305459834 0.334068074414776 0.263939897280285 1 1 1 + 29 0.003760720347925 0.506039004097493 0.254742833926849 1 1 1 + 29 0.001008225574015 0.334494806534365 0.507572923529073 1 1 1 + 29 0.163396883790341 0.497529065007719 0.510639372035592 1 1 1 + 29 0.175470719220073 0.334196340228914 0.743660675207806 1 1 1 + 29 -0.006473356179763 0.492634555771195 0.752346315252872 1 1 1 + 29 -0.001871075694125 0.673763275185831 -0.004914718880120 1 1 1 + 29 0.162999627197561 0.828645384697351 -0.003533597487917 1 1 1 + 29 0.170377859224403 0.666148535433167 0.261694222792575 1 1 1 + 29 -0.003581192605413 0.830880676119535 0.256923169975196 1 1 1 + 29 -0.002532204818938 0.663625511597993 0.507722072339431 1 1 1 + 29 0.174652965323792 0.833781240400180 0.498278908657170 1 1 1 + 29 0.158904567239735 0.662265334644034 0.759450165052051 1 1 1 + 29 -0.001625465555208 0.839304486394978 0.739249697706297 1 1 1 + 29 0.336226693927038 0.007507954413617 0.006260619586770 1 1 1 + 29 0.505607524363425 0.161337008368970 -0.013879657356711 1 1 1 + 29 0.505243108653554 -0.005069898962896 0.241930941887592 1 1 1 + 29 0.327233634834172 0.168665082875158 0.258951687933154 1 1 1 + 29 0.337021607347217 0.001708900886193 0.499862196755783 1 1 1 + 29 0.507305723817495 0.171200900557644 0.495288765949046 1 1 1 + 29 0.506775196239717 -0.004218857376556 0.737783628057992 1 1 1 + 29 0.336556126641276 0.160212210081293 0.751733119301927 1 1 1 + 29 0.328277617034697 0.324399366000844 0.010819180954144 1 1 1 + 29 0.501168316707573 0.496310540241517 0.007841609969034 1 1 1 + 29 0.503799161417038 0.331855068902175 0.237265349220954 1 1 1 + 29 0.332217039796905 0.501542706738466 0.256289311466892 1 1 1 + 29 0.338232785572021 0.338687027770209 0.495500841499458 1 1 1 + 29 0.495091586927500 0.492654575546992 0.507320248787665 1 1 1 + 29 0.503827833520750 0.337672999346222 0.755484102663655 1 1 1 + 29 0.337435084124496 0.497571380210762 0.762832138216512 1 1 1 + 29 0.338859232019160 0.672197237817690 0.012538513566975 1 1 1 + 29 0.503759876575583 0.832831461448187 0.011030341277085 1 1 1 + 29 0.496061645538373 0.667954627147713 0.257348695172077 1 1 1 + 29 0.334971470431463 0.837323153122906 0.260556582274624 1 1 1 + 29 0.337889472302827 0.660581839334241 0.509926490764321 1 1 1 + 29 0.497001941965680 0.837564828806189 0.495950492408566 1 1 1 + 29 0.494627303245075 0.661631283267115 0.760327223780914 1 1 1 + 29 0.340768816911852 0.834342599763160 0.754724010906979 1 1 1 + 29 0.661667617350206 0.001550261608591 -0.010812729416011 1 1 1 + 29 0.833783978206209 0.163611322667417 0.005667697594974 1 1 1 + 29 0.828576861995675 0.004091547274386 0.239551039674056 1 1 1 + 29 0.658826093306197 0.166567499386023 0.246053752226582 1 1 1 + 29 0.671198468007964 0.004168031215565 0.495087633519269 1 1 1 + 29 0.830666091915902 0.168113759181343 0.501121092657727 1 1 1 + 29 0.825704737504267 -0.006254253389047 0.745260681061382 1 1 1 + 29 0.669182332688622 0.173907937263780 0.757416897329028 1 1 1 + 29 0.672875584772212 0.329261558589315 0.000956036465656 1 1 1 + 29 0.841053723346048 0.498658760221032 0.007523767413745 1 1 1 + 29 0.825025337202335 0.327867933050865 0.246029494634653 1 1 1 + 29 0.661816891325663 0.503966749487529 0.242322293547940 1 1 1 + 29 0.661267503349943 0.339257389133378 0.510486161859874 1 1 1 + 29 0.836495446441007 0.498620520064728 0.492719069768083 1 1 1 + 29 0.837057929171864 0.339116706815234 0.753364480813135 1 1 1 + 29 0.665056316086514 0.505572178320015 0.740626350986095 1 1 1 + 29 0.672579135239846 0.665803210564476 -0.008129152159248 1 1 1 + 29 0.834025465553417 0.836045479761176 0.009296629211904 1 1 1 + 29 0.831230382291286 0.672418776528817 0.246790593231931 1 1 1 + 29 0.662145429874214 0.838383999127646 0.257544588467245 1 1 1 + 29 0.672867464963883 0.662082731470754 0.496791823276650 1 1 1 + 29 0.838064665716877 0.825992539324190 0.498678608128207 1 1 1 + 29 0.831722099828999 0.670634881533930 0.757636030495100 1 1 1 + 29 0.667086084397198 0.837128793340388 0.757403668591359 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.272062956720615 -0.106110306862032 0.554762639864108 + 29 -0.080974732124954 0.748196139941298 -0.318058715992714 + 29 -0.609455422465482 -0.167022482639571 0.149890252751614 + 29 0.517786753382857 -0.545970061973069 0.484357929363249 + 29 -0.192473094055293 0.245935743878399 -0.623391505026891 + 29 -0.479655146872673 -0.175978912475087 -0.391218741677885 + 29 0.406467566248948 -0.180080945092412 -0.560182752817668 + 29 0.396823594128459 0.327998676480737 -0.505133992066045 + 29 -0.150215027682698 -0.217660210854601 -0.119297131351842 + 29 -0.519188312908464 -0.380759950417294 0.445935229666107 + 29 0.782761387192694 0.010839025342039 0.300379247612295 + 29 0.283434563031659 0.393480125685129 0.021003651231702 + 29 0.137970088287336 0.203012720067460 0.648291258672880 + 29 -0.351738197288409 -0.407465298827245 0.124708817586706 + 29 0.369929678421112 0.242137505892469 -0.304493463291130 + 29 -0.580372791453180 -0.627318661023235 -0.212952496504117 + 29 0.010441662343247 0.485123999432537 -0.382599161579509 + 29 -0.379587830453396 -0.482796890742625 -0.227007058679506 + 29 0.175995860085195 -0.146883221083145 0.340583818719950 + 29 -0.464293436472897 0.041022321731559 0.227588741699951 + 29 -0.297781334119731 -0.117340850207853 0.080919531681303 + 29 0.504718407029937 0.257597966020313 -0.411647012151188 + 29 -0.655917378493948 -0.020045349667367 0.305015055569524 + 29 -0.242027413230524 0.134627531074918 -0.410747155597712 + 29 0.350050914205391 0.592374440505363 0.112237138467491 + 29 0.555742134946374 -0.489479582308527 -0.503430947079823 + 29 0.512812506148515 -0.853509634182826 -0.525318013442241 + 29 -0.548827214877618 0.448013671541822 0.205842752351792 + 29 0.007074711161464 -0.183907205139680 0.166396342725858 + 29 0.576928371709167 0.239634993615387 -0.335462286898634 + 29 0.344373681698867 -0.458491753328166 -0.331901586104458 + 29 0.002617815095847 -0.545331756505921 0.383361976566099 + 29 -0.504114097501678 -0.545229660072224 0.478254930206448 + 29 0.126725197893181 -0.315530620710591 0.269199230783167 + 29 0.322213493547876 0.026956547919243 -0.509428014864771 + 29 -0.073488996647975 0.114964273043937 0.389788641149811 + 29 0.077155069647363 0.658320091613564 -0.479865447683040 + 29 -0.477066227500958 -0.750991994229868 0.516286698883247 + 29 0.461207470356290 0.479719316911827 -0.259637233503015 + 29 0.603786502082492 -0.100323234747992 -0.147989847357908 + 29 0.623865416526017 0.389491729815912 0.319972611812309 + 29 0.231677581033192 0.107588354284370 0.598119059916632 + 29 -0.496240994814521 0.176573983205853 -0.029841920492755 + 29 0.219487195121634 0.169066697167848 0.654292390416895 + 29 0.455629979681815 -0.355038100206828 -0.061008629030646 + 29 -0.509218165174125 0.553300921191100 -0.447326514514524 + 29 -0.627089040230149 -0.456978546661435 0.268725744773662 + 29 0.400810864436761 0.095702772737416 -0.093236991361468 + 29 -0.549653536620461 0.137410516478221 -0.483788758661428 + 29 -0.158019375990065 0.003278770373457 0.563021429729733 + 29 -0.061910038113030 0.203826596887885 -0.567576128532678 + 29 -0.571587568985709 0.085417420969291 -0.035450287619586 + 29 0.211701223864417 0.251134556280870 -0.160680720670852 + 29 0.021826351418852 -0.261525611662758 0.032848894961316 + 29 -0.678776478614420 -0.625777467598465 -0.190286363208226 + 29 -0.194848651531558 0.432037034323414 0.684639725468838 + 29 0.312421226293354 -0.662666621956292 0.246207463199502 + 29 0.492486461407082 -0.186567231792455 0.021982639243457 + 29 -0.559672291481838 -0.339681243011543 -0.597768713440484 + 29 -0.457419668358280 0.265888999493550 -0.424614677478969 + 29 -0.661758251156631 0.249165560058814 0.675645327064258 + 29 0.346515027474066 0.021984935107954 -0.007189874769388 + 29 0.532901821335110 0.573745258450655 0.113297638687593 + 29 -0.364677675325484 0.281526993743755 -0.694985824691754 + 29 0.540249779734234 -0.047133132319728 -0.521567812802516 + 29 0.259903726676889 -0.084814874192599 0.452027072759413 + 29 -0.079261501397775 0.588261307650643 -0.016378564011663 + 29 -0.650334063727964 0.569488343715020 0.235837105503665 + 29 0.655936628486829 -0.425003962792226 -0.148981814853435 + 29 0.746988269040710 -0.574656069017869 -0.051485543083312 + 29 -0.278349852335155 0.290700198693143 0.334060108881561 + 29 0.194629448516940 0.758188127029438 0.645621080913607 + Velocity (bohr/fs) + 29 -0.000224490944651 -0.000242513321759 -0.001758254169251 + 29 -0.005413595580480 0.001585503659512 -0.003742733730424 + 29 -0.002224231680432 -0.005796022748182 -0.002966051562042 + 29 0.002803934156241 0.002006176174595 0.002592075925430 + 29 -0.008976411797370 -0.001513890167452 -0.004117895901452 + 29 0.000019298492175 -0.004494754297646 0.001141414551273 + 29 0.002514789771561 -0.003555571788148 -0.002879873938255 + 29 0.000759813657956 -0.003302002057501 -0.004167705244274 + 29 -0.001059957876454 -0.007749860374871 0.005587344606026 + 29 -0.006285787150290 -0.006072716005922 0.005583626554170 + 29 -0.000658122137823 0.000893690626906 0.009929189029382 + 29 0.001910951321121 0.003917435441105 0.003896812470761 + 29 -0.000096200217917 -0.000429968005381 -0.000506571057025 + 29 -0.001493709855563 0.000813270967011 0.008769453556376 + 29 0.009135167054156 -0.000431214757599 -0.003064529883300 + 29 -0.003288911052093 -0.003578022149589 0.004304752274510 + 29 -0.002615661022433 0.004705033772983 -0.000838212352533 + 29 -0.001024947345848 -0.001512193378921 -0.000737932321896 + 29 0.003386766053270 0.000986318093929 0.007258817874453 + 29 -0.000415910118272 -0.004013153036769 0.004461470933024 + 29 -0.000139463011151 -0.003147924406025 0.006071807902585 + 29 0.005541260162605 -0.002247207810994 0.001907317168283 + 29 -0.004084251428050 -0.006075496571869 0.005143867915518 + 29 0.000017915517381 0.007860211302619 -0.006548613642570 + 29 0.000599198024623 0.004353466793752 0.005055137531423 + 29 0.001745283354831 -0.002496397799449 -0.007640777685594 + 29 0.001889487891014 0.001974296062700 -0.002497050543195 + 29 -0.002434461735763 -0.002342159397252 0.006579029088680 + 29 0.005206741690020 0.005382899684796 -0.002245300901286 + 29 0.003895480434777 0.003496480760034 -0.001562292354348 + 29 0.005709708554740 -0.001933422472897 -0.008318392474273 + 29 0.004837463952743 -0.003253105260904 -0.002708070663347 + 29 -0.001270665202850 -0.006566062313531 0.004627288631793 + 29 0.000484152434640 -0.002890605706152 0.004634947834436 + 29 0.001967744528716 -0.002158090037002 -0.007395860038793 + 29 -0.000485370947404 0.001389179668780 0.001814871918052 + 29 0.005916214240873 0.000501283686632 0.000610458976155 + 29 -0.002113622594285 -0.002684280826345 0.000617104848745 + 29 0.000196871848214 0.000802862069873 0.008426633301515 + 29 -0.000783648242394 -0.002547799573478 0.013463635757767 + 29 0.001174782355613 0.003788269156880 0.008193367524169 + 29 0.002661213277526 -0.001894470280725 0.003773931829663 + 29 -0.000021109339544 -0.000312945416198 0.006961165530710 + 29 -0.000842927455515 0.004175939861950 0.003064425564201 + 29 0.001752386532224 -0.005224990947079 0.009496782495478 + 29 0.001370662125953 0.000275128972859 0.001298109460875 + 29 -0.000944626665679 -0.001674523563795 0.006314438141283 + 29 0.006415111352775 -0.000187154438379 0.005446692409146 + 29 -0.001274716849565 0.000976056361846 -0.005040696853345 + 29 0.002531899703901 -0.004741474860119 -0.000402400629957 + 29 -0.007043116456189 0.003301451617908 -0.004312482771876 + 29 -0.005800257271541 -0.001326523566999 -0.002419083394774 + 29 0.004714419762112 0.003322595753375 -0.003041659810837 + 29 -0.004475047690093 0.004714989078055 0.000907767393371 + 29 -0.003656067340156 -0.002351288681971 -0.002376748056052 + 29 0.005831717011503 0.006074567020201 0.000409725238262 + 29 0.005459520385263 0.000941776171844 -0.002188268777222 + 29 0.005710718952844 0.000425277865260 0.006177964559614 + 29 -0.005559828476409 -0.004030553709172 0.002866848163707 + 29 -0.002651757649552 0.003174735631922 -0.003105794023907 + 29 -0.000300351538742 0.005634987008716 0.002915172405151 + 29 0.001025893880679 -0.002270300228612 -0.007183017857115 + 29 -0.000721650256914 0.002206796658412 0.002071627036742 + 29 0.001646443246657 0.005042521861027 -0.001628887746254 + 29 0.002970211432768 -0.000672115857451 -0.002508560403994 + 29 -0.001536629592959 0.004608833808402 0.004698124486113 + 29 -0.002316803544064 0.002417277526184 -0.003199508185433 + 29 0.000509231982572 0.001390058704997 0.004852918855987 + 29 0.001504175652195 -0.001877953691239 -0.001458270083932 + 29 -0.000589762867497 -0.004089134487797 -0.001089746865229 + 29 0.000118986913152 0.002377429830124 0.004184899372068 + 29 -0.001630805511175 -0.002073643236160 0.000407905944515 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459063E+06 + 29 0.1661382444E+03 -0.1678660890E+04 0.1899871681E+02 + 29 0.1661858182E+03 -0.1678532586E+04 0.1899994021E+02 + 29 0.1661753041E+03 -0.1678463122E+04 0.1900018589E+02 + 29 0.1661955742E+03 -0.1678345744E+04 0.1900123576E+02 + 29 0.1662135389E+03 -0.1678346572E+04 0.1900055914E+02 + 29 0.1662176353E+03 -0.1678252239E+04 0.1900186149E+02 + 29 0.1661503254E+03 -0.1678623482E+04 0.1900077927E+02 + 29 0.1661544403E+03 -0.1678743951E+04 0.1899694407E+02 + 29 0.1661816363E+03 -0.1678517246E+04 0.1899926772E+02 + 29 0.1661478361E+03 -0.1678878655E+04 0.1899608976E+02 + 29 0.1662182827E+03 -0.1678220554E+04 0.1900189752E+02 + 29 0.1661780095E+03 -0.1678554827E+04 0.1900001515E+02 + 29 0.1661840486E+03 -0.1678336236E+04 0.1900082679E+02 + 29 0.1661898919E+03 -0.1678295709E+04 0.1900144351E+02 + 29 0.1661813175E+03 -0.1678518959E+04 0.1899908561E+02 + 29 0.1662364888E+03 -0.1678265476E+04 0.1900206008E+02 + 29 0.1662054291E+03 -0.1678406561E+04 0.1900064020E+02 + 29 0.1661265513E+03 -0.1678636502E+04 0.1900102563E+02 + 29 0.1661502673E+03 -0.1678674390E+04 0.1899807421E+02 + 29 0.1662071360E+03 -0.1678366101E+04 0.1899949074E+02 + 29 0.1661865078E+03 -0.1678392228E+04 0.1899994674E+02 + 29 0.1661862394E+03 -0.1678639491E+04 0.1899768931E+02 + 29 0.1661375510E+03 -0.1678809982E+04 0.1899806974E+02 + 29 0.1661557386E+03 -0.1678433628E+04 0.1900094758E+02 + 29 0.1661416010E+03 -0.1678869935E+04 0.1899552759E+02 + 29 0.1662156866E+03 -0.1678267068E+04 0.1900169402E+02 + 29 0.1662401636E+03 -0.1678190364E+04 0.1900164002E+02 + 29 0.1661759049E+03 -0.1678633929E+04 0.1899800431E+02 + 29 0.1661864875E+03 -0.1678200560E+04 0.1900313124E+02 + 29 0.1661339727E+03 -0.1678681428E+04 0.1899762209E+02 + 29 0.1662117052E+03 -0.1678296422E+04 0.1900062566E+02 + 29 0.1661372474E+03 -0.1678632621E+04 0.1899924570E+02 + 29 0.1661686614E+03 -0.1678491176E+04 0.1900077347E+02 + 29 0.1661808624E+03 -0.1678346797E+04 0.1900274670E+02 + 29 0.1661776267E+03 -0.1678424303E+04 0.1899930157E+02 + 29 0.1661870570E+03 -0.1678414475E+04 0.1899910747E+02 + 29 0.1662269527E+03 -0.1678449928E+04 0.1899871163E+02 + 29 0.1662698794E+03 -0.1678226003E+04 0.1900182114E+02 + 29 0.1661919310E+03 -0.1678349013E+04 0.1899974622E+02 + 29 0.1661619336E+03 -0.1678418707E+04 0.1900066126E+02 + 29 0.1661661316E+03 -0.1678526786E+04 0.1900135950E+02 + 29 0.1662060120E+03 -0.1678339841E+04 0.1900014053E+02 + 29 0.1661764646E+03 -0.1678479814E+04 0.1899886828E+02 + 29 0.1662161668E+03 -0.1678281830E+04 0.1900167849E+02 + 29 0.1661749799E+03 -0.1678521056E+04 0.1899910213E+02 + 29 0.1662037211E+03 -0.1678361445E+04 0.1900081284E+02 + 29 0.1661688387E+03 -0.1678469736E+04 0.1900031952E+02 + 29 0.1661456654E+03 -0.1678671043E+04 0.1899819881E+02 + 29 0.1662476011E+03 -0.1678076091E+04 0.1900177703E+02 + 29 0.1661867952E+03 -0.1678450747E+04 0.1899939790E+02 + 29 0.1662051753E+03 -0.1678421909E+04 0.1899847450E+02 + 29 0.1662209297E+03 -0.1678197391E+04 0.1900196766E+02 + 29 0.1661775672E+03 -0.1678343992E+04 0.1900001340E+02 + 29 0.1661199610E+03 -0.1678629546E+04 0.1899886698E+02 + 29 0.1661574911E+03 -0.1678480589E+04 0.1900004413E+02 + 29 0.1661993154E+03 -0.1678272280E+04 0.1900162301E+02 + 29 0.1662226661E+03 -0.1678185259E+04 0.1900133801E+02 + 29 0.1661455883E+03 -0.1678494482E+04 0.1899947482E+02 + 29 0.1661594428E+03 -0.1678696135E+04 0.1899860380E+02 + 29 0.1661380342E+03 -0.1678515714E+04 0.1900091125E+02 + 29 0.1661940966E+03 -0.1678424566E+04 0.1899952842E+02 + 29 0.1661558460E+03 -0.1678514962E+04 0.1899867563E+02 + 29 0.1661904589E+03 -0.1678337521E+04 0.1900223877E+02 + 29 0.1662004165E+03 -0.1678511175E+04 0.1899876604E+02 + 29 0.1661701060E+03 -0.1678500414E+04 0.1899963045E+02 + 29 0.1662043719E+03 -0.1678339714E+04 0.1899975084E+02 + 29 0.1661878151E+03 -0.1678203902E+04 0.1900301147E+02 + 29 0.1661863739E+03 -0.1678424918E+04 0.1899939942E+02 + 29 0.1661422072E+03 -0.1678731617E+04 0.1899786283E+02 + 29 0.1662137384E+03 -0.1678229448E+04 0.1900253246E+02 + 29 0.1662025350E+03 -0.1678466128E+04 0.1899877521E+02 + 29 0.1661837865E+03 -0.1678476625E+04 0.1899965919E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3600000000E+02, Etot,Ep,Ek (eV) = -0.3576767295E+06 -0.3576806400E+06 0.3910491146E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3600000000E+02 0.42018E+03 0.30000E+03 0.22195E+03 0.10000E+03 0.79900E+04 + TOTAL MOMENTUM + 0.14898E+01 -0.13956E+01 0.63374E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1155545752E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730776E+03 -0.975720E+00 -0.107548E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.975721E+00 0.730667E+03 -0.291231E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.107546E+00 -0.291223E+00 0.731477E+03 + Pressure Internal(Hartree/bohr^3) + -0.4655699633E-02 0.6216210666E-05 0.6851726736E-06 + 0.6216210666E-05 -0.4655001216E-02 0.1855375699E-05 + 0.6851726736E-06 0.1855375699E-05 -0.4660159524E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997803964033092 0.998783864308679 0.004737763203779 1 1 1 + 29 0.162541753225573 0.173038225630122 0.992210789814798 1 1 1 + 29 0.160219113553670 0.994505523756850 0.248990876040405 1 1 1 + 29 0.005616155996770 0.163564210126422 0.258314960622366 1 1 1 + 29 0.991607676823091 0.001134390599051 0.487700232313708 1 1 1 + 29 0.162893051213051 0.161474592972125 0.497265980652722 1 1 1 + 29 0.172106622006427 0.996028913081827 0.740761804650899 1 1 1 + 29 0.003366250195814 0.166789941711587 0.739515925798710 1 1 1 + 29 0.997493087857342 0.326158138010957 0.004808904805172 1 1 1 + 29 0.158019936651406 0.492215686798761 0.011565615804333 1 1 1 + 29 0.172288846749837 0.334114153244506 0.264705936790794 1 1 1 + 29 0.003857430580404 0.506238570012890 0.255044489571802 1 1 1 + 29 0.001002293167252 0.334471182192051 0.507526885272607 1 1 1 + 29 0.163322199272587 0.497573913742176 0.511317411305729 1 1 1 + 29 0.175939919003032 0.334172378088535 0.743426465906842 1 1 1 + 29 0.993360844024983 0.492454152923070 0.752682025300184 1 1 1 + 29 0.997993765752881 0.674002876127691 0.995024357501538 1 1 1 + 29 0.162949346495956 0.828570661456728 0.996411616373749 1 1 1 + 29 0.170551538577058 0.666200500186186 0.262252974242310 1 1 1 + 29 0.996400572302441 0.830673130511399 0.257266402755950 1 1 1 + 29 0.997462673565003 0.663463757311677 0.508191591106934 1 1 1 + 29 0.174935616175988 0.833663383417171 0.498430978473310 1 1 1 + 29 0.158698220076688 0.661951706233785 0.759845449732286 1 1 1 + 29 0.998377151012648 0.839709485524851 0.738746699377191 1 1 1 + 29 0.336255193250355 0.007728649227953 0.006651051297492 1 1 1 + 29 0.505693775763600 0.161211502676587 0.985533708770788 1 1 1 + 29 0.505337107482859 0.995038027833516 0.241743008448877 1 1 1 + 29 0.327111742554219 0.168540991473310 0.259459190319201 1 1 1 + 29 0.337290459628133 0.001988185440588 0.499686514999724 1 1 1 + 29 0.507502873905665 0.171379801397294 0.495171255659051 1 1 1 + 29 0.507067667106521 0.995684495195226 0.737142703142657 1 1 1 + 29 0.336805938751123 0.160048014601186 0.751519313709141 1 1 1 + 29 0.328215516463361 0.324064072429519 0.011172631658462 1 1 1 + 29 0.501192435143803 0.496163460135736 0.008197845378768 1 1 1 + 29 0.503898533736997 0.331743426154369 0.236697751336748 1 1 1 + 29 0.332192486408425 0.501613647414235 0.256425818970545 1 1 1 + 29 0.338537788769219 0.338708316086547 0.495553162203850 1 1 1 + 29 0.494985762880852 0.492521194138597 0.507362642447678 1 1 1 + 29 0.503834777965739 0.337711110739846 0.756139613349180 1 1 1 + 29 0.337390393332137 0.497440500397476 0.763876681918110 1 1 1 + 29 0.338915543889706 0.672390160823101 0.013169878170453 1 1 1 + 29 0.503895695706568 0.832732869852970 0.011316428233304 1 1 1 + 29 0.496064023152129 0.667937231184513 0.257888271160713 1 1 1 + 29 0.334926403708388 0.837537637710005 0.260787116826115 1 1 1 + 29 0.337976790144181 0.660314476190465 0.510662821024318 1 1 1 + 29 0.497076288181608 0.837575171271210 0.496055742506685 1 1 1 + 29 0.494582900272192 0.661547996075947 0.760813569849241 1 1 1 + 29 0.341097323853393 0.834332265403728 0.755146929168265 1 1 1 + 29 0.661605625768110 0.001599709709648 0.988801852239195 1 1 1 + 29 0.833915842207602 0.163366426699689 0.005630622964249 1 1 1 + 29 0.828213553497466 0.004260626085266 0.239222912435622 1 1 1 + 29 0.658530533862284 0.166498394282937 0.245866723798082 1 1 1 + 29 0.671440464406264 0.004337871418621 0.494853688426320 1 1 1 + 29 0.830434825942933 0.168359091959401 0.501191070680163 1 1 1 + 29 0.825520663613752 0.993628687535584 0.745078555265483 1 1 1 + 29 0.669484872835080 0.174218638610009 0.757441461123320 1 1 1 + 29 0.673155357981221 0.329314827347568 0.000783936240742 1 1 1 + 29 0.841345211361275 0.498682027418021 0.008002127647452 1 1 1 + 29 0.824742111416876 0.327662149198026 0.246257847760528 1 1 1 + 29 0.661683138048073 0.504128850361341 0.242086146759161 1 1 1 + 29 0.661256616183197 0.339546666340568 0.510704910335702 1 1 1 + 29 0.836546007143846 0.498503116973723 0.492162695638705 1 1 1 + 29 0.837016935612442 0.339226667221253 0.753523776698918 1 1 1 + 29 0.665143894924523 0.505830631570003 0.740507450329923 1 1 1 + 29 0.672728756206484 0.665768828572832 0.991681983452987 1 1 1 + 29 0.833944290207455 0.836284095279442 0.009655842309575 1 1 1 + 29 0.831111285065337 0.672539505760629 0.246542907434220 1 1 1 + 29 0.662176273743876 0.838451808921301 0.257918059227573 1 1 1 + 29 0.672940564204212 0.661988714705404 0.496680416589554 1 1 1 + 29 0.838028987403145 0.825785372110180 0.498594727988249 1 1 1 + 29 0.831730190046718 0.670755632234971 0.757956721948732 1 1 1 + 29 0.667000501490246 0.837016401888339 0.757428500451638 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002196035966909 -0.001216135691320 0.004737763203779 1 1 1 + 29 0.162541753225573 0.173038225630122 -0.007789210185203 1 1 1 + 29 0.160219113553670 -0.005494476243151 0.248990876040405 1 1 1 + 29 0.005616155996770 0.163564210126421 0.258314960622366 1 1 1 + 29 -0.008392323176910 0.001134390599051 0.487700232313708 1 1 1 + 29 0.162893051213051 0.161474592972125 0.497265980652722 1 1 1 + 29 0.172106622006427 -0.003971086918172 0.740761804650900 1 1 1 + 29 0.003366250195814 0.166789941711587 0.739515925798710 1 1 1 + 29 -0.002506912142658 0.326158138010957 0.004808904805172 1 1 1 + 29 0.158019936651406 0.492215686798761 0.011565615804333 1 1 1 + 29 0.172288846749837 0.334114153244506 0.264705936790795 1 1 1 + 29 0.003857430580405 0.506238570012890 0.255044489571802 1 1 1 + 29 0.001002293167252 0.334471182192051 0.507526885272607 1 1 1 + 29 0.163322199272587 0.497573913742176 0.511317411305730 1 1 1 + 29 0.175939919003032 0.334172378088536 0.743426465906842 1 1 1 + 29 -0.006639155975016 0.492454152923070 0.752682025300184 1 1 1 + 29 -0.002006234247119 0.674002876127690 -0.004975642498461 1 1 1 + 29 0.162949346495957 0.828570661456729 -0.003588383626252 1 1 1 + 29 0.170551538577058 0.666200500186186 0.262252974242310 1 1 1 + 29 -0.003599427697559 0.830673130511399 0.257266402755950 1 1 1 + 29 -0.002537326434996 0.663463757311677 0.508191591106934 1 1 1 + 29 0.174935616175988 0.833663383417171 0.498430978473309 1 1 1 + 29 0.158698220076687 0.661951706233785 0.759845449732286 1 1 1 + 29 -0.001622848987352 0.839709485524851 0.738746699377192 1 1 1 + 29 0.336255193250354 0.007728649227952 0.006651051297492 1 1 1 + 29 0.505693775763601 0.161211502676586 -0.014466291229211 1 1 1 + 29 0.505337107482859 -0.004961972166484 0.241743008448877 1 1 1 + 29 0.327111742554220 0.168540991473310 0.259459190319201 1 1 1 + 29 0.337290459628133 0.001988185440589 0.499686514999724 1 1 1 + 29 0.507502873905664 0.171379801397293 0.495171255659052 1 1 1 + 29 0.507067667106522 -0.004315504804774 0.737142703142657 1 1 1 + 29 0.336805938751122 0.160048014601186 0.751519313709142 1 1 1 + 29 0.328215516463361 0.324064072429519 0.011172631658462 1 1 1 + 29 0.501192435143804 0.496163460135737 0.008197845378768 1 1 1 + 29 0.503898533736998 0.331743426154370 0.236697751336748 1 1 1 + 29 0.332192486408425 0.501613647414235 0.256425818970545 1 1 1 + 29 0.338537788769219 0.338708316086547 0.495553162203850 1 1 1 + 29 0.494985762880853 0.492521194138597 0.507362642447678 1 1 1 + 29 0.503834777965739 0.337711110739846 0.756139613349179 1 1 1 + 29 0.337390393332137 0.497440500397476 0.763876681918109 1 1 1 + 29 0.338915543889705 0.672390160823101 0.013169878170454 1 1 1 + 29 0.503895695706568 0.832732869852970 0.011316428233304 1 1 1 + 29 0.496064023152129 0.667937231184514 0.257888271160713 1 1 1 + 29 0.334926403708388 0.837537637710005 0.260787116826114 1 1 1 + 29 0.337976790144182 0.660314476190464 0.510662821024318 1 1 1 + 29 0.497076288181608 0.837575171271210 0.496055742506685 1 1 1 + 29 0.494582900272192 0.661547996075948 0.760813569849241 1 1 1 + 29 0.341097323853392 0.834332265403728 0.755146929168265 1 1 1 + 29 0.661605625768108 0.001599709709648 -0.011198147760805 1 1 1 + 29 0.833915842207601 0.163366426699688 0.005630622964249 1 1 1 + 29 0.828213553497466 0.004260626085266 0.239222912435622 1 1 1 + 29 0.658530533862284 0.166498394282938 0.245866723798082 1 1 1 + 29 0.671440464406264 0.004337871418621 0.494853688426320 1 1 1 + 29 0.830434825942933 0.168359091959401 0.501191070680163 1 1 1 + 29 0.825520663613752 -0.006371312464416 0.745078555265483 1 1 1 + 29 0.669484872835080 0.174218638610009 0.757441461123320 1 1 1 + 29 0.673155357981220 0.329314827347568 0.000783936240742 1 1 1 + 29 0.841345211361275 0.498682027418022 0.008002127647452 1 1 1 + 29 0.824742111416876 0.327662149198026 0.246257847760528 1 1 1 + 29 0.661683138048074 0.504128850361341 0.242086146759162 1 1 1 + 29 0.661256616183197 0.339546666340569 0.510704910335702 1 1 1 + 29 0.836546007143846 0.498503116973722 0.492162695638706 1 1 1 + 29 0.837016935612442 0.339226667221254 0.753523776698919 1 1 1 + 29 0.665143894924523 0.505830631570003 0.740507450329923 1 1 1 + 29 0.672728756206484 0.665768828572832 -0.008318016547013 1 1 1 + 29 0.833944290207455 0.836284095279441 0.009655842309575 1 1 1 + 29 0.831111285065336 0.672539505760629 0.246542907434220 1 1 1 + 29 0.662176273743876 0.838451808921301 0.257918059227573 1 1 1 + 29 0.672940564204212 0.661988714705404 0.496680416589553 1 1 1 + 29 0.838028987403145 0.825785372110180 0.498594727988249 1 1 1 + 29 0.831730190046717 0.670755632234971 0.757956721948733 1 1 1 + 29 0.667000501490246 0.837016401888338 0.757428500451638 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.272700446809877 -0.102700418312860 0.544994456892557 + 29 -0.108432638412873 0.761608686843132 -0.325610004680457 + 29 -0.603397939327149 -0.184321100763585 0.129310933540356 + 29 0.529145196271570 -0.523324573875173 0.484888086642792 + 29 -0.212738263328567 0.228061795237854 -0.616988762446540 + 29 -0.475822116732705 -0.176630673276801 -0.393599171443731 + 29 0.398228160024479 -0.190133636935947 -0.571422847007381 + 29 0.406258988269725 0.318839886855666 -0.510742804576660 + 29 -0.137884991841998 -0.240839375180059 -0.104943469305856 + 29 -0.531526430764357 -0.384261329287043 0.453484706972254 + 29 0.767524909388622 0.013224889295724 0.319762821316221 + 29 0.279588470619399 0.396825495971925 0.022921440908691 + 29 0.139747427669030 0.201568184454846 0.632918638322938 + 29 -0.366139259181769 -0.401744560272417 0.148372078488329 + 29 0.397413144526616 0.255499536802505 -0.315484818552874 + 29 -0.586650849096749 -0.626906617585222 -0.204667181286110 + 29 0.003938166362596 0.491365154647142 -0.386734288148029 + 29 -0.380897875913292 -0.485185535916697 -0.224285691188699 + 29 0.182036782602019 -0.140768428951693 0.351671357092388 + 29 -0.470100537745582 0.030883635222368 0.244063953555119 + 29 -0.290797485756890 -0.129530155953611 0.091053087456186 + 29 0.507916043132340 0.251074718513640 -0.421785749746303 + 29 -0.666009519656049 -0.033725294924863 0.301933800117866 + 29 -0.246444166034890 0.170585242172292 -0.437326366110317 + 29 0.356723024401324 0.601143717511417 0.127371088946600 + 29 0.550543983557828 -0.493443843645875 -0.518821997350210 + 29 0.516289347764936 -0.844240305726391 -0.538854807140975 + 29 -0.550259031290926 0.435798216919638 0.225609865989149 + 29 0.022400202575832 -0.153122706272951 0.154860223776431 + 29 0.576634847226711 0.238660606706906 -0.347703413557580 + 29 0.355534863718696 -0.476193426111249 -0.354559374497555 + 29 0.019346584686514 -0.553613635406836 0.372306983663313 + 29 -0.493786205669776 -0.548958109290887 0.478664154499728 + 29 0.130522269447849 -0.338720121717076 0.279781655378424 + 29 0.322764896197196 0.027478148100884 -0.534569893232064 + 29 -0.068895746644901 0.125158078486243 0.390894118398389 + 29 0.085444303323558 0.655648374949004 -0.483310421941503 + 29 -0.483572054143992 -0.757833557638788 0.499496666919377 + 29 0.456688406023397 0.474540594891094 -0.229157609540223 + 29 0.598233744040732 -0.111783556760446 -0.124850584439311 + 29 0.625104692196084 0.398165444958466 0.332936817689778 + 29 0.232566010728468 0.100353152439769 0.598376825098640 + 29 -0.490264395173792 0.168881534746570 -0.018554754713954 + 29 0.201081417581127 0.183397413875951 0.660171040731263 + 29 0.461111985093781 -0.371988270912511 -0.051614513163241 + 29 -0.502563145338455 0.559571134889704 -0.439453673251392 + 29 -0.630261214733626 -0.454371319350492 0.274071667387207 + 29 0.418001583499119 0.085908100527994 -0.082013205425571 + 29 -0.548660557573731 0.144549319355560 -0.492023896398815 + 29 -0.149733531659852 -0.015104785767660 0.566038956333525 + 29 -0.092898044012623 0.206597227375667 -0.581168067194551 + 29 -0.598319510091557 0.076706297679087 -0.023440067358143 + 29 0.231862841708517 0.261552543437065 -0.170240341369855 + 29 0.004457119837453 -0.250885398415698 0.038343884450108 + 29 -0.682875903012837 -0.633378641044954 -0.195073503830721 + 29 -0.173686182668331 0.452846178427547 0.691857555463930 + 29 0.320509344962301 -0.663559034333651 0.231631215001113 + 29 0.505073055958510 -0.176542417911652 0.025452568736001 + 29 -0.567314294700961 -0.343869370716967 -0.582799718003861 + 29 -0.472188029871726 0.279891235139255 -0.436729650691360 + 29 -0.653151141446164 0.256383317969675 0.679990782864690 + 29 0.351872667204293 0.012789864543532 -0.028020016708332 + 29 0.518078907590293 0.574462027418978 0.120035342413329 + 29 -0.360678655763586 0.298262500258789 -0.702043572196669 + 29 0.549918833860389 -0.048382598529584 -0.536413724374284 + 29 0.258751469319536 -0.076713147145299 0.472715274569140 + 29 -0.086811861731860 0.600925836295109 -0.030406671673553 + 29 -0.643788500714732 0.577129060952916 0.251931892521437 + 29 0.656608986389422 -0.427564902331089 -0.156371304329180 + 29 0.753094550637207 -0.577404553121295 -0.059419194668047 + 29 -0.288825233579376 0.291670132829885 0.349121108909361 + 29 0.188288355367383 0.762224862031907 0.652433725379442 + Velocity (bohr/fs) + 29 -0.000170111333744 -0.000241731535791 -0.002151591204647 + 29 -0.006078822029212 0.001558311266322 -0.004124370952483 + 29 -0.002324271206782 -0.006485563355248 -0.003388987593718 + 29 0.003003634019692 0.002426651807604 0.002776470552798 + 29 -0.010065524471077 -0.001780365135242 -0.004456542397179 + 29 0.000167637350456 -0.005017250496448 0.001407580212275 + 29 0.002714395075444 -0.003954956601639 -0.003076384559715 + 29 0.000734638820152 -0.003824138293980 -0.004547011373603 + 29 -0.001151885996473 -0.008673567222161 0.006337997511262 + 29 -0.006931359402547 -0.006734582192879 0.006162263283632 + 29 -0.000979176490207 0.001004607727015 0.011107657034304 + 29 0.002070025358896 0.004299087476951 0.004389763586213 + 29 -0.000150931902071 -0.000546863161461 -0.000767115695125 + 29 -0.001575644119442 0.001041085133060 0.009852200850612 + 29 0.010189352183704 -0.000562475842491 -0.003362823118528 + 29 -0.003532462234577 -0.003845331399542 0.004920470223542 + 29 -0.002953241342806 0.005159250165133 -0.000828242131163 + 29 -0.001040271351493 -0.001558316294299 -0.000763656498330 + 29 0.003766365981663 0.001156698958367 0.008083876885458 + 29 -0.000326593145128 -0.004538704477512 0.004961526203132 + 29 -0.000067492038461 -0.003513869676056 0.006824093210032 + 29 0.006097181121062 -0.002613003726364 0.002279109937478 + 29 -0.004406134952944 -0.006846299710634 0.005710766953585 + 29 0.000094783369042 0.008821468516584 -0.007258821477671 + 29 0.000568131341458 0.004729472670460 0.005666738074624 + 29 0.001800179897706 -0.002666436383116 -0.008464434439733 + 29 0.001974657663883 0.002486624748820 -0.002654769187484 + 29 -0.002578825195267 -0.002777399413037 0.007356738725163 + 29 0.005869860427133 0.006124556828720 -0.002582241127211 + 29 0.004218861992928 0.003871789023396 -0.001658319538491 + 29 0.006334969421890 -0.002038639391240 -0.009280196726736 + 29 0.005454379754056 -0.003502458267721 -0.003170666062466 + 29 -0.001281251610937 -0.007240935338124 0.005074523984259 + 29 0.000506959665221 -0.003161365972291 0.005145441626352 + 29 0.002121589292187 -0.002443114553983 -0.008184793368417 + 29 -0.000525869506884 0.001530645570540 0.001928398261040 + 29 0.006649979961950 0.000364967153822 0.000835772845470 + 29 -0.002237983084681 -0.002798125248132 0.000541160442624 + 29 0.000081987988102 0.000760128059608 0.009581732439335 + 29 -0.001067631056754 -0.002842102834451 0.015231621146155 + 29 0.001134745846626 0.004153763559058 0.009144262856732 + 29 0.002931567138251 -0.002169127510533 0.004075174037182 + 29 0.000126785142036 -0.000405809554887 0.007861127835946 + 29 -0.001015213768808 0.004657579270140 0.003256684441416 + 29 0.001837129908586 -0.005783960550474 0.010731671369254 + 29 0.001700870870613 0.000140514081090 0.001599932533908 + 29 -0.000873799828571 -0.001750106365498 0.007041223381390 + 29 0.007112668300560 -0.000238876685552 0.006171831682620 + 29 -0.001270493471123 0.001058163836813 -0.005538055885221 + 29 0.002903526692820 -0.005347630494303 -0.000626360998985 + 29 -0.007922565170925 0.003662114261522 -0.004690068848384 + 29 -0.006365377897881 -0.001521362977372 -0.002720272635373 + 29 0.005251196662429 0.003670357897547 -0.003381148442553 + 29 -0.005052859363556 0.005397779342341 0.001013294691344 + 29 -0.003916983736731 -0.002460551065019 -0.002622669729271 + 29 0.006635731956034 0.006718372273335 0.000252123177484 + 29 0.006062926587363 0.001264995808016 -0.002541800258100 + 29 0.006290669601015 0.000535240588312 0.006962873516246 + 29 -0.006100673157867 -0.004443007341147 0.003414668009865 + 29 -0.002849856017925 0.003498486827610 -0.003372530980288 + 29 -0.000138127457244 0.006280338128651 0.003082008282533 + 29 0.001050819213910 -0.002566711247103 -0.008098663009223 + 29 -0.000974625686669 0.002314469584553 0.002301634123984 + 29 0.001968287176090 0.005600572295970 -0.001624474583836 + 29 0.003184631123965 -0.000743714290557 -0.002668700033891 + 29 -0.001812837747969 0.005224446398997 0.005159354689260 + 29 -0.002588515572156 0.002545682676237 -0.003602612973687 + 29 0.000772089073812 0.001393250636155 0.005400705995049 + 29 0.001496669066777 -0.001988594276406 -0.001598636679791 + 29 -0.000894387936677 -0.004437576128709 -0.001212545442594 + 29 0.000220829310156 0.002593363054826 0.004617199893685 + 29 -0.001898367241101 -0.002571637924174 0.000262045737876 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459049E+06 + 29 0.1661384723E+03 -0.1678669963E+04 0.1899868406E+02 + 29 0.1661877083E+03 -0.1678551334E+04 0.1899997880E+02 + 29 0.1661749024E+03 -0.1678463883E+04 0.1900015063E+02 + 29 0.1661957726E+03 -0.1678356031E+04 0.1900134763E+02 + 29 0.1662137810E+03 -0.1678352394E+04 0.1900059674E+02 + 29 0.1662193638E+03 -0.1678246151E+04 0.1900194842E+02 + 29 0.1661508316E+03 -0.1678631240E+04 0.1900087137E+02 + 29 0.1661552544E+03 -0.1678754461E+04 0.1899680256E+02 + 29 0.1661834648E+03 -0.1678513523E+04 0.1899920856E+02 + 29 0.1661490030E+03 -0.1678888703E+04 0.1899600232E+02 + 29 0.1662183550E+03 -0.1678229003E+04 0.1900199627E+02 + 29 0.1661806783E+03 -0.1678543617E+04 0.1899998238E+02 + 29 0.1661835951E+03 -0.1678337527E+04 0.1900083194E+02 + 29 0.1661916155E+03 -0.1678270378E+04 0.1900139502E+02 + 29 0.1661831641E+03 -0.1678519573E+04 0.1899897418E+02 + 29 0.1662373734E+03 -0.1678270998E+04 0.1900214568E+02 + 29 0.1662073703E+03 -0.1678412156E+04 0.1900066299E+02 + 29 0.1661266303E+03 -0.1678640308E+04 0.1900111014E+02 + 29 0.1661512860E+03 -0.1678674828E+04 0.1899798137E+02 + 29 0.1662079771E+03 -0.1678370387E+04 0.1899938470E+02 + 29 0.1661873705E+03 -0.1678386283E+04 0.1899985989E+02 + 29 0.1661881241E+03 -0.1678649301E+04 0.1899763587E+02 + 29 0.1661394258E+03 -0.1678817254E+04 0.1899810678E+02 + 29 0.1661559645E+03 -0.1678417561E+04 0.1900083052E+02 + 29 0.1661426697E+03 -0.1678884745E+04 0.1899541737E+02 + 29 0.1662175730E+03 -0.1678244371E+04 0.1900172661E+02 + 29 0.1662409747E+03 -0.1678190482E+04 0.1900162422E+02 + 29 0.1661781971E+03 -0.1678626290E+04 0.1899793005E+02 + 29 0.1661879607E+03 -0.1678189668E+04 0.1900323023E+02 + 29 0.1661349355E+03 -0.1678684418E+04 0.1899756457E+02 + 29 0.1662138804E+03 -0.1678286724E+04 0.1900062359E+02 + 29 0.1661373876E+03 -0.1678632342E+04 0.1899931602E+02 + 29 0.1661685534E+03 -0.1678501736E+04 0.1900087667E+02 + 29 0.1661843105E+03 -0.1678333281E+04 0.1900285200E+02 + 29 0.1661793906E+03 -0.1678427847E+04 0.1899925596E+02 + 29 0.1661871404E+03 -0.1678422662E+04 0.1899907148E+02 + 29 0.1662295659E+03 -0.1678454421E+04 0.1899866372E+02 + 29 0.1662710836E+03 -0.1678242425E+04 0.1900191748E+02 + 29 0.1661915077E+03 -0.1678356950E+04 0.1899969672E+02 + 29 0.1661621657E+03 -0.1678411817E+04 0.1900064015E+02 + 29 0.1661670470E+03 -0.1678514646E+04 0.1900137533E+02 + 29 0.1662062139E+03 -0.1678354814E+04 0.1900015687E+02 + 29 0.1661769652E+03 -0.1678483862E+04 0.1899883066E+02 + 29 0.1662177817E+03 -0.1678283608E+04 0.1900170629E+02 + 29 0.1661755394E+03 -0.1678519450E+04 0.1899903948E+02 + 29 0.1662046270E+03 -0.1678368368E+04 0.1900083718E+02 + 29 0.1661700993E+03 -0.1678471154E+04 0.1900038826E+02 + 29 0.1661452020E+03 -0.1678669072E+04 0.1899801988E+02 + 29 0.1662490489E+03 -0.1678072970E+04 0.1900184853E+02 + 29 0.1661887130E+03 -0.1678454585E+04 0.1899942806E+02 + 29 0.1662077837E+03 -0.1678409289E+04 0.1899843069E+02 + 29 0.1662237267E+03 -0.1678187976E+04 0.1900201808E+02 + 29 0.1661809145E+03 -0.1678356665E+04 0.1900009285E+02 + 29 0.1661207025E+03 -0.1678618665E+04 0.1899883599E+02 + 29 0.1661587007E+03 -0.1678481865E+04 0.1900007534E+02 + 29 0.1662010774E+03 -0.1678259659E+04 0.1900167893E+02 + 29 0.1662242428E+03 -0.1678186863E+04 0.1900138267E+02 + 29 0.1661453096E+03 -0.1678482730E+04 0.1899939229E+02 + 29 0.1661602918E+03 -0.1678688639E+04 0.1899852871E+02 + 29 0.1661390533E+03 -0.1678505200E+04 0.1900092649E+02 + 29 0.1661946241E+03 -0.1678423065E+04 0.1899952954E+02 + 29 0.1661561796E+03 -0.1678522911E+04 0.1899859923E+02 + 29 0.1661912441E+03 -0.1678334966E+04 0.1900234408E+02 + 29 0.1662014339E+03 -0.1678517600E+04 0.1899870825E+02 + 29 0.1661728681E+03 -0.1678504386E+04 0.1899969800E+02 + 29 0.1662056139E+03 -0.1678345733E+04 0.1899972451E+02 + 29 0.1661895317E+03 -0.1678190192E+04 0.1900307313E+02 + 29 0.1661875560E+03 -0.1678433330E+04 0.1899945705E+02 + 29 0.1661434981E+03 -0.1678732869E+04 0.1899788080E+02 + 29 0.1662157033E+03 -0.1678226281E+04 0.1900264182E+02 + 29 0.1662040477E+03 -0.1678470704E+04 0.1899871231E+02 + 29 0.1661848287E+03 -0.1678484489E+04 0.1899970415E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3700000000E+02, Etot,Ep,Ek (eV) = -0.3576757255E+06 -0.3576805487E+06 0.4823165694E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3700000000E+02 0.51825E+03 0.30000E+03 0.22995E+03 0.10000E+03 0.85083E+04 + TOTAL MOMENTUM + 0.16727E+01 -0.15672E+01 0.71150E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1065795818E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730558E+03 -0.101835E+01 -0.126414E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.101835E+01 0.730424E+03 -0.321039E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.126399E+00 -0.321054E+00 0.731355E+03 + Pressure Internal(Hartree/bohr^3) + -0.4654306359E-02 0.6487799643E-05 0.8053222498E-06 + 0.6487799643E-05 -0.4653455625E-02 0.2045350988E-05 + 0.8053222498E-06 0.2045350988E-05 -0.4659385087E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997797104794074 0.998772126886557 0.004565760815859 1 1 1 + 29 0.162229302427125 0.173113194678132 0.991895443422075 1 1 1 + 29 0.160103573168406 0.994172646116034 0.248727596507677 1 1 1 + 29 0.005767219131000 0.163692899325276 0.258524462494792 1 1 1 + 29 0.991090541896607 0.001041064366111 0.487362267742255 1 1 1 + 29 0.162905013765004 0.161217315741990 0.497378893840267 1 1 1 + 29 0.172243697102714 0.995826464422323 0.740530030455301 1 1 1 + 29 0.003401263130533 0.166590676625404 0.739169855474785 1 1 1 + 29 0.997434701015306 0.325712919423516 0.005299848505762 1 1 1 + 29 0.157666515892930 0.491871375786749 0.012037124000506 1 1 1 + 29 0.172233031551414 0.334165822783470 0.265561060435703 1 1 1 + 29 0.003962133891289 0.506457305466722 0.255383520163829 1 1 1 + 29 0.000993539894405 0.334441596728692 0.507460962951155 1 1 1 + 29 0.163243573559714 0.497630362629359 0.512077301291912 1 1 1 + 29 0.176462143561365 0.334141611308803 0.743169870988599 1 1 1 + 29 0.993182935115216 0.492260404884945 0.753064458152775 1 1 1 + 29 0.997841573814874 0.674265270416177 0.994964399135257 1 1 1 + 29 0.162898408756896 0.828493760464746 0.996354946804128 1 1 1 + 29 0.170744326772596 0.666261082284251 0.262874065068869 1 1 1 + 29 0.996387029869585 0.830439060007361 0.257647304997580 1 1 1 + 29 0.997461228203242 0.663283611949599 0.508718049118970 1 1 1 + 29 0.175246221270559 0.833526995041741 0.498611544877966 1 1 1 + 29 0.158475850147165 0.661599189431018 0.760283651803195 1 1 1 + 29 0.998383756870077 0.840162815605276 0.738190272312173 1 1 1 + 29 0.336281973127405 0.007968132277964 0.007087680320606 1 1 1 + 29 0.505782681933515 0.161077564011069 0.984884957971006 1 1 1 + 29 0.505435242916694 0.995172049716392 0.241543478178585 1 1 1 + 29 0.326982715048063 0.168394841810375 0.260025404354938 1 1 1 + 29 0.337592744982126 0.002304820490319 0.499485318521164 1 1 1 + 29 0.507716219244186 0.171577625771666 0.495046734121144 1 1 1 + 29 0.507391588996879 0.995582782935885 0.736429182835029 1 1 1 + 29 0.337086837991451 0.159871420763348 0.751270360415625 1 1 1 + 29 0.328152951205947 0.323694822726795 0.011559808008902 1 1 1 + 29 0.501217643901597 0.496002939216432 0.008592587457557 1 1 1 + 29 0.504005592133002 0.331617353766441 0.236070778178418 1 1 1 + 29 0.332165872674593 0.501691638608635 0.256570761299212 1 1 1 + 29 0.338879828866288 0.338722539087666 0.495622822592248 1 1 1 + 29 0.494873831091254 0.492382317857694 0.507399231184047 1 1 1 + 29 0.503835810955001 0.337746959834309 0.756882557040465 1 1 1 + 29 0.337331203583505 0.497294843500703 0.765055194161001 1 1 1 + 29 0.338969642831668 0.672601399164376 0.013873119234130 1 1 1 + 29 0.504045118165686 0.832620405261833 0.011625113152071 1 1 1 + 29 0.496073981737344 0.667915141863134 0.258496027212337 1 1 1 + 29 0.334872690094513 0.837776335756764 0.261031895548067 1 1 1 + 29 0.338068225110332 0.660019059760484 0.511492778791234 1 1 1 + 29 0.497167436763791 0.837578500831433 0.496184002649936 1 1 1 + 29 0.494542282489698 0.661460997853545 0.761354890720912 1 1 1 + 29 0.341460879798440 0.834319357052891 0.755624790080698 1 1 1 + 29 0.661543998288856 0.001653220988734 0.988378991022778 1 1 1 + 29 0.834066491459943 0.163090998024133 0.005576280172703 1 1 1 + 29 0.827805996113887 0.004447871126385 0.238866523867537 1 1 1 + 29 0.658206741803206 0.166419470712510 0.245656728285751 1 1 1 + 29 0.671709409635869 0.004525157173651 0.494594154718011 1 1 1 + 29 0.830174448514453 0.168638963309382 0.501268983073690 1 1 1 + 29 0.825323614842981 0.993506334902056 0.744877902270067 1 1 1 + 29 0.669827989651390 0.174561635132453 0.757453694720657 1 1 1 + 29 0.673465507751594 0.329384642727844 0.000585060578109 1 1 1 + 29 0.841665805729014 0.498710839149911 0.008539999186613 1 1 1 + 29 0.824431741480258 0.327435628273571 0.246527865618605 1 1 1 + 29 0.661539600230565 0.504307152384206 0.241830072465773 1 1 1 + 29 0.661254063543286 0.339868466263703 0.510935981138315 1 1 1 + 29 0.836597691189073 0.498370778966220 0.491537069456211 1 1 1 + 29 0.836963098056795 0.339341904790721 0.753700404440190 1 1 1 + 29 0.665247830500959 0.506117114209882 0.740389258831188 1 1 1 + 29 0.672888999965043 0.665730847136720 0.991481350923946 1 1 1 + 29 0.833849076374032 0.836553818587470 0.010049637312725 1 1 1 + 29 0.830978519631150 0.672666471546608 0.246264791670167 1 1 1 + 29 0.662220554169422 0.838519562465659 0.258332821804427 1 1 1 + 29 0.673013090918989 0.661889241174703 0.496558502165261 1 1 1 + 29 0.837977641737826 0.825560763004065 0.498501637054133 1 1 1 + 29 0.831743586528979 0.670887215854308 0.758309911073671 1 1 1 + 29 0.666901373194994 0.836878572876021 0.757441914181223 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002202895205926 -0.001227873113443 0.004565760815859 1 1 1 + 29 0.162229302427124 0.173113194678132 -0.008104556577925 1 1 1 + 29 0.160103573168405 -0.005827353883966 0.248727596507678 1 1 1 + 29 0.005767219131000 0.163692899325276 0.258524462494791 1 1 1 + 29 -0.008909458103393 0.001041064366111 0.487362267742254 1 1 1 + 29 0.162905013765003 0.161217315741989 0.497378893840267 1 1 1 + 29 0.172243697102714 -0.004173535577676 0.740530030455302 1 1 1 + 29 0.003401263130532 0.166590676625403 0.739169855474786 1 1 1 + 29 -0.002565298984694 0.325712919423516 0.005299848505762 1 1 1 + 29 0.157666515892930 0.491871375786748 0.012037124000506 1 1 1 + 29 0.172233031551413 0.334165822783470 0.265561060435704 1 1 1 + 29 0.003962133891289 0.506457305466722 0.255383520163828 1 1 1 + 29 0.000993539894406 0.334441596728692 0.507460962951155 1 1 1 + 29 0.163243573559714 0.497630362629360 0.512077301291912 1 1 1 + 29 0.176462143561365 0.334141611308804 0.743169870988599 1 1 1 + 29 -0.006817064884784 0.492260404884945 0.753064458152775 1 1 1 + 29 -0.002158426185126 0.674265270416177 -0.005035600864742 1 1 1 + 29 0.162898408756897 0.828493760464746 -0.003645053195872 1 1 1 + 29 0.170744326772596 0.666261082284252 0.262874065068869 1 1 1 + 29 -0.003612970130416 0.830439060007361 0.257647304997579 1 1 1 + 29 -0.002538771796757 0.663283611949599 0.508718049118970 1 1 1 + 29 0.175246221270559 0.833526995041741 0.498611544877966 1 1 1 + 29 0.158475850147165 0.661599189431018 0.760283651803195 1 1 1 + 29 -0.001616243129923 0.840162815605276 0.738190272312173 1 1 1 + 29 0.336281973127405 0.007968132277964 0.007087680320606 1 1 1 + 29 0.505782681933515 0.161077564011069 -0.015115042028993 1 1 1 + 29 0.505435242916694 -0.004827950283608 0.241543478178585 1 1 1 + 29 0.326982715048063 0.168394841810375 0.260025404354938 1 1 1 + 29 0.337592744982126 0.002304820490320 0.499485318521164 1 1 1 + 29 0.507716219244185 0.171577625771665 0.495046734121145 1 1 1 + 29 0.507391588996879 -0.004417217064115 0.736429182835029 1 1 1 + 29 0.337086837991451 0.159871420763348 0.751270360415626 1 1 1 + 29 0.328152951205947 0.323694822726795 0.011559808008902 1 1 1 + 29 0.501217643901598 0.496002939216432 0.008592587457557 1 1 1 + 29 0.504005592133003 0.331617353766441 0.236070778178419 1 1 1 + 29 0.332165872674593 0.501691638608635 0.256570761299212 1 1 1 + 29 0.338879828866287 0.338722539087666 0.495622822592247 1 1 1 + 29 0.494873831091255 0.492382317857693 0.507399231184046 1 1 1 + 29 0.503835810955000 0.337746959834309 0.756882557040465 1 1 1 + 29 0.337331203583505 0.497294843500702 0.765055194161000 1 1 1 + 29 0.338969642831667 0.672601399164376 0.013873119234130 1 1 1 + 29 0.504045118165686 0.832620405261833 0.011625113152071 1 1 1 + 29 0.496073981737344 0.667915141863135 0.258496027212337 1 1 1 + 29 0.334872690094513 0.837776335756764 0.261031895548067 1 1 1 + 29 0.338068225110332 0.660019059760483 0.511492778791235 1 1 1 + 29 0.497167436763791 0.837578500831434 0.496184002649936 1 1 1 + 29 0.494542282489698 0.661460997853546 0.761354890720911 1 1 1 + 29 0.341460879798440 0.834319357052892 0.755624790080698 1 1 1 + 29 0.661543998288855 0.001653220988734 -0.011621008977222 1 1 1 + 29 0.834066491459943 0.163090998024132 0.005576280172703 1 1 1 + 29 0.827805996113888 0.004447871126385 0.238866523867537 1 1 1 + 29 0.658206741803206 0.166419470712510 0.245656728285751 1 1 1 + 29 0.671709409635869 0.004525157173651 0.494594154718011 1 1 1 + 29 0.830174448514453 0.168638963309382 0.501268983073691 1 1 1 + 29 0.825323614842980 -0.006493665097944 0.744877902270067 1 1 1 + 29 0.669827989651390 0.174561635132453 0.757453694720656 1 1 1 + 29 0.673465507751594 0.329384642727844 0.000585060578110 1 1 1 + 29 0.841665805729014 0.498710839149912 0.008539999186613 1 1 1 + 29 0.824431741480258 0.327435628273571 0.246527865618605 1 1 1 + 29 0.661539600230565 0.504307152384205 0.241830072465774 1 1 1 + 29 0.661254063543286 0.339868466263703 0.510935981138315 1 1 1 + 29 0.836597691189073 0.498370778966220 0.491537069456212 1 1 1 + 29 0.836963098056795 0.339341904790722 0.753700404440191 1 1 1 + 29 0.665247830500959 0.506117114209881 0.740389258831188 1 1 1 + 29 0.672888999965043 0.665730847136720 -0.008518649076055 1 1 1 + 29 0.833849076374032 0.836553818587469 0.010049637312725 1 1 1 + 29 0.830978519631149 0.672666471546608 0.246264791670167 1 1 1 + 29 0.662220554169422 0.838519562465659 0.258332821804427 1 1 1 + 29 0.673013090918989 0.661889241174703 0.496558502165260 1 1 1 + 29 0.837977641737826 0.825560763004065 0.498501637054133 1 1 1 + 29 0.831743586528979 0.670887215854308 0.758309911073671 1 1 1 + 29 0.666901373194993 0.836878572876020 0.757441914181223 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.272629232754325 -0.097186556462326 0.529858991552020 + 29 -0.138317538942620 0.774947256568811 -0.329239052526612 + 29 -0.594396538602247 -0.203474805835818 0.108734024489717 + 29 0.542073617629584 -0.496923883183651 0.484003569435993 + 29 -0.231031898078418 0.209153119605297 -0.607520108165647 + 29 -0.466466809231054 -0.174761133699360 -0.389280499787041 + 29 0.386018163208198 -0.199644290948168 -0.580258626639580 + 29 0.413006801543568 0.306610851958103 -0.514557341039465 + 29 -0.122686130570514 -0.267519638654000 -0.086961555964109 + 29 -0.544258593872688 -0.392513675104212 0.462112235587823 + 29 0.750502568370885 0.009166456178268 0.344859554385169 + 29 0.273783383585731 0.394094889717143 0.021664834154638 + 29 0.140276569009763 0.199695331105291 0.610207342382035 + 29 -0.378226520290394 -0.397357952990820 0.168992929582768 + 29 0.430360925407920 0.273203006320483 -0.324482149519255 + 29 -0.592289134981698 -0.624248102493144 -0.194408131677277 + 29 0.000499632354171 0.492820989400910 -0.391616634996217 + 29 -0.378861243900062 -0.484486251495055 -0.220487261254587 + 29 0.189376501055370 -0.135490177853901 0.361457310624877 + 29 -0.471270500479781 0.021020483779591 0.256963291571679 + 29 -0.284809047399845 -0.141164148081671 0.096902948818751 + 29 0.506856993762982 0.239992929688118 -0.430802686429299 + 29 -0.675529800634148 -0.056506100302248 0.294890449909638 + 29 -0.249871461125223 0.205960007729851 -0.460956574884406 + 29 0.362098810195450 0.608411173476282 0.144769121606281 + 29 0.548867760070314 -0.495405716231648 -0.534809539459552 + 29 0.517869607442843 -0.827525904156693 -0.548530389020569 + 29 -0.548298268459736 0.415019904931957 0.248710685205948 + 29 0.033625376242054 -0.114077614106447 0.138341270533580 + 29 0.573890963174119 0.236703838260174 -0.362888417221127 + 29 0.361608719556490 -0.493847897264884 -0.377499537789306 + 29 0.036716627164359 -0.554365821257564 0.359287969112776 + 29 -0.482711932036726 -0.555506245546942 0.480498751876470 + 29 0.129621016627200 -0.362756372858391 0.290075595206581 + 29 0.327760261015182 0.029202990187094 -0.562119490201481 + 29 -0.063260403133556 0.136964922933286 0.389747647748103 + 29 0.095819141374455 0.653335756525530 -0.484040015233359 + 29 -0.491967020391973 -0.763733457867668 0.481985866784838 + 29 0.446354339093642 0.461870319478677 -0.191854085639877 + 29 0.585206993465858 -0.122633643331348 -0.101134733245648 + 29 0.625761024874742 0.410368505794235 0.349421972623690 + 29 0.231608361024779 0.092771637236786 0.592671890123883 + 29 -0.478342723217040 0.160051480170385 -0.004237777953618 + 29 0.181726372008515 0.197091097669645 0.662731695291778 + 29 0.463698502253077 -0.385244582003315 -0.038878732519926 + 29 -0.493001976775661 0.559089479984408 -0.426019657736536 + 29 -0.631940583616380 -0.444553150789687 0.277359172385882 + 29 0.432932190203051 0.072252613293136 -0.067719559758515 + 29 -0.544314235469868 0.152217460935449 -0.498652116865621 + 29 -0.137690364861768 -0.036802796928401 0.568571738845303 + 29 -0.127596078534557 0.204313640623251 -0.595647170620519 + 29 -0.617975943712096 0.065479439547976 -0.008893482562458 + 29 0.247596212525778 0.267533706966862 -0.179579266836657 + 29 -0.016532727199147 -0.238742090162647 0.044604984204370 + 29 -0.687892193383506 -0.637666484907678 -0.196569684193245 + 29 -0.150582230976439 0.468118452728575 0.693501762275742 + 29 0.327856283048147 -0.662201605743235 0.212869432343687 + 29 0.514239257005377 -0.166189566192401 0.028866367991933 + 29 -0.575529824484895 -0.347820471922246 -0.563101225328725 + 29 -0.485701461911369 0.294769295134603 -0.447346142780716 + 29 -0.640825701405780 0.266076923442867 0.683676121490334 + 29 0.357073830812259 0.006293967884429 -0.052113288876444 + 29 0.499654352266611 0.572513625019778 0.125882039113523 + 29 -0.353989824100304 0.314795633236904 -0.704319677355988 + 29 0.558413436727158 -0.050143358346081 -0.548696219242079 + 29 0.257394248036052 -0.067992066134454 0.494863352846875 + 29 -0.096027248761843 0.609612857822763 -0.044663214674313 + 29 -0.632085486217306 0.576824740618058 0.267664668547984 + 29 0.652499772983697 -0.427757205110985 -0.163397109899334 + 29 0.756090757299961 -0.577360172049222 -0.067837809036309 + 29 -0.295083417382586 0.292390493856907 0.365282925882965 + 29 0.182668366366949 0.762059842563913 0.654696667032414 + Velocity (bohr/fs) + 29 -0.000107941472326 -0.000240942619879 -0.002579121368189 + 29 -0.006786760823099 0.001515465810365 -0.004530477574396 + 29 -0.002426943511682 -0.007221909321373 -0.003840859343217 + 29 0.003208896178908 0.002879601310145 0.002969453716891 + 29 -0.011232395628746 -0.002065280570329 -0.004816649747417 + 29 0.000331670216908 -0.005579064899450 0.001699408378070 + 29 0.002927879541221 -0.004380646145942 -0.003278317558161 + 29 0.000699993081445 -0.004388363852012 -0.004948545574238 + 29 -0.001253478969806 -0.009659893822512 0.007144511724392 + 29 -0.007617624138633 -0.007442241625123 0.006778596140628 + 29 -0.001330399311902 0.001124403899383 0.012368708596230 + 29 0.002239637214539 0.004705903062143 0.004921337224773 + 29 -0.000212078955646 -0.000675027422573 -0.001050474547411 + 29 -0.001655543953860 0.001290436298285 0.011012156474643 + 29 0.011312940843966 -0.000711958829344 -0.003677799165748 + 29 -0.003786178378683 -0.004126422464560 0.005584682248950 + 29 -0.003316103760735 0.005642129633816 -0.000811305674599 + 29 -0.001052169048999 -0.001601785743125 -0.000789590113487 + 29 0.004171722913069 0.001340620369567 0.008966705213536 + 29 -0.000223312665290 -0.005103236000944 0.005493722930702 + 29 0.000011873075688 -0.003903595920086 0.007632384411924 + 29 0.006690431634528 -0.003008233960897 0.002688436780696 + 29 -0.004742241152955 -0.007672193967929 0.006320264732762 + 29 0.000181977100710 0.009846003873084 -0.008012272921183 + 29 0.000528358744482 0.005125329206286 0.006320272816229 + 29 0.001853557275173 -0.002842886103795 -0.009342089229328 + 29 0.002059368513153 0.003046130032396 -0.002814784914533 + 29 -0.002727826045868 -0.003247567129769 0.008186751671892 + 29 0.006581211983285 0.006916359118987 -0.002943571346720 + 29 0.004561084848955 0.004274247382640 -0.001753501171404 + 29 0.007002699715469 -0.002140959593391 -0.010306859868861 + 29 0.006114770862098 -0.003763299226490 -0.003670911134150 + 29 -0.001289702348551 -0.007960799851924 0.005550822660322 + 29 0.000529523754753 -0.003442269738011 0.005689713697799 + 29 0.002282732320770 -0.002751369433429 -0.009021596837532 + 29 -0.000570240142797 0.001678453480999 0.002046036592149 + 29 0.007437936864534 0.000210419779886 0.001085562007804 + 29 -0.002363913785653 -0.002909613308749 0.000458087170934 + 29 -0.000045455067133 0.000710771710210 0.010820943604467 + 29 -0.001378757506276 -0.003154966905136 0.017134042060727 + 29 0.001083453605148 0.004540074702929 0.010161822398951 + 29 0.003220420115135 -0.002464555540254 0.004393604890405 + 29 0.000289815108593 -0.000505661837884 0.008828690149924 + 29 -0.001198006652821 0.005170853157995 0.003454659187990 + 29 0.001921623793659 -0.006378010864813 0.012061586476163 + 29 0.002061051998370 -0.000012581479911 0.001927926650794 + 29 -0.000788779019856 -0.001827869076101 0.007820800517090 + 29 0.007855404885742 -0.000292254310660 0.006951546065202 + 29 -0.001259889986489 0.001142751503303 -0.006066404087595 + 29 0.003303379802056 -0.005995562569690 -0.000875935003971 + 29 -0.008860619141036 0.004048671782248 -0.005086077852354 + 29 -0.006960836189436 -0.001729592876673 -0.003048964838238 + 29 0.005822202684499 0.004039932931811 -0.003742550011219 + 29 -0.005670705440205 0.006134316306625 0.001124935693944 + 29 -0.004188649833847 -0.002568783577822 -0.002884683065621 + 29 0.007498914209884 0.007402089273062 0.000072107618466 + 29 0.006707765630429 0.001621996906131 -0.002921207737276 + 29 0.006906958465820 0.000653067389063 0.007808532495310 + 29 -0.006674851718711 -0.004882582247945 0.004007920179568 + 29 -0.003053514404559 0.003840044343649 -0.003651529375722 + 29 0.000041954605803 0.006971011077891 0.003252353885518 + 29 0.001071747280736 -0.002884399475680 -0.009079685152979 + 29 -0.001249115151304 0.002423677534312 0.002546463865155 + 29 0.002318494774136 0.006194083972091 -0.001609566679849 + 29 0.003406439913298 -0.000819922062218 -0.002830770677574 + 29 -0.002113753711958 0.005887207567035 0.005644775652147 + 29 -0.002878132924269 0.002673568527707 -0.004033008680334 + 29 0.001061044103966 0.001388417421646 0.005983936529586 + 29 0.001480895097979 -0.002102244175728 -0.001746005905369 + 29 -0.001233865939138 -0.004805976754005 -0.001341876241816 + 29 0.000336818359183 0.002822484557598 0.005074679362503 + 29 -0.002187665970567 -0.003119113592235 0.000095158291759 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459072E+06 + 29 0.1661387935E+03 -0.1678678494E+04 0.1899865810E+02 + 29 0.1661895646E+03 -0.1678556088E+04 0.1899991736E+02 + 29 0.1661746550E+03 -0.1678467325E+04 0.1900013605E+02 + 29 0.1661955386E+03 -0.1678353605E+04 0.1900136481E+02 + 29 0.1662137572E+03 -0.1678348693E+04 0.1900053153E+02 + 29 0.1662214194E+03 -0.1678246420E+04 0.1900209200E+02 + 29 0.1661513382E+03 -0.1678634255E+04 0.1900092689E+02 + 29 0.1661564174E+03 -0.1678771355E+04 0.1899668398E+02 + 29 0.1661855947E+03 -0.1678509335E+04 0.1899917214E+02 + 29 0.1661502955E+03 -0.1678896098E+04 0.1899587082E+02 + 29 0.1662183949E+03 -0.1678242025E+04 0.1900207961E+02 + 29 0.1661840410E+03 -0.1678548764E+04 0.1900006592E+02 + 29 0.1661830215E+03 -0.1678341468E+04 0.1900085158E+02 + 29 0.1661939971E+03 -0.1678265898E+04 0.1900147791E+02 + 29 0.1661850544E+03 -0.1678511804E+04 0.1899880685E+02 + 29 0.1662382324E+03 -0.1678278232E+04 0.1900221580E+02 + 29 0.1662093395E+03 -0.1678413193E+04 0.1900066324E+02 + 29 0.1661267135E+03 -0.1678642658E+04 0.1900119442E+02 + 29 0.1661523331E+03 -0.1678672032E+04 0.1899787811E+02 + 29 0.1662088438E+03 -0.1678377246E+04 0.1899931074E+02 + 29 0.1661883068E+03 -0.1678384757E+04 0.1899982069E+02 + 29 0.1661900169E+03 -0.1678653631E+04 0.1899754132E+02 + 29 0.1661414908E+03 -0.1678823436E+04 0.1899810089E+02 + 29 0.1661568089E+03 -0.1678422457E+04 0.1900085641E+02 + 29 0.1661439986E+03 -0.1678903802E+04 0.1899530357E+02 + 29 0.1662200987E+03 -0.1678235698E+04 0.1900184635E+02 + 29 0.1662415735E+03 -0.1678178050E+04 0.1900150353E+02 + 29 0.1661807533E+03 -0.1678612241E+04 0.1899784933E+02 + 29 0.1661897708E+03 -0.1678181841E+04 0.1900341832E+02 + 29 0.1661358611E+03 -0.1678677892E+04 0.1899744280E+02 + 29 0.1662165654E+03 -0.1678282735E+04 0.1900063831E+02 + 29 0.1661377521E+03 -0.1678639147E+04 0.1899942159E+02 + 29 0.1661679074E+03 -0.1678493653E+04 0.1900084351E+02 + 29 0.1661884082E+03 -0.1678317315E+04 0.1900300180E+02 + 29 0.1661815423E+03 -0.1678431175E+04 0.1899917076E+02 + 29 0.1661874613E+03 -0.1678446061E+04 0.1899912928E+02 + 29 0.1662324787E+03 -0.1678463491E+04 0.1899863853E+02 + 29 0.1662718495E+03 -0.1678242354E+04 0.1900187110E+02 + 29 0.1661905989E+03 -0.1678350427E+04 0.1899953629E+02 + 29 0.1661629184E+03 -0.1678415318E+04 0.1900067015E+02 + 29 0.1661685772E+03 -0.1678520936E+04 0.1900149436E+02 + 29 0.1662062817E+03 -0.1678361672E+04 0.1900010634E+02 + 29 0.1661770752E+03 -0.1678468849E+04 0.1899870887E+02 + 29 0.1662192960E+03 -0.1678274503E+04 0.1900168187E+02 + 29 0.1661762292E+03 -0.1678519568E+04 0.1899897308E+02 + 29 0.1662058962E+03 -0.1678387449E+04 0.1900091906E+02 + 29 0.1661708432E+03 -0.1678445045E+04 0.1900030002E+02 + 29 0.1661453364E+03 -0.1678690652E+04 0.1899797032E+02 + 29 0.1662501173E+03 -0.1678059082E+04 0.1900185961E+02 + 29 0.1661908603E+03 -0.1678459532E+04 0.1899945803E+02 + 29 0.1662114030E+03 -0.1678411001E+04 0.1899844311E+02 + 29 0.1662268209E+03 -0.1678180592E+04 0.1900209735E+02 + 29 0.1661841876E+03 -0.1678345040E+04 0.1900002633E+02 + 29 0.1661216518E+03 -0.1678613533E+04 0.1899890684E+02 + 29 0.1661599548E+03 -0.1678474425E+04 0.1900002674E+02 + 29 0.1662034366E+03 -0.1678262187E+04 0.1900181357E+02 + 29 0.1662256035E+03 -0.1678186118E+04 0.1900140684E+02 + 29 0.1661455789E+03 -0.1678494894E+04 0.1899946456E+02 + 29 0.1661618022E+03 -0.1678704173E+04 0.1899856344E+02 + 29 0.1661405314E+03 -0.1678502845E+04 0.1900102173E+02 + 29 0.1661958526E+03 -0.1678446628E+04 0.1899963845E+02 + 29 0.1661563549E+03 -0.1678522748E+04 0.1899851398E+02 + 29 0.1661917371E+03 -0.1678318146E+04 0.1900238915E+02 + 29 0.1662023936E+03 -0.1678516736E+04 0.1899861264E+02 + 29 0.1661758886E+03 -0.1678496972E+04 0.1899971927E+02 + 29 0.1662072161E+03 -0.1678363868E+04 0.1899975699E+02 + 29 0.1661914344E+03 -0.1678173609E+04 0.1900314837E+02 + 29 0.1661883632E+03 -0.1678420140E+04 0.1899939059E+02 + 29 0.1661450961E+03 -0.1678732193E+04 0.1899790987E+02 + 29 0.1662176539E+03 -0.1678221123E+04 0.1900274595E+02 + 29 0.1662059163E+03 -0.1678484404E+04 0.1899871811E+02 + 29 0.1661856284E+03 -0.1678479451E+04 0.1899966392E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3800000000E+02, Etot,Ep,Ek (eV) = -0.3576745889E+06 -0.3576804421E+06 0.5853147116E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3800000000E+02 0.62892E+03 0.30000E+03 0.24045E+03 0.10000E+03 0.91372E+04 + TOTAL MOMENTUM + 0.18612E+01 -0.17441E+01 0.79159E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9305343600E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730227E+03 -0.108624E+01 -0.714739E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.108623E+01 0.730064E+03 -0.304847E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.714480E-01 -0.304858E+00 0.731089E+03 + Pressure Internal(Hartree/bohr^3) + -0.4652199861E-02 0.6920288382E-05 0.4552699267E-06 + 0.6920288382E-05 -0.4651161660E-02 0.1942180906E-05 + 0.4552699267E-06 0.1942180906E-05 -0.4657690448E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997793471925835 0.998760444248197 0.004361720278308 1 1 1 + 29 0.161882067740982 0.173185531660724 0.991550233835591 1 1 1 + 29 0.159983210234206 0.993803541047495 0.248430868279018 1 1 1 + 29 0.005928066536417 0.163844112606445 0.258747915068218 1 1 1 + 29 0.990515867556990 0.000933641574683 0.486997951651647 1 1 1 + 29 0.162925290160830 0.160932297725881 0.497513759026374 1 1 1 + 29 0.172391217218240 0.995603106316136 0.740283817015110 1 1 1 + 29 0.003434290795325 0.166363384770841 0.738794414365585 1 1 1 + 29 0.997371247423714 0.325219178777900 0.005850594088600 1 1 1 + 29 0.157279489742739 0.491492287389104 0.012553953598261 1 1 1 + 29 0.172159529519180 0.334223447346740 0.266509328217887 1 1 1 + 29 0.004075127387422 0.506695992341878 0.255762033953412 1 1 1 + 29 0.000981678707383 0.334405568299949 0.507373723220284 1 1 1 + 29 0.163161277391894 0.497699346495290 0.512923013735900 1 1 1 + 29 0.177039557410415 0.334103174396584 0.742890232763788 1 1 1 + 29 0.992992820606508 0.492053057161172 0.753496287194418 1 1 1 + 29 0.997671434441468 0.674551301380713 0.994906066922781 1 1 1 + 29 0.162847073752441 0.828414964971806 0.996296491982993 1 1 1 + 29 0.170957037624869 0.666330810922220 0.263560344303262 1 1 1 + 29 0.996378865905582 0.830177086698744 0.258067402533653 1 1 1 + 29 0.997463827649535 0.663084320694812 0.509304413558013 1 1 1 + 29 0.175585938288405 0.833370977609749 0.498822959883888 1 1 1 + 29 0.158237265619241 0.661205955038549 0.760766961557659 1 1 1 + 29 0.998394839517518 0.840666534993015 0.737578488145988 1 1 1 + 29 0.336306550680427 0.008226840540314 0.007572564301457 1 1 1 + 29 0.505873944898946 0.160935168981338 0.984171606697137 1 1 1 + 29 0.505537281844526 0.995334117207950 0.241332605135993 1 1 1 + 29 0.326846592905683 0.168225322046969 0.260652841027839 1 1 1 + 29 0.337930165391981 0.002660468115040 0.499257334273991 1 1 1 + 29 0.507946219641175 0.171795266009850 0.494915590408689 1 1 1 + 29 0.507748342243845 0.995476390032297 0.735639934880058 1 1 1 + 29 0.337400305590396 0.159682215077879 0.750984084859868 1 1 1 + 29 0.328090155051495 0.323290268217917 0.011981956732382 1 1 1 + 29 0.501243905814991 0.495828865262069 0.009027421144531 1 1 1 + 29 0.504120419466651 0.331475988045779 0.235382377927396 1 1 1 + 29 0.332137058030331 0.501776796142596 0.256724136682624 1 1 1 + 29 0.339260769748324 0.338728769271517 0.495711440103537 1 1 1 + 29 0.494755986165292 0.492238374437773 0.507429432805822 1 1 1 + 29 0.503830359650615 0.337780199041660 0.757717336421684 1 1 1 + 29 0.337256375597113 0.497133831881238 0.766374871953340 1 1 1 + 29 0.339020857548927 0.672831464334238 0.014651499574607 1 1 1 + 29 0.504208726393757 0.832493310575982 0.011957027802106 1 1 1 + 29 0.496092193707323 0.667888079935006 0.259175518249199 1 1 1 + 29 0.334809955284772 0.838040254033196 0.261290815552193 1 1 1 + 29 0.338163575468811 0.659694521944580 0.512421433209173 1 1 1 + 29 0.497276626181097 0.837573948328500 0.496336839467379 1 1 1 + 29 0.494506229518129 0.661370323880231 0.761953863882025 1 1 1 + 29 0.341860883482763 0.834303857753661 0.756160483532611 1 1 1 + 29 0.661483162172010 0.001710787232324 0.987917353987843 1 1 1 + 29 0.834236936727110 0.162783647123057 0.005502909253107 1 1 1 + 29 0.827352285215853 0.004654164339558 0.238481348421473 1 1 1 + 29 0.657853927935764 0.166330274712389 0.245422176414011 1 1 1 + 29 0.672006393087033 0.004730560240771 0.494308014433503 1 1 1 + 29 0.829883623069603 0.168955358651399 0.501355089370611 1 1 1 + 29 0.825113519238482 0.993378997103946 0.744657960611648 1 1 1 + 29 0.670213780922959 0.174938135138083 0.757451974610639 1 1 1 + 29 0.673807364989538 0.329472488394261 0.000358016190223 1 1 1 + 29 0.842016580275156 0.498745506754962 0.009140632969221 1 1 1 + 29 0.824093303700587 0.327187553331125 0.246842213447218 1 1 1 + 29 0.661386330899246 0.504502109649494 0.241553743823097 1 1 1 + 29 0.661260694247119 0.340224261284737 0.511179112397250 1 1 1 + 29 0.836650182927063 0.498222748103290 0.490838852794629 1 1 1 + 29 0.836895519349901 0.339462253081782 0.753895058071431 1 1 1 + 29 0.665369256829630 0.506432707787692 0.740272771120756 1 1 1 + 29 0.673059868356081 0.665689130658460 0.991269249372280 1 1 1 + 29 0.833738829505638 0.836856342552918 0.010478865985793 1 1 1 + 29 0.830831525315088 0.672799381479807 0.245954883775734 1 1 1 + 29 0.662279409158862 0.838586765617653 0.258790533484183 1 1 1 + 29 0.673084509898749 0.661784372751423 0.496425844169410 1 1 1 + 29 0.837909053391737 0.825318222436493 0.498399078774600 1 1 1 + 29 0.831762929403281 0.671029982862857 0.758696624031992 1 1 1 + 29 0.666787856382583 0.836713218379265 0.757442374789952 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002206528074165 -0.001239555751802 0.004361720278308 1 1 1 + 29 0.161882067740982 0.173185531660724 -0.008449766164409 1 1 1 + 29 0.159983210234206 -0.006196458952506 0.248430868279018 1 1 1 + 29 0.005928066536417 0.163844112606445 0.258747915068218 1 1 1 + 29 -0.009484132443011 0.000933641574683 0.486997951651647 1 1 1 + 29 0.162925290160830 0.160932297725881 0.497513759026373 1 1 1 + 29 0.172391217218240 -0.004396893683864 0.740283817015111 1 1 1 + 29 0.003434290795325 0.166363384770840 0.738794414365586 1 1 1 + 29 -0.002628752576286 0.325219178777900 0.005850594088600 1 1 1 + 29 0.157279489742739 0.491492287389103 0.012553953598261 1 1 1 + 29 0.172159529519180 0.334223447346740 0.266509328217888 1 1 1 + 29 0.004075127387423 0.506695992341879 0.255762033953411 1 1 1 + 29 0.000981678707383 0.334405568299949 0.507373723220284 1 1 1 + 29 0.163161277391894 0.497699346495291 0.512923013735900 1 1 1 + 29 0.177039557410415 0.334103174396585 0.742890232763788 1 1 1 + 29 -0.007007179393491 0.492053057161172 0.753496287194418 1 1 1 + 29 -0.002328565558532 0.674551301380713 -0.005093933077218 1 1 1 + 29 0.162847073752441 0.828414964971806 -0.003703508017008 1 1 1 + 29 0.170957037624869 0.666330810922221 0.263560344303262 1 1 1 + 29 -0.003621134094419 0.830177086698745 0.258067402533653 1 1 1 + 29 -0.002536172350464 0.663084320694812 0.509304413558013 1 1 1 + 29 0.175585938288405 0.833370977609749 0.498822959883888 1 1 1 + 29 0.158237265619240 0.661205955038548 0.760766961557659 1 1 1 + 29 -0.001605160482483 0.840666534993015 0.737578488145989 1 1 1 + 29 0.336306550680427 0.008226840540313 0.007572564301457 1 1 1 + 29 0.505873944898946 0.160935168981337 -0.015828393302862 1 1 1 + 29 0.505537281844526 -0.004665882792050 0.241332605135994 1 1 1 + 29 0.326846592905683 0.168225322046969 0.260652841027839 1 1 1 + 29 0.337930165391981 0.002660468115040 0.499257334273991 1 1 1 + 29 0.507946219641174 0.171795266009849 0.494915590408690 1 1 1 + 29 0.507748342243845 -0.004523609967704 0.735639934880058 1 1 1 + 29 0.337400305590395 0.159682215077879 0.750984084859869 1 1 1 + 29 0.328090155051495 0.323290268217917 0.011981956732382 1 1 1 + 29 0.501243905814992 0.495828865262069 0.009027421144531 1 1 1 + 29 0.504120419466651 0.331475988045780 0.235382377927396 1 1 1 + 29 0.332137058030331 0.501776796142596 0.256724136682624 1 1 1 + 29 0.339260769748324 0.338728769271517 0.495711440103537 1 1 1 + 29 0.494755986165294 0.492238374437773 0.507429432805822 1 1 1 + 29 0.503830359650615 0.337780199041660 0.757717336421684 1 1 1 + 29 0.337256375597113 0.497133831881237 0.766374871953339 1 1 1 + 29 0.339020857548927 0.672831464334238 0.014651499574607 1 1 1 + 29 0.504208726393757 0.832493310575981 0.011957027802106 1 1 1 + 29 0.496092193707323 0.667888079935006 0.259175518249200 1 1 1 + 29 0.334809955284772 0.838040254033196 0.261290815552192 1 1 1 + 29 0.338163575468811 0.659694521944580 0.512421433209173 1 1 1 + 29 0.497276626181097 0.837573948328500 0.496336839467378 1 1 1 + 29 0.494506229518129 0.661370323880232 0.761953863882025 1 1 1 + 29 0.341860883482763 0.834303857753661 0.756160483532611 1 1 1 + 29 0.661483162172008 0.001710787232324 -0.012082646012157 1 1 1 + 29 0.834236936727109 0.162783647123057 0.005502909253107 1 1 1 + 29 0.827352285215853 0.004654164339558 0.238481348421473 1 1 1 + 29 0.657853927935763 0.166330274712389 0.245422176414011 1 1 1 + 29 0.672006393087033 0.004730560240771 0.494308014433502 1 1 1 + 29 0.829883623069603 0.168955358651399 0.501355089370611 1 1 1 + 29 0.825113519238482 -0.006621002896054 0.744657960611648 1 1 1 + 29 0.670213780922959 0.174938135138083 0.757451974610638 1 1 1 + 29 0.673807364989538 0.329472488394261 0.000358016190223 1 1 1 + 29 0.842016580275156 0.498745506754962 0.009140632969221 1 1 1 + 29 0.824093303700587 0.327187553331125 0.246842213447218 1 1 1 + 29 0.661386330899247 0.504502109649493 0.241553743823098 1 1 1 + 29 0.661260694247119 0.340224261284737 0.511179112397250 1 1 1 + 29 0.836650182927062 0.498222748103290 0.490838852794629 1 1 1 + 29 0.836895519349901 0.339462253081783 0.753895058071432 1 1 1 + 29 0.665369256829630 0.506432707787692 0.740272771120756 1 1 1 + 29 0.673059868356081 0.665689130658460 -0.008730750627721 1 1 1 + 29 0.833738829505638 0.836856342552917 0.010478865985793 1 1 1 + 29 0.830831525315088 0.672799381479806 0.245954883775734 1 1 1 + 29 0.662279409158862 0.838586765617653 0.258790533484183 1 1 1 + 29 0.673084509898749 0.661784372751423 0.496425844169409 1 1 1 + 29 0.837909053391737 0.825318222436493 0.498399078774600 1 1 1 + 29 0.831762929403280 0.671029982862857 0.758696624031993 1 1 1 + 29 0.666787856382582 0.836713218379264 0.757442374789952 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.271650706336975 -0.089068820153785 0.513721308830586 + 29 -0.172147739550320 0.787691781488222 -0.334404755863124 + 29 -0.584211542690391 -0.229559296000175 0.082216314622752 + 29 0.556388118374195 -0.466675036187909 0.483924658376218 + 29 -0.255373709388221 0.180641672267400 -0.595982787886286 + 29 -0.454058741193263 -0.171589371563760 -0.393079370353852 + 29 0.372567722336589 -0.211703231663658 -0.591517377507508 + 29 0.424082745019188 0.294745379999203 -0.520811434596334 + 29 -0.103573382423327 -0.300009055534757 -0.068747518736020 + 29 -0.557820660525668 -0.398920677811631 0.472752269168291 + 29 0.733139540781435 0.012495202565963 0.368575708381897 + 29 0.267969956000565 0.395964657587960 0.026487683006940 + 29 0.140603336044433 0.197159690080220 0.584387604111500 + 29 -0.390266853938872 -0.389017893991277 0.200015418743906 + 29 0.465060771439628 0.291814224296470 -0.336110286625150 + 29 -0.597370333729027 -0.620348911794082 -0.185276529827298 + 29 -0.007026772211584 0.496070614526793 -0.395020908580246 + 29 -0.379308899807530 -0.484782737007244 -0.218013014792255 + 29 0.196881057470533 -0.125540346587587 0.370404048928553 + 29 -0.478552100996167 0.011737037816058 0.274053326151423 + 29 -0.273094796256002 -0.152348376484815 0.105226150181447 + 29 0.507719139458745 0.228448980588546 -0.444679789594499 + 29 -0.685180273740061 -0.072846224036061 0.288278271184879 + 29 -0.250909802936607 0.246658319002597 -0.489092780768199 + 29 0.369293992528809 0.616120209149706 0.163423214621530 + 29 0.539239203241358 -0.501521902558768 -0.554255461136312 + 29 0.514859446070253 -0.811921075131665 -0.558513752588383 + 29 -0.548388177081006 0.393051082854819 0.277932585570797 + 29 0.051111793828846 -0.074500594895411 0.126384740501419 + 29 0.571442923379727 0.236030755911293 -0.374982338106181 + 29 0.367452028836087 -0.512021508189476 -0.399436584742428 + 29 0.055419147195467 -0.559871806595147 0.346688789952767 + 29 -0.468025968408622 -0.558963429140120 0.475987164204064 + 29 0.135109808351770 -0.389278149613348 0.302571737303108 + 29 0.329049193163081 0.028045956889777 -0.594692194522836 + 29 -0.056844000264848 0.149672714152724 0.389446743023402 + 29 0.111579924910603 0.649867902051093 -0.480956625429863 + 29 -0.499743180014924 -0.769486645428432 0.456625016536149 + 29 0.437945369476990 0.453067607732086 -0.143564646525052 + 29 0.572395947471339 -0.134570895048823 -0.072410369563545 + 29 0.623696647887746 0.421948455376908 0.366680237138282 + 29 0.231317521159108 0.085321379345931 0.586781579165253 + 29 -0.467561932938154 0.153166974741806 0.011153028743882 + 29 0.157521167507651 0.210786219907369 0.665901371286052 + 29 0.468338104487557 -0.401453375926871 -0.025164143351102 + 29 -0.483711544287471 0.565220695291885 -0.412890201816033 + 29 -0.631924947425407 -0.434802467042380 0.282457772002434 + 29 0.449670878167594 0.059675360122141 -0.051916718672906 + 29 -0.542263211966481 0.159134228493452 -0.507579976824800 + 29 -0.126610140803368 -0.059362281977832 0.569036231640026 + 29 -0.164643457112177 0.206656076853803 -0.612019701904247 + 29 -0.647953545591931 0.052322328448981 0.002653392010123 + 29 0.270785853804392 0.279134926854243 -0.191004123078314 + 29 -0.040895829855025 -0.224875433672161 0.051339089539563 + 29 -0.694442583348705 -0.644197258494656 -0.203341002100561 + 29 -0.127174109016496 0.492404840373030 0.701127956167809 + 29 0.340728253452548 -0.661469069150469 0.193813202636816 + 29 0.526292114262626 -0.153341923294792 0.035668919049251 + 29 -0.583617859173635 -0.351763129092234 -0.541357647783733 + 29 -0.503508227487626 0.311094336561376 -0.462937723614779 + 29 -0.622739065407093 0.279155318985755 0.689615208217566 + 29 0.360588807812602 -0.004131776172953 -0.084418320924029 + 29 0.478618543506505 0.571241042389890 0.134693803192468 + 29 -0.346038922121041 0.336105150287560 -0.708751409523085 + 29 0.570127335036787 -0.053295169542403 -0.562982285337560 + 29 0.256210547694695 -0.052671636371520 0.515121535462381 + 29 -0.105483340966309 0.624517397923055 -0.065207061425228 + 29 -0.615069729012009 0.583620365374829 0.285039226742606 + 29 0.648888944836498 -0.429618504750289 -0.172469410153663 + 29 0.759674461819127 -0.583328658445204 -0.078306127147716 + 29 -0.303919591702915 0.291744874835584 0.382918119143111 + 29 0.172232817461180 0.764346488627733 0.658937460184753 + Velocity (bohr/fs) + 29 -0.000037613677068 -0.000239842688130 -0.003027619266368 + 29 -0.007503759155871 0.001449274253862 -0.004939945671254 + 29 -0.002521560830017 -0.007969322211011 -0.004302195468354 + 29 0.003403690168385 0.003349806594322 0.003157072478949 + 29 -0.012423216730668 -0.002356856734933 -0.005176524995086 + 29 0.000508504951739 -0.006154664151875 0.002009284041575 + 29 0.003142541492053 -0.004811479155150 -0.003469816946472 + 29 0.000651945674830 -0.004973529990731 -0.005348748411098 + 29 -0.001360307060244 -0.010661391096381 0.007972428926546 + 29 -0.008308199619998 -0.008160147606467 0.007400054366767 + 29 -0.001705004068501 0.001247705449496 0.013653050663712 + 29 0.002409676232523 0.005115963430003 0.005468078900867 + 29 -0.000278518874021 -0.000811160336138 -0.001349763720598 + 29 -0.001725466407609 0.001554878917927 0.012195973580002 + 29 0.012450847680982 -0.000877732599954 -0.003991736078631 + 29 -0.004032142127771 -0.004402365324564 0.006270936657392 + 29 -0.003688437914593 0.006127458503942 -0.000783435170126 + 29 -0.001055728601111 -0.001635230788910 -0.000812031325239 + 29 0.004582837689356 0.001531102265947 0.009865261250730 + 29 -0.000104517635164 -0.005682716678344 0.006031730331245 + 29 0.000097754014516 -0.004298579762645 0.008460999281202 + 29 0.007289884965269 -0.003417884887326 0.003123767882859 + 29 -0.005069916519733 -0.008516319084196 0.006943420203528 + 29 0.000278351853513 0.010885866630178 -0.008770316006833 + 29 0.000477006131242 0.005516768604688 0.006985098888071 + 29 0.001897337872694 -0.003011861481398 -0.010228775240709 + 29 0.002134711032883 0.003637500383734 -0.002963909725884 + 29 -0.002868730721141 -0.003735629023955 0.009028599984601 + 29 0.007309276504895 0.007723572115799 -0.003315071691259 + 29 0.004901003767731 0.004683799592070 -0.001839092065714 + 29 0.007680574601541 -0.002229557834707 -0.011349458433975 + 29 0.006789202783052 -0.004018116628676 -0.004191161351337 + 29 -0.001290821578630 -0.008688132039286 0.006030783023774 + 29 0.000549019862314 -0.003715833952849 0.006240446053901 + 29 0.002440187430619 -0.003069790999962 -0.009861935896324 + 29 -0.000616236622805 0.001823975078634 0.002158298649484 + 29 0.008243862438882 0.000036622213660 0.001354008153277 + 29 -0.002479757635900 -0.003004831446914 0.000367421807771 + 29 -0.000184578385176 0.000652140671227 0.012089982467453 + 29 -0.001709398672115 -0.003471173008095 0.019089272328380 + 29 0.001016085837116 0.004925062645542 0.011197311527292 + 29 0.003512820027506 -0.002769000526941 0.004709498648832 + 29 0.000465783770333 -0.000610053547196 0.009821566330966 + 29 -0.001384286196625 0.005691172665227 0.003642240932891 + 29 0.001996718015199 -0.006976824680785 0.013429171463070 + 29 0.002441093287680 -0.000184374911184 0.002272098185175 + 29 -0.000686053760154 -0.001900391728804 0.008616423345316 + 29 0.008606008696411 -0.000345148230320 0.007752272966847 + 29 -0.001237067962848 0.001224219221636 -0.006596869540293 + 29 0.003715322501368 -0.006655963556306 -0.001146938950975 + 29 -0.009813852049220 0.004442188739292 -0.005475654010746 + 29 -0.007552641487004 -0.001942160099261 -0.003391268288689 + 29 0.006399104599523 0.004411902378673 -0.004107724230190 + 29 -0.006300404472766 0.006895167021295 0.001237040417945 + 29 -0.004450725516684 -0.002663721816409 -0.003148835344577 + 29 0.008385224589828 0.008089851350923 -0.000131115605513 + 29 0.007361601679912 0.002005187458234 -0.003311702399444 + 29 0.007526854911239 0.000775010523263 0.008677828770813 + 29 -0.007250642828203 -0.005326243611052 0.004626496145861 + 29 -0.003247371650427 0.004180540195298 -0.003924670834673 + 29 0.000238157355067 0.007673175710231 0.003410392848806 + 29 0.001083649401782 -0.003209449615562 -0.010081176117673 + 29 -0.001537985800247 0.002523208829696 0.002793654488453 + 29 0.002685590105621 0.006792770093227 -0.001576634296562 + 29 0.003618915004677 -0.000896552987681 -0.002980992860856 + 29 -0.002429548993189 0.006568268119955 0.006127205949424 + 29 -0.003171613180058 0.002787536832085 -0.004470390659947 + 29 0.001369488125169 0.001368871030519 0.006573845159696 + 29 0.001450401263857 -0.002208986488663 -0.001891672376074 + 29 -0.001602470985234 -0.005171138455587 -0.001470796646173 + 29 0.000465509409528 0.003051717343668 0.005532599358253 + 29 -0.002487732399200 -0.003701570266390 -0.000093195909018 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459041E+06 + 29 0.1661391324E+03 -0.1678679034E+04 0.1899853719E+02 + 29 0.1661914817E+03 -0.1678554695E+04 0.1899980938E+02 + 29 0.1661740821E+03 -0.1678467981E+04 0.1900009437E+02 + 29 0.1661952379E+03 -0.1678347903E+04 0.1900136844E+02 + 29 0.1662140096E+03 -0.1678361416E+04 0.1900057787E+02 + 29 0.1662236510E+03 -0.1678243373E+04 0.1900220203E+02 + 29 0.1661517394E+03 -0.1678630547E+04 0.1900093665E+02 + 29 0.1661574295E+03 -0.1678781209E+04 0.1899646130E+02 + 29 0.1661884671E+03 -0.1678519464E+04 0.1899918137E+02 + 29 0.1661520166E+03 -0.1678923759E+04 0.1899584207E+02 + 29 0.1662173033E+03 -0.1678218303E+04 0.1900196735E+02 + 29 0.1661878547E+03 -0.1678557225E+04 0.1900016098E+02 + 29 0.1661821911E+03 -0.1678342642E+04 0.1900082142E+02 + 29 0.1661971168E+03 -0.1678280988E+04 0.1900164835E+02 + 29 0.1661880314E+03 -0.1678541038E+04 0.1899882325E+02 + 29 0.1662387936E+03 -0.1678286711E+04 0.1900228200E+02 + 29 0.1662112307E+03 -0.1678406904E+04 0.1900062432E+02 + 29 0.1661267301E+03 -0.1678643803E+04 0.1900124326E+02 + 29 0.1661535490E+03 -0.1678673729E+04 0.1899778445E+02 + 29 0.1662098847E+03 -0.1678386937E+04 0.1899920819E+02 + 29 0.1661893995E+03 -0.1678390637E+04 0.1899979088E+02 + 29 0.1661921354E+03 -0.1678663106E+04 0.1899744770E+02 + 29 0.1661437491E+03 -0.1678827391E+04 0.1899810889E+02 + 29 0.1661581801E+03 -0.1678438238E+04 0.1900091062E+02 + 29 0.1661454500E+03 -0.1678922116E+04 0.1899510897E+02 + 29 0.1662232456E+03 -0.1678248360E+04 0.1900211796E+02 + 29 0.1662424672E+03 -0.1678189857E+04 0.1900153870E+02 + 29 0.1661843716E+03 -0.1678627525E+04 0.1899793225E+02 + 29 0.1661919852E+03 -0.1678172017E+04 0.1900355046E+02 + 29 0.1661371968E+03 -0.1678684007E+04 0.1899738964E+02 + 29 0.1662195299E+03 -0.1678276705E+04 0.1900068445E+02 + 29 0.1661376558E+03 -0.1678624223E+04 0.1899940619E+02 + 29 0.1661671179E+03 -0.1678487018E+04 0.1900083642E+02 + 29 0.1661935131E+03 -0.1678321007E+04 0.1900324594E+02 + 29 0.1661838810E+03 -0.1678434848E+04 0.1899909365E+02 + 29 0.1661870909E+03 -0.1678444680E+04 0.1899897861E+02 + 29 0.1662354082E+03 -0.1678466727E+04 0.1899858270E+02 + 29 0.1662728884E+03 -0.1678257849E+04 0.1900191437E+02 + 29 0.1661897770E+03 -0.1678354887E+04 0.1899944863E+02 + 29 0.1661636303E+03 -0.1678423187E+04 0.1900069347E+02 + 29 0.1661702756E+03 -0.1678537987E+04 0.1900165745E+02 + 29 0.1662057801E+03 -0.1678355880E+04 0.1899996432E+02 + 29 0.1661773312E+03 -0.1678462057E+04 0.1899862314E+02 + 29 0.1662215265E+03 -0.1678291909E+04 0.1900179797E+02 + 29 0.1661774745E+03 -0.1678546170E+04 0.1899900862E+02 + 29 0.1662063847E+03 -0.1678374378E+04 0.1900080545E+02 + 29 0.1661722659E+03 -0.1678453874E+04 0.1900041309E+02 + 29 0.1661455027E+03 -0.1678716645E+04 0.1899788644E+02 + 29 0.1662512422E+03 -0.1678052392E+04 0.1900192479E+02 + 29 0.1661929252E+03 -0.1678454957E+04 0.1899939981E+02 + 29 0.1662155767E+03 -0.1678411426E+04 0.1899848808E+02 + 29 0.1662305265E+03 -0.1678182552E+04 0.1900222865E+02 + 29 0.1661874588E+03 -0.1678314317E+04 0.1899985476E+02 + 29 0.1661229965E+03 -0.1678604570E+04 0.1899891846E+02 + 29 0.1661612440E+03 -0.1678466368E+04 0.1900000955E+02 + 29 0.1662061449E+03 -0.1678271992E+04 0.1900198128E+02 + 29 0.1662269155E+03 -0.1678184826E+04 0.1900139539E+02 + 29 0.1661455929E+03 -0.1678495700E+04 0.1899945559E+02 + 29 0.1661633600E+03 -0.1678720269E+04 0.1899857775E+02 + 29 0.1661423130E+03 -0.1678505283E+04 0.1900112232E+02 + 29 0.1661962096E+03 -0.1678438804E+04 0.1899957379E+02 + 29 0.1661567263E+03 -0.1678524289E+04 0.1899838591E+02 + 29 0.1661927762E+03 -0.1678323308E+04 0.1900257380E+02 + 29 0.1662036475E+03 -0.1678533528E+04 0.1899860309E+02 + 29 0.1661792034E+03 -0.1678487994E+04 0.1899971095E+02 + 29 0.1662082204E+03 -0.1678348925E+04 0.1899956415E+02 + 29 0.1661938922E+03 -0.1678167471E+04 0.1900330847E+02 + 29 0.1661894742E+03 -0.1678415767E+04 0.1899940624E+02 + 29 0.1661466171E+03 -0.1678722532E+04 0.1899787415E+02 + 29 0.1662195673E+03 -0.1678209536E+04 0.1900283885E+02 + 29 0.1662076887E+03 -0.1678482832E+04 0.1899861834E+02 + 29 0.1661865537E+03 -0.1678476514E+04 0.1899963702E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.3900000000E+02, Etot,Ep,Ek (eV) = -0.3576734048E+06 -0.3576803268E+06 0.6921990007E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.3900000000E+02 0.74376E+03 0.30000E+03 0.25336E+03 0.10000E+03 0.98810E+04 + TOTAL MOMENTUM + 0.20431E+01 -0.19149E+01 0.86881E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7480442154E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730143E+03 -0.115917E+01 -0.641683E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.115920E+01 0.729946E+03 -0.343969E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.641665E-01 -0.343940E+00 0.731080E+03 + Pressure Internal(Hartree/bohr^3) + -0.4651661300E-02 0.7385043098E-05 0.4088034583E-06 + 0.7385043098E-05 -0.4650406722E-02 0.2191296861E-05 + 0.4088034583E-06 0.2191296861E-05 -0.4657636459E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997793452845555 0.998748840326509 0.004124829063486 1 1 1 + 29 0.161500755146707 0.173253906126128 0.991176007221610 1 1 1 + 29 0.159858752372994 0.993398896865425 0.248101039989167 1 1 1 + 29 0.006097686722517 0.164018135308138 0.258984247354788 1 1 1 + 29 0.989884359691774 0.000812234851610 0.486608376966542 1 1 1 + 29 0.162954385005735 0.160619753408686 0.497671518855344 1 1 1 + 29 0.172548809515050 0.995359313227775 0.740024698598150 1 1 1 + 29 0.003464561170690 0.166107791757492 0.738390882690425 1 1 1 + 29 0.997302627478738 0.324677794584433 0.006460924832728 1 1 1 + 29 0.156859864704828 0.491079099112750 0.013114841722756 1 1 1 + 29 0.172067491046794 0.334286963720047 0.267549442403427 1 1 1 + 29 0.004196091702224 0.506954019335893 0.256179871818296 1 1 1 + 29 0.000966498225823 0.334362840382093 0.507264388140965 1 1 1 + 29 0.163076046346672 0.497781327336981 0.513853479711126 1 1 1 + 29 0.177671008482060 0.334056391396310 0.742588528676601 1 1 1 + 29 0.992791450511243 0.491832974950430 0.753977735168836 1 1 1 + 29 0.997483459787512 0.674860191326641 0.994850302410391 1 1 1 + 29 0.162795907039394 0.828334994315757 0.996236685436460 1 1 1 + 29 0.171189278944677 0.666409738493589 0.264310806795022 1 1 1 + 29 0.996376882150652 0.829887319513644 0.258525744851077 1 1 1 + 29 0.997470719235663 0.662866258656312 0.509950279102880 1 1 1 + 29 0.175954003297631 0.833195149271145 0.499066479374484 1 1 1 + 29 0.157983607017333 0.660772331721559 0.761294866942366 1 1 1 + 29 0.998410782322476 0.841219734992434 0.736912994535303 1 1 1 + 29 0.336328286116993 0.008503760711680 0.008104965395855 1 1 1 + 29 0.505966896314397 0.160785139448169 0.983395275354169 1 1 1 + 29 0.505642504088752 0.995525218169302 0.241111824858161 1 1 1 + 29 0.326704187189995 0.168032145952270 0.261340297696020 1 1 1 + 29 0.338302409752655 0.003054709624977 0.499002523215194 1 1 1 + 29 0.508192062470511 0.172032380433155 0.494778895262963 1 1 1 + 29 0.508137303461024 0.995366312995517 0.734776287885073 1 1 1 + 29 0.337746008298101 0.159481297908734 0.750659974512863 1 1 1 + 29 0.328027624082424 0.322851283530287 0.012438109899892 1 1 1 + 29 0.501270948774432 0.495642165281048 0.009501423930062 1 1 1 + 29 0.504242512305859 0.331319304770196 0.234634520745109 1 1 1 + 29 0.332106041661055 0.501868730124432 0.256885088274282 1 1 1 + 29 0.339680233494851 0.338726094774037 0.495820015546587 1 1 1 + 29 0.494633069008649 0.492090575847684 0.507452741195480 1 1 1 + 29 0.503817890059920 0.337810276806856 0.758643299289249 1 1 1 + 29 0.337165236402543 0.496957823934592 0.767835288208085 1 1 1 + 29 0.339068295594626 0.673079578290566 0.015503856047188 1 1 1 + 29 0.504386181281449 0.832351560305396 0.012310987863958 1 1 1 + 29 0.496119205136988 0.667855911170426 0.259926405365053 1 1 1 + 29 0.334738288400253 0.838328897250478 0.261562338624230 1 1 1 + 29 0.338262088405983 0.659341673061157 0.513448555784695 1 1 1 + 29 0.497404444887192 0.837560599691840 0.496514902986540 1 1 1 + 29 0.494475672862337 0.661276486970801 0.762609756115328 1 1 1 + 29 0.342296445559651 0.834285846275251 0.756753803673031 1 1 1 + 29 0.661423890156212 0.001772081624587 0.987418246295432 1 1 1 + 29 0.834427215738004 0.162444764043700 0.005409244043975 1 1 1 + 29 0.826853159665867 0.004879167555000 0.238069069000882 1 1 1 + 29 0.657473448489678 0.166230904498022 0.245162835977063 1 1 1 + 29 0.672330704930167 0.004953513070033 0.493995920302212 1 1 1 + 29 0.829562736111534 0.169308421787065 0.501449141261115 1 1 1 + 29 0.824891489570339 0.993247711558099 0.744419317037161 1 1 1 + 29 0.670642119268787 0.175347086674576 0.757434599508011 1 1 1 + 29 0.674180252824299 0.329579328329964 0.000102755963872 1 1 1 + 29 0.842396595398801 0.498786085675991 0.009803807449827 1 1 1 + 29 0.823727769510471 0.326918498096940 0.247201652139783 1 1 1 + 29 0.661224309756113 0.504713045101002 0.241258497298499 1 1 1 + 29 0.661277186472706 0.340613462362290 0.511432658680239 1 1 1 + 29 0.836702903764289 0.498059170379046 0.490068882653162 1 1 1 + 29 0.836813773518411 0.339586885592025 0.754107262390527 1 1 1 + 29 0.665508577058401 0.506776630870148 0.740159643393423 1 1 1 + 29 0.673240363945410 0.665643799934463 0.991047209676217 1 1 1 + 29 0.833613189097420 0.837191538132627 0.010941981897276 1 1 1 + 29 0.830670584620328 0.672937116210955 0.245613739799353 1 1 1 + 29 0.662353519104521 0.838652467486437 0.259290213342488 1 1 1 + 29 0.673153911789482 0.661674768526346 0.496283005696810 1 1 1 + 29 0.837822056270064 0.825058692137953 0.498287435437112 1 1 1 + 29 0.831788783290666 0.671183510061671 0.759115659259154 1 1 1 + 29 0.666659836834858 0.836519183815839 0.757428341458941 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002206547154445 -0.001251159673491 0.004124829063487 1 1 1 + 29 0.161500755146707 0.173253906126127 -0.008823992778390 1 1 1 + 29 0.159858752372994 -0.006601103134575 0.248101039989168 1 1 1 + 29 0.006097686722517 0.164018135308138 0.258984247354788 1 1 1 + 29 -0.010115640308227 0.000812234851610 0.486608376966542 1 1 1 + 29 0.162954385005734 0.160619753408686 0.497671518855343 1 1 1 + 29 0.172548809515050 -0.004640686772225 0.740024698598151 1 1 1 + 29 0.003464561170689 0.166107791757492 0.738390882690426 1 1 1 + 29 -0.002697372521262 0.324677794584433 0.006460924832728 1 1 1 + 29 0.156859864704828 0.491079099112750 0.013114841722756 1 1 1 + 29 0.172067491046794 0.334286963720048 0.267549442403428 1 1 1 + 29 0.004196091702224 0.506954019335894 0.256179871818296 1 1 1 + 29 0.000966498225824 0.334362840382093 0.507264388140965 1 1 1 + 29 0.163076046346672 0.497781327336982 0.513853479711126 1 1 1 + 29 0.177671008482060 0.334056391396311 0.742588528676601 1 1 1 + 29 -0.007208549488757 0.491832974950430 0.753977735168837 1 1 1 + 29 -0.002516540212488 0.674860191326641 -0.005149697589608 1 1 1 + 29 0.162795907039395 0.828334994315758 -0.003763314563541 1 1 1 + 29 0.171189278944677 0.666409738493590 0.264310806795022 1 1 1 + 29 -0.003623117849349 0.829887319513644 0.258525744851077 1 1 1 + 29 -0.002529280764336 0.662866258656313 0.509950279102879 1 1 1 + 29 0.175954003297632 0.833195149271146 0.499066479374484 1 1 1 + 29 0.157983607017332 0.660772331721558 0.761294866942367 1 1 1 + 29 -0.001589217677524 0.841219734992435 0.736912994535304 1 1 1 + 29 0.336328286116993 0.008503760711680 0.008104965395855 1 1 1 + 29 0.505966896314397 0.160785139448168 -0.016604724645831 1 1 1 + 29 0.505642504088752 -0.004474781830698 0.241111824858161 1 1 1 + 29 0.326704187189996 0.168032145952270 0.261340297696021 1 1 1 + 29 0.338302409752656 0.003054709624977 0.499002523215194 1 1 1 + 29 0.508192062470510 0.172032380433154 0.494778895262964 1 1 1 + 29 0.508137303461024 -0.004633687004484 0.734776287885073 1 1 1 + 29 0.337746008298100 0.159481297908735 0.750659974512864 1 1 1 + 29 0.328027624082424 0.322851283530287 0.012438109899892 1 1 1 + 29 0.501270948774433 0.495642165281049 0.009501423930062 1 1 1 + 29 0.504242512305860 0.331319304770196 0.234634520745109 1 1 1 + 29 0.332106041661055 0.501868730124432 0.256885088274282 1 1 1 + 29 0.339680233494851 0.338726094774037 0.495820015546587 1 1 1 + 29 0.494633069008651 0.492090575847683 0.507452741195480 1 1 1 + 29 0.503817890059920 0.337810276806856 0.758643299289249 1 1 1 + 29 0.337165236402543 0.496957823934591 0.767835288208084 1 1 1 + 29 0.339068295594626 0.673079578290566 0.015503856047188 1 1 1 + 29 0.504386181281449 0.832351560305395 0.012310987863958 1 1 1 + 29 0.496119205136988 0.667855911170427 0.259926405365053 1 1 1 + 29 0.334738288400252 0.838328897250478 0.261562338624229 1 1 1 + 29 0.338262088405983 0.659341673061156 0.513448555784696 1 1 1 + 29 0.497404444887192 0.837560599691841 0.496514902986540 1 1 1 + 29 0.494475672862337 0.661276486970801 0.762609756115327 1 1 1 + 29 0.342296445559651 0.834285846275251 0.756753803673031 1 1 1 + 29 0.661423890156211 0.001772081624587 -0.012581753704568 1 1 1 + 29 0.834427215738004 0.162444764043700 0.005409244043975 1 1 1 + 29 0.826853159665867 0.004879167555000 0.238069069000882 1 1 1 + 29 0.657473448489678 0.166230904498022 0.245162835977062 1 1 1 + 29 0.672330704930168 0.004953513070034 0.493995920302211 1 1 1 + 29 0.829562736111534 0.169308421787065 0.501449141261116 1 1 1 + 29 0.824891489570339 -0.006752288441901 0.744419317037161 1 1 1 + 29 0.670642119268787 0.175347086674576 0.757434599508010 1 1 1 + 29 0.674180252824298 0.329579328329964 0.000102755963872 1 1 1 + 29 0.842396595398801 0.498786085675991 0.009803807449828 1 1 1 + 29 0.823727769510471 0.326918498096939 0.247201652139783 1 1 1 + 29 0.661224309756114 0.504713045101001 0.241258497298499 1 1 1 + 29 0.661277186472706 0.340613462362290 0.511432658680239 1 1 1 + 29 0.836702903764289 0.498059170379046 0.490068882653162 1 1 1 + 29 0.836813773518411 0.339586885592026 0.754107262390528 1 1 1 + 29 0.665508577058401 0.506776630870148 0.740159643393423 1 1 1 + 29 0.673240363945410 0.665643799934463 -0.008952790323783 1 1 1 + 29 0.833613189097420 0.837191538132626 0.010941981897276 1 1 1 + 29 0.830670584620327 0.672937116210955 0.245613739799354 1 1 1 + 29 0.662353519104521 0.838652467486437 0.259290213342488 1 1 1 + 29 0.673153911789482 0.661674768526346 0.496283005696810 1 1 1 + 29 0.837822056270064 0.825058692137953 0.498287435437111 1 1 1 + 29 0.831788783290665 0.671183510061671 0.759115659259154 1 1 1 + 29 0.666659836834858 0.836519183815839 0.757428341458941 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.272119940840484 -0.082296782598827 0.494407982924535 + 29 -0.209491162509142 0.802575458723336 -0.340695753257654 + 29 -0.571603285975684 -0.253590158635865 0.055630987733503 + 29 0.568365483337093 -0.430928742120011 0.478673564566148 + 29 -0.278368196207627 0.154849455243347 -0.581822967528659 + 29 -0.439925097321088 -0.167263272653883 -0.393145320652026 + 29 0.355457186040072 -0.224130028934935 -0.601498345569827 + 29 0.432887307411765 0.279469430077667 -0.525195272721074 + 29 -0.086498452805857 -0.334841832679831 -0.048816788271690 + 29 -0.572603325274417 -0.404158314580735 0.484560516967105 + 29 0.707400623066676 0.018897552909169 0.388732643622118 + 29 0.257851595865441 0.396144402968186 0.028643888536197 + 29 0.141312712845359 0.191541651620937 0.552757387650591 + 29 -0.404424473270460 -0.377648825803604 0.228101207174458 + 29 0.503250703687539 0.310430741973899 -0.347257948512349 + 29 -0.605229402002231 -0.618831958426170 -0.172740838923505 + 29 -0.012863703714473 0.497718575178225 -0.400571520634344 + 29 -0.377507480439241 -0.482629281960703 -0.211852836432567 + 29 0.205122088620381 -0.118530159193087 0.378299753418644 + 29 -0.478765522741170 -0.000064547852329 0.288757317539165 + 29 -0.261329285533110 -0.167491841429643 0.113675393052514 + 29 0.506080001194831 0.217221009668941 -0.452143782156368 + 29 -0.693969252224079 -0.097156493554288 0.282941996686459 + 29 -0.253261554456827 0.289471991316722 -0.513733399339423 + 29 0.375629281799392 0.622836649473993 0.186116721804192 + 29 0.530228065469723 -0.497152680325413 -0.567842980504303 + 29 0.516836037737563 -0.791348881892335 -0.570518240297200 + 29 -0.544913893214281 0.367689696971319 0.301263309017807 + 29 0.068520260064824 -0.028693285724876 0.110701533801513 + 29 0.565437426508757 0.231843004447745 -0.389717208620459 + 29 0.370194012405365 -0.532116729066616 -0.420729185729208 + 29 0.076668196462932 -0.561355642688217 0.331703557610428 + 29 -0.450295963327391 -0.559928340314270 0.470269206100894 + 29 0.138564030215449 -0.419115228905872 0.310728694175657 + 29 0.328545229515768 0.028468744081166 -0.624819984310265 + 29 -0.049815173553273 0.163640081622446 0.386808681305133 + 29 0.123811416450963 0.643816788978020 -0.480250569434885 + 29 -0.509238353403382 -0.774707393565320 0.430593374738534 + 29 0.426091612138556 0.436831946965863 -0.094195803206846 + 29 0.557380856332182 -0.155338892081815 -0.039326784623276 + 29 0.621213579689720 0.434570842051726 0.383337496939269 + 29 0.226941187123932 0.075987654257595 0.577671613963090 + 29 -0.451901903677768 0.141292671419455 0.024713419178341 + 29 0.131265643456146 0.226255579799656 0.668537862488374 + 29 0.474320508636896 -0.416566014229954 -0.009872201190070 + 29 -0.469988253243323 0.564968207281823 -0.395131753168766 + 29 -0.631065047499715 -0.421416248394212 0.284951549537355 + 29 0.466864730182024 0.044535928401451 -0.036462876865123 + 29 -0.532965965776030 0.165585407680867 -0.514933315755773 + 29 -0.112047761020625 -0.084853406396252 0.570784791939583 + 29 -0.209495524720230 0.204138494156180 -0.627198696307001 + 29 -0.675034527630755 0.035220437658948 0.019248716019382 + 29 0.291052457574961 0.285871099749323 -0.200247091491881 + 29 -0.067296963081681 -0.208125944061669 0.057301796832407 + 29 -0.697336174985063 -0.649876112544820 -0.209190251564092 + 29 -0.095786581863239 0.518273881194605 0.703590078683578 + 29 0.346020934002562 -0.657363437467850 0.172781563992762 + 29 0.536638986479110 -0.137390222711052 0.041670046781534 + 29 -0.593460333597224 -0.358010225867944 -0.515690082682477 + 29 -0.518783051410995 0.327193771723063 -0.475549290387505 + 29 -0.605276371271075 0.288584898477337 0.690876345045980 + 29 0.365200691672954 -0.014451878213574 -0.115505612795318 + 29 0.454577873298173 0.567660985923567 0.143855200764797 + 29 -0.336843363576143 0.355018200965903 -0.710311847633927 + 29 0.576560009679226 -0.055934902433695 -0.578104451112616 + 29 0.255635616670018 -0.042677173392427 0.538597707006144 + 29 -0.114709918584585 0.631519199476840 -0.082564217394144 + 29 -0.597593272098041 0.583331190806342 0.303524303466629 + 29 0.643254819181380 -0.430091302604367 -0.182794432128362 + 29 0.760400899441240 -0.579913590128902 -0.090236425534930 + 29 -0.315329468602031 0.286916921597526 0.399446793241999 + 29 0.165329790473283 0.763793850406520 0.659913456091962 + Velocity (bohr/fs) + 29 0.000040533506878 -0.000237465534557 -0.003474784712825 + 29 -0.008178659298547 0.001351436558040 -0.005320477068533 + 29 -0.002593741625203 -0.008674384882481 -0.004742805770502 + 29 0.003566635251618 0.003811785504506 0.003320347705377 + 29 -0.013555341195617 -0.002637351649182 -0.005504505972112 + 29 0.000692644707522 -0.006704338287487 0.002323677188119 + 29 0.003339693484033 -0.005215474143684 -0.003628944606862 + 29 0.000586628390450 -0.005545316353537 -0.005713368438954 + 29 -0.001464466080108 -0.011606358355976 0.008768180759779 + 29 -0.008948943054638 -0.008835695756533 0.007978215169115 + 29 -0.002088152370233 0.001364750742029 0.014871560989038 + 29 0.002565729228631 0.005496067527199 0.005993436204323 + 29 -0.000348118988761 -0.000948810525976 -0.001652592497995 + 29 -0.001774289214488 0.001821981996345 0.013321813269493 + 29 0.013520281567697 -0.001054010542797 -0.004278483747865 + 29 -0.004244707397356 -0.004645558066586 0.006936812357652 + 29 -0.004045415154690 0.006575932970223 -0.000740185634205 + 29 -0.001044887727617 -0.001649258830492 -0.000826601394134 + 29 0.004969608827093 0.001717252817922 0.010715400079897 + 29 0.000029324160975 -0.006239073003194 0.006535709162916 + 29 0.000187705972067 -0.004669971569175 0.009253806641579 + 29 0.007848794697300 -0.003818507949557 0.003563569338815 + 29 -0.005357198085084 -0.009321882861631 0.007535109305845 + 29 0.000381377153291 0.011867595314556 -0.009475358220000 + 29 0.000411474804803 0.005868754318460 0.007614210558875 + 29 0.001921590368428 -0.003155536757103 -0.011058208360883 + 29 0.002187813070240 0.004233734085681 -0.003083291055676 + 29 -0.002984199211845 -0.004214668962202 0.009822590435320 + 29 0.008004618946287 0.008492874738625 -0.003674276385774 + 29 0.005208253290285 0.005070512848524 -0.001903516766373 + 29 0.008319164542986 -0.002290044177252 -0.012333693785461 + 29 0.007431914983675 -0.004241556713883 -0.004702268092463 + 29 -0.001278623593013 -0.009367689850655 0.006476974518073 + 29 0.000561422864050 -0.003956843364065 0.006757197414189 + 29 0.002579391031553 -0.003377888156358 -0.010640910346267 + 29 -0.000660329330165 0.001954842032530 0.002252137305739 + 29 0.009012997383180 -0.000154457009004 0.001630778808401 + 29 -0.002569951849190 -0.003065739439306 0.000269785357450 + 29 -0.000332598863428 0.000581887703466 0.013305668757658 + 29 -0.002046217075918 -0.003766318197814 0.020969086516378 + 29 0.000927935370913 0.005276844498639 0.012177253001196 + 29 0.003786699224189 -0.003063510089960 0.004993909659726 + 29 0.000649588017369 -0.000713896877384 0.010774697350833 + 29 -0.001562836562521 0.006180838772003 0.003796916982662 + 29 0.002049749606937 -0.007534639412852 0.014745052058390 + 29 0.002822827521839 -0.000372421889071 0.002615420170255 + 29 -0.000562973727286 -0.001957028553412 0.009371961216223 + 29 0.009307999122439 -0.000394512762897 0.008522147604725 + 29 -0.001196015001572 0.001294837176896 -0.007086833836755 + 29 0.004113825816313 -0.007283847502173 -0.001430375860014 + 29 -0.010715332266435 0.004813910563696 -0.005823587827376 + 29 -0.008090672833821 -0.002144875666488 -0.003725531796149 + 29 0.006939083320204 0.004757465114934 -0.004449744844663 + 29 -0.006899008083157 0.007633246382421 0.001341421781050 + 29 -0.004675677400072 -0.002728973723214 -0.003394072105907 + 29 0.009237121265403 0.008727302652041 -0.000355271614126 + 29 0.007976719881533 0.002399319254322 -0.003690064672937 + 29 0.008101498924000 0.000894391837404 0.009513097537285 + 29 -0.007781155091105 -0.005739258411291 0.005237063136099 + 29 -0.003410477877011 0.004492496994959 -0.004166487063200 + 29 0.000446172585212 0.008336608320669 0.003535512647499 + 29 0.001080201873042 -0.003519877018920 -0.011034958748161 + 29 -0.001828496980003 0.002598095232397 0.003024387210938 + 29 0.003050437442127 0.007351715491415 -0.001516986282993 + 29 0.003799564532841 -0.000967616110378 -0.003100227596742 + 29 -0.002743673382112 0.007223639402320 0.006566638435537 + 29 -0.003448012923451 0.002870595538703 -0.004884440438093 + 29 0.001685604652514 0.001326880338818 0.007126856349913 + 29 0.001397530492236 -0.002295215078874 -0.002022834057634 + 29 -0.001987579861865 -0.005500785025338 -0.001588978193777 + 29 0.000604115279986 0.003262479241335 0.005954830840372 + 29 -0.002781311699423 -0.004292752491543 -0.000300731241941 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459063E+06 + 29 0.1661397712E+03 -0.1678686614E+04 0.1899849094E+02 + 29 0.1661940467E+03 -0.1678570785E+04 0.1899980902E+02 + 29 0.1661738816E+03 -0.1678481584E+04 0.1900012113E+02 + 29 0.1661953857E+03 -0.1678359682E+04 0.1900150745E+02 + 29 0.1662137704E+03 -0.1678343553E+04 0.1900050362E+02 + 29 0.1662259365E+03 -0.1678235435E+04 0.1900233753E+02 + 29 0.1661526714E+03 -0.1678641229E+04 0.1900107020E+02 + 29 0.1661588723E+03 -0.1678803781E+04 0.1899631734E+02 + 29 0.1661915831E+03 -0.1678515636E+04 0.1899915223E+02 + 29 0.1661538224E+03 -0.1678936500E+04 0.1899564220E+02 + 29 0.1662165620E+03 -0.1678207411E+04 0.1900196628E+02 + 29 0.1661917677E+03 -0.1678544016E+04 0.1900016131E+02 + 29 0.1661813681E+03 -0.1678344399E+04 0.1900082620E+02 + 29 0.1661998046E+03 -0.1678244052E+04 0.1900160898E+02 + 29 0.1661913691E+03 -0.1678557879E+04 0.1899875696E+02 + 29 0.1662393060E+03 -0.1678286888E+04 0.1900231368E+02 + 29 0.1662139709E+03 -0.1678425564E+04 0.1900074519E+02 + 29 0.1661269865E+03 -0.1678649424E+04 0.1900132649E+02 + 29 0.1661555532E+03 -0.1678688805E+04 0.1899780696E+02 + 29 0.1662109050E+03 -0.1678392177E+04 0.1899911382E+02 + 29 0.1661903223E+03 -0.1678381379E+04 0.1899973669E+02 + 29 0.1661947277E+03 -0.1678672374E+04 0.1899737618E+02 + 29 0.1661466532E+03 -0.1678830450E+04 0.1899804232E+02 + 29 0.1661594267E+03 -0.1678427588E+04 0.1900084697E+02 + 29 0.1661471577E+03 -0.1678940291E+04 0.1899490289E+02 + 29 0.1662255242E+03 -0.1678208326E+04 0.1900212680E+02 + 29 0.1662432470E+03 -0.1678198827E+04 0.1900155291E+02 + 29 0.1661884922E+03 -0.1678637161E+04 0.1899799392E+02 + 29 0.1661944710E+03 -0.1678152702E+04 0.1900370108E+02 + 29 0.1661387923E+03 -0.1678685335E+04 0.1899733774E+02 + 29 0.1662231687E+03 -0.1678283453E+04 0.1900082147E+02 + 29 0.1661378089E+03 -0.1678613262E+04 0.1899945963E+02 + 29 0.1661665037E+03 -0.1678492971E+04 0.1900091142E+02 + 29 0.1661991673E+03 -0.1678318034E+04 0.1900349150E+02 + 29 0.1661862697E+03 -0.1678416725E+04 0.1899892516E+02 + 29 0.1661866602E+03 -0.1678437835E+04 0.1899882164E+02 + 29 0.1662385962E+03 -0.1678462726E+04 0.1899850378E+02 + 29 0.1662741807E+03 -0.1678274955E+04 0.1900199163E+02 + 29 0.1661893710E+03 -0.1678370921E+04 0.1899939779E+02 + 29 0.1661646347E+03 -0.1678426927E+04 0.1900066992E+02 + 29 0.1661713073E+03 -0.1678513874E+04 0.1900158173E+02 + 29 0.1662054195E+03 -0.1678360783E+04 0.1899990040E+02 + 29 0.1661785354E+03 -0.1678486258E+04 0.1899874451E+02 + 29 0.1662238793E+03 -0.1678300574E+04 0.1900187653E+02 + 29 0.1661780868E+03 -0.1678532556E+04 0.1899885977E+02 + 29 0.1662069964E+03 -0.1678362366E+04 0.1900072219E+02 + 29 0.1661740702E+03 -0.1678462297E+04 0.1900055420E+02 + 29 0.1661451767E+03 -0.1678710233E+04 0.1899763562E+02 + 29 0.1662527854E+03 -0.1678056697E+04 0.1900210519E+02 + 29 0.1661952714E+03 -0.1678442308E+04 0.1899935014E+02 + 29 0.1662195919E+03 -0.1678376825E+04 0.1899841468E+02 + 29 0.1662344645E+03 -0.1678169100E+04 0.1900230983E+02 + 29 0.1661920072E+03 -0.1678315882E+04 0.1899991560E+02 + 29 0.1661250295E+03 -0.1678601615E+04 0.1899902326E+02 + 29 0.1661628534E+03 -0.1678462792E+04 0.1900005335E+02 + 29 0.1662083670E+03 -0.1678237658E+04 0.1900197200E+02 + 29 0.1662287033E+03 -0.1678184275E+04 0.1900143022E+02 + 29 0.1661453040E+03 -0.1678473302E+04 0.1899934700E+02 + 29 0.1661646032E+03 -0.1678699863E+04 0.1899840437E+02 + 29 0.1661441035E+03 -0.1678491356E+04 0.1900116138E+02 + 29 0.1661962123E+03 -0.1678407437E+04 0.1899940865E+02 + 29 0.1661576429E+03 -0.1678539853E+04 0.1899834773E+02 + 29 0.1661941702E+03 -0.1678328086E+04 0.1900279838E+02 + 29 0.1662049066E+03 -0.1678544569E+04 0.1899855271E+02 + 29 0.1661830118E+03 -0.1678481368E+04 0.1899976621E+02 + 29 0.1662092952E+03 -0.1678333544E+04 0.1899943022E+02 + 29 0.1661967125E+03 -0.1678163893E+04 0.1900352158E+02 + 29 0.1661909881E+03 -0.1678426889E+04 0.1899951783E+02 + 29 0.1661484095E+03 -0.1678714896E+04 0.1899787945E+02 + 29 0.1662218428E+03 -0.1678203299E+04 0.1900300445E+02 + 29 0.1662098076E+03 -0.1678483128E+04 0.1899855712E+02 + 29 0.1661874487E+03 -0.1678472405E+04 0.1899961715E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4000000000E+02, Etot,Ep,Ek (eV) = -0.3576722972E+06 -0.3576801953E+06 0.7898063158E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4000000000E+02 0.84864E+03 0.30000E+03 0.26824E+03 0.10000E+03 0.10730E+05 + TOTAL MOMENTUM + 0.22022E+01 -0.20639E+01 0.93622E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.5224245770E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729755E+03 -0.121682E+01 -0.845689E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.121683E+01 0.729537E+03 -0.336552E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.845812E-01 -0.336531E+00 0.730782E+03 + Pressure Internal(Hartree/bohr^3) + -0.4649192418E-02 0.7752248570E-05 0.5388185406E-06 + 0.7752248570E-05 -0.4647803002E-02 0.2144072046E-05 + 0.5388185406E-06 0.2144072046E-05 -0.4655736010E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997797402701068 0.998737415803001 0.003856264468833 1 1 1 + 29 0.161088934506778 0.173316588501335 0.990776296378820 1 1 1 + 29 0.159731679682707 0.992962334355122 0.247740961154394 1 1 1 + 29 0.006273944369089 0.164213764117154 0.259230905865020 1 1 1 + 29 0.989201325501775 0.000677881899791 0.486197244628957 1 1 1 + 29 0.162992460037577 0.160282138168544 0.497851770221641 1 1 1 + 29 0.172715087157989 0.995097330769742 0.739755936502965 1 1 1 + 29 0.003491179639280 0.165825622463644 0.737963325389488 1 1 1 + 29 0.997229229438112 0.324093641180088 0.007126048043258 1 1 1 + 29 0.156411657511496 0.490635437421889 0.013714496060529 1 1 1 + 29 0.171957028964694 0.334355795342958 0.268672603792955 1 1 1 + 29 0.004323941410224 0.507228978697481 0.256633862684847 1 1 1 + 29 0.000947919538628 0.334313556500258 0.507133330635465 1 1 1 + 29 0.162989214014300 0.497876034925590 0.514860856930892 1 1 1 + 29 0.178350699524996 0.334000960725592 0.742267867741253 1 1 1 + 29 0.992581186085076 0.491602549766312 0.754505343120235 1 1 1 + 29 0.997279126474084 0.675189008710753 0.994798396618052 1 1 1 + 29 0.162745744775095 0.828255026534158 0.996176251302975 1 1 1 + 29 0.171438970149246 0.666497343141219 0.265119048415562 1 1 1 + 29 0.996381709643875 0.829572046683159 0.259018112415978 1 1 1 + 29 0.997482030614015 0.662631445777408 0.510650508557649 1 1 1 + 29 0.176347082590379 0.833000674183562 0.499341330653198 1 1 1 + 29 0.157717746259356 0.660301956616187 0.761863048103571 1 1 1 + 29 0.998431823928287 0.841817406292390 0.736200165385018 1 1 1 + 29 0.336346453839467 0.008795968550595 0.008680157225803 1 1 1 + 29 0.506060292945501 0.160629157814660 0.982563036348084 1 1 1 + 29 0.505749447089818 0.995744687582087 0.240884097528992 1 1 1 + 29 0.326557197359786 0.167816600531245 0.262081673548399 1 1 1 + 29 0.338706420898133 0.003484072689243 0.498722859623532 1 1 1 + 29 0.508451294938468 0.172286983797304 0.494638697395880 1 1 1 + 29 0.508555101107248 0.995254310828545 0.733845827419777 1 1 1 + 29 0.338121022587175 0.159270886096961 0.750300074504846 1 1 1 + 29 0.327966159317153 0.322381827619396 0.012924122842961 1 1 1 + 29 0.501298350329142 0.495445146627997 0.010010349576375 1 1 1 + 29 0.504370558355734 0.331148414141496 0.233834509383836 1 1 1 + 29 0.332073021967921 0.501966368800781 0.257051741406082 1 1 1 + 29 0.340134813708765 0.338713790656731 0.495948659583533 1 1 1 + 29 0.494506762649861 0.491941071451065 0.507468676841785 1 1 1 + 29 0.503798105560719 0.337836628153003 0.759652831172679 1 1 1 + 29 0.337057941757523 0.496768589605673 0.769425117500919 1 1 1 + 29 0.339110844960678 0.673343191328947 0.016422850544981 1 1 1 + 29 0.504575945138664 0.832196223782539 0.012683461483072 1 1 1 + 29 0.496155188120748 0.667818849108953 0.260742847975042 1 1 1 + 29 0.334658397728440 0.838639646729038 0.261843129984767 1 1 1 + 29 0.338362351878943 0.658963843148957 0.514566306299128 1 1 1 + 29 0.497550372554466 0.837537832362963 0.496717288740795 1 1 1 + 29 0.494451634607546 0.661180539182112 0.763317146109391 1 1 1 + 29 0.342763535516362 0.834265599504705 0.757400148539802 1 1 1 + 29 0.661367177484089 0.001836355294324 0.986886475349419 1 1 1 + 29 0.834635878883219 0.162077289110580 0.005294841171793 1 1 1 + 29 0.826313155717261 0.005120997877328 0.237634226500948 1 1 1 + 29 0.657069327272338 0.166122273362507 0.244880245950579 1 1 1 + 29 0.672679317266323 0.005191919927669 0.493660737100286 1 1 1 + 29 0.829214585224395 0.169695599951320 0.501550217842796 1 1 1 + 29 0.824660090992722 0.993114352291618 0.744164245574461 1 1 1 + 29 0.671109559509220 0.175784473581294 0.757400295408575 1 1 1 + 29 0.674580914957453 0.329705164652142 0.999821244913605 1 1 1 + 29 0.842802230808934 0.498832241250770 0.010524445439265 1 1 1 + 29 0.823338718813508 0.326630983309130 0.247604017186298 1 1 1 + 29 0.661055596575925 0.504937773801918 0.240947670277468 1 1 1 + 29 0.661303962256289 0.341032711775007 0.511693401930226 1 1 1 + 29 0.836754936527119 0.497881404694535 0.489233664425407 1 1 1 + 29 0.836718199122888 0.339714205828464 0.754334997294206 1 1 1 + 29 0.665665075890664 0.507145647362726 0.740052104347703 1 1 1 + 29 0.673428334726484 0.665595295169405 0.990818278109604 1 1 1 + 29 0.833472759179962 0.837556861827868 0.011434074961393 1 1 1 + 29 0.830497150995077 0.673077760201868 0.245244373916992 1 1 1 + 29 0.662442872267036 0.838715441095639 0.259827233954305 1 1 1 + 29 0.673220036742300 0.661561792094588 0.496131594795553 1 1 1 + 29 0.837716305951535 0.824784778597039 0.498167939775914 1 1 1 + 29 0.831821514054916 0.671346364878264 0.759562837075810 1 1 1 + 29 0.666518136045426 0.836296924639305 0.757398629244287 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002202597298933 -0.001262584196999 0.003856264468833 1 1 1 + 29 0.161088934506777 0.173316588501334 -0.009223703621180 1 1 1 + 29 0.159731679682707 -0.007037665644878 0.247740961154394 1 1 1 + 29 0.006273944369089 0.164213764117154 0.259230905865019 1 1 1 + 29 -0.010798674498226 0.000677881899791 0.486197244628957 1 1 1 + 29 0.162992460037576 0.160282138168544 0.497851770221641 1 1 1 + 29 0.172715087157988 -0.004902669230257 0.739755936502965 1 1 1 + 29 0.003491179639280 0.165825622463643 0.737963325389488 1 1 1 + 29 -0.002770770561888 0.324093641180088 0.007126048043258 1 1 1 + 29 0.156411657511496 0.490635437421888 0.013714496060529 1 1 1 + 29 0.171957028964693 0.334355795342958 0.268672603792956 1 1 1 + 29 0.004323941410224 0.507228978697482 0.256633862684847 1 1 1 + 29 0.000947919538629 0.334313556500258 0.507133330635465 1 1 1 + 29 0.162989214014300 0.497876034925591 0.514860856930892 1 1 1 + 29 0.178350699524997 0.334000960725593 0.742267867741253 1 1 1 + 29 -0.007418813914924 0.491602549766312 0.754505343120235 1 1 1 + 29 -0.002720873525916 0.675189008710753 -0.005201603381947 1 1 1 + 29 0.162745744775095 0.828255026534158 -0.003823748697026 1 1 1 + 29 0.171438970149245 0.666497343141220 0.265119048415562 1 1 1 + 29 -0.003618290356126 0.829572046683159 0.259018112415978 1 1 1 + 29 -0.002517969385984 0.662631445777409 0.510650508557649 1 1 1 + 29 0.176347082590379 0.833000674183562 0.499341330653197 1 1 1 + 29 0.157717746259356 0.660301956616187 0.761863048103572 1 1 1 + 29 -0.001568176071713 0.841817406292390 0.736200165385019 1 1 1 + 29 0.336346453839467 0.008795968550594 0.008680157225803 1 1 1 + 29 0.506060292945501 0.160629157814659 -0.017436963651916 1 1 1 + 29 0.505749447089818 -0.004255312417913 0.240884097528992 1 1 1 + 29 0.326557197359787 0.167816600531245 0.262081673548399 1 1 1 + 29 0.338706420898133 0.003484072689244 0.498722859623532 1 1 1 + 29 0.508451294938468 0.172286983797304 0.494638697395881 1 1 1 + 29 0.508555101107248 -0.004745689171455 0.733845827419777 1 1 1 + 29 0.338121022587175 0.159270886096962 0.750300074504847 1 1 1 + 29 0.327966159317153 0.322381827619396 0.012924122842961 1 1 1 + 29 0.501298350329143 0.495445146627997 0.010010349576375 1 1 1 + 29 0.504370558355735 0.331148414141496 0.233834509383836 1 1 1 + 29 0.332073021967921 0.501966368800781 0.257051741406082 1 1 1 + 29 0.340134813708764 0.338713790656731 0.495948659583533 1 1 1 + 29 0.494506762649863 0.491941071451065 0.507468676841785 1 1 1 + 29 0.503798105560719 0.337836628153003 0.759652831172679 1 1 1 + 29 0.337057941757524 0.496768589605672 0.769425117500918 1 1 1 + 29 0.339110844960678 0.673343191328948 0.016422850544981 1 1 1 + 29 0.504575945138664 0.832196223782539 0.012683461483072 1 1 1 + 29 0.496155188120748 0.667818849108953 0.260742847975043 1 1 1 + 29 0.334658397728439 0.838639646729038 0.261843129984766 1 1 1 + 29 0.338362351878943 0.658963843148956 0.514566306299129 1 1 1 + 29 0.497550372554466 0.837537832362963 0.496717288740795 1 1 1 + 29 0.494451634607546 0.661180539182113 0.763317146109391 1 1 1 + 29 0.342763535516362 0.834265599504705 0.757400148539802 1 1 1 + 29 0.661367177484087 0.001836355294324 -0.013113524650581 1 1 1 + 29 0.834635878883219 0.162077289110580 0.005294841171793 1 1 1 + 29 0.826313155717261 0.005120997877328 0.237634226500948 1 1 1 + 29 0.657069327272337 0.166122273362507 0.244880245950579 1 1 1 + 29 0.672679317266323 0.005191919927669 0.493660737100286 1 1 1 + 29 0.829214585224395 0.169695599951320 0.501550217842797 1 1 1 + 29 0.824660090992721 -0.006885647708381 0.744164245574461 1 1 1 + 29 0.671109559509220 0.175784473581295 0.757400295408575 1 1 1 + 29 0.674580914957453 0.329705164652142 -0.000178755086395 1 1 1 + 29 0.842802230808935 0.498832241250770 0.010524445439265 1 1 1 + 29 0.823338718813508 0.326630983309130 0.247604017186298 1 1 1 + 29 0.661055596575926 0.504937773801917 0.240947670277469 1 1 1 + 29 0.661303962256289 0.341032711775007 0.511693401930226 1 1 1 + 29 0.836754936527119 0.497881404694534 0.489233664425407 1 1 1 + 29 0.836718199122888 0.339714205828465 0.754334997294207 1 1 1 + 29 0.665665075890663 0.507145647362726 0.740052104347703 1 1 1 + 29 0.673428334726484 0.665595295169405 -0.009181721890396 1 1 1 + 29 0.833472759179962 0.837556861827867 0.011434074961392 1 1 1 + 29 0.830497150995077 0.673077760201868 0.245244373916992 1 1 1 + 29 0.662442872267036 0.838715441095639 0.259827233954305 1 1 1 + 29 0.673220036742299 0.661561792094588 0.496131594795553 1 1 1 + 29 0.837716305951535 0.824784778597038 0.498167939775913 1 1 1 + 29 0.831821514054915 0.671346364878264 0.759562837075810 1 1 1 + 29 0.666518136045426 0.836296924639304 0.757398629244287 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.270862171937507 -0.073981442050545 0.473148210218387 + 29 -0.250556640606338 0.819063612790237 -0.344514683133686 + 29 -0.555081998463307 -0.280128155762807 0.026374802618340 + 29 0.583685319631426 -0.390847488900532 0.473784677702400 + 29 -0.301708097400204 0.119413720089600 -0.563540786744952 + 29 -0.427820711279754 -0.164580608094821 -0.391902738043610 + 29 0.338529859042542 -0.239461496142973 -0.613238488919812 + 29 0.444983947563786 0.265167768018298 -0.529537223174253 + 29 -0.065560103604190 -0.374372528174578 -0.022256921884677 + 29 -0.588941641685411 -0.411568335936854 0.494408887480171 + 29 0.677634861618293 0.012542527561592 0.425902028018442 + 29 0.248311692885643 0.395552417851589 0.027381981448867 + 29 0.145593357554093 0.187329899625644 0.520637312851763 + 29 -0.427487599394185 -0.361416522970033 0.265210790795593 + 29 0.544769855242830 0.335025002375478 -0.362303080707623 + 29 -0.610650435244384 -0.612737236196074 -0.154418268473496 + 29 -0.023440367741669 0.501357738670181 -0.401300096466074 + 29 -0.376595083200288 -0.481282775268455 -0.205991621904855 + 29 0.212822245142794 -0.108145691592478 0.391098791288724 + 29 -0.483854724550204 -0.012807481673191 0.310616516052229 + 29 -0.257013592595941 -0.181234488521083 0.121299284923573 + 29 0.507745484308353 0.201137058463499 -0.463476915048543 + 29 -0.707761573523026 -0.124851639059277 0.274790938209687 + 29 -0.255445959215136 0.341228473828071 -0.546605996523299 + 29 0.385583952570356 0.631995548692206 0.207922731212231 + 29 0.530351597245327 -0.497010846751954 -0.596193252781878 + 29 0.519162389137655 -0.766493686010304 -0.584295751012319 + 29 -0.546332214785086 0.339587906863441 0.337276869955098 + 29 0.091609978108518 0.026350461962493 0.085776536241512 + 29 0.559986878598795 0.226887972860091 -0.409516553770812 + 29 0.389765561062650 -0.556755186877915 -0.454622973827737 + 29 0.104382224719273 -0.567227052705200 0.313465413119018 + 29 -0.432735711392268 -0.565702191546686 0.471833382890626 + 29 0.139649869577795 -0.455584817495716 0.325051641907971 + 29 0.334673921870583 0.029919409601109 -0.661339068255927 + 29 -0.041190155492658 0.180015196306285 0.383416684847793 + 29 0.139474945248727 0.635257269114232 -0.482629317232496 + 29 -0.520447803819257 -0.781315779328953 0.403969254508762 + 29 0.415187864089811 0.417600826240216 -0.044830214952243 + 29 0.540333977308538 -0.173865973113326 0.001174274093249 + 29 0.618623761347812 0.445212968725749 0.406063137871556 + 29 0.224305773532754 0.062083549769413 0.567397502513159 + 29 -0.437942022954091 0.125794839964352 0.050091565024875 + 29 0.100945758281959 0.245492763028233 0.677911190147947 + 29 0.480888593554896 -0.433782221488458 0.010875793806469 + 29 -0.453463856425228 0.573244427212394 -0.375827717408203 + 29 -0.628820143729871 -0.412292890199751 0.291046418975082 + 29 0.486998161473993 0.025704159021405 -0.017336119263697 + 29 -0.525427817462942 0.171980866597700 -0.527267943177748 + 29 -0.096209545000327 -0.121689737954757 0.574382925865435 + 29 -0.255539312709465 0.204599251750385 -0.643408443039820 + 29 -0.704117215909430 0.022904467588138 0.043997081338685 + 29 0.320712513748696 0.299112106760926 -0.214989784342333 + 29 -0.096566058533825 -0.186876937821951 0.067915832800660 + 29 -0.700730748023799 -0.656949494364630 -0.214341256655582 + 29 -0.057403991809383 0.544295957137994 0.698060435378647 + 29 0.356677747694325 -0.654883566008641 0.142118821349833 + 29 0.548660219763828 -0.123077187159873 0.049445164008815 + 29 -0.602733913284935 -0.360963497903484 -0.481609666763031 + 29 -0.537567908928384 0.347448991670715 -0.490621666635803 + 29 -0.584254264965093 0.299007104992356 0.693046421118579 + 29 0.370817861176983 -0.029976553347974 -0.152273255345249 + 29 0.424977114099859 0.559953659846616 0.152555650485620 + 29 -0.326413927756168 0.382710677191563 -0.715541322387513 + 29 0.588925717343570 -0.058215341280665 -0.595287623528452 + 29 0.247865831134590 -0.021701108107084 0.570365471400017 + 29 -0.125772727581473 0.640850928547161 -0.099965779613886 + 29 -0.580985258940563 0.584439650968204 0.324627328049426 + 29 0.638109035024565 -0.429780074144292 -0.193479036096082 + 29 0.764706163470456 -0.578419047868519 -0.101682770660274 + 29 -0.324047471783495 0.285504402856609 0.420605403522250 + 29 0.151573745866358 0.759634136905596 0.662933625361367 + Velocity (bohr/fs) + 29 0.000124608386591 -0.000232627817196 -0.003889016315409 + 29 -0.008745666346223 0.001214772140571 -0.005631814168373 + 29 -0.002627384891367 -0.009268935545741 -0.005123595855458 + 29 0.003672102612206 0.004230479012817 0.003436422699159 + 29 -0.014522286675929 -0.002883178483003 -0.005761563798055 + 29 0.000875797929809 -0.007175881657671 0.002621254440432 + 29 0.003495793893731 -0.005551681007456 -0.003729911486515 + 29 0.000501379663078 -0.006057419996407 -0.006000164676382 + 29 -0.001555608673702 -0.012402599979410 0.009460157401073 + 29 -0.009471259860126 -0.009400752081482 0.008452306456299 + 29 -0.002456847697384 0.001466121097845 0.015905833087737 + 29 0.002689676995800 0.005805179414100 0.006450842045225 + 29 -0.000417931571702 -0.001079009792957 -0.001940993712236 + 29 -0.001788184444285 0.002073718849353 0.014283542243992 + 29 0.014414761041305 -0.001232116187911 -0.004505217357052 + 29 -0.004393355458585 -0.004823018316999 0.007524638019594 + 29 -0.004354377660568 0.006938054833644 -0.000678196827200 + 29 -0.001013697025485 -0.001633764809270 -0.000828562689675 + 29 0.005293512422328 0.001884485545252 0.011433434727046 + 29 0.000175069989631 -0.006721999084576 0.006954276062418 + 29 0.000279545586051 -0.004980906172705 0.009937908901144 + 29 0.008307633710816 -0.004177599219959 0.003976960118386 + 29 -0.005564600028476 -0.010013207899548 0.008037546651254 + 29 0.000486831109691 0.012695839474987 -0.010053666744362 + 29 0.000330001200756 0.006137803281334 0.008147191493539 + 29 0.001912852350153 -0.003252588456671 -0.011744066955730 + 29 0.002203427018935 0.004794919505667 -0.003150785442987 + 29 -0.003053467106152 -0.004647606291391 0.010490746838551 + 29 0.008602800268065 0.009153213562598 -0.003989090722993 + 29 0.005445260764865 0.005396179033821 -0.001932324707186 + 29 0.008852392133940 -0.002305722445565 -0.013161696511740 + 29 0.007982473014163 -0.004402970525896 -0.005163840681998 + 29 -0.001246381395095 -0.009927900498198 0.006839897474144 + 29 0.000563587137540 -0.004133969989728 0.007187550430491 + 29 0.002680993175492 -0.003649089224350 -0.011276139358081 + 29 -0.000698080917882 0.002055537027261 0.002312360245806 + 29 0.009674166600893 -0.000357090684989 0.001901013949910 + 29 -0.002616202946670 -0.003072074449715 0.000166369078153 + 29 -0.000483828078962 0.000499763797645 0.014360385534500 + 29 -0.002368831868072 -0.004009938449057 0.022604301040932 + 29 0.000815263234768 0.005555792037345 0.013005908605554 + 29 0.004013714392332 -0.003322156333366 0.005211332455968 + 29 0.000832688721729 -0.000809180701159 0.011600860898808 + 29 -0.001718894458250 0.006590849395103 0.003891307032255 + 29 0.002066675189312 -0.007993429436270 0.015890754991639 + 29 0.003179821704052 -0.000571000122204 0.002933569321497 + 29 -0.000418952170668 -0.001984856805923 0.010014419946801 + 29 0.009889171054383 -0.000435639181775 0.009192430178168 + 29 -0.001131217586625 0.001345150037826 -0.007482231052725 + 29 0.004464553526409 -0.007819099677873 -0.001712205309278 + 29 -0.011478723409157 0.005127086825312 -0.006086775791719 + 29 -0.008513860931858 -0.002320218886404 -0.004024472567134 + 29 0.007387150071767 0.005039987670039 -0.004733652812382 + 29 -0.007410714970014 0.008285303919890 0.001427002799752 + 29 -0.004830663761140 -0.002746278251149 -0.003594706490544 + 29 0.009977778269946 0.009247146621285 -0.000591779343457 + 29 0.008491869810977 0.002781347414879 -0.004023755361325 + 29 0.008569323529583 0.001002715455309 0.010238790078217 + 29 -0.008207557884472 -0.006078107407792 0.005792676050141 + 29 -0.003518073009752 0.004741065933529 -0.004346272663295 + 29 0.000658130391083 0.008896880806741 0.003604003700741 + 29 0.001054450673134 -0.003786788600488 -0.011852587019166 + 29 -0.002101678416896 0.002631938311484 0.003215238830053 + 29 0.003386340493741 0.007813074883358 -0.001422366441405 + 29 0.003921130742579 -0.001025797783858 -0.003166269298504 + 29 -0.003031927801525 0.007794590341219 0.006911660690393 + 29 -0.003680120342750 0.002904040813776 -0.005236811201506 + 29 0.001992247664001 0.001255951257375 0.007587072892960 + 29 0.001315162025664 -0.002345424970832 -0.002123951428931 + 29 -0.002369335591611 -0.005755620836045 -0.001683855995284 + 29 0.000746353148536 0.003430697170997 0.006295367646635 + 29 -0.003044680845561 -0.004853395208853 -0.000521255877416 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459046E+06 + 29 0.1661402350E+03 -0.1678695171E+04 0.1899837586E+02 + 29 0.1661970605E+03 -0.1678595776E+04 0.1899981806E+02 + 29 0.1661736477E+03 -0.1678492508E+04 0.1900009291E+02 + 29 0.1661948924E+03 -0.1678355235E+04 0.1900151766E+02 + 29 0.1662138394E+03 -0.1678351825E+04 0.1900051323E+02 + 29 0.1662285438E+03 -0.1678242538E+04 0.1900252593E+02 + 29 0.1661536274E+03 -0.1678655092E+04 0.1900116951E+02 + 29 0.1661602560E+03 -0.1678816187E+04 0.1899606093E+02 + 29 0.1661952432E+03 -0.1678523791E+04 0.1899915824E+02 + 29 0.1661559220E+03 -0.1678958331E+04 0.1899560120E+02 + 29 0.1662169083E+03 -0.1678258733E+04 0.1900228171E+02 + 29 0.1661959289E+03 -0.1678531465E+04 0.1900014190E+02 + 29 0.1661803637E+03 -0.1678343638E+04 0.1900078459E+02 + 29 0.1662034394E+03 -0.1678240362E+04 0.1900171847E+02 + 29 0.1661941257E+03 -0.1678539600E+04 0.1899846663E+02 + 29 0.1662396323E+03 -0.1678280935E+04 0.1900231106E+02 + 29 0.1662165159E+03 -0.1678433561E+04 0.1900076404E+02 + 29 0.1661271694E+03 -0.1678649626E+04 0.1900135507E+02 + 29 0.1661573354E+03 -0.1678684187E+04 0.1899766311E+02 + 29 0.1662117336E+03 -0.1678394680E+04 0.1899893006E+02 + 29 0.1661914599E+03 -0.1678385420E+04 0.1899968008E+02 + 29 0.1661974975E+03 -0.1678681973E+04 0.1899728252E+02 + 29 0.1661502006E+03 -0.1678859048E+04 0.1899823773E+02 + 29 0.1661609223E+03 -0.1678428200E+04 0.1900078540E+02 + 29 0.1661490802E+03 -0.1678964220E+04 0.1899477300E+02 + 29 0.1662290671E+03 -0.1678212591E+04 0.1900237237E+02 + 29 0.1662434869E+03 -0.1678194034E+04 0.1900144503E+02 + 29 0.1661921638E+03 -0.1678613145E+04 0.1899782976E+02 + 29 0.1661978121E+03 -0.1678147086E+04 0.1900390176E+02 + 29 0.1661399264E+03 -0.1678674076E+04 0.1899718866E+02 + 29 0.1662266876E+03 -0.1678272767E+04 0.1900083695E+02 + 29 0.1661384127E+03 -0.1678623669E+04 0.1899960950E+02 + 29 0.1661660929E+03 -0.1678508691E+04 0.1900100363E+02 + 29 0.1662049171E+03 -0.1678282536E+04 0.1900357682E+02 + 29 0.1661895302E+03 -0.1678431150E+04 0.1899890599E+02 + 29 0.1661865695E+03 -0.1678455909E+04 0.1899876450E+02 + 29 0.1662426598E+03 -0.1678487427E+04 0.1899855042E+02 + 29 0.1662752154E+03 -0.1678286520E+04 0.1900200174E+02 + 29 0.1661884110E+03 -0.1678363171E+04 0.1899918613E+02 + 29 0.1661653111E+03 -0.1678406105E+04 0.1900051649E+02 + 29 0.1661730202E+03 -0.1678507921E+04 0.1900163292E+02 + 29 0.1662052644E+03 -0.1678379820E+04 0.1899989272E+02 + 29 0.1661791617E+03 -0.1678482627E+04 0.1899865446E+02 + 29 0.1662254564E+03 -0.1678272280E+04 0.1900173884E+02 + 29 0.1661789363E+03 -0.1678526467E+04 0.1899872690E+02 + 29 0.1662086055E+03 -0.1678392822E+04 0.1900086421E+02 + 29 0.1661755096E+03 -0.1678444992E+04 0.1900052897E+02 + 29 0.1661451558E+03 -0.1678717926E+04 0.1899742720E+02 + 29 0.1662540199E+03 -0.1678062086E+04 0.1900225496E+02 + 29 0.1661983723E+03 -0.1678456649E+04 0.1899941189E+02 + 29 0.1662255041E+03 -0.1678410440E+04 0.1899864713E+02 + 29 0.1662385732E+03 -0.1678160801E+04 0.1900238641E+02 + 29 0.1661973820E+03 -0.1678337181E+04 0.1900005914E+02 + 29 0.1661269407E+03 -0.1678581145E+04 0.1899897970E+02 + 29 0.1661644584E+03 -0.1678467085E+04 0.1900007938E+02 + 29 0.1662108822E+03 -0.1678210024E+04 0.1900198002E+02 + 29 0.1662303121E+03 -0.1678183410E+04 0.1900144975E+02 + 29 0.1661458900E+03 -0.1678491044E+04 0.1899942259E+02 + 29 0.1661660636E+03 -0.1678697710E+04 0.1899832894E+02 + 29 0.1661459789E+03 -0.1678473859E+04 0.1900115630E+02 + 29 0.1661975825E+03 -0.1678437123E+04 0.1899956901E+02 + 29 0.1661583285E+03 -0.1678537728E+04 0.1899816615E+02 + 29 0.1661950409E+03 -0.1678304687E+04 0.1900283057E+02 + 29 0.1662059123E+03 -0.1678538287E+04 0.1899838668E+02 + 29 0.1661872030E+03 -0.1678472971E+04 0.1899979153E+02 + 29 0.1662114755E+03 -0.1678375073E+04 0.1899955627E+02 + 29 0.1661995204E+03 -0.1678156329E+04 0.1900363593E+02 + 29 0.1661918299E+03 -0.1678415358E+04 0.1899945226E+02 + 29 0.1661505369E+03 -0.1678714406E+04 0.1899792657E+02 + 29 0.1662242222E+03 -0.1678208483E+04 0.1900319129E+02 + 29 0.1662123079E+03 -0.1678502070E+04 0.1899856503E+02 + 29 0.1661879964E+03 -0.1678469031E+04 0.1899957109E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4100000000E+02, Etot,Ep,Ek (eV) = -0.3576714382E+06 -0.3576800544E+06 0.8616199196E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4100000000E+02 0.92580E+03 0.30000E+03 0.28428E+03 0.10000E+03 0.11655E+05 + TOTAL MOMENTUM + 0.23201E+01 -0.21746E+01 0.98627E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2650728459E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729349E+03 -0.129461E+01 -0.287234E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.129460E+01 0.729099E+03 -0.334671E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.287100E-01 -0.334658E+00 0.730453E+03 + Pressure Internal(Hartree/bohr^3) + -0.4646604961E-02 0.8247777166E-05 0.1829508883E-06 + 0.8247777166E-05 -0.4645013548E-02 0.2132111217E-05 + 0.1829508883E-06 0.2132111217E-05 -0.4653635833E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997805523772749 0.998726305459302 0.003559730267766 1 1 1 + 29 0.160653554531915 0.173371582202893 0.990357668817716 1 1 1 + 29 0.159604235220482 0.992501006689658 0.247356548937225 1 1 1 + 29 0.006453406626236 0.164427945639180 0.259483581420626 1 1 1 + 29 0.988477572637139 0.000532938742354 0.485771185116550 1 1 1 + 29 0.163039224343893 0.159924619257509 0.498052403790615 1 1 1 + 29 0.172887450233631 0.994821516863673 0.739482718745604 1 1 1 + 29 0.003513130272458 0.165521003999779 0.737519020615865 1 1 1 + 29 0.997151934258512 0.323476343498649 0.007835545847685 1 1 1 + 29 0.155942375189599 0.490168439749856 0.014343015587851 1 1 1 + 29 0.171829493986619 0.334428988197804 0.269860661075151 1 1 1 + 29 0.004456643147274 0.507516372320092 0.257117220179808 1 1 1 + 29 0.000926012816197 0.334258315726822 0.506982349414375 1 1 1 + 29 0.162902823301042 0.497982210358872 0.515928969209260 1 1 1 + 29 0.179067379431146 0.333937035185981 0.741933891951925 1 1 1 + 29 0.992365862191478 0.491365764800676 0.755071112912267 1 1 1 + 29 0.997061647282320 0.675532286978114 0.994751756099646 1 1 1 + 29 0.162697709291023 0.828176730039938 0.996116290009920 1 1 1 + 29 0.171702066284265 0.666592290314034 0.265972157550894 1 1 1 + 29 0.996393841339006 0.829236153378139 0.259536245375955 1 1 1 + 29 0.997497799069605 0.662383753767070 0.511394320448185 1 1 1 + 29 0.176758771294561 0.832790461453500 0.499644356963896 1 1 1 + 29 0.157444559175972 0.659802343209225 0.762462773570882 1 1 1 + 29 0.998457942092710 0.842449592453570 0.735452132839428 1 1 1 + 29 0.336360253632000 0.009098335270960 0.009288804117041 1 1 1 + 29 0.506152196052907 0.160470058260405 0.981688787760571 1 1 1 + 29 0.505855952058431 0.995989706361769 0.240653995701633 1 1 1 + 29 0.326408395067684 0.167581928124205 0.262864669908393 1 1 1 + 29 0.339135770801146 0.003941389707496 0.498422882971811 1 1 1 + 29 0.508719549809390 0.172555113180323 0.494498116197922 1 1 1 + 29 0.508994842699471 0.995142955575271 0.732863809704162 1 1 1 + 29 0.338519277684038 0.159054778168696 0.749909635631761 1 1 1 + 29 0.327906885988563 0.321889558823136 0.013431990488713 1 1 1 + 29 0.501325543970556 0.495241703866425 0.010545820703703 1 1 1 + 29 0.504502222541376 0.330965814194188 0.232996026006380 1 1 1 + 29 0.332038417930696 0.502067851856760 0.257221088919227 1 1 1 + 29 0.340617378769712 0.338691503076174 0.496096244959533 1 1 1 + 29 0.494379635061241 0.491792981215159 0.507476915680256 1 1 1 + 29 0.503771021195991 0.337858689378277 0.760729954606038 1 1 1 + 29 0.336935765515418 0.496569377567577 0.771119836860073 1 1 1 + 29 0.339147270882085 0.673617772893854 0.017393697254881 1 1 1 + 29 0.504774993427507 0.832029740014449 0.013068227601755 1 1 1 + 29 0.496199868447141 0.667777525103503 0.261612084208123 1 1 1 + 29 0.334571777538285 0.838967358796858 0.262127770275672 1 1 1 + 29 0.338462289102150 0.658567342316693 0.515757583513194 1 1 1 + 29 0.497712477093767 0.837505286393182 0.496941169259626 1 1 1 + 29 0.494435088586364 0.661084212095487 0.764064915001999 1 1 1 + 29 0.343254418510526 0.834243645513409 0.758089522220379 1 1 1 + 29 0.661314308084714 0.001902387526267 0.986331030553897 1 1 1 + 29 0.834859701079041 0.161687320780721 0.005160449726896 1 1 1 + 29 0.825741205339658 0.005375833096370 0.237184621780619 1 1 1 + 29 0.656648703075186 0.166006142794431 0.244578054526780 1 1 1 + 29 0.673046304843839 0.005441741237398 0.493308090453559 1 1 1 + 29 0.828844853444839 0.170111026676937 0.501656493840335 1 1 1 + 29 0.824423538799492 0.992981677098213 0.743896983330119 1 1 1 + 29 0.671608675680833 0.176242866137510 0.757348610207067 1 1 1 + 29 0.675002867939006 0.329848759971483 0.999518078728153 1 1 1 + 29 0.843226713525334 0.498883219629720 0.011291568743065 1 1 1 + 29 0.822932695949419 0.326329706330961 0.248043364797805 1 1 1 + 29 0.660883510839398 0.505172316449192 0.240626956248345 1 1 1 + 29 0.661340940159374 0.341475311258738 0.511956343331031 1 1 1 + 29 0.836805049355395 0.497692340739838 0.488346626404411 1 1 1 + 29 0.836610182027906 0.339841843838466 0.754574457033969 1 1 1 + 29 0.665836614927057 0.507533490505830 0.739952964506547 1 1 1 + 29 0.673620207429518 0.665544429974676 0.990587130617042 1 1 1 + 29 0.833319483507043 0.837946607153981 0.011946290137665 1 1 1 + 29 0.830314088031794 0.673218433273076 0.244852797837845 1 1 1 + 29 0.662546509938946 0.838774132621519 0.260392663269958 1 1 1 + 29 0.673281312725281 0.661447565086542 0.495974382050799 1 1 1 + 29 0.837592536586783 0.824501139938068 0.498042760455592 1 1 1 + 29 0.831861083195700 0.671515844801800 0.760030416202095 1 1 1 + 29 0.666364895845562 0.836049031029078 0.757352599665978 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002194476227251 -0.001273694540697 0.003559730267766 1 1 1 + 29 0.160653554531915 0.173371582202893 -0.009642331182284 1 1 1 + 29 0.159604235220482 -0.007498993310343 0.247356548937226 1 1 1 + 29 0.006453406626236 0.164427945639179 0.259483581420625 1 1 1 + 29 -0.011522427362862 0.000532938742354 0.485771185116550 1 1 1 + 29 0.163039224343892 0.159924619257509 0.498052403790615 1 1 1 + 29 0.172887450233631 -0.005178483136326 0.739482718745605 1 1 1 + 29 0.003513130272458 0.165521003999779 0.737519020615866 1 1 1 + 29 -0.002848065741488 0.323476343498649 0.007835545847685 1 1 1 + 29 0.155942375189599 0.490168439749856 0.014343015587851 1 1 1 + 29 0.171829493986619 0.334428988197804 0.269860661075152 1 1 1 + 29 0.004456643147274 0.507516372320092 0.257117220179808 1 1 1 + 29 0.000926012816197 0.334258315726822 0.506982349414375 1 1 1 + 29 0.162902823301042 0.497982210358873 0.515928969209260 1 1 1 + 29 0.179067379431147 0.333937035185982 0.741933891951925 1 1 1 + 29 -0.007634137808521 0.491365764800676 0.755071112912267 1 1 1 + 29 -0.002938352717680 0.675532286978114 -0.005248243900354 1 1 1 + 29 0.162697709291024 0.828176730039939 -0.003883709990080 1 1 1 + 29 0.171702066284265 0.666592290314034 0.265972157550894 1 1 1 + 29 -0.003606158660995 0.829236153378139 0.259536245375955 1 1 1 + 29 -0.002502200930394 0.662383753767070 0.511394320448185 1 1 1 + 29 0.176758771294562 0.832790461453501 0.499644356963895 1 1 1 + 29 0.157444559175971 0.659802343209225 0.762462773570882 1 1 1 + 29 -0.001542057907290 0.842449592453570 0.735452132839429 1 1 1 + 29 0.336360253631999 0.009098335270960 0.009288804117041 1 1 1 + 29 0.506152196052908 0.160470058260404 -0.018311212239428 1 1 1 + 29 0.505855952058431 -0.004010293638231 0.240653995701634 1 1 1 + 29 0.326408395067684 0.167581928124205 0.262864669908394 1 1 1 + 29 0.339135770801146 0.003941389707497 0.498422882971811 1 1 1 + 29 0.508719549809389 0.172555113180323 0.494498116197922 1 1 1 + 29 0.508994842699471 -0.004857044424729 0.732863809704162 1 1 1 + 29 0.338519277684038 0.159054778168697 0.749909635631762 1 1 1 + 29 0.327906885988563 0.321889558823136 0.013431990488713 1 1 1 + 29 0.501325543970557 0.495241703866426 0.010545820703703 1 1 1 + 29 0.504502222541377 0.330965814194188 0.232996026006381 1 1 1 + 29 0.332038417930696 0.502067851856760 0.257221088919226 1 1 1 + 29 0.340617378769712 0.338691503076174 0.496096244959533 1 1 1 + 29 0.494379635061242 0.491792981215159 0.507476915680256 1 1 1 + 29 0.503771021195991 0.337858689378277 0.760729954606038 1 1 1 + 29 0.336935765515418 0.496569377567576 0.771119836860072 1 1 1 + 29 0.339147270882085 0.673617772893854 0.017393697254881 1 1 1 + 29 0.504774993427507 0.832029740014449 0.013068227601755 1 1 1 + 29 0.496199868447141 0.667777525103504 0.261612084208123 1 1 1 + 29 0.334571777538285 0.838967358796858 0.262127770275671 1 1 1 + 29 0.338462289102150 0.658567342316693 0.515757583513195 1 1 1 + 29 0.497712477093767 0.837505286393182 0.496941169259626 1 1 1 + 29 0.494435088586365 0.661084212095488 0.764064915001999 1 1 1 + 29 0.343254418510526 0.834243645513409 0.758089522220379 1 1 1 + 29 0.661314308084713 0.001902387526267 -0.013668969446102 1 1 1 + 29 0.834859701079041 0.161687320780720 0.005160449726896 1 1 1 + 29 0.825741205339658 0.005375833096370 0.237184621780619 1 1 1 + 29 0.656648703075186 0.166006142794431 0.244578054526780 1 1 1 + 29 0.673046304843840 0.005441741237398 0.493308090453559 1 1 1 + 29 0.828844853444840 0.170111026676937 0.501656493840336 1 1 1 + 29 0.824423538799492 -0.007018322901787 0.743896983330119 1 1 1 + 29 0.671608675680833 0.176242866137511 0.757348610207067 1 1 1 + 29 0.675002867939006 0.329848759971482 -0.000481921271846 1 1 1 + 29 0.843226713525334 0.498883219629720 0.011291568743066 1 1 1 + 29 0.822932695949419 0.326329706330961 0.248043364797805 1 1 1 + 29 0.660883510839399 0.505172316449192 0.240626956248345 1 1 1 + 29 0.661340940159374 0.341475311258738 0.511956343331032 1 1 1 + 29 0.836805049355395 0.497692340739838 0.488346626404412 1 1 1 + 29 0.836610182027906 0.339841843838466 0.754574457033970 1 1 1 + 29 0.665836614927057 0.507533490505829 0.739952964506547 1 1 1 + 29 0.673620207429517 0.665544429974676 -0.009412869382958 1 1 1 + 29 0.833319483507043 0.837946607153980 0.011946290137664 1 1 1 + 29 0.830314088031793 0.673218433273076 0.244852797837845 1 1 1 + 29 0.662546509938946 0.838774132621519 0.260392663269959 1 1 1 + 29 0.673281312725281 0.661447565086543 0.495974382050799 1 1 1 + 29 0.837592536586783 0.824501139938067 0.498042760455592 1 1 1 + 29 0.831861083195699 0.671515844801801 0.760030416202095 1 1 1 + 29 0.666364895845562 0.836049031029077 0.757352599665979 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.269726473099859 -0.065003532965486 0.448628250757713 + 29 -0.294289496824960 0.834832749327485 -0.348734480725148 + 29 -0.536842272575794 -0.310789894991897 -0.008624956421377 + 29 0.597244091192009 -0.344599981001990 0.468927969453274 + 29 -0.325782821867618 0.084577605147932 -0.548481547665414 + 29 -0.407319085773940 -0.161721011901020 -0.388567769439282 + 29 0.318168795011823 -0.254250829974309 -0.626575080983942 + 29 0.456258233311187 0.246517656602220 -0.533093163894529 + 29 -0.040254628616665 -0.421082273893412 0.001195211172484 + 29 -0.606155344265733 -0.419416328909427 0.507245232045780 + 29 0.647411116538526 0.012619709948277 0.455083292141117 + 29 0.238303661891845 0.394678525815947 0.032296456177959 + 29 0.147272614811155 0.180778326279018 0.482526117932909 + 29 -0.436010753296603 -0.355232581265566 0.299472889602512 + 29 0.585852721237316 0.358570558564297 -0.369183225566376 + 29 -0.611995263337055 -0.605609480557660 -0.139949258137923 + 29 -0.028219522762717 0.500731557700823 -0.405981473757509 + 29 -0.372964288336181 -0.477105547666163 -0.197518171849377 + 29 0.222652376333720 -0.098519798508419 0.398964914930657 + 29 -0.485428827150789 -0.019682219419181 0.324365211944988 + 29 -0.237037411741105 -0.199197751622728 0.130347629758508 + 29 0.504572554164769 0.185373959734497 -0.476001854481550 + 29 -0.716815267082774 -0.150684433349275 0.258074469798106 + 29 -0.255779494712807 0.383678325932749 -0.573678402901985 + 29 0.393998829826654 0.637303156459235 0.231516143568743 + 29 0.511230877119924 -0.496990403942127 -0.614380165949468 + 29 0.511475145530275 -0.740811559164521 -0.591538868052019 + 29 -0.540026989606504 0.306572714313752 0.367374593250306 + 29 0.113915008427476 0.083157145977410 0.065027278828808 + 29 0.552276963166097 0.224271802174015 -0.421533637209190 + 29 0.385270987659300 -0.580659142503834 -0.473332908963326 + 29 0.127835586953257 -0.566790485085212 0.296647644685548 + 29 -0.409684547093325 -0.569648284424324 0.465421950519122 + 29 0.144407575875210 -0.486180101162333 0.336986214087797 + 29 0.333727239614975 0.028958815446993 -0.700038873115145 + 29 -0.032442652242506 0.196885098503764 0.378757577428173 + 29 0.158280380723430 0.630200349779482 -0.469949320938132 + 29 -0.528832383184649 -0.781324259445196 0.369089404389128 + 29 0.405807818464829 0.406904619305711 0.015451335425170 + 29 0.521313949570871 -0.183762183715221 0.039672781873753 + 29 0.611128865660711 0.458541818962745 0.424011732027593 + 29 0.218554265929521 0.051736440557834 0.552082179872034 + 29 -0.419628721265685 0.117008249179576 0.062039705147022 + 29 0.068454876771760 0.257275899677441 0.673241890715970 + 29 0.485563785704290 -0.445917335845902 0.025512265523262 + 29 -0.434476040529343 0.571682654826996 -0.354865923146672 + 29 -0.624552501057263 -0.393624982841396 0.292245588585385 + 29 0.506026183414139 0.011673267172847 0.001919548029228 + 29 -0.519967275622419 0.176970917837969 -0.527566247977999 + 29 -0.076688920861509 -0.148600140735222 0.570706607361216 + 29 -0.300504438586424 0.201948298680474 -0.659573699069226 + 29 -0.733560996289144 -0.001188143562284 0.058963027286922 + 29 0.344488532529377 0.308672973498274 -0.225296010049551 + 29 -0.128562905499812 -0.165562599118033 0.074446302154556 + 29 -0.701540143828440 -0.659004558349098 -0.220458923241089 + 29 -0.024532247218280 0.564277198539221 0.701039612242635 + 29 0.365652119725198 -0.648096434294200 0.117824885541225 + 29 0.562823603059863 -0.103361091181906 0.065086250573887 + 29 -0.613845072800601 -0.363075091818915 -0.448542481303449 + 29 -0.556320045137710 0.368050274848418 -0.506291773422240 + 29 -0.558988672471143 0.311421986073313 0.695960932458529 + 29 0.371686563205907 -0.040830469006914 -0.194605963815207 + 29 0.391740017830772 0.554768060104908 0.163444838804741 + 29 -0.313431825398369 0.408679319719204 -0.716007807318190 + 29 0.597782928646552 -0.060377653835163 -0.611598424063997 + 29 0.250799490005743 -0.004322790842096 0.593532666456947 + 29 -0.136583221558963 0.647441635062464 -0.124472539358990 + 29 -0.552900248704976 0.584897059227236 0.342628269599771 + 29 0.630337806636110 -0.429594417372465 -0.206065675501035 + 29 0.761052574057906 -0.575404156429257 -0.116491500430628 + 29 -0.331058397238710 0.281312626530681 0.439453862120299 + 29 0.144153787605288 0.758156949630477 0.661434377630947 + Velocity (bohr/fs) + 29 0.000210927837216 -0.000224632729697 -0.004233425923948 + 29 -0.009134554047378 0.001036298835234 -0.005831801834676 + 29 -0.002607474382839 -0.009679106412489 -0.005401059237829 + 29 0.003695123132041 0.004565757514873 0.003481892577622 + 29 -0.015208879109874 -0.003067893131141 -0.005906821554557 + 29 0.001045804775881 -0.007512754454414 0.002876840604336 + 29 0.003586581850956 -0.005776764132173 -0.003747358766453 + 29 0.000395512064386 -0.006457739614697 -0.006165497874523 + 29 -0.001623469533020 -0.012950741548641 0.009970737853122 + 29 -0.009803281565507 -0.009782629469575 0.008758164118592 + 29 -0.002783836777670 0.001541062563462 0.016629301392004 + 29 0.002762277110984 0.006000180488756 0.006788097733092 + 29 -0.000483493530940 -0.001191118491220 -0.002192893433960 + 29 -0.001756905916321 0.002290531544787 0.014966579780896 + 29 0.015021468256640 -0.001400386150083 -0.004639137429494 + 29 -0.004448921353087 -0.004902266205717 0.007971651182490 + 29 -0.004580352473517 0.007162618334121 -0.000595655845877 + 29 -0.000957656666487 -0.001580224244722 -0.000813568168875 + 29 0.005513325521067 0.002016020547650 0.011930380860284 + 29 0.000327248133968 -0.007077805855676 0.007233788944968 + 29 0.000367320905007 -0.005192058299593 0.010433944556952 + 29 0.008604159672874 -0.004458638655909 0.004328695113625 + 29 -0.005653249005490 -0.010509763721173 0.008390213094880 + 29 0.000588255986682 0.013270104036289 -0.010427951672454 + 29 0.000232862072424 0.006280075275662 0.008519502507038 + 29 0.001862027606776 -0.003280641378792 -0.012195730577665 + 29 0.002169802091982 0.005274180311823 -0.003146591104657 + 29 -0.003057233021901 -0.004992108051290 0.010949705925346 + 29 0.009034010057471 0.009628094032832 -0.004225295453245 + 29 0.005573515280458 0.005619188943573 -0.001913558387499 + 29 0.009213095275520 -0.002261855559483 -0.013731039874754 + 29 0.008376473992669 -0.004472108167253 -0.005530724937693 + 29 -0.001189143597013 -0.010293219451551 0.007068746247931 + 29 0.000551975069009 -0.004216998495111 0.007475591330158 + 29 0.002726348294405 -0.003853513308453 -0.011680486353260 + 29 -0.000724681589961 0.002110281834778 0.002324126662928 + 29 0.010149261839301 -0.000562662977849 0.002143317280972 + 29 -0.002601974566948 -0.003006676824674 0.000061413197106 + 29 -0.000630724620522 0.000405113731752 0.015135057555415 + 29 -0.002652297856812 -0.004172363584349 0.023810862070003 + 29 0.000677840101000 0.005720691668281 0.013581313941186 + 29 0.004163786435365 -0.003517136089694 0.005325975214976 + 29 0.001003687369962 -0.000888355865062 0.012206655725104 + 29 -0.001836056995902 0.006870343250190 0.003901010560764 + 29 0.002035169608708 -0.008292636564459 0.016737833452826 + 29 0.003481202972255 -0.000770291757883 0.003198576498691 + 29 -0.000256789942875 -0.001972610785019 0.010465704757743 + 29 0.010273378711979 -0.000464514607727 0.009687817157483 + 29 -0.001037901421751 0.001365904201643 -0.007728216240821 + 29 0.004729518638304 -0.008198728248267 -0.001972739341160 + 29 -0.012012572856454 0.005342233533829 -0.006221348520752 + 29 -0.008758789182659 -0.002447883072440 -0.004255527375786 + 29 0.007685432259383 0.005220817428718 -0.004922724230112 + 29 -0.007775089002973 0.008781676696522 0.001482580906958 + 29 -0.004883227609160 -0.002699743429003 -0.003723488711733 + 29 0.010525093345214 0.009579892030724 -0.000829628288014 + 29 0.008840997509601 0.003122493284450 -0.004277897206624 + 29 0.008865279227351 0.001089861811916 0.010771164820948 + 29 -0.008468625395472 -0.006297500252793 0.006240438840795 + 29 -0.003545653031402 0.004889992872475 -0.004432565850222 + 29 0.000861847922413 0.009284219078598 0.003592718841662 + 29 0.001001635766247 -0.003979495242625 -0.012437304261471 + 29 -0.002334732151473 0.002608913735818 0.003341165579473 + 29 0.003662253039853 0.008115616152117 -0.001287783595742 + 29 0.003956658703410 -0.001063355241568 -0.003158331334784 + 29 -0.003268030820578 0.008216554606655 0.007110971986772 + 29 -0.003838887519982 0.002870043817867 -0.005484670739485 + 29 0.002266153719797 0.001151068225722 0.007895777020498 + 29 0.001198855203209 -0.002344646377546 -0.002179030451864 + 29 -0.002721197523363 -0.005894402035690 -0.001742044647903 + 29 0.000882895006047 0.003531233708261 0.006506377706162 + 29 -0.003251572888141 -0.005337337554326 -0.000744312782998 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459066E+06 + 29 0.1661409692E+03 -0.1678698302E+04 0.1899829111E+02 + 29 0.1662000999E+03 -0.1678599086E+04 0.1899971972E+02 + 29 0.1661730264E+03 -0.1678487965E+04 0.1900000101E+02 + 29 0.1661944704E+03 -0.1678343536E+04 0.1900150150E+02 + 29 0.1662147991E+03 -0.1678384395E+04 0.1900063428E+02 + 29 0.1662314272E+03 -0.1678248933E+04 0.1900271770E+02 + 29 0.1661542225E+03 -0.1678646499E+04 0.1900117920E+02 + 29 0.1661613624E+03 -0.1678812966E+04 0.1899573089E+02 + 29 0.1661994002E+03 -0.1678521082E+04 0.1899913308E+02 + 29 0.1661581727E+03 -0.1678965258E+04 0.1899536123E+02 + 29 0.1662158303E+03 -0.1678239381E+04 0.1900215192E+02 + 29 0.1662009676E+03 -0.1678541580E+04 0.1900026904E+02 + 29 0.1661794696E+03 -0.1678347428E+04 0.1900079621E+02 + 29 0.1662082921E+03 -0.1678282316E+04 0.1900207314E+02 + 29 0.1661979925E+03 -0.1678550127E+04 0.1899839020E+02 + 29 0.1662397070E+03 -0.1678269297E+04 0.1900226724E+02 + 29 0.1662186459E+03 -0.1678408954E+04 0.1900062734E+02 + 29 0.1661275152E+03 -0.1678649906E+04 0.1900144803E+02 + 29 0.1661589942E+03 -0.1678681177E+04 0.1899754541E+02 + 29 0.1662133231E+03 -0.1678424824E+04 0.1899889302E+02 + 29 0.1661932273E+03 -0.1678416251E+04 0.1899978497E+02 + 29 0.1662004686E+03 -0.1678699831E+04 0.1899723409E+02 + 29 0.1661530480E+03 -0.1678827745E+04 0.1899805210E+02 + 29 0.1661631056E+03 -0.1678435154E+04 0.1900076932E+02 + 29 0.1661510710E+03 -0.1678980311E+04 0.1899450771E+02 + 29 0.1662330375E+03 -0.1678229023E+04 0.1900264905E+02 + 29 0.1662437385E+03 -0.1678194449E+04 0.1900132898E+02 + 29 0.1661968117E+03 -0.1678603112E+04 0.1899776710E+02 + 29 0.1662023167E+03 -0.1678161231E+04 0.1900425162E+02 + 29 0.1661416056E+03 -0.1678673916E+04 0.1899709390E+02 + 29 0.1662294858E+03 -0.1678228253E+04 0.1900066245E+02 + 29 0.1661386877E+03 -0.1678603581E+04 0.1899961466E+02 + 29 0.1661650013E+03 -0.1678490842E+04 0.1900088838E+02 + 29 0.1662117678E+03 -0.1678275865E+04 0.1900385098E+02 + 29 0.1661932864E+03 -0.1678451293E+04 0.1899888046E+02 + 29 0.1661863613E+03 -0.1678472339E+04 0.1899870559E+02 + 29 0.1662461080E+03 -0.1678476627E+04 0.1899837759E+02 + 29 0.1662760893E+03 -0.1678291345E+04 0.1900194664E+02 + 29 0.1661877772E+03 -0.1678371540E+04 0.1899907393E+02 + 29 0.1661663551E+03 -0.1678392351E+04 0.1900049971E+02 + 29 0.1661752845E+03 -0.1678524595E+04 0.1900182732E+02 + 29 0.1662049743E+03 -0.1678396247E+04 0.1899983084E+02 + 29 0.1661793010E+03 -0.1678462370E+04 0.1899847784E+02 + 29 0.1662277562E+03 -0.1678270814E+04 0.1900174598E+02 + 29 0.1661810246E+03 -0.1678571999E+04 0.1899885459E+02 + 29 0.1662099322E+03 -0.1678405592E+04 0.1900089958E+02 + 29 0.1661768824E+03 -0.1678429845E+04 0.1900050143E+02 + 29 0.1661457137E+03 -0.1678746710E+04 0.1899734629E+02 + 29 0.1662546297E+03 -0.1678044330E+04 0.1900223461E+02 + 29 0.1662012568E+03 -0.1678457595E+04 0.1899942576E+02 + 29 0.1662318216E+03 -0.1678425318E+04 0.1899878770E+02 + 29 0.1662431811E+03 -0.1678157812E+04 0.1900251448E+02 + 29 0.1662024770E+03 -0.1678319946E+04 0.1899996326E+02 + 29 0.1661293931E+03 -0.1678572002E+04 0.1899907774E+02 + 29 0.1661659631E+03 -0.1678455393E+04 0.1900002622E+02 + 29 0.1662148884E+03 -0.1678239608E+04 0.1900230224E+02 + 29 0.1662319332E+03 -0.1678191267E+04 0.1900147443E+02 + 29 0.1661464150E+03 -0.1678502136E+04 0.1899948436E+02 + 29 0.1661682812E+03 -0.1678716604E+04 0.1899838619E+02 + 29 0.1661483403E+03 -0.1678476639E+04 0.1900130303E+02 + 29 0.1661985748E+03 -0.1678451961E+04 0.1899963385E+02 + 29 0.1661594129E+03 -0.1678548666E+04 0.1899808475E+02 + 29 0.1661965837E+03 -0.1678301978E+04 0.1900302284E+02 + 29 0.1662071040E+03 -0.1678542715E+04 0.1899827547E+02 + 29 0.1661918606E+03 -0.1678470929E+04 0.1899987947E+02 + 29 0.1662133651E+03 -0.1678394757E+04 0.1899955635E+02 + 29 0.1662024492E+03 -0.1678142595E+04 0.1900376599E+02 + 29 0.1661927236E+03 -0.1678391045E+04 0.1899933598E+02 + 29 0.1661528283E+03 -0.1678705973E+04 0.1899795075E+02 + 29 0.1662260660E+03 -0.1678190579E+04 0.1900325103E+02 + 29 0.1662148850E+03 -0.1678508632E+04 0.1899852874E+02 + 29 0.1661888261E+03 -0.1678468730E+04 0.1899953799E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4200000000E+02, Etot,Ep,Ek (eV) = -0.3576709740E+06 -0.3576799005E+06 0.8926446363E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4200000000E+02 0.95914E+03 0.30000E+03 0.30035E+03 0.10000E+03 0.12615E+05 + TOTAL MOMENTUM + 0.23818E+01 -0.22329E+01 0.10126E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5987697192E-03 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729063E+03 -0.137682E+01 0.236027E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.137680E+01 0.728798E+03 -0.387135E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.236363E-01 -0.387153E+00 0.730197E+03 + Pressure Internal(Hartree/bohr^3) + -0.4644781879E-02 0.8771500654E-05 -0.1504771797E-06 + 0.8771500654E-05 -0.4643094641E-02 0.2466455168E-05 + -0.1504771797E-06 0.2466455168E-05 -0.4652007036E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997817819170261 0.998715672787635 0.003241611530418 1 1 1 + 29 0.160204767941732 0.173416895618328 0.989929574551550 1 1 1 + 29 0.159479292794791 0.992025458594679 0.246956779030808 1 1 1 + 29 0.006631608718124 0.164655700320916 0.259736443352276 1 1 1 + 29 0.987729203017083 0.000380929413920 0.485339630656154 1 1 1 + 29 0.163093687268988 0.159554951459095 0.498269459951560 1 1 1 + 29 0.173062245403369 0.994538176850094 0.739211855865090 1 1 1 + 29 0.003529462684253 0.165200554461038 0.737068154090061 1 1 1 + 29 0.997072087942969 0.322840092007302 0.008573703778751 1 1 1 + 29 0.155462762388319 0.489688541289864 0.014986097691766 1 1 1 + 29 0.171687571321924 0.334504960369098 0.271087019244650 1 1 1 + 29 0.004591312214782 0.507809757895336 0.257619429526655 1 1 1 + 29 0.000901120448902 0.334198263828116 0.506814943490626 1 1 1 + 29 0.162819156728407 0.498097743768472 0.517033861113701 1 1 1 + 29 0.179804681834536 0.333865412278932 0.741594309374111 1 1 1 + 29 0.992150558876510 0.491128041667770 0.755662750598565 1 1 1 + 29 0.996835777571422 0.675882304477177 0.994711913088511 1 1 1 + 29 0.162653049718400 0.828102070907073 0.996058128989137 1 1 1 + 29 0.171972624891739 0.666692481070606 0.266851225565680 1 1 1 + 29 0.996413385175820 0.828886960223654 0.260068389357343 1 1 1 + 29 0.997517584934583 0.662128887652681 0.512165417474541 1 1 1 + 29 0.177179910363209 0.832569106402067 0.499969815766411 1 1 1 + 29 0.157170547816103 0.659284678526792 0.763081226766749 1 1 1 + 29 0.998488763355479 0.843101867716857 0.734686126577615 1 1 1 + 29 0.336368993402717 0.009403839778453 0.009917107474575 1 1 1 + 29 0.506240525340489 0.160311612655477 0.980792332957887 1 1 1 + 29 0.505959470091767 0.996255194593765 0.240427242607419 1 1 1 + 29 0.326261276704492 0.167333396315128 0.263671466081137 1 1 1 + 29 0.339580855446298 0.004416010776729 0.498109387151670 1 1 1 + 29 0.508990775665737 0.172830885443823 0.494360867027088 1 1 1 + 29 0.509446869962186 0.995035377638125 0.731852211809600 1 1 1 + 29 0.338931811838504 0.158838014552686 0.749497066162291 1 1 1 + 29 0.327851057802173 0.321385509634025 0.013950437163857 1 1 1 + 29 0.501351777994929 0.495036968072712 0.011095733910486 1 1 1 + 29 0.504634451480027 0.330775418633710 0.232138614525127 1 1 1 + 29 0.332002877412552 0.502170630621496 0.257389182360118 1 1 1 + 29 0.341117197515535 0.338659328469544 0.496259848745307 1 1 1 + 29 0.494254908109041 0.491650044313179 0.507477593450399 1 1 1 + 29 0.503737055440667 0.337875840578130 0.761850296716339 1 1 1 + 29 0.336801216243243 0.496364731425037 0.772882226849338 1 1 1 + 29 0.339176455558704 0.673896917791761 0.018394727382193 1 1 1 + 29 0.504978973105990 0.831855787443874 0.013456742124950 1 1 1 + 29 0.496252338655922 0.667732861927786 0.262515137592114 1 1 1 + 29 0.334480679122925 0.839304652131677 0.262409519393023 1 1 1 + 29 0.338559343315294 0.658161168825903 0.516996479567611 1 1 1 + 29 0.497887330796570 0.837463273034273 0.497181691444181 1 1 1 + 29 0.494426778979066 0.660989603040849 0.764836666303554 1 1 1 + 29 0.343757933044701 0.834220637453684 0.758806726897295 1 1 1 + 29 0.661266715246943 0.001968566108326 0.985764412295414 1 1 1 + 29 0.835093666119143 0.161283704513520 0.005008418294777 1 1 1 + 29 0.825150415289565 0.005638092006804 0.236730946222072 1 1 1 + 29 0.656221532349298 0.165885333895449 0.244262384092826 1 1 1 + 29 0.673423218085829 0.005697261752649 0.492946004643075 1 1 1 + 29 0.828462006204003 0.170545610239708 0.501765474405039 1 1 1 + 29 0.824187425708884 0.992853034348591 0.743623630640141 1 1 1 + 29 0.672128321408439 0.176711746022443 0.757279841319102 1 1 1 + 29 0.675436667122157 0.330007402084574 0.999200135170450 1 1 1 + 29 0.843660333289030 0.498937732922243 0.012088315511939 1 1 1 + 29 0.822519009894195 0.326021425454635 0.248510069196986 1 1 1 + 29 0.660712399979205 0.505411093920090 0.240304104127145 1 1 1 + 29 0.661387383637694 0.341931364960404 0.512215030330627 1 1 1 + 29 0.836851888480141 0.497496214939125 0.487427886847717 1 1 1 + 29 0.836492211943222 0.339966732036567 0.754820102567818 1 1 1 + 29 0.666019558624444 0.507931187239028 0.739865130491213 1 1 1 + 29 0.673811314050566 0.665492369164864 0.990359718618949 1 1 1 + 29 0.833156434642376 0.838352171902712 0.012466520055549 1 1 1 + 29 0.830125571170322 0.673355562136238 0.244448052203366 1 1 1 + 29 0.662662221491958 0.838826857157550 0.260973625230284 1 1 1 + 29 0.673336078278811 0.661334845281078 0.495815220423072 1 1 1 + 29 0.837452911389024 0.824214238078710 0.497915011561054 1 1 1 + 29 0.831906972659763 0.671688165776481 0.760507500865227 1 1 1 + 29 0.666203404530719 0.835780304409415 0.757290562149837 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002182180829739 -0.001284327212364 0.003241611530418 1 1 1 + 29 0.160204767941731 0.173416895618328 -0.010070425448450 1 1 1 + 29 0.159479292794790 -0.007974541405321 0.246956779030808 1 1 1 + 29 0.006631608718123 0.164655700320916 0.259736443352276 1 1 1 + 29 -0.012270796982918 0.000380929413920 0.485339630656154 1 1 1 + 29 0.163093687268988 0.159554951459095 0.498269459951560 1 1 1 + 29 0.173062245403368 -0.005461823149905 0.739211855865091 1 1 1 + 29 0.003529462684253 0.165200554461038 0.737068154090061 1 1 1 + 29 -0.002927912057030 0.322840092007302 0.008573703778751 1 1 1 + 29 0.155462762388319 0.489688541289864 0.014986097691766 1 1 1 + 29 0.171687571321923 0.334504960369098 0.271087019244650 1 1 1 + 29 0.004591312214782 0.507809757895337 0.257619429526655 1 1 1 + 29 0.000901120448903 0.334198263828117 0.506814943490626 1 1 1 + 29 0.162819156728407 0.498097743768473 0.517033861113701 1 1 1 + 29 0.179804681834536 0.333865412278933 0.741594309374111 1 1 1 + 29 -0.007849441123490 0.491128041667770 0.755662750598566 1 1 1 + 29 -0.003164222428578 0.675882304477177 -0.005288086911488 1 1 1 + 29 0.162653049718401 0.828102070907073 -0.003941871010864 1 1 1 + 29 0.171972624891738 0.666692481070607 0.266851225565681 1 1 1 + 29 -0.003586614824181 0.828886960223654 0.260068389357343 1 1 1 + 29 -0.002482415065416 0.662128887652681 0.512165417474541 1 1 1 + 29 0.177179910363209 0.832569106402067 0.499969815766411 1 1 1 + 29 0.157170547816103 0.659284678526792 0.763081226766749 1 1 1 + 29 -0.001511236644521 0.843101867716857 0.734686126577616 1 1 1 + 29 0.336368993402716 0.009403839778452 0.009917107474575 1 1 1 + 29 0.506240525340489 0.160311612655476 -0.019207667042112 1 1 1 + 29 0.505959470091767 -0.003744805406235 0.240427242607420 1 1 1 + 29 0.326261276704493 0.167333396315127 0.263671466081137 1 1 1 + 29 0.339580855446298 0.004416010776730 0.498109387151670 1 1 1 + 29 0.508990775665736 0.172830885443823 0.494360867027089 1 1 1 + 29 0.509446869962186 -0.004964622361875 0.731852211809600 1 1 1 + 29 0.338931811838504 0.158838014552686 0.749497066162292 1 1 1 + 29 0.327851057802173 0.321385509634025 0.013950437163857 1 1 1 + 29 0.501351777994930 0.495036968072713 0.011095733910486 1 1 1 + 29 0.504634451480028 0.330775418633711 0.232138614525128 1 1 1 + 29 0.332002877412552 0.502170630621496 0.257389182360118 1 1 1 + 29 0.341117197515534 0.338659328469543 0.496259848745307 1 1 1 + 29 0.494254908109043 0.491650044313179 0.507477593450399 1 1 1 + 29 0.503737055440666 0.337875840578130 0.761850296716339 1 1 1 + 29 0.336801216243243 0.496364731425036 0.772882226849338 1 1 1 + 29 0.339176455558704 0.673896917791761 0.018394727382193 1 1 1 + 29 0.504978973105990 0.831855787443874 0.013456742124950 1 1 1 + 29 0.496252338655922 0.667732861927786 0.262515137592114 1 1 1 + 29 0.334480679122925 0.839304652131678 0.262409519393023 1 1 1 + 29 0.338559343315293 0.658161168825903 0.516996479567612 1 1 1 + 29 0.497887330796570 0.837463273034273 0.497181691444181 1 1 1 + 29 0.494426778979066 0.660989603040850 0.764836666303553 1 1 1 + 29 0.343757933044701 0.834220637453685 0.758806726897295 1 1 1 + 29 0.661266715246942 0.001968566108326 -0.014235587704585 1 1 1 + 29 0.835093666119143 0.161283704513519 0.005008418294777 1 1 1 + 29 0.825150415289565 0.005638092006804 0.236730946222072 1 1 1 + 29 0.656221532349298 0.165885333895449 0.244262384092825 1 1 1 + 29 0.673423218085830 0.005697261752649 0.492946004643075 1 1 1 + 29 0.828462006204003 0.170545610239708 0.501765474405040 1 1 1 + 29 0.824187425708884 -0.007146965651408 0.743623630640142 1 1 1 + 29 0.672128321408440 0.176711746022444 0.757279841319102 1 1 1 + 29 0.675436667122157 0.330007402084574 -0.000799864829549 1 1 1 + 29 0.843660333289030 0.498937732922243 0.012088315511940 1 1 1 + 29 0.822519009894196 0.326021425454635 0.248510069196987 1 1 1 + 29 0.660712399979205 0.505411093920090 0.240304104127145 1 1 1 + 29 0.661387383637694 0.341931364960404 0.512215030330628 1 1 1 + 29 0.836851888480140 0.497496214939124 0.487427886847718 1 1 1 + 29 0.836492211943222 0.339966732036568 0.754820102567819 1 1 1 + 29 0.666019558624444 0.507931187239028 0.739865130491213 1 1 1 + 29 0.673811314050565 0.665492369164864 -0.009640281381052 1 1 1 + 29 0.833156434642376 0.838352171902710 0.012466520055549 1 1 1 + 29 0.830125571170322 0.673355562136238 0.244448052203367 1 1 1 + 29 0.662662221491958 0.838826857157550 0.260973625230285 1 1 1 + 29 0.673336078278811 0.661334845281078 0.495815220423072 1 1 1 + 29 0.837452911389024 0.824214238078709 0.497915011561054 1 1 1 + 29 0.831906972659763 0.671688165776481 0.760507500865227 1 1 1 + 29 0.666203404530719 0.835780304409414 0.757290562149838 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.268143522339068 -0.055438439366735 0.424923913297575 + 29 -0.338852819292026 0.848610326930858 -0.349293178320599 + 29 -0.516836020269480 -0.346930432485920 -0.044617271778912 + 29 0.609326658890629 -0.300389424831959 0.461598574993719 + 29 -0.353708080435872 0.046934531877370 -0.525403467947387 + 29 -0.391031167764537 -0.158649695188158 -0.386547391364718 + 29 0.295669424450081 -0.270240666649061 -0.637622886005218 + 29 0.469282743209862 0.231410763817997 -0.537078918500854 + 29 -0.015706200552392 -0.465612633696821 0.027482393298578 + 29 -0.620086287923092 -0.420652973236641 0.518615960135296 + 29 0.611174153522413 0.017264205702408 0.480701577074901 + 29 0.229783444690907 0.396325680848157 0.037550643901893 + 29 0.149356775703718 0.173788325763090 0.443656943772031 + 29 -0.448394206273191 -0.336842266631333 0.336803592222115 + 29 0.630727934116099 0.377896658199455 -0.387977336158601 + 29 -0.614667095405461 -0.600186023294240 -0.122819610383961 + 29 -0.038676131132251 0.506813957197930 -0.409884184939509 + 29 -0.370689808435232 -0.471309689730728 -0.190857747128305 + 29 0.232106456930187 -0.085181452752229 0.410561994866152 + 29 -0.489508066166577 -0.033644904181570 0.338662624402737 + 29 -0.220805250566316 -0.220748039419738 0.143540340908475 + 29 0.506663558466768 0.168597978032880 -0.486041076952557 + 29 -0.727975371069095 -0.178857043933511 0.246184551536541 + 29 -0.258664246899629 0.440338120541577 -0.607217746321958 + 29 0.399616313960440 0.643471150484645 0.258629880033657 + 29 0.496187742864457 -0.494141441106452 -0.633066532535739 + 29 0.509310408128525 -0.708581277619029 -0.605377112620422 + 29 -0.540373324543158 0.274275255972994 0.398034185616770 + 29 0.136176499830624 0.136575515165632 0.046030656589681 + 29 0.542589347210915 0.218367680521378 -0.437611426888544 + 29 0.391630933393679 -0.595890148660259 -0.506645498044192 + 29 0.154285615065460 -0.570865157934866 0.272198938617593 + 29 -0.381424930001048 -0.573351284781986 0.459797583076266 + 29 0.151852746641301 -0.518299890699682 0.350674241440514 + 29 0.330741992244190 0.030651036363814 -0.738737119598051 + 29 -0.024765181622144 0.214159945046421 0.373248881756282 + 29 0.174762102793473 0.619947681493257 -0.464606414821008 + 29 -0.540116012664944 -0.787564719131572 0.337961362277153 + 29 0.391614889216495 0.383694795884210 0.073739763857406 + 29 0.509214600515884 -0.217357919152587 0.095089919391882 + 29 0.610200128289670 0.472336647611323 0.444077059402818 + 29 0.214813845725972 0.039064577772724 0.539784578090389 + 29 -0.397675225655270 0.102355452503389 0.079826583700698 + 29 0.037545112404778 0.272668727167468 0.676238167823597 + 29 0.493021790793548 -0.463160721633118 0.044767484000744 + 29 -0.416898448070099 0.577093526731417 -0.330968280064758 + 29 -0.623219301611500 -0.379662325108598 0.298433283512988 + 29 0.530139216332715 -0.004903188779002 0.022267609819911 + 29 -0.505896358578204 0.186769580709090 -0.532665904057110 + 29 -0.058911091224118 -0.183557255742593 0.573039415847850 + 29 -0.347575562811835 0.207102613665158 -0.673823547731671 + 29 -0.765399438151105 -0.017554121029311 0.076547690971381 + 29 0.366911672636001 0.317849208929330 -0.235459198484233 + 29 -0.162232513644992 -0.140666280032491 0.079215146869289 + 29 -0.704825911975880 -0.662560345123982 -0.230020739337297 + 29 0.013316036554747 0.599935419680897 0.699274494983059 + 29 0.377245489006769 -0.643548475057903 0.087234031644445 + 29 0.576326935958783 -0.083080072113049 0.077989930417928 + 29 -0.622566854944295 -0.366139968725421 -0.414703551239482 + 29 -0.576651665163325 0.387327270640057 -0.524104908031384 + 29 -0.533131318749570 0.318549848915465 0.692626113984914 + 29 0.375597366610065 -0.059755151951923 -0.237610497096955 + 29 0.357651233018027 0.543722260635573 0.175609037792421 + 29 -0.304371312741110 0.433213922070342 -0.716691275350695 + 29 0.606352019351314 -0.064737146160492 -0.629191849297528 + 29 0.245318522332886 0.014256730666906 0.617193148748698 + 29 -0.145880132142784 0.659275402118071 -0.149942546351355 + 29 -0.525405499347819 0.585392929546884 0.366916511707800 + 29 0.621947819616600 -0.427366397169799 -0.218396510691201 + 29 0.759562038695606 -0.577349768139059 -0.132233871260673 + 29 -0.343622540208213 0.276388724824964 0.456518018458834 + 29 0.128631131652664 0.755309765016991 0.660551495004673 + Velocity (bohr/fs) + 29 0.000294795315665 -0.000213155976984 -0.004474156102627 + 29 -0.009287885550307 0.000819380418713 -0.005886976722558 + 29 -0.002524324857135 -0.009843492988147 -0.005538408707276 + 29 0.003618962334000 0.004782184341059 0.003440137938936 + 29 -0.015518648509450 -0.003169427562590 -0.005909365584362 + 29 0.001189971210074 -0.007667993094073 0.003066816577842 + 29 0.003593683028166 -0.005855691056112 -0.003664222733822 + 29 0.000271571848740 -0.006700702262685 -0.006175530635150 + 29 -0.001658945136862 -0.013169724352705 0.010234415534142 + 29 -0.009888346228969 -0.009923285186538 0.008844286894051 + 29 -0.003041606382053 0.001578115781213 0.016939965311247 + 29 0.002768425570763 0.006046360667944 0.006960293470743 + 29 -0.000539608906300 -0.001274666558157 -0.002386460171690 + 29 -0.001675518052641 0.002452684026361 0.015276123187425 + 29 0.015248115361998 -0.001545080604159 -0.004653676020264 + 29 -0.004390088947367 -0.004858645993622 0.008224000341287 + 29 -0.004693669953218 0.007208542378115 -0.000493037920248 + 29 -0.000875262169565 -0.001484783630046 -0.000778957093537 + 29 0.005595314084601 0.002096885995844 0.012133172890816 + 29 0.000477785792485 -0.007260185965494 0.007331714509431 + 29 0.000443754396525 -0.005270478048543 0.010674414219535 + 29 0.008688271726898 -0.004629876701456 0.004584850267368 + 29 -0.005595055033193 -0.010744178640086 0.008542287550646 + 29 0.000678853794754 0.013506778838307 -0.010536389858015 + 29 0.000123733317367 0.006262566376263 0.008677102003438 + 29 0.001765578627577 -0.003224669021776 -0.012341981350072 + 29 0.002079677530835 0.005626590446917 -0.003057098627428 + 29 -0.002982280375642 -0.005210662505417 0.011132568132615 + 29 0.009240332612204 0.009854789548189 -0.004354947706100 + 29 0.005564055113072 0.005705783390238 -0.001840051281560 + 29 0.009347635357534 -0.002151557272683 -0.013957421537054 + 29 0.008560476127461 -0.004426839378627 -0.005762003541188 + 29 -0.001106068040390 -0.010403548089704 0.007124118001982 + 29 0.000523729478516 -0.004184239104851 0.007576431157859 + 29 0.002702979466408 -0.003965698188887 -0.011785078468297 + 29 -0.000735831461588 0.002107208917214 0.002277225733545 + 29 0.010373483466788 -0.000759537781034 0.002336769546903 + 29 -0.002516457168064 -0.002859344397585 -0.000039735595088 + 29 -0.000763605766605 0.000301050687062 0.015528667921626 + 29 -0.002873376579258 -0.004226128025011 0.024430907677820 + 29 0.000518479348688 0.005739027443025 0.013819941169025 + 29 0.004212631907082 -0.003624819664049 0.005310301406051 + 29 0.001149478080117 -0.000944113480458 0.012513941012780 + 29 -0.001900790990105 0.006977854507470 0.003809602908867 + 29 0.001947563853047 -0.008383232896830 0.017177249236172 + 29 0.003698501517837 -0.000958005642885 0.003384214752496 + 29 -0.000082273848270 -0.001913172935660 0.010660969176860 + 29 0.010398707048905 -0.000477977318894 0.009944547517766 + 29 -0.000916631943747 0.001349712465931 -0.007781673979952 + 29 0.004876284188583 -0.008370680748282 -0.002192023624225 + 29 -0.012241045704322 0.005426271501618 -0.006194611143412 + 29 -0.008776144553707 -0.002510916392649 -0.004389546963935 + 29 0.007788457574320 0.005269975472225 -0.004987975464561 + 29 -0.007941674789607 0.009062104509294 0.001500067019922 + 29 -0.004809934878718 -0.002580124353924 -0.003758018465046 + 29 0.010809463042825 0.009667974146572 -0.001055507406154 + 29 0.008970485718029 0.003394166889134 -0.004422629379014 + 29 0.008937808261180 0.001146245917819 0.011039712148066 + 29 -0.008516358095575 -0.006360650991100 0.006533585637663 + 29 -0.003476177580580 0.004911529507494 -0.004401829271351 + 29 0.001043784031026 0.009442032039609 0.003487343660706 + 29 0.000919894950315 -0.004071773495942 -0.012708571341205 + 29 -0.002506405275944 0.002519287627060 0.003381625128535 + 29 0.003850456106385 0.008211225170762 -0.001114076721752 + 29 0.003887877762284 -0.001073729975943 -0.003062775328184 + 29 -0.003427951892117 0.008435834252428 0.007125968126976 + 29 -0.003900945265155 0.002757158317472 -0.005592109831035 + 29 0.002483805684961 0.001011840545628 0.008004722655605 + 29 0.001048989842866 -0.002283037296266 -0.002175853623711 + 29 -0.003015381039884 -0.005885145635803 -0.001752679415372 + 29 0.001004704783257 0.003545009825003 0.006550894707933 + 29 -0.003378581306403 -0.005700760044036 -0.000956511852123 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459048E+06 + 29 0.1661419649E+03 -0.1678696880E+04 0.1899817665E+02 + 29 0.1662031381E+03 -0.1678596525E+04 0.1899958786E+02 + 29 0.1661728410E+03 -0.1678498309E+04 0.1899997740E+02 + 29 0.1661951123E+03 -0.1678366937E+04 0.1900170983E+02 + 29 0.1662149762E+03 -0.1678377874E+04 0.1900056339E+02 + 29 0.1662333036E+03 -0.1678214359E+04 0.1900269957E+02 + 29 0.1661551746E+03 -0.1678640452E+04 0.1900124815E+02 + 29 0.1661633940E+03 -0.1678845215E+04 0.1899561710E+02 + 29 0.1662035619E+03 -0.1678504218E+04 0.1899902883E+02 + 29 0.1661608164E+03 -0.1679002589E+04 0.1899539321E+02 + 29 0.1662142492E+03 -0.1678201186E+04 0.1900192289E+02 + 29 0.1662062703E+03 -0.1678549935E+04 0.1900042122E+02 + 29 0.1661783774E+03 -0.1678347096E+04 0.1900076058E+02 + 29 0.1662115275E+03 -0.1678232536E+04 0.1900188877E+02 + 29 0.1662031826E+03 -0.1678610287E+04 0.1899854029E+02 + 29 0.1662412159E+03 -0.1678326512E+04 0.1900259505E+02 + 29 0.1662217777E+03 -0.1678425404E+04 0.1900070586E+02 + 29 0.1661279935E+03 -0.1678656955E+04 0.1900157271E+02 + 29 0.1661614082E+03 -0.1678690997E+04 0.1899750853E+02 + 29 0.1662145139E+03 -0.1678427562E+04 0.1899869926E+02 + 29 0.1661938653E+03 -0.1678395126E+04 0.1899957786E+02 + 29 0.1662036329E+03 -0.1678704285E+04 0.1899711244E+02 + 29 0.1661567499E+03 -0.1678826248E+04 0.1899809965E+02 + 29 0.1661656845E+03 -0.1678439512E+04 0.1900075754E+02 + 29 0.1661531404E+03 -0.1678996448E+04 0.1899430614E+02 + 29 0.1662356969E+03 -0.1678186765E+04 0.1900266129E+02 + 29 0.1662445281E+03 -0.1678220256E+04 0.1900139190E+02 + 29 0.1662027039E+03 -0.1678624158E+04 0.1899795995E+02 + 29 0.1662058316E+03 -0.1678114747E+04 0.1900424938E+02 + 29 0.1661438724E+03 -0.1678692423E+04 0.1899710906E+02 + 29 0.1662350725E+03 -0.1678287780E+04 0.1900108212E+02 + 29 0.1661392164E+03 -0.1678590042E+04 0.1899968260E+02 + 29 0.1661638623E+03 -0.1678489309E+04 0.1900091171E+02 + 29 0.1662194702E+03 -0.1678287315E+04 0.1900422897E+02 + 29 0.1661966975E+03 -0.1678442839E+04 0.1899870696E+02 + 29 0.1661859073E+03 -0.1678475344E+04 0.1899855448E+02 + 29 0.1662498231E+03 -0.1678473298E+04 0.1899826924E+02 + 29 0.1662774630E+03 -0.1678313873E+04 0.1900203719E+02 + 29 0.1661872840E+03 -0.1678382111E+04 0.1899892987E+02 + 29 0.1661690791E+03 -0.1678446587E+04 0.1900076063E+02 + 29 0.1661769156E+03 -0.1678516303E+04 0.1900188052E+02 + 29 0.1662040156E+03 -0.1678392835E+04 0.1899964412E+02 + 29 0.1661800457E+03 -0.1678459822E+04 0.1899841195E+02 + 29 0.1662311931E+03 -0.1678312928E+04 0.1900201869E+02 + 29 0.1661820329E+03 -0.1678566938E+04 0.1899871255E+02 + 29 0.1662102926E+03 -0.1678380749E+04 0.1900071124E+02 + 29 0.1661788233E+03 -0.1678442297E+04 0.1900065783E+02 + 29 0.1661462048E+03 -0.1678764666E+04 0.1899719534E+02 + 29 0.1662553427E+03 -0.1678031872E+04 0.1900226935E+02 + 29 0.1662043455E+03 -0.1678443570E+04 0.1899935314E+02 + 29 0.1662367455E+03 -0.1678344720E+04 0.1899845907E+02 + 29 0.1662480858E+03 -0.1678145674E+04 0.1900262656E+02 + 29 0.1662073399E+03 -0.1678289086E+04 0.1899977765E+02 + 29 0.1661327110E+03 -0.1678568594E+04 0.1899921310E+02 + 29 0.1661675800E+03 -0.1678450212E+04 0.1900004124E+02 + 29 0.1662185673E+03 -0.1678245031E+04 0.1900248966E+02 + 29 0.1662338559E+03 -0.1678203820E+04 0.1900152078E+02 + 29 0.1661460865E+03 -0.1678476493E+04 0.1899930393E+02 + 29 0.1661703832E+03 -0.1678717333E+04 0.1899834858E+02 + 29 0.1661509724E+03 -0.1678475356E+04 0.1900144083E+02 + 29 0.1661984551E+03 -0.1678421664E+04 0.1899945132E+02 + 29 0.1661609705E+03 -0.1678564249E+04 0.1899798282E+02 + 29 0.1661985669E+03 -0.1678317230E+04 0.1900331830E+02 + 29 0.1662088160E+03 -0.1678576498E+04 0.1899833131E+02 + 29 0.1661965351E+03 -0.1678460077E+04 0.1899992481E+02 + 29 0.1662142520E+03 -0.1678358127E+04 0.1899919919E+02 + 29 0.1662053785E+03 -0.1678112987E+04 0.1900383905E+02 + 29 0.1661947958E+03 -0.1678412955E+04 0.1899952304E+02 + 29 0.1661549662E+03 -0.1678686092E+04 0.1899790825E+02 + 29 0.1662281780E+03 -0.1678173810E+04 0.1900334170E+02 + 29 0.1662177788E+03 -0.1678523250E+04 0.1899849114E+02 + 29 0.1661897583E+03 -0.1678477424E+04 0.1899956976E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4300000000E+02, Etot,Ep,Ek (eV) = -0.3576709883E+06 -0.3576797427E+06 0.8754473505E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4300000000E+02 0.94066E+03 0.30000E+03 0.31524E+03 0.10000E+03 0.13555E+05 + TOTAL MOMENTUM + 0.23797E+01 -0.22312E+01 0.10118E+02 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2694493197E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.728558E+03 -0.145168E+01 0.327476E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.145165E+01 0.728311E+03 -0.371280E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.327491E-01 -0.371282E+00 0.729684E+03 + Pressure Internal(Hartree/bohr^3) + -0.4641566073E-02 0.9248393956E-05 -0.2086362996E-06 + 0.9248393956E-05 -0.4639990404E-02 0.2365390667E-05 + -0.2086362996E-06 0.2365390667E-05 -0.4648737912E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997834048236279 0.998705680437233 0.002910349685081 1 1 1 + 29 0.159754856558901 0.173450865643396 0.989503230955769 1 1 1 + 29 0.159359980958299 0.991548548011317 0.246552702359014 1 1 1 + 29 0.006803578266096 0.164890670911860 0.259982884245127 1 1 1 + 29 0.986975984586358 0.000226264191867 0.484913497727364 1 1 1 + 29 0.163154366235839 0.159182662456534 0.498497522622106 1 1 1 + 29 0.173235175841960 0.994254918830760 0.738950892175543 1 1 1 + 29 0.003539407627909 0.164872642485349 0.736622701938051 1 1 1 + 29 0.996991414339983 0.322202037897356 0.009320972500344 1 1 1 + 29 0.154985576501210 0.489208260359781 0.015626678483145 1 1 1 + 29 0.171535187443385 0.334581687049020 0.272319333569395 1 1 1 + 29 0.004724516651465 0.508101419589135 0.258127439610246 1 1 1 + 29 0.000873800132515 0.334134978693233 0.506635977749798 1 1 1 + 29 0.162740699783315 0.498219532637554 0.518146151075309 1 1 1 + 29 0.180542790631456 0.333787532826204 0.741258455785562 1 1 1 + 29 0.991941076160580 0.490895641080653 0.756264747200192 1 1 1 + 29 0.996607486682461 0.676229787220608 0.994680196403338 1 1 1 + 29 0.162613018719269 0.828033062029447 0.996003231904730 1 1 1 + 29 0.172243470180661 0.666795185492264 0.267733170510864 1 1 1 + 29 0.996440072003770 0.828533656090080 0.260600372985946 1 1 1 + 29 0.997540736848555 0.661873781081318 0.512943608664041 1 1 1 + 29 0.177599450494113 0.832342473503566 0.500309803736394 1 1 1 + 29 0.156903180345451 0.658762733977044 0.763702604175774 1 1 1 + 29 0.998523628144289 0.843756511525537 0.733922877527711 1 1 1 + 29 0.336372226096659 0.009704302654788 0.010548201738796 1 1 1 + 29 0.506323033852879 0.160158038533437 0.979897468267742 1 1 1 + 29 0.506057182141571 0.996534136566280 0.240210287336867 1 1 1 + 29 0.326119828922673 0.167077743204364 0.264480454743548 1 1 1 + 29 0.340029867540774 0.004894941443622 0.497790804337521 1 1 1 + 29 0.509257929080406 0.173107206112508 0.494231050510900 1 1 1 + 29 0.509899322077774 0.994934770391538 0.730838024657192 1 1 1 + 29 0.339347591351569 0.158626436157494 0.749073336421098 1 1 1 + 29 0.327799862586893 0.320882909082490 0.014465987468954 1 1 1 + 29 0.501376220157101 0.494836835914320 0.011645466573697 1 1 1 + 29 0.504763763465239 0.330582092312105 0.231285535592727 1 1 1 + 29 0.331967218706779 0.502271745883270 0.257551606259220 1 1 1 + 29 0.341621119450431 0.338618010023257 0.496435404509437 1 1 1 + 29 0.494136142078488 0.491516310384071 0.507471148442077 1 1 1 + 29 0.503697134523840 0.337887819113002 0.762983790903200 1 1 1 + 29 0.336657736927156 0.496160456433784 0.774665747351223 1 1 1 + 29 0.339197439064842 0.674173082528343 0.019399528353117 1 1 1 + 29 0.505182608673781 0.831679001617967 0.013838966606429 1 1 1 + 29 0.496311092214383 0.667686172462842 0.263428361986583 1 1 1 + 29 0.334387856558566 0.839642537627161 0.262680697375222 1 1 1 + 29 0.338650735835001 0.657756178745515 0.518250695479351 1 1 1 + 29 0.498070344963614 0.837412589543642 0.497432355373275 1 1 1 + 29 0.494427127749609 0.660899093035827 0.765612251799656 1 1 1 + 29 0.344260599830935 0.834197396316505 0.759532877327688 1 1 1 + 29 0.661225614563957 0.002032986019402 0.985201595668870 1 1 1 + 29 0.835331531474925 0.160877371758364 0.004842298650870 1 1 1 + 29 0.824556758901073 0.005900880392993 0.236285533751157 1 1 1 + 29 0.655799521280409 0.165763185938400 0.243940954144098 1 1 1 + 29 0.673799917816031 0.005951665293747 0.492584133948846 1 1 1 + 29 0.828076415139145 0.170987878023741 0.501874214092628 1 1 1 + 29 0.823958128378313 0.992732023663700 0.743351543214800 1 1 1 + 29 0.672654601847057 0.177178341571786 0.757195413492712 1 1 1 + 29 0.675870854230189 0.330177180351645 0.998876176752168 1 1 1 + 29 0.844091537938168 0.498994130652185 0.012893876428123 1 1 1 + 29 0.822108651152947 0.325714248256915 0.248991651704003 1 1 1 + 29 0.660547155085596 0.505647557190357 0.239988073207265 1 1 1 + 29 0.661441936945765 0.342388924482025 0.512462497610513 1 1 1 + 29 0.836894058605429 0.497298354986293 0.486502099911963 1 1 1 + 29 0.836367661668580 0.340085610697092 0.755065267288690 1 1 1 + 29 0.666209185958348 0.508328010569299 0.739791267021226 1 1 1 + 29 0.673996399388965 0.665440535611667 0.990142598333941 1 1 1 + 29 0.832987794082109 0.838762860444601 0.012980555645695 1 1 1 + 29 0.829936631657719 0.673485216555210 0.244041157059736 1 1 1 + 29 0.662786843556576 0.838872038548810 0.261554471517837 1 1 1 + 29 0.673382813227240 0.661226657865049 0.495658577894308 1 1 1 + 29 0.837300767613778 0.823931691873151 0.497788375951809 1 1 1 + 29 0.831958298664958 0.671858860779634 0.760981215352810 1 1 1 + 29 0.666037983530022 0.835497424157043 0.757213771200983 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002165951763722 -0.001294319562767 0.002910349685081 1 1 1 + 29 0.159754856558901 0.173450865643396 -0.010496769044232 1 1 1 + 29 0.159359980958298 -0.008451451988683 0.246552702359015 1 1 1 + 29 0.006803578266096 0.164890670911860 0.259982884245127 1 1 1 + 29 -0.013024015413643 0.000226264191867 0.484913497727364 1 1 1 + 29 0.163154366235838 0.159182662456534 0.498497522622105 1 1 1 + 29 0.173235175841959 -0.005745081169239 0.738950892175544 1 1 1 + 29 0.003539407627909 0.164872642485349 0.736622701938051 1 1 1 + 29 -0.003008585660017 0.322202037897355 0.009320972500345 1 1 1 + 29 0.154985576501210 0.489208260359781 0.015626678483145 1 1 1 + 29 0.171535187443385 0.334581687049020 0.272319333569395 1 1 1 + 29 0.004724516651465 0.508101419589135 0.258127439610246 1 1 1 + 29 0.000873800132515 0.334134978693233 0.506635977749798 1 1 1 + 29 0.162740699783316 0.498219532637555 0.518146151075309 1 1 1 + 29 0.180542790631456 0.333787532826205 0.741258455785563 1 1 1 + 29 -0.008058923839419 0.490895641080653 0.756264747200192 1 1 1 + 29 -0.003392513317539 0.676229787220608 -0.005319803596661 1 1 1 + 29 0.162613018719269 0.828033062029447 -0.003996768095270 1 1 1 + 29 0.172243470180660 0.666795185492264 0.267733170510864 1 1 1 + 29 -0.003559927996231 0.828533656090080 0.260600372985946 1 1 1 + 29 -0.002459263151444 0.661873781081319 0.512943608664041 1 1 1 + 29 0.177599450494113 0.832342473503567 0.500309803736393 1 1 1 + 29 0.156903180345451 0.658762733977044 0.763702604175774 1 1 1 + 29 -0.001476371855711 0.843756511525537 0.733922877527711 1 1 1 + 29 0.336372226096659 0.009704302654788 0.010548201738796 1 1 1 + 29 0.506323033852879 0.160158038533436 -0.020102531732258 1 1 1 + 29 0.506057182141571 -0.003465863433721 0.240210287336867 1 1 1 + 29 0.326119828922674 0.167077743204363 0.264480454743548 1 1 1 + 29 0.340029867540774 0.004894941443623 0.497790804337521 1 1 1 + 29 0.509257929080406 0.173107206112507 0.494231050510901 1 1 1 + 29 0.509899322077774 -0.005065229608463 0.730838024657192 1 1 1 + 29 0.339347591351569 0.158626436157495 0.749073336421099 1 1 1 + 29 0.327799862586893 0.320882909082489 0.014465987468954 1 1 1 + 29 0.501376220157102 0.494836835914321 0.011645466573697 1 1 1 + 29 0.504763763465240 0.330582092312105 0.231285535592727 1 1 1 + 29 0.331967218706779 0.502271745883270 0.257551606259219 1 1 1 + 29 0.341621119450430 0.338618010023256 0.496435404509437 1 1 1 + 29 0.494136142078489 0.491516310384070 0.507471148442077 1 1 1 + 29 0.503697134523840 0.337887819113002 0.762983790903200 1 1 1 + 29 0.336657736927156 0.496160456433783 0.774665747351222 1 1 1 + 29 0.339197439064842 0.674173082528344 0.019399528353118 1 1 1 + 29 0.505182608673780 0.831679001617967 0.013838966606429 1 1 1 + 29 0.496311092214384 0.667686172462842 0.263428361986583 1 1 1 + 29 0.334387856558565 0.839642537627162 0.262680697375221 1 1 1 + 29 0.338650735835001 0.657756178745514 0.518250695479351 1 1 1 + 29 0.498070344963614 0.837412589543643 0.497432355373275 1 1 1 + 29 0.494427127749609 0.660899093035828 0.765612251799656 1 1 1 + 29 0.344260599830935 0.834197396316505 0.759532877327688 1 1 1 + 29 0.661225614563956 0.002032986019402 -0.014798404331130 1 1 1 + 29 0.835331531474924 0.160877371758364 0.004842298650870 1 1 1 + 29 0.824556758901073 0.005900880392993 0.236285533751157 1 1 1 + 29 0.655799521280409 0.165763185938400 0.243940954144098 1 1 1 + 29 0.673799917816032 0.005951665293748 0.492584133948846 1 1 1 + 29 0.828076415139146 0.170987878023741 0.501874214092629 1 1 1 + 29 0.823958128378312 -0.007267976336300 0.743351543214800 1 1 1 + 29 0.672654601847057 0.177178341571787 0.757195413492711 1 1 1 + 29 0.675870854230189 0.330177180351645 -0.001123823247832 1 1 1 + 29 0.844091537938168 0.498994130652185 0.012893876428123 1 1 1 + 29 0.822108651152947 0.325714248256915 0.248991651704003 1 1 1 + 29 0.660547155085596 0.505647557190357 0.239988073207266 1 1 1 + 29 0.661441936945765 0.342388924482025 0.512462497610513 1 1 1 + 29 0.836894058605429 0.497298354986293 0.486502099911964 1 1 1 + 29 0.836367661668580 0.340085610697093 0.755065267288691 1 1 1 + 29 0.666209185958348 0.508328010569299 0.739791267021226 1 1 1 + 29 0.673996399388964 0.665440535611667 -0.009857401666059 1 1 1 + 29 0.832987794082109 0.838762860444600 0.012980555645695 1 1 1 + 29 0.829936631657719 0.673485216555210 0.244041157059736 1 1 1 + 29 0.662786843556575 0.838872038548810 0.261554471517837 1 1 1 + 29 0.673382813227240 0.661226657865049 0.495658577894307 1 1 1 + 29 0.837300767613777 0.823931691873150 0.497788375951809 1 1 1 + 29 0.831958298664958 0.671858860779634 0.760981215352810 1 1 1 + 29 0.666037983530021 0.835497424157043 0.757213771200983 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.265157162242463 -0.046974298660948 0.401253275209159 + 29 -0.381422995360677 0.862782311701561 -0.349109857210348 + 29 -0.495906192640679 -0.379475628481845 -0.076834699062790 + 29 0.618794228512543 -0.254051301410816 0.448852910000657 + 29 -0.367217199096128 0.013646218372897 -0.496121456793179 + 29 -0.372036810100817 -0.157275542774394 -0.380709533754981 + 29 0.273510116418059 -0.285402330895636 -0.649985967999934 + 29 0.481436372861882 0.216805435779487 -0.534530404618650 + 29 0.005027098103255 -0.512480663257993 0.058067930343548 + 29 -0.637129066266451 -0.427195544104280 0.532968952537912 + 29 0.569774799087105 0.010954580232929 0.508333795714986 + 29 0.216994079834808 0.389233177718550 0.033591587518273 + 29 0.152921353498709 0.164863686441843 0.400221777882697 + 29 -0.465896600519622 -0.319699517429862 0.359705348871847 + 29 0.669957924109541 0.403149386880039 -0.401776470097476 + 29 -0.617760813226482 -0.591998492007146 -0.106175373125533 + 29 -0.041507990003160 0.503773133918773 -0.417281267308866 + 29 -0.367942808720388 -0.468428525470685 -0.182625312976155 + 29 0.241349684385290 -0.074746216740899 0.420222659738042 + 29 -0.493654849423777 -0.038009927907509 0.350481911103556 + 29 -0.215573198497538 -0.232951245570201 0.147470391950290 + 29 0.503120644996951 0.153340299728936 -0.497972160205119 + 29 -0.739998685368367 -0.208113591628706 0.228142348029509 + 29 -0.258435236008888 0.486942852590016 -0.636553976812967 + 29 0.407776948645757 0.644008542258464 0.283888317140269 + 29 0.486744480724076 -0.489843119273017 -0.650241614766601 + 29 0.508886833507902 -0.675592822786484 -0.613681982393444 + 29 -0.538045373928261 0.236267865291007 0.430971245882963 + 29 0.152915427867789 0.197310277634930 0.017446825731944 + 29 0.529829745396715 0.213093947878761 -0.453601421835478 + 29 0.400583877415656 -0.618483097879547 -0.533561598467238 + 29 0.182735903572473 -0.567688300933139 0.251547835892717 + 29 -0.360208057338353 -0.570559618011485 0.454780972025709 + 29 0.147630273639660 -0.554956235385529 0.359940039726202 + 29 0.336426214869434 0.032048683483872 -0.775843062510279 + 29 -0.015967692681237 0.230496923194752 0.366538058814587 + 29 0.184869581727262 0.614575933914443 -0.460040782912714 + 29 -0.549761134589851 -0.784595906995287 0.301643128702076 + 29 0.373437684657608 0.358093720764075 0.128791575359072 + 29 0.480000189953983 -0.231354500701777 0.124628541088690 + 29 0.605838637772292 0.485213668899893 0.460371129928973 + 29 0.207618832410306 0.029247385246210 0.519894148164713 + 29 -0.373222982361552 0.086449975947654 0.101880938368625 + 29 0.001948403293204 0.289053407834505 0.677257572659451 + 29 0.491625611961197 -0.470471265742771 0.059070697090699 + 29 -0.394587431872878 0.577288239515440 -0.306282909984900 + 29 -0.619148824205201 -0.363543963620776 0.301940938324612 + 29 0.545307937998151 -0.020906307422140 0.036587741475456 + 29 -0.491736845504311 0.187937376788795 -0.536260705780367 + 29 -0.040014318879481 -0.216051548663803 0.571373796810438 + 29 -0.390550707501441 0.197230257424473 -0.688303106898616 + 29 -0.792923512748844 -0.038415770922562 0.102039979940961 + 29 0.390648514084406 0.325728906045922 -0.250102446137002 + 29 -0.190865434576470 -0.122247542776044 0.089934339836830 + 29 -0.704041074293939 -0.663757274107981 -0.234517404977653 + 29 0.055806768789735 0.626652852085673 0.689807335162745 + 29 0.389450400911559 -0.635820497198559 0.056318519022457 + 29 0.583716642929025 -0.060249188171081 0.086972202936755 + 29 -0.632560673813072 -0.365895291987292 -0.373402534873277 + 29 -0.591744756620073 0.405620843025072 -0.535451519591845 + 29 -0.504676074131057 0.325676228261252 0.684426285983340 + 29 0.379388331729703 -0.074032577980617 -0.279912883047720 + 29 0.323605528549984 0.531459149862583 0.183993251515414 + 29 -0.292410384681980 0.460890829356320 -0.717433968165377 + 29 0.612895169698249 -0.066839116395280 -0.643773770968765 + 29 0.240263433988822 0.028252158074326 0.640767419552953 + 29 -0.153316108714622 0.659773507093707 -0.169323648970479 + 29 -0.500954593684587 0.581863506237871 0.381416869215285 + 29 0.610999439394815 -0.424985099949464 -0.231026668792201 + 29 0.751709508909065 -0.569725476649251 -0.146510581510241 + 29 -0.350300178208700 0.270892511484758 0.474625798077568 + 29 0.115959502934297 0.746878051286396 0.658778226483643 + Velocity (bohr/fs) + 29 0.000371105229690 -0.000198340273765 -0.004589968854153 + 29 -0.009179023424030 0.000573440756724 -0.005783287358072 + 29 -0.002377565588554 -0.009733419076104 -0.005517674737560 + 29 0.003440658058198 0.004858840066892 0.003307501084629 + 29 -0.015405963560864 -0.003176218909004 -0.005759320439546 + 29 0.001298698674189 -0.007618092876610 0.003175021362021 + 29 0.003509899735995 -0.005772495168383 -0.003477359557731 + 29 0.000135056454815 -0.006760974782301 -0.006018143025276 + 29 -0.001656420503333 -0.013021562221971 0.010216019619902 + 29 -0.009702116409676 -0.009795746145393 0.008688173707653 + 29 -0.003209158271110 0.001573123977086 0.016787977029504 + 29 0.002702691256920 0.005930075945615 0.006945923834063 + 29 -0.000582638852736 -0.001322473275062 -0.002506061365068 + 29 -0.001543386844702 0.002545377577646 0.015167085221379 + 29 0.015052442664162 -0.001656173930759 -0.004537623303272 + 29 -0.004210705366345 -0.004684753675815 0.008251920161377 + 29 -0.004679360301405 0.007059288270528 -0.000374110116006 + 29 -0.000768803013719 -0.001349116907926 -0.000724925602541 + 29 0.005524061355314 0.002118567763555 0.012006758343583 + 29 0.000618505741583 -0.007245563298449 0.007228488199487 + 29 0.000506074486884 -0.005202253305863 0.010626287643529 + 29 0.008538247018101 -0.004673277925345 0.004723233720390 + 29 -0.005381167969463 -0.010682247664065 0.008469145906221 + 29 0.000752610226780 0.013365702490743 -0.010351700221391 + 29 0.000007862317310 0.006074166380728 0.008594099614395 + 29 0.001623548907843 -0.003081614977463 -0.012150540560535 + 29 0.001932402059699 0.005821741688937 -0.002880430326826 + 29 -0.002825827609459 -0.005280765921554 0.011007007715378 + 29 0.009193339660284 0.009801004419160 -0.004361444862846 + 29 0.005406917388908 0.005640487418945 -0.001711131443280 + 29 0.009228419921947 -0.001976103068371 -0.013799879491528 + 29 0.008507016034062 -0.004260897341649 -0.005833670607455 + 29 -0.000999040411046 -0.010233260083067 0.006988684044744 + 29 0.000480463904387 -0.004027807277500 0.007469979156166 + 29 0.002605675734487 -0.003972316799435 -0.011560801830522 + 29 -0.000729549061122 0.002042174547466 0.002169761821702 + 29 0.010315695357810 -0.000936139412169 0.002467984358753 + 29 -0.002358639860095 -0.002632152389968 -0.000131444355398 + 29 -0.000872873081245 0.000194482627338 0.015490325415012 + 29 -0.003013530514782 -0.004159243640204 0.024384771385418 + 29 0.000343763819291 0.005598259546283 0.013681952060077 + 29 0.004149524660774 -0.003632447233284 0.005155142809143 + 29 0.001259352800392 -0.000970626956248 0.012480389660228 + 29 -0.001905317383672 0.006893115028992 0.003613203163954 + 29 0.001805179206428 -0.008244312588120 0.017152074549621 + 29 0.003812671530577 -0.001122994470198 0.003473584027173 + 29 0.000095956748759 -0.001805436536945 0.010568481510222 + 29 0.010238241061136 -0.000473989589313 0.009930153728301 + 29 -0.000773001970025 0.001295163793923 -0.007623709704622 + 29 0.004887553246085 -0.008308357950122 -0.002354844082812 + 29 -0.012127855718946 0.005365033669780 -0.005995545903159 + 29 -0.008547395415205 -0.002501386138931 -0.004412532597650 + 29 0.007675145639387 0.005174518469188 -0.004915350102238 + 29 -0.007886279411482 0.009094387313015 0.001474909550475 + 29 -0.004604994959859 -0.002388358469309 -0.003689144549159 + 29 0.010793078957338 0.009486268798562 -0.001254098725306 + 29 0.008855155983006 0.003575623210289 -0.004440570447242 + 29 0.008766083872246 0.001166116173625 0.011009444890865 + 29 -0.008331248972815 -0.006251854531265 0.006642705448757 + 29 -0.003306524501082 0.004794864311938 -0.004247232017402 + 29 0.001192002330000 0.009343984751887 0.003287758303723 + 29 0.000811063706801 -0.004050148236520 -0.012626740527882 + 29 -0.002602611310417 0.002363576298160 0.003328026495490 + 29 0.003933742129069 0.008078076849444 -0.000907726550716 + 29 0.003710685188591 -0.001054216487197 -0.002878372316136 + 29 -0.003495542473308 0.008424687986067 0.006941284961845 + 29 -0.003855699251820 0.002566328945734 -0.005542973055037 + 29 0.002629520220490 0.000843826092523 0.007892604581708 + 29 0.000871531726449 -0.002159425814339 -0.002110094576037 + 29 -0.003230323736261 -0.005717108469745 -0.001711652544051 + 29 0.001103626282224 0.003464396339066 0.006413428074764 + 29 -0.003411638288072 -0.005912792502613 -0.001145158530443 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661430488E+03 -0.1678708459E+04 0.1899812480E+02 + 29 0.1662067493E+03 -0.1678625182E+04 0.1899961235E+02 + 29 0.1661732933E+03 -0.1678526127E+04 0.1900004825E+02 + 29 0.1661949042E+03 -0.1678365549E+04 0.1900174550E+02 + 29 0.1662147840E+03 -0.1678361214E+04 0.1900039254E+02 + 29 0.1662353325E+03 -0.1678195290E+04 0.1900277880E+02 + 29 0.1661566245E+03 -0.1678664196E+04 0.1900146380E+02 + 29 0.1661655028E+03 -0.1678882317E+04 0.1899548396E+02 + 29 0.1662092092E+03 -0.1678540406E+04 0.1899921372E+02 + 29 0.1661627179E+03 -0.1678999656E+04 0.1899504674E+02 + 29 0.1662143783E+03 -0.1678249714E+04 0.1900218906E+02 + 29 0.1662109841E+03 -0.1678532318E+04 0.1900041693E+02 + 29 0.1661774406E+03 -0.1678344999E+04 0.1900071202E+02 + 29 0.1662155348E+03 -0.1678212957E+04 0.1900190367E+02 + 29 0.1662071873E+03 -0.1678610343E+04 0.1899827962E+02 + 29 0.1662410000E+03 -0.1678312619E+04 0.1900246786E+02 + 29 0.1662250984E+03 -0.1678457276E+04 0.1900085713E+02 + 29 0.1661282986E+03 -0.1678656435E+04 0.1900162689E+02 + 29 0.1661640523E+03 -0.1678705459E+04 0.1899749750E+02 + 29 0.1662153572E+03 -0.1678434611E+04 0.1899853156E+02 + 29 0.1661951859E+03 -0.1678408272E+04 0.1899956502E+02 + 29 0.1662068193E+03 -0.1678718839E+04 0.1899702973E+02 + 29 0.1661614013E+03 -0.1678863366E+04 0.1899831491E+02 + 29 0.1661684045E+03 -0.1678450463E+04 0.1900076462E+02 + 29 0.1661551548E+03 -0.1679004065E+04 0.1899408530E+02 + 29 0.1662388156E+03 -0.1678161224E+04 0.1900276314E+02 + 29 0.1662440922E+03 -0.1678196916E+04 0.1900114843E+02 + 29 0.1662082462E+03 -0.1678628850E+04 0.1899803026E+02 + 29 0.1662105607E+03 -0.1678096751E+04 0.1900446921E+02 + 29 0.1661451760E+03 -0.1678672797E+04 0.1899689627E+02 + 29 0.1662393071E+03 -0.1678278751E+04 0.1900110776E+02 + 29 0.1661403754E+03 -0.1678603161E+04 0.1899988847E+02 + 29 0.1661636199E+03 -0.1678522571E+04 0.1900106335E+02 + 29 0.1662267387E+03 -0.1678264296E+04 0.1900439319E+02 + 29 0.1662003294E+03 -0.1678434222E+04 0.1899850230E+02 + 29 0.1661855241E+03 -0.1678490555E+04 0.1899846023E+02 + 29 0.1662543116E+03 -0.1678505450E+04 0.1899835486E+02 + 29 0.1662783486E+03 -0.1678310421E+04 0.1900194358E+02 + 29 0.1661872554E+03 -0.1678400206E+04 0.1899879968E+02 + 29 0.1661712367E+03 -0.1678461164E+04 0.1900068773E+02 + 29 0.1661784863E+03 -0.1678502835E+04 0.1900187514E+02 + 29 0.1662029443E+03 -0.1678379338E+04 0.1899942855E+02 + 29 0.1661816113E+03 -0.1678490087E+04 0.1899856616E+02 + 29 0.1662336977E+03 -0.1678303799E+04 0.1900198525E+02 + 29 0.1661825844E+03 -0.1678537927E+04 0.1899842326E+02 + 29 0.1662114825E+03 -0.1678383319E+04 0.1900069266E+02 + 29 0.1661810126E+03 -0.1678446003E+04 0.1900076010E+02 + 29 0.1661466451E+03 -0.1678772225E+04 0.1899697752E+02 + 29 0.1662566588E+03 -0.1678053724E+04 0.1900251165E+02 + 29 0.1662073842E+03 -0.1678437656E+04 0.1899932401E+02 + 29 0.1662441225E+03 -0.1678375224E+04 0.1899872337E+02 + 29 0.1662536810E+03 -0.1678161791E+04 0.1900285950E+02 + 29 0.1662135957E+03 -0.1678308018E+04 0.1899992106E+02 + 29 0.1661359776E+03 -0.1678555380E+04 0.1899928964E+02 + 29 0.1661692460E+03 -0.1678452732E+04 0.1900007032E+02 + 29 0.1662212810E+03 -0.1678196106E+04 0.1900236949E+02 + 29 0.1662351862E+03 -0.1678189692E+04 0.1900140349E+02 + 29 0.1661470078E+03 -0.1678498453E+04 0.1899937944E+02 + 29 0.1661722776E+03 -0.1678705737E+04 0.1899820936E+02 + 29 0.1661535967E+03 -0.1678469168E+04 0.1900151920E+02 + 29 0.1661994358E+03 -0.1678424953E+04 0.1899944051E+02 + 29 0.1661623970E+03 -0.1678563680E+04 0.1899780885E+02 + 29 0.1662000998E+03 -0.1678291870E+04 0.1900336905E+02 + 29 0.1662099199E+03 -0.1678575470E+04 0.1899817123E+02 + 29 0.1662013207E+03 -0.1678449273E+04 0.1899996234E+02 + 29 0.1662159070E+03 -0.1678375052E+04 0.1899914207E+02 + 29 0.1662089067E+03 -0.1678117938E+04 0.1900410742E+02 + 29 0.1661961946E+03 -0.1678416157E+04 0.1899957825E+02 + 29 0.1661573864E+03 -0.1678676444E+04 0.1899794434E+02 + 29 0.1662305632E+03 -0.1678187041E+04 0.1900357140E+02 + 29 0.1662204333E+03 -0.1678531026E+04 0.1899842818E+02 + 29 0.1661900450E+03 -0.1678467372E+04 0.1899948617E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4400000000E+02, Etot,Ep,Ek (eV) = -0.3576714455E+06 -0.3576795814E+06 0.8135870983E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4400000000E+02 0.87419E+03 0.30000E+03 0.32794E+03 0.10000E+03 0.14429E+05 + TOTAL MOMENTUM + 0.23160E+01 -0.21713E+01 0.98474E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5055769114E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.728035E+03 -0.152445E+01 0.762481E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.152443E+01 0.727796E+03 -0.343630E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.763065E-01 -0.343618E+00 0.729195E+03 + Pressure Internal(Hartree/bohr^3) + -0.4638235135E-02 0.9712025834E-05 -0.4859544091E-06 + 0.9712025834E-05 -0.4636713693E-02 0.2189194311E-05 + -0.4859544091E-06 0.2189194311E-05 -0.4645623577E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997853734267014 0.998696477665734 0.002575294422906 1 1 1 + 29 0.159316433614997 0.173472392492561 0.989090025651158 1 1 1 + 29 0.159249194991484 0.991083470554953 0.246155788612759 1 1 1 + 29 0.006964591271763 0.165125932743271 0.260216587036434 1 1 1 + 29 0.986238233266237 0.000073538948100 0.484503560988048 1 1 1 + 29 0.163219373691069 0.158817682024874 0.498730371804658 1 1 1 + 29 0.173401929079381 0.993979522037693 0.738707054147277 1 1 1 + 29 0.003542533277857 0.164546235836512 0.736194511636133 1 1 1 + 29 0.996911781652785 0.321579881615072 0.010056744047587 1 1 1 + 29 0.154523803781227 0.488740521314869 0.016247343455820 1 1 1 + 29 0.171376993026123 0.334657205326377 0.273524098155359 1 1 1 + 29 0.004852875270804 0.508383663176898 0.258627756167896 1 1 1 + 29 0.000844733394521 0.334070276530105 0.506451143296534 1 1 1 + 29 0.162669789693348 0.498344082204738 0.519235638222699 1 1 1 + 29 0.181261438278230 0.333705129851731 0.740935591171333 1 1 1 + 29 0.991743052114201 0.490674657107096 0.756860666259446 1 1 1 + 29 0.996382914974731 0.676565493505392 0.994657604229713 1 1 1 + 29 0.162578645930978 0.827971505071828 0.995952892908894 1 1 1 + 29 0.172507236592594 0.666897513390597 0.268594223992096 1 1 1 + 29 0.996473243382532 0.828185743732835 0.261117735333712 1 1 1 + 29 0.997566562186064 0.661625420129559 0.513708015577318 1 1 1 + 29 0.178006231156384 0.832116832450070 0.500655478682800 1 1 1 + 29 0.156649765157168 0.658250864051297 0.764310676678641 1 1 1 + 29 0.998561600025375 0.844395383570882 0.733183389812179 1 1 1 + 29 0.336369754307884 0.009991689950855 0.011164696680229 1 1 1 + 29 0.506397650359060 0.160013377839005 0.979028461938660 1 1 1 + 29 0.506146485529399 0.996818615422404 0.240009095978380 1 1 1 + 29 0.325987796667352 0.166822330439941 0.265269332597515 1 1 1 + 29 0.340470575280347 0.005364539640837 0.497476244440266 1 1 1 + 29 0.509514050321057 0.173376764712487 0.494112465308016 1 1 1 + 29 0.510339984819778 0.994844132871912 0.729848909373576 1 1 1 + 29 0.339755110136377 0.158425650274219 0.748650203220766 1 1 1 + 29 0.327754371929403 0.320395147611156 0.014964971224103 1 1 1 + 29 0.501398276686490 0.494647161957096 0.012180136672828 1 1 1 + 29 0.504886625495971 0.330390982816675 0.230460354763243 1 1 1 + 29 0.331932272573225 0.502368269702245 0.257704162584814 1 1 1 + 29 0.342115537520474 0.338568730076226 0.496618121372325 1 1 1 + 29 0.494026641913899 0.491395307919862 0.507458511921641 1 1 1 + 29 0.503652579883177 0.337894662361869 0.764098997993605 1 1 1 + 29 0.336509570555322 0.495962205063771 0.776422118045367 1 1 1 + 29 0.339209724588192 0.674438710300092 0.020380910515774 1 1 1 + 29 0.505380558876667 0.831504243775413 0.014205104467820 1 1 1 + 29 0.496374217233890 0.667638925873387 0.264326892182016 1 1 1 + 29 0.334296284906128 0.839971759122858 0.262934041270525 1 1 1 + 29 0.338734046285413 0.657363294636675 0.519486413827488 1 1 1 + 29 0.498256316345546 0.837354591043769 0.497685945075356 1 1 1 + 29 0.494436065552361 0.660814875166606 0.766370872799162 1 1 1 + 29 0.344748777120355 0.834174765338182 0.760248268554685 1 1 1 + 29 0.661191905089818 0.002093910429147 0.984657692759770 1 1 1 + 29 0.835566677366818 0.160479632094817 0.004666570027881 1 1 1 + 29 0.823976696687146 0.006157313208536 0.235860584149674 1 1 1 + 29 0.655394326185773 0.165643252895218 0.243621825071471 1 1 1 + 29 0.674166009014579 0.006198045133206 0.492232452554466 1 1 1 + 29 0.827698782014696 0.171425753590211 0.501979584238187 1 1 1 + 29 0.823741760096291 0.992621892023877 0.743088084495212 1 1 1 + 29 0.673172861996914 0.177629815169574 0.757097786176305 1 1 1 + 29 0.676293657965834 0.330353446395656 0.998555505947437 1 1 1 + 29 0.844508703846007 0.499050588176897 0.013686535828478 1 1 1 + 29 0.821712722111146 0.325416378846808 0.249474378198051 1 1 1 + 29 0.660392398702292 0.505875134849453 0.239687541478750 1 1 1 + 29 0.661502744121960 0.342835664036693 0.512692307992577 1 1 1 + 29 0.836930382204215 0.497104246693631 0.485594886778833 1 1 1 + 29 0.836240334498380 0.340195475973968 0.755303225887095 1 1 1 + 29 0.666400261233463 0.508712973342828 0.739733357542659 1 1 1 + 29 0.674170429489808 0.665390343420934 0.989941870747433 1 1 1 + 29 0.832818140444164 0.839167502595785 0.013474173280474 1 1 1 + 29 0.829752421452675 0.673603928219521 0.243643389276361 1 1 1 + 29 0.662916703147228 0.838908521584053 0.262119379727258 1 1 1 + 29 0.673420424021673 0.661125858770390 0.495508901979711 1 1 1 + 29 0.837140284726162 0.823660943521247 0.497666534194768 1 1 1 + 29 0.832013780221428 0.672023445691047 0.761438526103043 1 1 1 + 29 0.665873230473884 0.835208071797699 0.757124321649326 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002146265732987 -0.001303522334266 0.002575294422907 1 1 1 + 29 0.159316433614997 0.173472392492561 -0.010909974348842 1 1 1 + 29 0.159249194991483 -0.008916529445047 0.246155788612759 1 1 1 + 29 0.006964591271763 0.165125932743271 0.260216587036434 1 1 1 + 29 -0.013761766733764 0.000073538948100 0.484503560988048 1 1 1 + 29 0.163219373691069 0.158817682024873 0.498730371804658 1 1 1 + 29 0.173401929079381 -0.006020477962307 0.738707054147278 1 1 1 + 29 0.003542533277857 0.164546235836512 0.736194511636134 1 1 1 + 29 -0.003088218347214 0.321579881615072 0.010056744047587 1 1 1 + 29 0.154523803781227 0.488740521314868 0.016247343455820 1 1 1 + 29 0.171376993026123 0.334657205326377 0.273524098155359 1 1 1 + 29 0.004852875270804 0.508383663176899 0.258627756167896 1 1 1 + 29 0.000844733394522 0.334070276530105 0.506451143296533 1 1 1 + 29 0.162669789693348 0.498344082204738 0.519235638222699 1 1 1 + 29 0.181261438278231 0.333705129851732 0.740935591171333 1 1 1 + 29 -0.008256947885799 0.490674657107096 0.756860666259446 1 1 1 + 29 -0.003617085025269 0.676565493505392 -0.005342395770286 1 1 1 + 29 0.162578645930979 0.827971505071828 -0.004047107091106 1 1 1 + 29 0.172507236592594 0.666897513390597 0.268594223992096 1 1 1 + 29 -0.003526756617469 0.828185743732836 0.261117735333712 1 1 1 + 29 -0.002433437813935 0.661625420129560 0.513708015577318 1 1 1 + 29 0.178006231156384 0.832116832450071 0.500655478682799 1 1 1 + 29 0.156649765157167 0.658250864051297 0.764310676678641 1 1 1 + 29 -0.001438399974625 0.844395383570882 0.733183389812179 1 1 1 + 29 0.336369754307884 0.009991689950854 0.011164696680229 1 1 1 + 29 0.506397650359060 0.160013377839004 -0.020971538061340 1 1 1 + 29 0.506146485529399 -0.003181384577596 0.240009095978381 1 1 1 + 29 0.325987796667352 0.166822330439940 0.265269332597515 1 1 1 + 29 0.340470575280347 0.005364539640838 0.497476244440265 1 1 1 + 29 0.509514050321056 0.173376764712487 0.494112465308017 1 1 1 + 29 0.510339984819778 -0.005155867128089 0.729848909373576 1 1 1 + 29 0.339755110136377 0.158425650274220 0.748650203220768 1 1 1 + 29 0.327754371929404 0.320395147611155 0.014964971224103 1 1 1 + 29 0.501398276686491 0.494647161957096 0.012180136672828 1 1 1 + 29 0.504886625495972 0.330390982816675 0.230460354763243 1 1 1 + 29 0.331932272573225 0.502368269702245 0.257704162584813 1 1 1 + 29 0.342115537520473 0.338568730076226 0.496618121372325 1 1 1 + 29 0.494026641913900 0.491395307919862 0.507458511921641 1 1 1 + 29 0.503652579883177 0.337894662361869 0.764098997993605 1 1 1 + 29 0.336509570555322 0.495962205063771 0.776422118045366 1 1 1 + 29 0.339209724588192 0.674438710300092 0.020380910515774 1 1 1 + 29 0.505380558876666 0.831504243775412 0.014205104467820 1 1 1 + 29 0.496374217233891 0.667638925873387 0.264326892182016 1 1 1 + 29 0.334296284906127 0.839971759122859 0.262934041270525 1 1 1 + 29 0.338734046285413 0.657363294636674 0.519486413827489 1 1 1 + 29 0.498256316345546 0.837354591043769 0.497685945075356 1 1 1 + 29 0.494436065552361 0.660814875166607 0.766370872799161 1 1 1 + 29 0.344748777120355 0.834174765338183 0.760248268554685 1 1 1 + 29 0.661191905089817 0.002093910429147 -0.015342307240230 1 1 1 + 29 0.835566677366818 0.160479632094816 0.004666570027881 1 1 1 + 29 0.823976696687146 0.006157313208536 0.235860584149674 1 1 1 + 29 0.655394326185773 0.165643252895218 0.243621825071470 1 1 1 + 29 0.674166009014580 0.006198045133207 0.492232452554467 1 1 1 + 29 0.827698782014696 0.171425753590211 0.501979584238187 1 1 1 + 29 0.823741760096291 -0.007378107976122 0.743088084495212 1 1 1 + 29 0.673172861996914 0.177629815169575 0.757097786176304 1 1 1 + 29 0.676293657965834 0.330353446395655 -0.001444494052563 1 1 1 + 29 0.844508703846007 0.499050588176897 0.013686535828478 1 1 1 + 29 0.821712722111146 0.325416378846808 0.249474378198052 1 1 1 + 29 0.660392398702293 0.505875134849452 0.239687541478751 1 1 1 + 29 0.661502744121960 0.342835664036693 0.512692307992578 1 1 1 + 29 0.836930382204215 0.497104246693630 0.485594886778834 1 1 1 + 29 0.836240334498380 0.340195475973969 0.755303225887096 1 1 1 + 29 0.666400261233463 0.508712973342827 0.739733357542659 1 1 1 + 29 0.674170429489807 0.665390343420934 -0.010058129252567 1 1 1 + 29 0.832818140444164 0.839167502595784 0.013474173280473 1 1 1 + 29 0.829752421452674 0.673603928219521 0.243643389276361 1 1 1 + 29 0.662916703147227 0.838908521584053 0.262119379727258 1 1 1 + 29 0.673420424021673 0.661125858770390 0.495508901979711 1 1 1 + 29 0.837140284726162 0.823660943521247 0.497666534194767 1 1 1 + 29 0.832013780221428 0.672023445691047 0.761438526103044 1 1 1 + 29 0.665873230473883 0.835208071797698 0.757124321649326 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.265953018257975 -0.035718358130633 0.376270529179994 + 29 -0.422407809326519 0.876377418309340 -0.351572206901369 + 29 -0.473764550600296 -0.411085322206636 -0.115276995774673 + 29 0.629318684773029 -0.202511283326449 0.439945465180145 + 29 -0.392320566477423 -0.026929683818059 -0.477378072323648 + 29 -0.351926293546218 -0.150957804005429 -0.379289065448316 + 29 0.248556397361201 -0.299201215752618 -0.659155736622602 + 29 0.494206737246151 0.197899992309418 -0.537863055777112 + 29 0.032135283982400 -0.560900001991509 0.087899632768871 + 29 -0.652278564900185 -0.432663466900946 0.546060485550808 + 29 0.529650730822571 0.016050838171613 0.548784937269090 + 29 0.203074608149450 0.387182195424807 0.036474886568520 + 29 0.157551605616283 0.157668321349991 0.360964393436348 + 29 -0.476478540208752 -0.300308322660108 0.401661538044177 + 29 0.708526236252594 0.424694037857499 -0.409068518168468 + 29 -0.620117393717970 -0.582344078247238 -0.082235332346294 + 29 -0.054333810216328 0.505535652905528 -0.419731104055774 + 29 -0.365381026082542 -0.461450206738729 -0.174364694636419 + 29 0.247918461085435 -0.063634491221755 0.431738782798659 + 29 -0.494782865221106 -0.045803593312088 0.368874362454819 + 29 -0.196838280912727 -0.255415220834803 0.166825956530145 + 29 0.502377275563484 0.132996770694748 -0.507918532941245 + 29 -0.752391241575364 -0.238781113764483 0.215947714941928 + 29 -0.261419660228818 0.536499498860372 -0.664347187504929 + 29 0.411246612810981 0.648530546929278 0.312030125489599 + 29 0.473015050334777 -0.479817650873205 -0.671748303266296 + 29 0.504428189443421 -0.642300185781501 -0.618759752114704 + 29 -0.535505075996389 0.200393706016771 0.466852121613136 + 29 0.177578845407304 0.252988959849016 -0.004429934671306 + 29 0.519547394464656 0.209715348657171 -0.464612104112413 + 29 0.411656496395522 -0.644314642694164 -0.569341752933298 + 29 0.209597144238566 -0.569320365368543 0.230258657533612 + 29 -0.332734495391856 -0.571985242158630 0.447504879503940 + 29 0.153840503456004 -0.589585039770989 0.373613752000806 + 29 0.331809737926384 0.032616923113647 -0.810547771074262 + 29 -0.007065199848952 0.246284289764530 0.356960630457383 + 29 0.204938407278460 0.606243122991409 -0.444234469768446 + 29 -0.561011249554109 -0.786530329371987 0.267007815340002 + 29 0.359712046491883 0.339701328405231 0.188989563836834 + 29 0.464192349850213 -0.255114696988626 0.169254926881274 + 29 0.597707400001133 0.496918336017618 0.478498833187393 + 29 0.200808999186006 0.016854806013631 0.501920510408388 + 29 -0.353953399300710 0.075477996344050 0.124175317640181 + 29 -0.031528263736425 0.298636830292392 0.675308276732764 + 29 0.490919897455562 -0.485356494838509 0.072857095072601 + 29 -0.372994737337492 0.580269004527238 -0.283014513168680 + 29 -0.613022935690981 -0.345076253066520 0.309247414532436 + 29 0.565054619838611 -0.036623721473607 0.054075072740545 + 29 -0.481888642959824 0.197371155014258 -0.544551223197110 + 29 -0.022765960894345 -0.249866362529518 0.571636691128126 + 29 -0.440760494701553 0.195667021029939 -0.705758956604841 + 29 -0.820517855954957 -0.057034304294714 0.118960017757525 + 29 0.423012558214091 0.338881328527064 -0.264708150721698 + 29 -0.224351676205616 -0.094538165716044 0.097052786159146 + 29 -0.702626309102237 -0.666574029952160 -0.240885004095737 + 29 0.088440923947750 0.655803748523331 0.683522862074898 + 29 0.397541154701058 -0.628514591629602 0.026451761550159 + 29 0.589990435401709 -0.041579245980437 0.101644598538666 + 29 -0.642159367496507 -0.371779428847695 -0.332859224839456 + 29 -0.609004000835735 0.426283721158884 -0.549656560940247 + 29 -0.475697618243808 0.337954111380666 0.682112535426758 + 29 0.382142042957744 -0.092502098445217 -0.327323706200571 + 29 0.285748350203239 0.518852689989910 0.195114985330063 + 29 -0.279049998345393 0.487985682912228 -0.718557116612036 + 29 0.622444769970619 -0.070473763447556 -0.662801372537173 + 29 0.234660465048004 0.055791379573144 0.667717331028752 + 29 -0.165218784374475 0.667761589926908 -0.191970576315661 + 29 -0.471865426264348 0.580507119671951 0.404077654590114 + 29 0.602379578451610 -0.421651975039718 -0.244427904252139 + 29 0.748217486888042 -0.568583494363817 -0.162948628151745 + 29 -0.357218345307238 0.267275123713045 0.494738002780667 + 29 0.101603000737526 0.742421545685830 0.654134077321367 + Velocity (bohr/fs) + 29 0.000436420878472 -0.000181361364161 -0.004578000124090 + 29 -0.008821195566914 0.000312005372555 -0.005530342443472 + 29 -0.002177090612217 -0.009362730079111 -0.005343783067521 + 29 0.003172503600897 0.004794288762056 0.003093750166187 + 29 -0.014888851616853 -0.003089893231595 -0.005468393626417 + 29 0.001366652230135 -0.007371920148199 0.003198190669570 + 29 0.003342680995999 -0.005536268858143 -0.003199590301562 + 29 -0.000006642935237 -0.006639926755720 -0.005706335878236 + 29 -0.001617642255972 -0.012523417223439 0.009923746266417 + 29 -0.009261644630442 -0.009413590479854 0.008304439774959 + 29 -0.003279468096841 0.001527476940200 0.016191997311653 + 29 0.002571372022253 0.005662507854145 0.006751335973539 + 29 -0.000611097866210 -0.001332969538303 -0.002547184248739 + 29 -0.001368953835721 0.002565470452892 0.014656065350266 + 29 0.014457113769218 -0.001729328324453 -0.004302202254568 + 29 -0.003923526648964 -0.004393965443798 0.008059199251572 + 29 -0.004541384316570 0.006728730511589 -0.000245679157673 + 29 -0.000644556248917 -0.001181617852378 -0.000655117915771 + 29 0.005307935442090 0.002081830643408 0.011566937017597 + 29 0.000741981527356 -0.007041063015847 0.006934476644779 + 29 0.000550999163357 -0.004994810859123 0.010299278556371 + 29 0.008168908016165 -0.004589563575880 0.004740048741914 + 29 -0.005026842661074 -0.010334980615455 0.008181115040761 + 29 0.000806189640978 0.012865477019062 -0.009892331139338 + 29 -0.000108284870950 0.005729706698049 0.008281254334245 + 29 0.001444523776264 -0.002862423032733 -0.011640360921370 + 29 0.001737584397752 0.005853516934753 -0.002629388858331 + 29 -0.002598729952441 -0.005202179863536 0.010587274446230 + 29 0.008902135070410 0.009476684824368 -0.004247330875522 + 29 0.005114618851838 0.005430673801679 -0.001535658886752 + 29 0.008868088343192 -0.001744807624587 -0.013276862442009 + 29 0.008225304870074 -0.003986662927925 -0.005746775174367 + 29 -0.000874388618964 -0.009799456311607 0.006675153220370 + 29 0.000425014769033 -0.003758703679234 0.007167537391682 + 29 0.002441806123199 -0.003875859674226 -0.011028873740322 + 29 -0.000706892270794 0.001920388271057 0.002009658938911 + 29 0.009986254740135 -0.001084065455728 0.002530374783600 + 29 -0.002138694194868 -0.002339768811429 -0.000208445947453 + 29 -0.000953448380139 0.000090534503580 0.015033504110800 + 29 -0.003067067197895 -0.003979799994196 0.023694858604271 + 29 0.000164254426581 0.005310392834181 0.013185290318425 + 29 0.003981386677804 -0.003542398359730 0.004873439788048 + 29 0.001328807295542 -0.000967743112950 0.012116577002905 + 29 -0.001850473976916 0.006626658145122 0.003325675296348 + 29 0.001618099612156 -0.007889819482123 0.016677381508042 + 29 0.003819961301037 -0.001256997521983 0.003464651655250 + 29 0.000267827562387 -0.001657126022202 0.010200982290154 + 29 0.009808860477583 -0.000453243997155 0.009653309367602 + 29 -0.000614627294097 0.001206186658158 -0.007268024079518 + 29 0.004766496084330 -0.008021512037700 -0.002454037076855 + 29 -0.011687737985073 0.005166777712816 -0.005638805240286 + 29 -0.008091754806271 -0.002421370844616 -0.004326501726186 + 29 0.007355909455577 0.004942864940538 -0.004711792137192 + 29 -0.007617832223391 0.008883284613291 0.001409227255716 + 29 -0.004283440151843 -0.002136542678459 -0.003523765883346 + 29 0.010485706934491 0.009052519668237 -0.001415160218143 + 29 0.008508322412413 0.003659533956124 -0.004334226817949 + 29 0.008366876321323 0.001149527425097 0.010690039664317 + 29 -0.007929303218427 -0.005981215388569 0.006566073528809 + 29 -0.003048640924979 0.004549622941609 -0.003980707788330 + 29 0.001299089194153 0.009001617405363 0.003006904989172 + 29 0.000681700547164 -0.003918893911028 -0.012205078302371 + 29 -0.002619674389043 0.002152057975562 0.003185879853965 + 29 0.003910050701986 0.007728987405078 -0.000680319105443 + 29 0.003437159687535 -0.001006750766005 -0.002616891493361 + 29 -0.003469835975621 0.008188806058119 0.006571514207402 + 29 -0.003708098064287 0.002310177321008 -0.005344459888744 + 29 0.002697318894102 0.000656850322186 0.007571574032495 + 29 0.000676598781242 -0.001982166686494 -0.001986690321862 + 29 -0.003356764449495 -0.005403974078375 -0.001622339297768 + 29 0.001174438339586 0.003296108166889 0.006105696109505 + 29 -0.003351731336552 -0.005966410730221 -0.001300563839310 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661442028E+03 -0.1678722439E+04 0.1899808678E+02 + 29 0.1662104471E+03 -0.1678650359E+04 0.1899962338E+02 + 29 0.1661730280E+03 -0.1678526748E+04 0.1899995071E+02 + 29 0.1661944437E+03 -0.1678351355E+04 0.1900167593E+02 + 29 0.1662157514E+03 -0.1678394874E+04 0.1900053331E+02 + 29 0.1662383347E+03 -0.1678225152E+04 0.1900310582E+02 + 29 0.1661576227E+03 -0.1678670962E+04 0.1900156330E+02 + 29 0.1661667547E+03 -0.1678878947E+04 0.1899512528E+02 + 29 0.1662150463E+03 -0.1678575803E+04 0.1899935870E+02 + 29 0.1661656781E+03 -0.1679036800E+04 0.1899509837E+02 + 29 0.1662141841E+03 -0.1678279717E+04 0.1900234099E+02 + 29 0.1662156659E+03 -0.1678514041E+04 0.1900039955E+02 + 29 0.1661768663E+03 -0.1678356501E+04 0.1900074759E+02 + 29 0.1662211315E+03 -0.1678255550E+04 0.1900227773E+02 + 29 0.1662107792E+03 -0.1678581784E+04 0.1899792702E+02 + 29 0.1662403657E+03 -0.1678278301E+04 0.1900223743E+02 + 29 0.1662274609E+03 -0.1678440161E+04 0.1900075163E+02 + 29 0.1661287174E+03 -0.1678652739E+04 0.1900167832E+02 + 29 0.1661661354E+03 -0.1678699365E+04 0.1899735818E+02 + 29 0.1662164196E+03 -0.1678444625E+04 0.1899832153E+02 + 29 0.1661965327E+03 -0.1678427920E+04 0.1899957978E+02 + 29 0.1662102340E+03 -0.1678740915E+04 0.1899698808E+02 + 29 0.1661654693E+03 -0.1678865321E+04 0.1899842178E+02 + 29 0.1661714456E+03 -0.1678461807E+04 0.1900071156E+02 + 29 0.1661578023E+03 -0.1679045481E+04 0.1899405710E+02 + 29 0.1662433149E+03 -0.1678192897E+04 0.1900318980E+02 + 29 0.1662436574E+03 -0.1678184475E+04 0.1900097522E+02 + 29 0.1662133610E+03 -0.1678609654E+04 0.1899791521E+02 + 29 0.1662168175E+03 -0.1678132990E+04 0.1900491178E+02 + 29 0.1661467611E+03 -0.1678666415E+04 0.1899677190E+02 + 29 0.1662421369E+03 -0.1678222187E+04 0.1900086234E+02 + 29 0.1661412104E+03 -0.1678596857E+04 0.1899996705E+02 + 29 0.1661628712E+03 -0.1678526798E+04 0.1900105675E+02 + 29 0.1662341809E+03 -0.1678237170E+04 0.1900454013E+02 + 29 0.1662048566E+03 -0.1678463072E+04 0.1899850540E+02 + 29 0.1661845885E+03 -0.1678485946E+04 0.1899821266E+02 + 29 0.1662581876E+03 -0.1678513281E+04 0.1899832309E+02 + 29 0.1662798793E+03 -0.1678333921E+04 0.1900200316E+02 + 29 0.1661869768E+03 -0.1678395891E+04 0.1899855623E+02 + 29 0.1661718305E+03 -0.1678384939E+04 0.1900020227E+02 + 29 0.1661808694E+03 -0.1678521211E+04 0.1900208786E+02 + 29 0.1662029012E+03 -0.1678413302E+04 0.1899948017E+02 + 29 0.1661821634E+03 -0.1678480908E+04 0.1899841739E+02 + 29 0.1662352150E+03 -0.1678268915E+04 0.1900176731E+02 + 29 0.1661850458E+03 -0.1678597057E+04 0.1899859877E+02 + 29 0.1662132032E+03 -0.1678407634E+04 0.1900081084E+02 + 29 0.1661825329E+03 -0.1678431046E+04 0.1900072677E+02 + 29 0.1661471704E+03 -0.1678786857E+04 0.1899678619E+02 + 29 0.1662569321E+03 -0.1678045942E+04 0.1900258543E+02 + 29 0.1662109721E+03 -0.1678459285E+04 0.1899942543E+02 + 29 0.1662523215E+03 -0.1678431880E+04 0.1899912311E+02 + 29 0.1662580449E+03 -0.1678136486E+04 0.1900283695E+02 + 29 0.1662197770E+03 -0.1678324142E+04 0.1900003375E+02 + 29 0.1661392227E+03 -0.1678525315E+04 0.1899925004E+02 + 29 0.1661708969E+03 -0.1678455371E+04 0.1900010598E+02 + 29 0.1662246031E+03 -0.1678171474E+04 0.1900237219E+02 + 29 0.1662364564E+03 -0.1678184245E+04 0.1900135825E+02 + 29 0.1661479280E+03 -0.1678510099E+04 0.1899939939E+02 + 29 0.1661749735E+03 -0.1678728413E+04 0.1899827955E+02 + 29 0.1661559458E+03 -0.1678451650E+04 0.1900148690E+02 + 29 0.1662003392E+03 -0.1678437314E+04 0.1899951851E+02 + 29 0.1661643506E+03 -0.1678574249E+04 0.1899769290E+02 + 29 0.1662019433E+03 -0.1678276480E+04 0.1900349049E+02 + 29 0.1662106530E+03 -0.1678565850E+04 0.1899796626E+02 + 29 0.1662063588E+03 -0.1678447634E+04 0.1900006034E+02 + 29 0.1662180002E+03 -0.1678409938E+04 0.1899918808E+02 + 29 0.1662123175E+03 -0.1678116503E+04 0.1900429105E+02 + 29 0.1661969664E+03 -0.1678387700E+04 0.1899941891E+02 + 29 0.1661603021E+03 -0.1678686159E+04 0.1899810704E+02 + 29 0.1662321272E+03 -0.1678174786E+04 0.1900366264E+02 + 29 0.1662228229E+03 -0.1678522428E+04 0.1899830496E+02 + 29 0.1661903478E+03 -0.1678462317E+04 0.1899941171E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4500000000E+02, Etot,Ep,Ek (eV) = -0.3576722240E+06 -0.3576794244E+06 0.7200408870E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4500000000E+02 0.77368E+03 0.30000E+03 0.33785E+03 0.10000E+03 0.15203E+05 + TOTAL MOMENTUM + 0.22013E+01 -0.20637E+01 0.93598E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7003694789E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.727568E+03 -0.159407E+01 0.104231E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.159407E+01 0.727381E+03 -0.379156E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.104225E+00 -0.379139E+00 0.728738E+03 + Pressure Internal(Hartree/bohr^3) + -0.4635259327E-02 0.1015563585E-04 -0.6640236217E-06 + 0.1015563585E-04 -0.4634070241E-02 0.2415508621E-05 + -0.6640236217E-06 0.2415508621E-05 -0.4642711287E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997876313552805 0.998688116439175 0.002245312903449 1 1 1 + 29 0.158900565114173 0.173481081901324 0.988699849339291 1 1 1 + 29 0.159149139936772 0.990641811487315 0.245776421844242 1 1 1 + 29 0.007110820369964 0.165354975307099 0.260432307049392 1 1 1 + 29 0.985534069092974 0.999927022515061 0.484119115289743 1 1 1 + 29 0.163286720098676 0.158468726543194 0.498962117286213 1 1 1 + 29 0.173558898828904 0.993718757140959 0.738486094189739 1 1 1 + 29 0.003538764290768 0.164229596701135 0.735793754112689 1 1 1 + 29 0.996834753269562 0.320989203637919 0.010762574968639 1 1 1 + 29 0.154088629629114 0.488296598244356 0.016833047585698 1 1 1 + 29 0.171217586329439 0.334729616031223 0.274671512138298 1 1 1 + 29 0.004973541979512 0.508649806934003 0.259108192477405 1 1 1 + 29 0.000814618168456 0.334005886841225 0.506265953466468 1 1 1 + 29 0.162608123020765 0.498467986426270 0.520275207927149 1 1 1 + 29 0.181942894337899 0.333620055483536 0.740633483600383 1 1 1 + 29 0.991561100994635 0.490470106122427 0.757435490709915 1 1 1 + 29 0.996167674897376 0.676881433232345 0.994644507090995 1 1 1 + 29 0.162550596467668 0.827918627878819 0.995908064255433 1 1 1 + 29 0.172757518849342 0.666996801032305 0.269413475962809 1 1 1 + 29 0.996511929436944 0.827851762139243 0.261607730326518 1 1 1 + 29 0.997594098534931 0.661390057060848 0.514439763945517 1 1 1 + 29 0.178390570946895 0.831897995783039 0.500998380991670 1 1 1 + 29 0.156416354195099 0.657761839545644 0.764891058144622 1 1 1 + 29 0.998601703832317 0.845002472672907 0.732485838671133 1 1 1 + 29 0.336361739214451 0.010259197892720 0.011751202739459 1 1 1 + 29 0.506462929209966 0.159880826279213 0.978206496674396 1 1 1 + 29 0.506225459046241 0.997101022245324 0.239828321356832 1 1 1 + 29 0.325868154107317 0.166573936467778 0.266018446603119 1 1 1 + 29 0.340891997597043 0.005812713950583 0.497173803206150 1 1 1 + 29 0.509753255943418 0.173633141416026 0.494007968462834 1 1 1 + 29 0.510758154868093 0.994765793951205 0.728909321811133 1 1 1 + 29 0.340144173575315 0.158240346538859 0.748238514061307 1 1 1 + 29 0.327715182147503 0.319933877669855 0.015435673422262 1 1 1 + 29 0.501417380845390 0.494472823080450 0.012686680175702 1 1 1 + 29 0.505000240943253 0.330206733469242 0.229683393500445 1 1 1 + 29 0.331898759503636 0.502457726486248 0.257843545332327 1 1 1 + 29 0.342588241415323 0.338513023365005 0.496802986915902 1 1 1 + 29 0.493929019570013 0.491289714741441 0.507440867922575 1 1 1 + 29 0.503604797517142 0.337896586955329 0.765167677517330 1 1 1 + 29 0.336360705844726 0.495775031458112 0.778107851344290 1 1 1 + 29 0.339213346336178 0.674687369183930 0.021314928702737 1 1 1 + 29 0.505568187312323 0.831335936940444 0.014546921308104 1 1 1 + 29 0.496439780972689 0.667592451078273 0.265188512523058 1 1 1 + 29 0.334208646827280 0.840284298408631 0.263163811472182 1 1 1 + 29 0.338807441198225 0.656992086709135 0.520673384824810 1 1 1 + 29 0.498440290311035 0.837290855225326 0.497935658283678 1 1 1 + 29 0.494453065593688 0.660738608147712 0.767094127782145 1 1 1 + 29 0.345210541992965 0.834153501759786 0.760935193976859 1 1 1 + 29 0.661166090791351 0.002149799543713 0.984145784569777 1 1 1 + 29 0.835793144279593 0.160100525915235 0.004485805668049 1 1 1 + 29 0.823424856258950 0.006401258597215 0.235466395964438 1 1 1 + 29 0.655015872754379 0.165528687521334 0.243312452024021 1 1 1 + 29 0.674512303168835 0.006430358595479 0.491899661473159 1 1 1 + 29 0.827338663793939 0.171848182501592 0.502078929674395 1 1 1 + 29 0.823543297276569 0.992525109519505 0.742839652900523 1 1 1 + 29 0.673670093415984 0.178055035671485 0.756989836041542 1 1 1 + 29 0.676694845376375 0.330531589062652 0.998246552423698 1 1 1 + 29 0.844901830693405 0.499105456995342 0.014446796782243 1 1 1 + 29 0.821340735301771 0.325134995581156 0.249945491872022 1 1 1 + 29 0.660251908501332 0.506088166847662 0.239409803870348 1 1 1 + 29 0.661567747645243 0.343260688936149 0.512899304592266 1 1 1 + 29 0.836960078108215 0.496918828479303 0.484729092971432 1 1 1 + 29 0.836113958482707 0.340294027425089 0.755528073585613 1 1 1 + 29 0.666587856041991 0.509076526772855 0.739692438446280 1 1 1 + 29 0.674329272194352 0.665343036518733 0.989762447820737 1 1 1 + 29 0.832651756731378 0.839555907929482 0.013935186170045 1 1 1 + 29 0.829577519740463 0.673708946400691 0.243264778224518 1 1 1 + 29 0.663048066248835 0.838935651423783 0.262654378702190 1 1 1 + 29 0.673448338647909 0.661034694312098 0.495369975425558 1 1 1 + 29 0.836975680710373 0.823408342312689 0.497552702016454 1 1 1 + 29 0.832072037513423 0.672178073406370 0.761868177428001 1 1 1 + 29 0.665713384060015 0.834919605243054 0.757024840933059 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002123686447195 -0.001311883560825 0.002245312903450 1 1 1 + 29 0.158900565114173 0.173481081901324 -0.011300150660709 1 1 1 + 29 0.159149139936771 -0.009358188512685 0.245776421844242 1 1 1 + 29 0.007110820369964 0.165354975307099 0.260432307049392 1 1 1 + 29 -0.014465930907027 -0.000072977484939 0.484119115289743 1 1 1 + 29 0.163286720098675 0.158468726543193 0.498962117286212 1 1 1 + 29 0.173558898828903 -0.006281242859041 0.738486094189740 1 1 1 + 29 0.003538764290767 0.164229596701135 0.735793754112690 1 1 1 + 29 -0.003165246730438 0.320989203637919 0.010762574968640 1 1 1 + 29 0.154088629629113 0.488296598244356 0.016833047585698 1 1 1 + 29 0.171217586329439 0.334729616031223 0.274671512138299 1 1 1 + 29 0.004973541979513 0.508649806934003 0.259108192477405 1 1 1 + 29 0.000814618168456 0.334005886841225 0.506265953466467 1 1 1 + 29 0.162608123020765 0.498467986426271 0.520275207927149 1 1 1 + 29 0.181942894337900 0.333620055483537 0.740633483600383 1 1 1 + 29 -0.008438899005364 0.490470106122427 0.757435490709915 1 1 1 + 29 -0.003832325102624 0.676881433232345 -0.005355492909004 1 1 1 + 29 0.162550596467669 0.827918627878819 -0.004091935744568 1 1 1 + 29 0.172757518849341 0.666996801032305 0.269413475962809 1 1 1 + 29 -0.003488070563057 0.827851762139243 0.261607730326518 1 1 1 + 29 -0.002405901465068 0.661390057060848 0.514439763945516 1 1 1 + 29 0.178390570946896 0.831897995783039 0.500998380991669 1 1 1 + 29 0.156416354195098 0.657761839545644 0.764891058144622 1 1 1 + 29 -0.001398296167683 0.845002472672907 0.732485838671134 1 1 1 + 29 0.336361739214451 0.010259197892719 0.011751202739459 1 1 1 + 29 0.506462929209966 0.159880826279212 -0.021793503325604 1 1 1 + 29 0.506225459046241 -0.002898977754677 0.239828321356832 1 1 1 + 29 0.325868154107317 0.166573936467777 0.266018446603119 1 1 1 + 29 0.340891997597043 0.005812713950584 0.497173803206150 1 1 1 + 29 0.509753255943417 0.173633141416026 0.494007968462835 1 1 1 + 29 0.510758154868093 -0.005234206048796 0.728909321811133 1 1 1 + 29 0.340144173575314 0.158240346538859 0.748238514061308 1 1 1 + 29 0.327715182147504 0.319933877669855 0.015435673422261 1 1 1 + 29 0.501417380845391 0.494472823080451 0.012686680175703 1 1 1 + 29 0.505000240943254 0.330206733469243 0.229683393500445 1 1 1 + 29 0.331898759503636 0.502457726486248 0.257843545332326 1 1 1 + 29 0.342588241415322 0.338513023365005 0.496802986915901 1 1 1 + 29 0.493929019570014 0.491289714741441 0.507440867922575 1 1 1 + 29 0.503604797517142 0.337896586955329 0.765167677517330 1 1 1 + 29 0.336360705844726 0.495775031458111 0.778107851344289 1 1 1 + 29 0.339213346336178 0.674687369183930 0.021314928702737 1 1 1 + 29 0.505568187312322 0.831335936940443 0.014546921308103 1 1 1 + 29 0.496439780972689 0.667592451078273 0.265188512523058 1 1 1 + 29 0.334208646827279 0.840284298408631 0.263163811472181 1 1 1 + 29 0.338807441198225 0.656992086709134 0.520673384824811 1 1 1 + 29 0.498440290311035 0.837290855225326 0.497935658283678 1 1 1 + 29 0.494453065593688 0.660738608147712 0.767094127782145 1 1 1 + 29 0.345210541992965 0.834153501759786 0.760935193976859 1 1 1 + 29 0.661166090791349 0.002149799543713 -0.015854215430222 1 1 1 + 29 0.835793144279593 0.160100525915234 0.004485805668048 1 1 1 + 29 0.823424856258951 0.006401258597216 0.235466395964438 1 1 1 + 29 0.655015872754379 0.165528687521334 0.243312452024020 1 1 1 + 29 0.674512303168836 0.006430358595480 0.491899661473159 1 1 1 + 29 0.827338663793940 0.171848182501592 0.502078929674395 1 1 1 + 29 0.823543297276568 -0.007474890480494 0.742839652900523 1 1 1 + 29 0.673670093415984 0.178055035671486 0.756989836041541 1 1 1 + 29 0.676694845376375 0.330531589062652 -0.001753447576302 1 1 1 + 29 0.844901830693405 0.499105456995342 0.014446796782244 1 1 1 + 29 0.821340735301771 0.325134995581156 0.249945491872022 1 1 1 + 29 0.660251908501332 0.506088166847661 0.239409803870348 1 1 1 + 29 0.661567747645243 0.343260688936149 0.512899304592266 1 1 1 + 29 0.836960078108215 0.496918828479303 0.484729092971432 1 1 1 + 29 0.836113958482707 0.340294027425090 0.755528073585614 1 1 1 + 29 0.666587856041991 0.509076526772854 0.739692438446280 1 1 1 + 29 0.674329272194351 0.665343036518733 -0.010237552179264 1 1 1 + 29 0.832651756731379 0.839555907929481 0.013935186170045 1 1 1 + 29 0.829577519740463 0.673708946400690 0.243264778224518 1 1 1 + 29 0.663048066248835 0.838935651423783 0.262654378702190 1 1 1 + 29 0.673448338647909 0.661034694312098 0.495369975425557 1 1 1 + 29 0.836975680710373 0.823408342312689 0.497552702016454 1 1 1 + 29 0.832072037513423 0.672178073406371 0.761868177428001 1 1 1 + 29 0.665713384060015 0.834919605243053 0.757024840933059 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.262896507327442 -0.026319289411142 0.352326910124439 + 29 -0.459709236334803 0.889515265008704 -0.348507005735929 + 29 -0.452385968846903 -0.441990216070277 -0.147863546414592 + 29 0.636410971933696 -0.159412343735609 0.428753190898649 + 29 -0.409716229885027 -0.056882541211629 -0.451693116335189 + 29 -0.334519222298317 -0.145261409117778 -0.373536091888406 + 29 0.227191318046196 -0.313081554022648 -0.668081111294706 + 29 0.504677961447566 0.184820877974708 -0.539136987671355 + 29 0.055121877383319 -0.608425684830279 0.112224714252823 + 29 -0.665992062194168 -0.431579784763417 0.554023461248982 + 29 0.499232118722698 0.014035740207805 0.565902648862906 + 29 0.190504781205998 0.387774284119856 0.037676667077469 + 29 0.161435849537281 0.150245214946039 0.320328780928068 + 29 -0.481101364149303 -0.286830759415348 0.429886581993922 + 29 0.740264243951885 0.441325175780385 -0.419078293717677 + 29 -0.616653909195302 -0.576005483009936 -0.066352676353957 + 29 -0.060671088855034 0.505069446199581 -0.420736594535755 + 29 -0.363566116675300 -0.454200841099004 -0.165603195122553 + 29 0.257131571452455 -0.052400198456354 0.439262057566545 + 29 -0.499701447111611 -0.049688570261053 0.381199033326414 + 29 -0.183441109719572 -0.274407804554408 0.172326894004712 + 29 0.498831567009949 0.117532515963193 -0.514349998197293 + 29 -0.760272276325473 -0.262401114691993 0.197845597566333 + 29 -0.262175375894036 0.583829670024267 -0.687566663627027 + 29 0.417773680546094 0.648074532280108 0.339561995268016 + 29 0.457028616951891 -0.468689328593264 -0.682683770278120 + 29 0.496569781365861 -0.609937931544118 -0.626919217360497 + 29 -0.530532959822853 0.161020795753348 0.495250647780627 + 29 0.190182488006579 0.307592776520400 -0.020076870332123 + 29 0.503559404794264 0.204832341867257 -0.475704751014284 + 29 0.408847872408438 -0.658365426312192 -0.590768580335904 + 29 0.231859191510549 -0.568732463094089 0.210879441985971 + 29 -0.304699259916471 -0.564510973690428 0.438405073041461 + 29 0.154037877398966 -0.617597292350247 0.379613956157110 + 29 0.328597811436949 0.036331978989783 -0.840804467473204 + 29 0.000680449557691 0.261217089475400 0.347366403900416 + 29 0.216443850590006 0.597570885582839 -0.435851565678646 + 29 -0.570626658750454 -0.785512517985820 0.234384906154253 + 29 0.345119568658357 0.310578722416046 0.242020982382574 + 29 0.446144486166150 -0.271894813835430 0.192998645512393 + 29 0.589884484362426 0.507276575414591 0.489937439080756 + 29 0.191777047536035 0.006764979959575 0.483089994922732 + 29 -0.331923930108446 0.058760495305227 0.139696825033183 + 29 -0.063770307477230 0.310538434365844 0.673906028002881 + 29 0.497476857482909 -0.490532496199000 0.079576840893559 + 29 -0.352258347351878 0.578550745362159 -0.258590768474166 + 29 -0.605068668329619 -0.326068744754949 0.305343908554019 + 29 0.583101586927454 -0.052493361198640 0.067096473840771 + 29 -0.466058551912836 0.202031763156193 -0.541713402309276 + 29 -0.005317989971292 -0.282299356717976 0.572423608786997 + 29 -0.480089285854192 0.192042005991078 -0.711304777320104 + 29 -0.843747399680986 -0.073999500133894 0.141878925098913 + 29 0.435957535609281 0.341910258174780 -0.271860861453345 + 29 -0.254572471281765 -0.074996961672497 0.101626924808521 + 29 -0.701000107944413 -0.664621966534790 -0.246921211624783 + 29 0.127448911780840 0.680114410362446 0.669621639507503 + 29 0.404418314159510 -0.623515869861666 -0.003167108382526 + 29 0.602452502590911 -0.022777299833134 0.118158721702105 + 29 -0.650211706390502 -0.372696410903954 -0.294799384422264 + 29 -0.621314115060786 0.442908538407026 -0.561354858716862 + 29 -0.448754711833939 0.342406841091388 0.676218549423280 + 29 0.383272830387057 -0.105298005203847 -0.363023462637636 + 29 0.248866918693438 0.506183459927808 0.205891217028792 + 29 -0.266513661444511 0.510185087338023 -0.715860651006035 + 29 0.627751435738445 -0.073042490488592 -0.675096085680555 + 29 0.232582094414697 0.074672760508899 0.684316457054712 + 29 -0.173474442626446 0.673307233643826 -0.213132752047307 + 29 -0.441480051255526 0.577024788525396 0.417148144213660 + 29 0.591715754075156 -0.418189600647953 -0.256958166385330 + 29 0.739972313049546 -0.566163012213441 -0.173106117457350 + 29 -0.367679105433489 0.259065577692811 0.507759794317534 + 29 0.093133744734460 0.734751942980236 0.650472732318941 + Velocity (bohr/fs) + 29 0.000488900516769 -0.000163737514181 -0.004454203702547 + 29 -0.008262780620503 0.000049524856760 -0.005159675203584 + 29 -0.001940142751363 -0.008781675112946 -0.005043454582582 + 29 0.002838954651585 0.004608519516229 0.002819639795361 + 29 -0.014042438848996 -0.002925799455579 -0.005068739110785 + 29 0.001395312933715 -0.006966953284946 0.003145824355016 + 29 0.003111279803364 -0.005177594428119 -0.002856099190071 + 29 -0.000146085796144 -0.006366057041273 -0.005274248987992 + 29 -0.001550084025287 -0.011742253327931 0.009406392109828 + 29 -0.008620481188346 -0.008828464869276 0.007741007313225 + 29 -0.003261721682362 0.001447945368142 0.015237576787245 + 29 0.002389502496910 0.005274846071009 0.006408043985561 + 29 -0.000625598715974 -0.001310324522559 -0.002516910597758 + 29 -0.001167458334710 0.002521120436099 0.013817002127692 + 29 0.013541492522119 -0.001765232166010 -0.003974175984469 + 29 -0.003556995921400 -0.004015210111864 0.007682582171334 + 29 -0.004301351147220 0.006255518565704 -0.000115960736284 + 29 -0.000510773414864 -0.000995227064176 -0.000575242775973 + 29 0.004975525098856 0.001995409482584 0.010874681821599 + 29 0.000844548257272 -0.006680498134097 0.006487574405302 + 29 0.000577039915504 -0.004674374654908 0.009743952695456 + 29 0.007625994029408 -0.004398302547576 0.004649353880413 + 29 -0.004567301509213 -0.009755222042077 0.007719794105883 + 29 0.000839700309686 0.012074301668467 -0.009215360234379 + 29 -0.000218947119562 0.005265738803255 0.007781721061423 + 29 0.001243154882737 -0.002588552372915 -0.010876840270802 + 29 0.001511835957692 0.005740094500382 -0.002325427150343 + 29 -0.002321416596384 -0.004996225793452 0.009930579976551 + 29 0.008411700893473 0.008930938248932 -0.004034460903842 + 29 0.004719251308279 0.005104874762556 -0.001328358523901 + 29 0.008315982305231 -0.001476489681131 -0.012459834759443 + 29 0.007757934093569 -0.003630832206909 -0.005525121920102 + 29 -0.000742077630977 -0.009157207806326 0.006222031387390 + 29 0.000360976455165 -0.003404440844698 0.006708701284118 + 29 0.002228989314493 -0.003694384308342 -0.010253959236054 + 29 -0.000671141195876 0.001754678806458 0.001812006310508 + 29 0.009434858374795 -0.001199054399728 0.002528746414553 + 29 -0.001874886576501 -0.002004421651927 -0.000268325360205 + 29 -0.001005057348038 -0.000004921264287 0.014231874762003 + 29 -0.003043206790721 -0.003709808840291 0.022475748723957 + 29 -0.000010020716300 0.004908017722203 0.012399598442626 + 29 0.003730126686455 -0.003371023614507 0.004495295745115 + 29 0.001359254672484 -0.000938806096856 0.011482171809444 + 29 -0.001745890160298 0.006214650174728 0.002972891558832 + 29 0.001400006349634 -0.007364210593254 0.015833670902588 + 29 0.003733076690811 -0.001357163096091 0.003369590583654 + 29 0.000425063959135 -0.001481500247498 0.009611962393121 + 29 0.009164516700325 -0.000418424168281 0.009160338357109 + 29 -0.000451676382549 0.001090821143363 -0.006757632169083 + 29 0.004535384312965 -0.007551497876725 -0.002493110001620 + 29 -0.010982550765681 0.004857747136488 -0.005162464445011 + 29 -0.007459866176085 -0.002283635134306 -0.004149655177365 + 29 0.006872988341595 0.004603865748744 -0.004404367972728 + 29 -0.007175173889456 0.008468961983200 0.001311936067383 + 29 -0.003875814220484 -0.001844917690644 -0.003281747880868 + 29 0.009938435834890 0.008419199063793 -0.001534717786741 + 29 0.007976551773302 0.003654270315056 -0.004123759197471 + 29 0.007787441571305 0.001101848077825 0.010132145080236 + 29 -0.007357463113023 -0.005582102815605 0.006330118881355 + 29 -0.002726154800812 0.004203652724450 -0.003628954531640 + 29 0.001364384968117 0.008462536670818 0.002668564506821 + 29 0.000540983282996 -0.003697971224317 -0.011506633852683 + 29 -0.002565302040257 0.001902507783729 0.002972669025555 + 29 0.003793580367856 0.007208191521598 -0.000446058733664 + 29 0.003092733780394 -0.000937024990042 -0.002300642235337 + 29 -0.003364113944316 0.007766751127407 0.006058279861442 + 29 -0.003477855285209 0.002008608737164 -0.005024233674306 + 29 0.002692112194049 0.000462490890360 0.007083299674440 + 29 0.000476149338254 -0.001766907658623 -0.001818567119782 + 29 -0.003399475672358 -0.004978716739786 -0.001495316900346 + 29 0.001217957777800 0.003059924235522 0.005664341140217 + 29 -0.003213702399634 -0.005878895789054 -0.001418980579536 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459071E+06 + 29 0.1661455392E+03 -0.1678723550E+04 0.1899796789E+02 + 29 0.1662137953E+03 -0.1678655175E+04 0.1899953272E+02 + 29 0.1661731430E+03 -0.1678528005E+04 0.1899984810E+02 + 29 0.1661947278E+03 -0.1678350239E+04 0.1900172779E+02 + 29 0.1662166550E+03 -0.1678410911E+04 0.1900056849E+02 + 29 0.1662408559E+03 -0.1678232651E+04 0.1900328449E+02 + 29 0.1661582197E+03 -0.1678648292E+04 0.1900148610E+02 + 29 0.1661681995E+03 -0.1678885980E+04 0.1899484094E+02 + 29 0.1662193810E+03 -0.1678533337E+04 0.1899908877E+02 + 29 0.1661684292E+03 -0.1679068285E+04 0.1899512048E+02 + 29 0.1662125356E+03 -0.1678231421E+04 0.1900202027E+02 + 29 0.1662212248E+03 -0.1678539796E+04 0.1900064457E+02 + 29 0.1661760431E+03 -0.1678355930E+04 0.1900069699E+02 + 29 0.1662254163E+03 -0.1678254835E+04 0.1900236774E+02 + 29 0.1662161622E+03 -0.1678648825E+04 0.1899813986E+02 + 29 0.1662411743E+03 -0.1678311447E+04 0.1900242566E+02 + 29 0.1662299656E+03 -0.1678437826E+04 0.1900071175E+02 + 29 0.1661295640E+03 -0.1678667534E+04 0.1900180652E+02 + 29 0.1661683194E+03 -0.1678698540E+04 0.1899725919E+02 + 29 0.1662178026E+03 -0.1678464771E+04 0.1899823762E+02 + 29 0.1661972000E+03 -0.1678413797E+04 0.1899945250E+02 + 29 0.1662135009E+03 -0.1678756413E+04 0.1899693491E+02 + 29 0.1661685028E+03 -0.1678820150E+04 0.1899816726E+02 + 29 0.1661746120E+03 -0.1678462252E+04 0.1900062842E+02 + 29 0.1661598335E+03 -0.1679059693E+04 0.1899389648E+02 + 29 0.1662467607E+03 -0.1678191735E+04 0.1900336557E+02 + 29 0.1662439888E+03 -0.1678202869E+04 0.1900100202E+02 + 29 0.1662191492E+03 -0.1678604383E+04 0.1899794849E+02 + 29 0.1662215289E+03 -0.1678097070E+04 0.1900494801E+02 + 29 0.1661492310E+03 -0.1678699925E+04 0.1899687525E+02 + 29 0.1662472510E+03 -0.1678270852E+04 0.1900118163E+02 + 29 0.1661418375E+03 -0.1678573239E+04 0.1899994220E+02 + 29 0.1661614293E+03 -0.1678495734E+04 0.1900084766E+02 + 29 0.1662420279E+03 -0.1678252917E+04 0.1900495496E+02 + 29 0.1662088030E+03 -0.1678465415E+04 0.1899837942E+02 + 29 0.1661840819E+03 -0.1678496466E+04 0.1899810840E+02 + 29 0.1662610825E+03 -0.1678490920E+04 0.1899810648E+02 + 29 0.1662813861E+03 -0.1678360273E+04 0.1900208247E+02 + 29 0.1661869654E+03 -0.1678404280E+04 0.1899840335E+02 + 29 0.1661749415E+03 -0.1678440952E+04 0.1900048107E+02 + 29 0.1661826257E+03 -0.1678524533E+04 0.1900216949E+02 + 29 0.1662026476E+03 -0.1678440896E+04 0.1899948481E+02 + 29 0.1661826844E+03 -0.1678468985E+04 0.1899826978E+02 + 29 0.1662377402E+03 -0.1678282855E+04 0.1900187086E+02 + 29 0.1661868348E+03 -0.1678633817E+04 0.1899863656E+02 + 29 0.1662142224E+03 -0.1678411378E+04 0.1900079967E+02 + 29 0.1661838325E+03 -0.1678419008E+04 0.1900070761E+02 + 29 0.1661479878E+03 -0.1678817340E+04 0.1899668550E+02 + 29 0.1662563990E+03 -0.1678013096E+04 0.1900247748E+02 + 29 0.1662143910E+03 -0.1678461666E+04 0.1899944875E+02 + 29 0.1662576912E+03 -0.1678355084E+04 0.1899878153E+02 + 29 0.1662620189E+03 -0.1678096676E+04 0.1900277943E+02 + 29 0.1662245604E+03 -0.1678286795E+04 0.1899980823E+02 + 29 0.1661435750E+03 -0.1678543995E+04 0.1899952822E+02 + 29 0.1661721575E+03 -0.1678441053E+04 0.1900003057E+02 + 29 0.1662290960E+03 -0.1678218980E+04 0.1900279726E+02 + 29 0.1662380977E+03 -0.1678203319E+04 0.1900146426E+02 + 29 0.1661482687E+03 -0.1678500114E+04 0.1899931953E+02 + 29 0.1661773341E+03 -0.1678730629E+04 0.1899824770E+02 + 29 0.1661586446E+03 -0.1678452724E+04 0.1900160455E+02 + 29 0.1662010052E+03 -0.1678445088E+04 0.1899953804E+02 + 29 0.1661666371E+03 -0.1678600530E+04 0.1899768270E+02 + 29 0.1662043405E+03 -0.1678292300E+04 0.1900379781E+02 + 29 0.1662120713E+03 -0.1678593451E+04 0.1899798599E+02 + 29 0.1662110240E+03 -0.1678441900E+04 0.1900014631E+02 + 29 0.1662195162E+03 -0.1678410375E+04 0.1899907010E+02 + 29 0.1662149457E+03 -0.1678083329E+04 0.1900430905E+02 + 29 0.1661985971E+03 -0.1678389996E+04 0.1899948191E+02 + 29 0.1661625617E+03 -0.1678668887E+04 0.1899809557E+02 + 29 0.1662333276E+03 -0.1678142168E+04 0.1900365188E+02 + 29 0.1662258295E+03 -0.1678546194E+04 0.1899838495E+02 + 29 0.1661908211E+03 -0.1678467779E+04 0.1899941598E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4600000000E+02, Etot,Ep,Ek (eV) = -0.3576731575E+06 -0.3576792738E+06 0.6116274195E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4600000000E+02 0.65719E+03 0.30000E+03 0.34479E+03 0.10000E+03 0.15860E+05 + TOTAL MOMENTUM + 0.20521E+01 -0.19235E+01 0.87249E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8472576658E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.727176E+03 -0.165258E+01 0.134896E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.165259E+01 0.727057E+03 -0.377023E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.134912E+00 -0.377033E+00 0.728339E+03 + Pressure Internal(Hartree/bohr^3) + -0.4632760339E-02 0.1052845617E-04 -0.8594592223E-06 + 0.1052845617E-04 -0.4632004213E-02 0.2402004330E-05 + -0.8594592223E-06 0.2402004330E-05 -0.4640170502E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997901131209060 0.998680603971180 0.001927568676525 1 1 1 + 29 0.158515390210908 0.173477193728569 0.988339710960698 1 1 1 + 29 0.159061105941883 0.990232122413309 0.245422374606127 1 1 1 + 29 0.007239816526143 0.165572710206046 0.260626616171368 1 1 1 + 29 0.984876875203625 0.999789894438676 0.483766470131188 1 1 1 + 29 0.163354643677473 0.158142263877906 0.499187834364615 1 1 1 + 29 0.173703555163774 0.993477575047184 0.738291723124457 1 1 1 + 29 0.003528370846491 0.163929072167623 0.735427535743138 1 1 1 + 29 0.996761507230497 0.320441517302924 0.011424611966740 1 1 1 + 29 0.153688082743340 0.487884637094220 0.017373032821313 1 1 1 + 29 0.171060782205621 0.334797577815967 0.275739930985794 1 1 1 + 29 0.005084527943447 0.508895038323696 0.259559607369720 1 1 1 + 29 0.000784084110938 0.333943245828913 0.506085136731865 1 1 1 + 29 0.162556609295426 0.498588494708108 0.521244892539197 1 1 1 + 29 0.182574231605873 0.333533997681072 0.740357670564712 1 1 1 + 29 0.991398215641822 0.490285398608793 0.757977859500566 1 1 1 + 29 0.995965916251976 0.677171940912913 0.994640741338055 1 1 1 + 29 0.162529128499286 0.827875021804034 0.995869241692807 1 1 1 + 29 0.172989593772989 0.667090960327881 0.270175609099274 1 1 1 + 29 0.996555118945008 0.827538096262555 0.262061151767826 1 1 1 + 29 0.997622503888917 0.661172258275514 0.515124971211555 1 1 1 + 29 0.178745540657320 0.831690434678334 0.501331582968434 1 1 1 + 29 0.156206983614673 0.657305134443900 0.765433281241221 1 1 1 + 29 0.998643005598798 0.845565938636391 0.731843301552954 1 1 1 + 29 0.336348528263768 0.010502182184612 0.012296306597340 1 1 1 + 29 0.506518169233373 0.159762428080117 0.977446762952006 1 1 1 + 29 0.506293051955109 0.997375094536344 0.239670934740773 1 1 1 + 29 0.325762744649384 0.166337966410324 0.266713427380074 1 1 1 + 29 0.341286055906950 0.006230358244188 0.496889557262333 1 1 1 + 29 0.509971562786456 0.173871661823407 0.493919296770201 1 1 1 + 29 0.511146185913584 0.994700993125790 0.728037012947572 1 1 1 + 29 0.340507210696762 0.158073655670431 0.747846745642592 1 1 1 + 29 0.327682430482702 0.319507393082743 0.015869772664167 1 1 1 + 29 0.501433271904411 0.494317115086858 0.013155709151476 1 1 1 + 29 0.505102717060079 0.330032827091830 0.228969234499540 1 1 1 + 29 0.331867208129080 0.502538378767070 0.257967662689052 1 1 1 + 29 0.343030209156665 0.338452486566667 0.496985849089366 1 1 1 + 29 0.493844879188431 0.491200987288947 0.507419492322220 1 1 1 + 29 0.503555143608834 0.337894185265056 0.766168582664226 1 1 1 + 29 0.336214543876175 0.495602553992487 0.779690518435175 1 1 1 + 29 0.339208753119982 0.674914522911378 0.022184047438200 1 1 1 + 29 0.505742179681555 0.831177436571463 0.014858805777000 1 1 1 + 29 0.496505991516650 0.667547912391831 0.265996617861848 1 1 1 + 29 0.334127027865259 0.840574244503971 0.263366356120148 1 1 1 + 29 0.338869771279645 0.656649363988751 0.521788930054454 1 1 1 + 29 0.498618223141511 0.837223019530942 0.498175947491398 1 1 1 + 29 0.494477273796464 0.660671249666194 0.767768634538641 1 1 1 + 29 0.345637240216694 0.834134200795142 0.761580355588798 1 1 1 + 29 0.661148116878120 0.002199661159084 0.983675004801879 1 1 1 + 29 0.836006364665292 0.159747544696764 0.004304024521558 1 1 1 + 29 0.822911982488018 0.006628252288385 0.235109863850579 1 1 1 + 29 0.654671122113174 0.165421863638296 0.243018386460110 1 1 1 + 29 0.674832317637582 0.006644371431909 0.491591973868941 1 1 1 + 29 0.827003177716176 0.172246785449546 0.502170364639174 1 1 1 + 29 0.823366015469949 0.992443034661561 0.742610856075157 1 1 1 + 29 0.674136353445876 0.178446022713683 0.756874609085564 1 1 1 + 29 0.677066952632465 0.330707713229919 0.997955833102985 1 1 1 + 29 0.845263665037878 0.499157407923855 0.015159942002242 1 1 1 + 29 0.820999445604337 0.324875216392332 0.250394897610928 1 1 1 + 29 0.660128108940526 0.506282662102403 0.239159822622685 1 1 1 + 29 0.661635015766282 0.343656072987792 0.513080367913581 1 1 1 + 29 0.836982828361323 0.496745743231685 0.483921603853696 1 1 1 + 29 0.835991638765887 0.340379916464571 0.755735508376155 1 1 1 + 29 0.666768033617981 0.509411778568210 0.739668492137867 1 1 1 + 29 0.674470257611741 0.665299502610532 0.989607313706814 1 1 1 + 29 0.832492003104996 0.839920457932197 0.014355162141129 1 1 1 + 29 0.829415257347206 0.673798654771538 0.242912770354550 1 1 1 + 29 0.663177692614958 0.838953358218860 0.263149425920664 1 1 1 + 29 0.673466584788161 0.660954564167449 0.495244447809299 1 1 1 + 29 0.836810719209446 0.823178276924080 0.497449086740625 1 1 1 + 29 0.832131856337590 0.672320093059343 0.762262228797804 1 1 1 + 29 0.665561674930034 0.834638136456143 0.756917974944874 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002098868790940 -0.001319396028820 0.001927568676526 1 1 1 + 29 0.158515390210907 0.173477193728569 -0.011660289039302 1 1 1 + 29 0.159061105941882 -0.009767877586692 0.245422374606127 1 1 1 + 29 0.007239816526143 0.165572710206046 0.260626616171368 1 1 1 + 29 -0.015123124796377 -0.000210105561324 0.483766470131188 1 1 1 + 29 0.163354643677473 0.158142263877905 0.499187834364614 1 1 1 + 29 0.173703555163774 -0.006522424952816 0.738291723124458 1 1 1 + 29 0.003528370846491 0.163929072167623 0.735427535743139 1 1 1 + 29 -0.003238492769503 0.320441517302924 0.011424611966740 1 1 1 + 29 0.153688082743340 0.487884637094220 0.017373032821313 1 1 1 + 29 0.171060782205621 0.334797577815967 0.275739930985795 1 1 1 + 29 0.005084527943447 0.508895038323697 0.259559607369720 1 1 1 + 29 0.000784084110938 0.333943245828914 0.506085136731864 1 1 1 + 29 0.162556609295427 0.498588494708108 0.521244892539197 1 1 1 + 29 0.182574231605873 0.333533997681073 0.740357670564713 1 1 1 + 29 -0.008601784358178 0.490285398608793 0.757977859500566 1 1 1 + 29 -0.004034083748024 0.677171940912912 -0.005359258661944 1 1 1 + 29 0.162529128499287 0.827875021804035 -0.004130758307193 1 1 1 + 29 0.172989593772988 0.667090960327881 0.270175609099275 1 1 1 + 29 -0.003444881054992 0.827538096262555 0.262061151767826 1 1 1 + 29 -0.002377496111082 0.661172258275515 0.515124971211554 1 1 1 + 29 0.178745540657320 0.831690434678334 0.501331582968433 1 1 1 + 29 0.156206983614672 0.657305134443900 0.765433281241221 1 1 1 + 29 -0.001356994401202 0.845565938636391 0.731843301552955 1 1 1 + 29 0.336348528263768 0.010502182184611 0.012296306597340 1 1 1 + 29 0.506518169233373 0.159762428080116 -0.022553237047994 1 1 1 + 29 0.506293051955110 -0.002624905463656 0.239670934740773 1 1 1 + 29 0.325762744649383 0.166337966410323 0.266713427380074 1 1 1 + 29 0.341286055906950 0.006230358244189 0.496889557262333 1 1 1 + 29 0.509971562786456 0.173871661823407 0.493919296770201 1 1 1 + 29 0.511146185913584 -0.005299006874211 0.728037012947571 1 1 1 + 29 0.340507210696761 0.158073655670432 0.747846745642594 1 1 1 + 29 0.327682430482702 0.319507393082742 0.015869772664166 1 1 1 + 29 0.501433271904412 0.494317115086858 0.013155709151477 1 1 1 + 29 0.505102717060079 0.330032827091831 0.228969234499540 1 1 1 + 29 0.331867208129079 0.502538378767070 0.257967662689051 1 1 1 + 29 0.343030209156665 0.338452486566666 0.496985849089366 1 1 1 + 29 0.493844879188433 0.491200987288947 0.507419492322221 1 1 1 + 29 0.503555143608834 0.337894185265056 0.766168582664226 1 1 1 + 29 0.336214543876175 0.495602553992487 0.779690518435174 1 1 1 + 29 0.339208753119982 0.674914522911378 0.022184047438201 1 1 1 + 29 0.505742179681555 0.831177436571463 0.014858805777000 1 1 1 + 29 0.496505991516651 0.667547912391831 0.265996617861848 1 1 1 + 29 0.334127027865259 0.840574244503971 0.263366356120147 1 1 1 + 29 0.338869771279645 0.656649363988750 0.521788930054454 1 1 1 + 29 0.498618223141511 0.837223019530942 0.498175947491398 1 1 1 + 29 0.494477273796465 0.660671249666195 0.767768634538640 1 1 1 + 29 0.345637240216694 0.834134200795142 0.761580355588798 1 1 1 + 29 0.661148116878119 0.002199661159085 -0.016324995198120 1 1 1 + 29 0.836006364665292 0.159747544696763 0.004304024521557 1 1 1 + 29 0.822911982488019 0.006628252288386 0.235109863850578 1 1 1 + 29 0.654671122113173 0.165421863638296 0.243018386460110 1 1 1 + 29 0.674832317637583 0.006644371431910 0.491591973868941 1 1 1 + 29 0.827003177716177 0.172246785449546 0.502170364639174 1 1 1 + 29 0.823366015469949 -0.007556965338438 0.742610856075158 1 1 1 + 29 0.674136353445877 0.178446022713683 0.756874609085563 1 1 1 + 29 0.677066952632465 0.330707713229919 -0.002044166897015 1 1 1 + 29 0.845263665037879 0.499157407923855 0.015159942002242 1 1 1 + 29 0.820999445604337 0.324875216392332 0.250394897610929 1 1 1 + 29 0.660128108940527 0.506282662102403 0.239159822622686 1 1 1 + 29 0.661635015766282 0.343656072987792 0.513080367913581 1 1 1 + 29 0.836982828361322 0.496745743231684 0.483921603853696 1 1 1 + 29 0.835991638765887 0.340379916464572 0.755735508376157 1 1 1 + 29 0.666768033617981 0.509411778568209 0.739668492137867 1 1 1 + 29 0.674470257611740 0.665299502610532 -0.010392686293186 1 1 1 + 29 0.832492003104996 0.839920457932196 0.014355162141129 1 1 1 + 29 0.829415257347206 0.673798654771538 0.242912770354550 1 1 1 + 29 0.663177692614957 0.838953358218861 0.263149425920665 1 1 1 + 29 0.673466584788161 0.660954564167450 0.495244447809298 1 1 1 + 29 0.836810719209446 0.823178276924080 0.497449086740625 1 1 1 + 29 0.832131856337590 0.672320093059343 0.762262228797804 1 1 1 + 29 0.665561674930033 0.834638136456142 0.756917974944874 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.259465339063066 -0.016623780631745 0.330165027917508 + 29 -0.496248440635062 0.899039273583976 -0.347787728250989 + 29 -0.433143867069823 -0.469533637807623 -0.178720949433473 + 29 0.642878393681769 -0.116205661852048 0.416892279200648 + 29 -0.423694594457443 -0.092036254340414 -0.423022863448291 + 29 -0.318304322769589 -0.142906888717849 -0.366060250208954 + 29 0.205876702607510 -0.327952124292985 -0.675427381491356 + 29 0.515959590856298 0.171598240040577 -0.539177939013356 + 29 0.075905092804166 -0.647649866608398 0.140021684654806 + 29 -0.679075842901917 -0.433161388111282 0.560145882106931 + 29 0.455545311352227 0.007690820720848 0.590669334668902 + 29 0.178995618599259 0.384680439015677 0.036195858670217 + 29 0.164378486438567 0.141354200553970 0.283071020988900 + 29 -0.496894267500617 -0.268354168716210 0.449350698922302 + 29 0.766844032376086 0.461089128425043 -0.431006614213906 + 29 -0.614035291356984 -0.565496953173535 -0.055356010191058 + 29 -0.067070262267601 0.505138710262115 -0.424078671307096 + 29 -0.360461449317944 -0.447730062042388 -0.157329294350011 + 29 0.261733589822117 -0.040391205563194 0.448882711971049 + 29 -0.501669955796428 -0.052226814879047 0.387421091745539 + 29 -0.174369318249440 -0.286902185679322 0.177819523516704 + 29 0.499902656220852 0.098748946480673 -0.521614367319653 + 29 -0.773073368459143 -0.288843852675963 0.183201271618883 + 29 -0.261519890512277 0.623051438688371 -0.708765136917110 + 29 0.421492239192843 0.647757920719138 0.362637322841835 + 29 0.445435360102403 -0.457974601251854 -0.702231620867139 + 29 0.490467819897791 -0.575890893562204 -0.633509675776540 + 29 -0.529841988500505 0.127554207666482 0.527979936412652 + 29 0.208153358417756 0.366222125465066 -0.044468580110013 + 29 0.490457062880714 0.196498056516465 -0.486212481945425 + 29 0.418280972584421 -0.674306671873279 -0.618652637848907 + 29 0.253500145336135 -0.565837410107875 0.189165579232618 + 29 -0.284065982100623 -0.563394692910576 0.433775619565397 + 29 0.156232399081384 -0.648140280130809 0.394959927144514 + 29 0.332827573541771 0.036933765249660 -0.873566162704981 + 29 0.006365260252585 0.276703106979597 0.338912914906466 + 29 0.228105853590152 0.593567394042852 -0.428317518619586 + 29 -0.581756668675720 -0.784104290963799 0.207569493926005 + 29 0.329493555776022 0.291947147972598 0.290374880772542 + 29 0.429546331036358 -0.291775730364042 0.223888274266951 + 29 0.583307440872257 0.515208699534722 0.505129717712667 + 29 0.186694310451350 -0.006606477154226 0.462854418860177 + 29 -0.310406693500978 0.044752860936147 0.159803996920733 + 29 -0.093679547283322 0.321929119251442 0.672845962103404 + 29 0.502539647882376 -0.492501187080292 0.090139633282614 + 29 -0.329148370527229 0.581153532146757 -0.235934262924842 + 29 -0.598838430185688 -0.313476984560757 0.312748298392809 + 29 0.600135988670092 -0.066931463148298 0.080451213878974 + 29 -0.450199370401085 0.202846897750677 -0.540116660072293 + 29 0.010609123091037 -0.313361938195474 0.568883514709793 + 29 -0.517386915341347 0.189495809840747 -0.721313298246498 + 29 -0.867858659285779 -0.089510464899789 0.158921964075080 + 29 0.456695691566073 0.349242685279277 -0.279162430192634 + 29 -0.284619646547165 -0.051912662248463 0.109422632196159 + 29 -0.698994842243445 -0.664434778571816 -0.250962144448224 + 29 0.161226308403707 0.703512098193185 0.659254702872409 + 29 0.415596391757230 -0.614400053498711 -0.032871210895176 + 29 0.609136135527429 -0.005524665889178 0.128275175259278 + 29 -0.656675557705217 -0.369052181437270 -0.256543308710515 + 29 -0.634223005582603 0.459488310597377 -0.572594765648550 + 29 -0.422310561718484 0.347894330640455 0.669100522976219 + 29 0.384723287915650 -0.117596839221772 -0.400869665207983 + 29 0.211966673045157 0.492413003901989 0.214985388418559 + 29 -0.257046085699231 0.535373049234825 -0.714242744020207 + 29 0.630033611537755 -0.076960480754380 -0.690510732165257 + 29 0.222813308290939 0.091461382392780 0.705239228013593 + 29 -0.182560249722719 0.674370410975769 -0.231718538966219 + 29 -0.415816816910886 0.570197320847508 0.432306925618025 + 29 0.582132219905774 -0.412899537476110 -0.268765613147599 + 29 0.732069983865625 -0.560063607191745 -0.187362024788187 + 29 -0.374048262897356 0.254380047310266 0.521694072727898 + 29 0.076964214303375 0.723237895702236 0.645685802206716 + Velocity (bohr/fs) + 29 0.000528222373991 -0.000146705502953 -0.004247399632522 + 29 -0.007571155154380 -0.000201737491007 -0.004714020450166 + 29 -0.001686115363982 -0.008061096398303 -0.004656909620447 + 29 0.002469528135303 0.004334876603428 0.002511627544459 + 29 -0.012976705470382 -0.002707176786553 -0.004604506833195 + 29 0.001391383538933 -0.006455575140797 0.003035470064580 + 29 0.002840720313813 -0.004738386850617 -0.002476611150043 + 29 -0.000277670894687 -0.005984686061235 -0.004767889600379 + 29 -0.001463355579303 -0.010773581926632 0.008734922753302 + 29 -0.007850716596922 -0.008111204552875 0.007062759176729 + 29 -0.003173351128984 0.001346955241744 0.014046178308570 + 29 0.002176594851666 0.004810841492702 0.005964189235075 + 29 -0.000628427164432 -0.001262076874213 -0.002430235057870 + 29 -0.000952899784504 0.002427476975101 0.012760171457960 + 29 0.012416275800807 -0.001770867038043 -0.003587423990251 + 29 -0.003145717919430 -0.003585288130929 0.007179592277734 + 29 -0.003992583953676 0.005692199538811 0.000008985667689 + 29 -0.000375853442028 -0.000802866260551 -0.000491556029022 + 29 0.004566924765530 0.001873247224066 0.010015715478039 + 29 0.000926199781842 -0.006214320121591 0.005942039238163 + 29 0.000587589179803 -0.004280269103367 0.009036071612699 + 29 0.006971528971391 -0.004130659833480 0.004478339248491 + 29 -0.004045707674659 -0.009018704168952 0.007144599347909 + 29 0.000855469302783 0.011089980269291 -0.008398236083033 + 29 -0.000320462005906 0.004729805223021 0.007157821004107 + 29 0.001033943573648 -0.002284947243366 -0.009948870609350 + 29 0.001272720984157 0.005516045029328 -0.001993363920281 + 29 -0.002017354181029 -0.004698143794314 0.009116774280724 + 29 0.007787290221898 0.008233208077826 -0.003752513032602 + 29 0.004262131727821 0.004703813147842 -0.001105140908882 + 29 0.007638613757283 -0.001191858178177 -0.011449073277193 + 29 0.007165699776945 -0.003227880977651 -0.005206701759952 + 29 -0.000610254596456 -0.008381225159716 0.005680110303761 + 29 0.000293543646807 -0.002998627792350 0.006147377800037 + 29 0.001986479514562 -0.003454550493948 -0.009322472563149 + 29 -0.000626703460012 0.001561383363073 0.001594267643607 + 29 0.008734807664989 -0.001283020979362 0.002477415146550 + 29 -0.001588286399990 -0.001651223544593 -0.000311427694133 + 29 -0.001030555759575 -0.000088104227455 0.013195046373288 + 29 -0.002958660381819 -0.003380645696684 0.020897089973743 + 29 -0.000171958503457 0.004434178765653 0.011422624558808 + 29 0.003425259104746 -0.003142937380521 0.004059993898402 + 29 0.001356310822931 -0.000889627547137 0.010663690035714 + 29 -0.001605926327607 0.005706455141084 0.002585050909359 + 29 0.001166659585400 -0.006729635972471 0.014738724134938 + 29 0.003574918945987 -0.001426073820884 0.003210125349652 + 29 0.000563174296791 -0.001292603779092 0.008875872839023 + 29 0.008380369937140 -0.000373557070075 0.008520031067971 + 29 -0.000294110343355 0.000960888039341 -0.006150408953958 + 29 0.004227753513916 -0.006957943620968 -0.002482604194662 + 29 -0.010101130812967 0.004476151436393 -0.004614559342359 + 29 -0.006717831547285 -0.002106443538667 -0.003910552987888 + 29 0.006284181038553 0.004196533845569 -0.004029958892310 + 29 -0.006614911656846 0.007913480759544 0.001193907311846 + 29 -0.003419495201054 -0.001535856767239 -0.002990669231102 + 29 0.009225915103739 0.007657710099364 -0.001615062758681 + 29 0.007323137676040 0.003578582800842 -0.003839720115037 + 29 0.007092548086044 0.001031211877296 0.009412371619626 + 29 -0.006678455806083 -0.005101563160138 0.005978198052859 + 29 -0.002367653443685 0.003794121703348 -0.003226216332222 + 29 0.001392798822215 0.007794216830914 0.002301515476107 + 29 0.000397924617812 -0.003416843941915 -0.010622127487039 + 29 -0.002455590910597 0.001635354915294 0.002713178808007 + 29 0.003609449367857 0.006575507796458 -0.000217648823281 + 29 0.002709115413905 -0.000852827123357 -0.001955677446662 + 29 -0.003199595551120 0.007218167916112 0.005455726179668 + 29 -0.003193168179454 0.001685890237326 -0.004622596406701 + 29 0.002628773841862 0.000272179169439 0.006486248849382 + 29 0.000281222781526 -0.001532148641889 -0.001622639066660 + 29 -0.003373481636767 -0.004485714204867 -0.001344168375810 + 29 0.001238352473263 0.002781698719470 0.005138357874183 + 29 -0.003019816942787 -0.005683178179255 -0.001502622172722 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459067E+06 + 29 0.1661467156E+03 -0.1678721063E+04 0.1899786813E+02 + 29 0.1662167296E+03 -0.1678659471E+04 0.1899944811E+02 + 29 0.1661737607E+03 -0.1678548911E+04 0.1899989817E+02 + 29 0.1661954031E+03 -0.1678363048E+04 0.1900187698E+02 + 29 0.1662167515E+03 -0.1678399762E+04 0.1900042817E+02 + 29 0.1662417802E+03 -0.1678187260E+04 0.1900312746E+02 + 29 0.1661597135E+03 -0.1678666540E+04 0.1900169155E+02 + 29 0.1661702749E+03 -0.1678924545E+04 0.1899479030E+02 + 29 0.1662244096E+03 -0.1678530999E+04 0.1899908434E+02 + 29 0.1661698429E+03 -0.1679045789E+04 0.1899483817E+02 + 29 0.1662121980E+03 -0.1678243046E+04 0.1900204782E+02 + 29 0.1662260728E+03 -0.1678548701E+04 0.1900078318E+02 + 29 0.1661752338E+03 -0.1678345144E+04 0.1900059034E+02 + 29 0.1662288983E+03 -0.1678226025E+04 0.1900225089E+02 + 29 0.1662203822E+03 -0.1678671490E+04 0.1899804983E+02 + 29 0.1662417215E+03 -0.1678336310E+04 0.1900255132E+02 + 29 0.1662328674E+03 -0.1678462842E+04 0.1900082798E+02 + 29 0.1661300681E+03 -0.1678668903E+04 0.1900187758E+02 + 29 0.1661709694E+03 -0.1678716755E+04 0.1899730205E+02 + 29 0.1662185741E+03 -0.1678474062E+04 0.1899811103E+02 + 29 0.1661979127E+03 -0.1678413964E+04 0.1899940120E+02 + 29 0.1662163817E+03 -0.1678762470E+04 0.1899684241E+02 + 29 0.1661725918E+03 -0.1678837971E+04 0.1899838103E+02 + 29 0.1661776452E+03 -0.1678475619E+04 0.1900064708E+02 + 29 0.1661611173E+03 -0.1679035172E+04 0.1899355212E+02 + 29 0.1662491608E+03 -0.1678149609E+04 0.1900330223E+02 + 29 0.1662438801E+03 -0.1678201430E+04 0.1900090983E+02 + 29 0.1662251887E+03 -0.1678626231E+04 0.1899816487E+02 + 29 0.1662262078E+03 -0.1678056135E+04 0.1900499066E+02 + 29 0.1661505575E+03 -0.1678686723E+04 0.1899669418E+02 + 29 0.1662514624E+03 -0.1678290425E+04 0.1900135703E+02 + 29 0.1661432523E+03 -0.1678583405E+04 0.1900012785E+02 + 29 0.1661612025E+03 -0.1678521010E+04 0.1900096074E+02 + 29 0.1662486866E+03 -0.1678230568E+04 0.1900510571E+02 + 29 0.1662122281E+03 -0.1678458079E+04 0.1899822578E+02 + 29 0.1661840439E+03 -0.1678526671E+04 0.1899812082E+02 + 29 0.1662645757E+03 -0.1678503034E+04 0.1899810087E+02 + 29 0.1662818397E+03 -0.1678341784E+04 0.1900190591E+02 + 29 0.1661873434E+03 -0.1678417401E+04 0.1899827548E+02 + 29 0.1661783024E+03 -0.1678501656E+04 0.1900069868E+02 + 29 0.1661838831E+03 -0.1678511649E+04 0.1900214964E+02 + 29 0.1662014493E+03 -0.1678421373E+04 0.1899922350E+02 + 29 0.1661839468E+03 -0.1678479774E+04 0.1899830998E+02 + 29 0.1662405694E+03 -0.1678305429E+04 0.1900203434E+02 + 29 0.1661871808E+03 -0.1678605575E+04 0.1899832677E+02 + 29 0.1662150181E+03 -0.1678400125E+04 0.1900069229E+02 + 29 0.1661858699E+03 -0.1678432536E+04 0.1900084653E+02 + 29 0.1661486749E+03 -0.1678824058E+04 0.1899651819E+02 + 29 0.1662567130E+03 -0.1678014777E+04 0.1900258319E+02 + 29 0.1662169056E+03 -0.1678437605E+04 0.1899931972E+02 + 29 0.1662641550E+03 -0.1678342985E+04 0.1899885230E+02 + 29 0.1662674488E+03 -0.1678126171E+04 0.1900313520E+02 + 29 0.1662299354E+03 -0.1678294068E+04 0.1899987988E+02 + 29 0.1661477834E+03 -0.1678547065E+04 0.1899966411E+02 + 29 0.1661735972E+03 -0.1678442622E+04 0.1900006636E+02 + 29 0.1662322541E+03 -0.1678201528E+04 0.1900281390E+02 + 29 0.1662392418E+03 -0.1678198068E+04 0.1900139240E+02 + 29 0.1661491496E+03 -0.1678512373E+04 0.1899933905E+02 + 29 0.1661793422E+03 -0.1678720297E+04 0.1899815395E+02 + 29 0.1661614281E+03 -0.1678459916E+04 0.1900175183E+02 + 29 0.1662016427E+03 -0.1678441571E+04 0.1899946662E+02 + 29 0.1661685600E+03 -0.1678605110E+04 0.1899755202E+02 + 29 0.1662063026E+03 -0.1678283196E+04 0.1900391718E+02 + 29 0.1662134074E+03 -0.1678615386E+04 0.1899798102E+02 + 29 0.1662151324E+03 -0.1678425214E+04 0.1900016048E+02 + 29 0.1662206976E+03 -0.1678412299E+04 0.1899893414E+02 + 29 0.1662178739E+03 -0.1678074516E+04 0.1900447423E+02 + 29 0.1661999247E+03 -0.1678388968E+04 0.1899953550E+02 + 29 0.1661646084E+03 -0.1678649620E+04 0.1899807207E+02 + 29 0.1662348217E+03 -0.1678139041E+04 0.1900379370E+02 + 29 0.1662285251E+03 -0.1678564387E+04 0.1899842320E+02 + 29 0.1661909183E+03 -0.1678466163E+04 0.1899938582E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4700000000E+02, Etot,Ep,Ek (eV) = -0.3576741023E+06 -0.3576791342E+06 0.5031843259E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4700000000E+02 0.54067E+03 0.30000E+03 0.34896E+03 0.10000E+03 0.16401E+05 + TOTAL MOMENTUM + 0.18853E+01 -0.17668E+01 0.80147E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9462283813E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726898E+03 -0.171242E+01 0.178774E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.171244E+01 0.726819E+03 -0.352792E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.178789E+00 -0.352785E+00 0.728031E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630989069E-02 0.1090971374E-04 -0.1138999310E-05 + 0.1090971374E-04 -0.4630485371E-02 0.2247578878E-05 + -0.1138999310E-05 0.2247578878E-05 -0.4638207476E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997927584219574 0.998673876813356 0.001626917067016 1 1 1 + 29 0.158165688683174 0.173461500724559 0.988013516318747 1 1 1 + 29 0.158985481100614 0.989859380057720 0.245098403816956 1 1 1 + 29 0.007350519330733 0.165775729945221 0.260797984911271 1 1 1 + 29 0.984274515589215 0.999664256744922 0.483448726793055 1 1 1 + 29 0.163421771480980 0.157842131271695 0.499404063467868 1 1 1 + 29 0.173834626688539 0.993258836726376 0.738125514504247 1 1 1 + 29 0.003511812816135 0.163648707174549 0.735099578067922 1 1 1 + 29 0.996692716089835 0.319943491157606 0.012034327176944 1 1 1 + 29 0.153326618221885 0.487509303184173 0.017861342836087 1 1 1 + 29 0.170909572439296 0.334860355084985 0.276716551205807 1 1 1 + 29 0.005184808057635 0.509116759988612 0.259976542552692 1 1 1 + 29 0.000753621358548 0.333883386307283 0.505912125861023 1 1 1 + 29 0.162515632036436 0.498703603789727 0.522133012133130 1 1 1 + 29 0.183148051049226 0.333448170424762 0.740111176247407 1 1 1 + 29 0.991255769257215 0.490122108532622 0.758480796157005 1 1 1 + 29 0.995780144093091 0.677433933240114 0.994645815350158 1 1 1 + 29 0.162514115134183 0.827840699546867 0.995836496654543 1 1 1 + 29 0.173200796698481 0.667178623383892 0.270871703887279 1 1 1 + 29 0.996601828848090 0.827248583720769 0.262472855495497 1 1 1 + 29 0.997651131501571 0.660974602771738 0.515755361616201 1 1 1 + 29 0.179067246067751 0.831497062967081 0.501650400246981 1 1 1 + 29 0.156023667061339 0.656886460162079 0.765931268831629 1 1 1 + 29 0.998684737955279 0.846078895616826 0.731263106016694 1 1 1 + 29 0.336330634320895 0.010718285351733 0.012793338420073 1 1 1 + 29 0.506563286519751 0.159659043230129 0.976758000960704 1 1 1 + 29 0.506348992725769 0.997636424228473 0.239538099561039 1 1 1 + 29 0.325672344351687 0.166117922151139 0.267345794096804 1 1 1 + 29 0.341647852671828 0.006611850996983 0.496627459881694 1 1 1 + 29 0.510166949770677 0.174089706015178 0.493847066594431 1 1 1 + 29 0.511499579010284 0.994650109030426 0.727242405613412 1 1 1 + 29 0.340839695430345 0.157927039836753 0.747480449605762 1 1 1 + 29 0.327655949215315 0.319120373692301 0.016262663314015 1 1 1 + 29 0.501445872971507 0.494181768301489 0.013581701404084 1 1 1 + 29 0.505193053921742 0.329871425621769 0.228326097574208 1 1 1 + 29 0.331837930001057 0.502609278503064 0.258075661110983 1 1 1 + 29 0.343436065050082 0.338388489940582 0.497163683658449 1 1 1 + 29 0.493774856272969 0.491129442597959 0.507395525923690 1 1 1 + 29 0.503504769037591 0.337888035324975 0.767088796895011 1 1 1 + 29 0.336073530408799 0.495446897006579 0.781150341938864 1 1 1 + 29 0.339196655587048 0.675117762353701 0.022977994126161 1 1 1 + 29 0.505900652059751 0.831030875089517 0.015138031996981 1 1 1 + 29 0.496571428104013 0.667506101465376 0.266741081645260 1 1 1 + 29 0.334052771352003 0.840838182103025 0.263540179334315 1 1 1 + 29 0.338920680276653 0.656338890365310 0.522819254398656 1 1 1 + 29 0.498787281440205 0.837152436712105 0.498403033224208 1 1 1 + 29 0.494507728786928 0.660613144591292 0.768386401475052 1 1 1 + 29 0.346023962960345 0.834117243318262 0.762175659248453 1 1 1 + 29 0.661137543660161 0.002243065889276 0.983250322023618 1 1 1 + 29 0.836203501266090 0.159425169424579 0.004124353431311 1 1 1 + 29 0.822444413670002 0.006835725745902 0.234794543882887 1 1 1 + 29 0.654363822179419 0.165324230515998 0.242743099032758 1 1 1 + 29 0.675122262473486 0.006837685318036 0.491312923700493 1 1 1 + 29 0.826696602896938 0.172616285965169 0.502252755397098 1 1 1 + 29 0.823211391988943 0.992376035181888 0.742404229450724 1 1 1 + 29 0.674565585243307 0.178798313355366 0.756754692619223 1 1 1 + 29 0.677405648572103 0.330878935815306 0.997687512272630 1 1 1 + 29 0.845590252250999 0.499205549159423 0.015817181470319 1 1 1 + 29 0.820692506640848 0.324639824309244 0.250815881546909 1 1 1 + 29 0.660022097768747 0.506456434378743 0.238940086179551 1 1 1 + 29 0.661702936398702 0.344017216326005 0.513234391400913 1 1 1 + 29 0.836998701728651 0.496587180529933 0.483182575106299 1 1 1 + 29 0.835875612305991 0.340452759317259 0.755923096099041 1 1 1 + 29 0.666938198785633 0.509714763026496 0.739660750086868 1 1 1 + 29 0.674592226132812 0.665260258852723 0.989477712948801 1 1 1 + 29 0.832341195487909 0.840256522481474 0.014729507083104 1 1 1 + 29 0.829267582354760 0.673872583385457 0.242591755994745 1 1 1 + 29 0.663303222020897 0.838962069856974 0.263598737516891 1 1 1 + 29 0.673475634878113 0.660885979894978 0.495133728938372 1 1 1 + 29 0.836648241621527 0.822972946976292 0.497356999186727 1 1 1 + 29 0.832192235293988 0.672448072473276 0.762616291424897 1 1 1 + 29 0.665420272605827 0.834367980872407 0.756806068183674 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002072415780427 -0.001326123186644 0.001626917067016 1 1 1 + 29 0.158165688683173 0.173461500724559 -0.011986483681253 1 1 1 + 29 0.158985481100614 -0.010140619942280 0.245098403816957 1 1 1 + 29 0.007350519330733 0.165775729945221 0.260797984911271 1 1 1 + 29 -0.015725484410786 -0.000335743255078 0.483448726793055 1 1 1 + 29 0.163421771480980 0.157842131271695 0.499404063467867 1 1 1 + 29 0.173834626688538 -0.006741163273624 0.738125514504248 1 1 1 + 29 0.003511812816135 0.163648707174549 0.735099578067922 1 1 1 + 29 -0.003307283910165 0.319943491157606 0.012034327176945 1 1 1 + 29 0.153326618221885 0.487509303184173 0.017861342836087 1 1 1 + 29 0.170909572439296 0.334860355084985 0.276716551205807 1 1 1 + 29 0.005184808057636 0.509116759988613 0.259976542552692 1 1 1 + 29 0.000753621358548 0.333883386307283 0.505912125861022 1 1 1 + 29 0.162515632036436 0.498703603789728 0.522133012133131 1 1 1 + 29 0.183148051049227 0.333448170424764 0.740111176247407 1 1 1 + 29 -0.008744230742784 0.490122108532622 0.758480796157006 1 1 1 + 29 -0.004219855906909 0.677433933240114 -0.005354184649841 1 1 1 + 29 0.162514115134183 0.827840699546868 -0.004163503345458 1 1 1 + 29 0.173200796698480 0.667178623383893 0.270871703887279 1 1 1 + 29 -0.003398171151911 0.827248583720769 0.262472855495497 1 1 1 + 29 -0.002348868498427 0.660974602771739 0.515755361616201 1 1 1 + 29 0.179067246067751 0.831497062967081 0.501650400246980 1 1 1 + 29 0.156023667061339 0.656886460162079 0.765931268831629 1 1 1 + 29 -0.001315262044721 0.846078895616826 0.731263106016695 1 1 1 + 29 0.336330634320895 0.010718285351732 0.012793338420073 1 1 1 + 29 0.506563286519751 0.159659043230128 -0.023241999039295 1 1 1 + 29 0.506348992725769 -0.002363575771528 0.239538099561039 1 1 1 + 29 0.325672344351687 0.166117922151139 0.267345794096804 1 1 1 + 29 0.341647852671828 0.006611850996984 0.496627459881694 1 1 1 + 29 0.510166949770677 0.174089706015178 0.493847066594432 1 1 1 + 29 0.511499579010284 -0.005349890969574 0.727242405613412 1 1 1 + 29 0.340839695430344 0.157927039836754 0.747480449605763 1 1 1 + 29 0.327655949215315 0.319120373692300 0.016262663314014 1 1 1 + 29 0.501445872971508 0.494181768301490 0.013581701404085 1 1 1 + 29 0.505193053921742 0.329871425621770 0.228326097574208 1 1 1 + 29 0.331837930001057 0.502609278503064 0.258075661110982 1 1 1 + 29 0.343436065050082 0.338388489940582 0.497163683658448 1 1 1 + 29 0.493774856272970 0.491129442597958 0.507395525923690 1 1 1 + 29 0.503504769037591 0.337888035324975 0.767088796895011 1 1 1 + 29 0.336073530408799 0.495446897006579 0.781150341938863 1 1 1 + 29 0.339196655587048 0.675117762353701 0.022977994126162 1 1 1 + 29 0.505900652059751 0.831030875089516 0.015138031996981 1 1 1 + 29 0.496571428104013 0.667506101465377 0.266741081645261 1 1 1 + 29 0.334052771352003 0.840838182103025 0.263540179334315 1 1 1 + 29 0.338920680276652 0.656338890365309 0.522819254398657 1 1 1 + 29 0.498787281440205 0.837152436712105 0.498403033224208 1 1 1 + 29 0.494507728786929 0.660613144591293 0.768386401475051 1 1 1 + 29 0.346023962960345 0.834117243318263 0.762175659248453 1 1 1 + 29 0.661137543660160 0.002243065889276 -0.016749677976381 1 1 1 + 29 0.836203501266090 0.159425169424579 0.004124353431311 1 1 1 + 29 0.822444413670002 0.006835725745902 0.234794543882886 1 1 1 + 29 0.654363822179419 0.165324230515998 0.242743099032758 1 1 1 + 29 0.675122262473487 0.006837685318036 0.491312923700494 1 1 1 + 29 0.826696602896938 0.172616285965169 0.502252755397099 1 1 1 + 29 0.823211391988943 -0.007623964818112 0.742404229450724 1 1 1 + 29 0.674565585243307 0.178798313355366 0.756754692619222 1 1 1 + 29 0.677405648572103 0.330878935815306 -0.002312487727370 1 1 1 + 29 0.845590252250999 0.499205549159423 0.015817181470319 1 1 1 + 29 0.820692506640848 0.324639824309243 0.250815881546909 1 1 1 + 29 0.660022097768748 0.506456434378742 0.238940086179551 1 1 1 + 29 0.661702936398702 0.344017216326005 0.513234391400914 1 1 1 + 29 0.836998701728651 0.496587180529932 0.483182575106299 1 1 1 + 29 0.835875612305991 0.340452759317260 0.755923096099042 1 1 1 + 29 0.666938198785633 0.509714763026496 0.739660750086868 1 1 1 + 29 0.674592226132811 0.665260258852724 -0.010522287051199 1 1 1 + 29 0.832341195487909 0.840256522481473 0.014729507083103 1 1 1 + 29 0.829267582354760 0.673872583385457 0.242591755994745 1 1 1 + 29 0.663303222020896 0.838962069856974 0.263598737516891 1 1 1 + 29 0.673475634878113 0.660885979894978 0.495133728938372 1 1 1 + 29 0.836648241621526 0.822972946976292 0.497356999186726 1 1 1 + 29 0.832192235293988 0.672448072473276 0.762616291424897 1 1 1 + 29 0.665420272605826 0.834367980872407 0.756806068183674 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.257871690425201 -0.007728967832312 0.310638327760912 + 29 -0.526263081024937 0.908400913354773 -0.346061042838399 + 29 -0.410761455048731 -0.497037913772260 -0.207270980453147 + 29 0.646798149549809 -0.075034529819637 0.405456075163617 + 29 -0.438400508604616 -0.122084388306074 -0.402057095189613 + 29 -0.296141889628566 -0.136456467701985 -0.362422350406357 + 29 0.184877366852989 -0.339312685423353 -0.682414182439028 + 29 0.524199080050734 0.159478790044975 -0.534122394880823 + 29 0.096593259153113 -0.685974139012426 0.164741202301099 + 29 -0.691091176687472 -0.432145982641130 0.567577729724780 + 29 0.419453536921227 0.008118877056894 0.604467476971495 + 29 0.164910397742815 0.380217974350182 0.037823821929573 + 29 0.166763728658380 0.131142524765809 0.245322289117470 + 29 -0.501444906712803 -0.251188564347644 0.472871718405060 + 29 0.792180651844805 0.479462129087771 -0.435723584750727 + 29 -0.612749003484633 -0.558493985206423 -0.037704797817372 + 29 -0.076137166203694 0.504342506682845 -0.426302831262554 + 29 -0.357450961994904 -0.439975870475800 -0.149509940693488 + 29 0.268731926873874 -0.031613393210627 0.456197563373997 + 29 -0.501189092326627 -0.053113773575107 0.391616444769516 + 29 -0.161312700689571 -0.304026138654295 0.182572594605586 + 29 0.495038453286325 0.085649447959210 -0.529417783739987 + 29 -0.781771911261163 -0.308791760394631 0.165816076635166 + 29 -0.259794436469427 0.658770797567019 -0.729388937118309 + 29 0.424339913391466 0.647179462513764 0.385988108191248 + 29 0.428505776329741 -0.449629244257936 -0.712434095515148 + 29 0.486689241276037 -0.547469514628426 -0.633435093360197 + 29 -0.523255918242850 0.095206995016105 0.552325554728832 + 29 0.226256020102333 0.416472436959023 -0.064534567986984 + 29 0.476640691333119 0.193086228792847 -0.491483447304283 + 29 0.413938584674485 -0.692017187878020 -0.640900427514818 + 29 0.273461194023086 -0.562155082021763 0.170905037754724 + 29 -0.259139414610770 -0.555817149501535 0.423208989990090 + 29 0.160714013551110 -0.672628405485164 0.398256050955142 + 29 0.327359977811502 0.039222162779133 -0.894149060356764 + 29 0.014255659506749 0.290112086563055 0.327652946173255 + 29 0.240463045409656 0.584439047524894 -0.415285014306295 + 29 -0.590482422160201 -0.780586774652540 0.177771495112382 + 29 0.317352140240084 0.271065737580471 0.334631436637785 + 29 0.412347916511434 -0.305418438804454 0.248598798613993 + 29 0.575383681607980 0.523179902100334 0.515112358267014 + 29 0.178725581374973 -0.015794417347899 0.443879663207661 + 29 -0.290163156607490 0.034513187558277 0.172854937394822 + 29 -0.118771191516377 0.329038378512238 0.668285319579854 + 29 0.503898082279898 -0.501718354277860 0.095880324643840 + 29 -0.308051287045827 0.580197708373772 -0.215873123703794 + 29 -0.590290858641929 -0.296399517089565 0.314180927171898 + 29 0.613676875013263 -0.076318337970156 0.091509463115403 + 29 -0.438020099085363 0.206782348769600 -0.539328353615364 + 29 0.025447735618472 -0.337584605658565 0.568146158326080 + 29 -0.551778313791633 0.184870971439508 -0.730081288192891 + 29 -0.888954469411949 -0.109061382284868 0.170782514684375 + 29 0.475893047869980 0.354737714116741 -0.288043835729344 + 29 -0.306646001472429 -0.034706342533071 0.112944651377138 + 29 -0.695575729420217 -0.662690912876228 -0.256485281813311 + 29 0.195497866385377 0.723603800430476 0.649761226419686 + 29 0.421969829776887 -0.606641587007584 -0.054628340225188 + 29 0.612554217571321 0.013157345823280 0.138806173299584 + 29 -0.661501541779066 -0.369757624281630 -0.221170664530212 + 29 -0.644990414697848 0.474536437316544 -0.581890053658659 + 29 -0.395608058433065 0.350662327397425 0.661474409841633 + 29 0.385396163725898 -0.132328520147171 -0.434313287449889 + 29 0.179837371599247 0.478565947218274 0.221541236070662 + 29 -0.246260209032397 0.555699190177588 -0.710410716493858 + 29 0.633760459061744 -0.077501783383777 -0.699719751517033 + 29 0.216466043078572 0.110167400568990 0.721791054944243 + 29 -0.186046179442759 0.672938351184393 -0.248167677223526 + 29 -0.389554496994732 0.568414565425089 0.444827793349096 + 29 0.571530593811449 -0.408090077125198 -0.279639103287620 + 29 0.722065670782174 -0.554713278602377 -0.199129443242766 + 29 -0.378091702467998 0.249003944638582 0.532574311081555 + 29 0.066306333449072 0.715620191018657 0.637539204059534 + Velocity (bohr/fs) + 29 0.000556489904328 -0.000131429181073 -0.003990356532080 + 29 -0.006815021954817 -0.000434103442161 -0.004235356928163 + 29 -0.001432914509043 -0.007272838787481 -0.004225259506678 + 29 0.002091296711832 0.004008848376080 0.002194294023605 + 29 -0.011803274731934 -0.002457660839324 -0.004116683081995 + 29 0.001362856691466 -0.005892400784825 0.002889003088808 + 29 0.002556039014535 -0.004261401602840 -0.002088422236526 + 29 -0.000398261434839 -0.005543803528730 -0.004232622355629 + 29 -0.001368152001149 -0.009714328376511 0.007982981714589 + 29 -0.007024011053428 -0.007332811337260 0.006333468957255 + 29 -0.003035842338686 0.001235295536119 0.012739980666429 + 29 0.001952343114519 0.004314529338029 0.005469218003439 + 29 -0.000622923231820 -0.001196996803851 -0.002305424125202 + 29 -0.000738041243124 0.002301672093376 0.011596065614948 + 29 0.011192477532576 -0.001756377717377 -0.003176538729864 + 29 -0.002721180218478 -0.003139168876081 0.006608825970008 + 29 -0.003648347022925 0.005090585780453 0.000125295963691 + 29 -0.000246494632382 -0.000615429605448 -0.000409369924580 + 29 0.004122704484799 0.001730895395083 0.009077044956205 + 29 0.000988942667464 -0.005694706854084 0.005351834593424 + 29 0.000586029484414 -0.003851027199706 0.008251996043598 + 29 0.006267929434971 -0.003820289179218 0.004258985895102 + 29 -0.003502864575962 -0.008203387701394 0.006515832746968 + 29 0.000857684822218 0.010012138739514 -0.007517669565049 + 29 -0.000410828613377 0.004167128966138 0.006472980401619 + 29 0.000829618889836 -0.001974304862958 -0.008945497557349 + 29 0.001034781965744 0.005222299214695 -0.001656964916805 + 29 -0.001708437605585 -0.004346926670035 0.008227055069378 + 29 0.007094531385360 0.007456268381610 -0.003432497287094 + 29 0.003782590695563 0.004267856175218 -0.000880749036645 + 29 0.006903187839698 -0.000906929636671 -0.010345108778368 + 29 0.006510727092822 -0.002810261890953 -0.004833046144177 + 29 -0.000485888570467 -0.007545938350004 0.005100467773811 + 29 0.000226061383330 -0.002573110564912 0.005538531318880 + 29 0.001734149990649 -0.003184237885727 -0.008321423342906 + 29 -0.000578601614676 0.001356457808953 0.001372940178776 + 29 0.007960330845851 -0.001340866663306 0.002392152536332 + 29 -0.001297847712811 -0.001301654778770 -0.000339149789440 + 29 -0.001035817105902 -0.000158432132440 0.012036499633194 + 29 -0.002834045882713 -0.003023664963160 0.019133494274702 + 29 -0.000317455594457 0.003930841352761 0.010353746997410 + 29 0.003096551906486 -0.002884388752420 0.003605191157420 + 29 0.001328724923070 -0.000828226111482 0.009751134724724 + 29 -0.001446152505090 0.005153026020382 0.002190347639478 + 29 0.000933311502731 -0.006045797393497 0.013515122616282 + 29 0.003372040707724 -0.001469999517658 0.003011382294236 + 29 0.000681061725809 -0.001103598614283 0.008068134274350 + 29 0.007532132406783 -0.000323477532073 0.007803834927775 + 29 -0.000147955915273 0.000826406186715 -0.005501921493617 + 29 0.003879148903607 -0.006302793385290 -0.002437305103498 + 29 -0.009132934000206 0.004060793788990 -0.004039716852848 + 29 -0.005929994313757 -0.001907896666682 -0.003638072080370 + 29 0.005645032550391 0.003758538433824 -0.003624327746974 + 29 -0.005995857954533 0.007282175622239 0.001066258542479 + 29 -0.002949611271621 -0.001228362158415 -0.002677738849938 + 29 0.008426913428828 0.006838854536219 -0.001663950533394 + 29 0.006612618536264 0.003455762758481 -0.003515575575236 + 29 0.006347903614998 0.000946341981678 0.008610552133128 + 29 -0.005954189979793 -0.004585211104759 0.005558024983600 + 29 -0.001999142713022 0.003357173595046 -0.002805086329854 + 29 0.001392161482616 0.007064539564545 0.001931311552775 + 29 0.000259586391157 -0.003104716623021 -0.009643786523747 + 29 -0.002309919784222 0.001368790449903 0.002432564569338 + 29 0.003385336250334 0.005890866986448 -0.000003878279504 + 29 0.002314972045045 -0.000762248154248 -0.001605373491085 + 29 -0.002999984110323 0.006603707035099 0.004815864958436 + 29 -0.002882887317665 0.001363422687259 -0.004180812388573 + 29 0.002525946549658 0.000093345066541 0.005838308113425 + 29 0.000099582085709 -0.001294616533764 -0.001415268393059 + 29 -0.003299414171258 -0.003967674308230 -0.001181717098984 + 29 0.001241215582505 0.002486313228182 0.004575597502516 + 29 -0.002794077720595 -0.005419270314308 -0.001557099703563 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459071E+06 + 29 0.1661481408E+03 -0.1678734157E+04 0.1899789000E+02 + 29 0.1662195942E+03 -0.1678674855E+04 0.1899945300E+02 + 29 0.1661741930E+03 -0.1678560219E+04 0.1899990215E+02 + 29 0.1661955412E+03 -0.1678364128E+04 0.1900191624E+02 + 29 0.1662176465E+03 -0.1678423064E+04 0.1900050720E+02 + 29 0.1662431596E+03 -0.1678172869E+04 0.1900316577E+02 + 29 0.1661608380E+03 -0.1678672389E+04 0.1900183395E+02 + 29 0.1661714097E+03 -0.1678925495E+04 0.1899456743E+02 + 29 0.1662303327E+03 -0.1678581100E+04 0.1899940694E+02 + 29 0.1661711333E+03 -0.1679013957E+04 0.1899456158E+02 + 29 0.1662126417E+03 -0.1678290825E+04 0.1900230167E+02 + 29 0.1662298265E+03 -0.1678518875E+04 0.1900070245E+02 + 29 0.1661750681E+03 -0.1678354244E+04 0.1900062473E+02 + 29 0.1662329704E+03 -0.1678234727E+04 0.1900238464E+02 + 29 0.1662236381E+03 -0.1678657750E+04 0.1899781900E+02 + 29 0.1662412825E+03 -0.1678312707E+04 0.1900238801E+02 + 29 0.1662349902E+03 -0.1678454859E+04 0.1900079583E+02 + 29 0.1661303684E+03 -0.1678652563E+04 0.1900186244E+02 + 29 0.1661732164E+03 -0.1678723431E+04 0.1899728604E+02 + 29 0.1662193045E+03 -0.1678485523E+04 0.1899797379E+02 + 29 0.1661993292E+03 -0.1678445706E+04 0.1899952247E+02 + 29 0.1662187854E+03 -0.1678762254E+04 0.1899673683E+02 + 29 0.1661764502E+03 -0.1678840311E+04 0.1899850651E+02 + 29 0.1661805840E+03 -0.1678482411E+04 0.1900063062E+02 + 29 0.1661630188E+03 -0.1679051467E+04 0.1899352252E+02 + 29 0.1662518769E+03 -0.1678136756E+04 0.1900343273E+02 + 29 0.1662434419E+03 -0.1678196240E+04 0.1900077333E+02 + 29 0.1662305095E+03 -0.1678631953E+04 0.1899823763E+02 + 29 0.1662321485E+03 -0.1678078045E+04 0.1900533931E+02 + 29 0.1661515428E+03 -0.1678658911E+04 0.1899646722E+02 + 29 0.1662537009E+03 -0.1678236574E+04 0.1900112214E+02 + 29 0.1661446136E+03 -0.1678588514E+04 0.1900029848E+02 + 29 0.1661610057E+03 -0.1678543939E+04 0.1900108166E+02 + 29 0.1662551590E+03 -0.1678213801E+04 0.1900525300E+02 + 29 0.1662157630E+03 -0.1678467438E+04 0.1899814835E+02 + 29 0.1661834910E+03 -0.1678537422E+04 0.1899798421E+02 + 29 0.1662681846E+03 -0.1678537285E+04 0.1899823250E+02 + 29 0.1662826719E+03 -0.1678342422E+04 0.1900185885E+02 + 29 0.1661879938E+03 -0.1678428225E+04 0.1899814125E+02 + 29 0.1661792917E+03 -0.1678452113E+04 0.1900033931E+02 + 29 0.1661853979E+03 -0.1678511123E+04 0.1900223447E+02 + 29 0.1662007455E+03 -0.1678421530E+04 0.1899908228E+02 + 29 0.1661849588E+03 -0.1678489120E+04 0.1899832355E+02 + 29 0.1662424569E+03 -0.1678301525E+04 0.1900199679E+02 + 29 0.1661883196E+03 -0.1678614883E+04 0.1899825984E+02 + 29 0.1662161296E+03 -0.1678402648E+04 0.1900066798E+02 + 29 0.1661877871E+03 -0.1678440360E+04 0.1900095431E+02 + 29 0.1661492237E+03 -0.1678827159E+04 0.1899636779E+02 + 29 0.1662569824E+03 -0.1678026117E+04 0.1900273244E+02 + 29 0.1662197281E+03 -0.1678442966E+04 0.1899934707E+02 + 29 0.1662715451E+03 -0.1678397278E+04 0.1899927729E+02 + 29 0.1662718956E+03 -0.1678133473E+04 0.1900330468E+02 + 29 0.1662351320E+03 -0.1678306961E+04 0.1899997587E+02 + 29 0.1661510110E+03 -0.1678504545E+04 0.1899955054E+02 + 29 0.1661750579E+03 -0.1678454363E+04 0.1900017748E+02 + 29 0.1662347061E+03 -0.1678156120E+04 0.1900268630E+02 + 29 0.1662400325E+03 -0.1678185930E+04 0.1900129433E+02 + 29 0.1661498682E+03 -0.1678507586E+04 0.1899928921E+02 + 29 0.1661818515E+03 -0.1678730157E+04 0.1899821860E+02 + 29 0.1661636979E+03 -0.1678453445E+04 0.1900179978E+02 + 29 0.1662021006E+03 -0.1678426347E+04 0.1899940242E+02 + 29 0.1661705442E+03 -0.1678600174E+04 0.1899738503E+02 + 29 0.1662083279E+03 -0.1678267790E+04 0.1900400466E+02 + 29 0.1662138571E+03 -0.1678599858E+04 0.1899777869E+02 + 29 0.1662191896E+03 -0.1678415956E+04 0.1900022330E+02 + 29 0.1662215153E+03 -0.1678408974E+04 0.1899878155E+02 + 29 0.1662206889E+03 -0.1678069673E+04 0.1900463360E+02 + 29 0.1662009248E+03 -0.1678381646E+04 0.1899953048E+02 + 29 0.1661669789E+03 -0.1678647722E+04 0.1899817609E+02 + 29 0.1662359376E+03 -0.1678134685E+04 0.1900388869E+02 + 29 0.1662303397E+03 -0.1678547422E+04 0.1899827379E+02 + 29 0.1661911511E+03 -0.1678467891E+04 0.1899936424E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4800000000E+02, Etot,Ep,Ek (eV) = -0.3576749598E+06 -0.3576790060E+06 0.4046191496E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4800000000E+02 0.43476E+03 0.30000E+03 0.35074E+03 0.10000E+03 0.16836E+05 + TOTAL MOMENTUM + 0.17150E+01 -0.16068E+01 0.72901E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1001646355E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726749E+03 -0.176276E+01 0.198997E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.176274E+01 0.726734E+03 -0.370462E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.199038E+00 -0.370456E+00 0.727876E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630042301E-02 0.1123029327E-04 -0.1267918573E-05 + 0.1123029327E-04 -0.4629946106E-02 0.2360155237E-05 + -0.1267918573E-05 0.2360155237E-05 -0.4637220769E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997955210541723 0.998667831767498 0.001345898236510 1 1 1 + 29 0.157853110740004 0.173435007833953 0.987722327048203 1 1 1 + 29 0.158921856227180 0.989525352595680 0.244806462585065 1 1 1 + 29 0.007443047401847 0.165962287524952 0.260946476304159 1 1 1 + 29 0.983729840521092 0.999551060531592 0.483166385191294 1 1 1 + 29 0.163487085218311 0.157569644141682 0.499608961570759 1 1 1 + 29 0.173951949398948 0.993063454767374 0.737987295820408 1 1 1 + 29 0.003489668055202 0.163390328889590 0.734810550446655 1 1 1 + 29 0.996628551094854 0.319497485089963 0.012588283545766 1 1 1 + 29 0.153005493845618 0.487172039182596 0.018296256509616 1 1 1 + 29 0.170765760990555 0.334917623045387 0.277597025734210 1 1 1 + 29 0.005274255397515 0.509314321522802 0.260356850026367 1 1 1 + 29 0.000723548830037 0.333826922445778 0.505749077270875 1 1 1 + 29 0.162484886919880 0.498812169728717 0.522935239888981 1 1 1 + 29 0.183661909407577 0.333363314018849 0.739894629564272 1 1 1 + 29 0.991133773090165 0.489980336186968 0.758941221716212 1 1 1 + 29 0.995611372223792 0.677666640780297 0.994659005610369 1 1 1 + 29 0.162505174308706 0.827815214748947 0.995809568231991 1 1 1 + 29 0.173390235555655 0.667259167634335 0.271498761226477 1 1 1 + 29 0.996651223760357 0.826984688295966 0.262841283557510 1 1 1 + 29 0.997679453859063 0.660798017917498 0.516327856751005 1 1 1 + 29 0.179354654027368 0.831319181421472 0.501952411252751 1 1 1 + 29 0.155866577477555 0.656507934478512 0.766383087924039 1 1 1 + 29 0.998726354860771 0.846538911869783 0.730747458079159 1 1 1 + 29 0.336308604202114 0.010907141109936 0.013239866734925 1 1 1 + 29 0.506598791066004 0.159570566397394 0.976142786362819 1 1 1 + 29 0.506393611404120 0.997882594230951 0.239429400555920 1 1 1 + 29 0.325596719776537 0.165915534859233 0.267912677297661 1 1 1 + 29 0.341975497925385 0.006954953632351 0.496389205428785 1 1 1 + 29 0.510339152528809 0.174286409354428 0.493790910828852 1 1 1 + 29 0.511817033288741 0.994612858284273 0.726529016374647 1 1 1 + 29 0.341139918987773 0.157800556218870 0.747142237146998 1 1 1 + 29 0.327635212142467 0.318774083624454 0.016613262953926 1 1 1 + 29 0.501455240404928 0.494067061849348 0.013963055543558 1 1 1 + 29 0.505271240646047 0.329723384892499 0.227756228609336 1 1 1 + 29 0.331810979994560 0.502670198468602 0.258167794860572 1 1 1 + 29 0.343803789012425 0.338322182002688 0.497334550867568 1 1 1 + 29 0.493718755178523 0.491074493310806 0.507370054783076 1 1 1 + 29 0.503454483565565 0.337878788931846 0.767923131657932 1 1 1 + 29 0.335939133111519 0.495308716166979 0.782479589523017 1 1 1 + 29 0.339177902988533 0.675296519557695 0.023693303196020 1 1 1 + 29 0.506043100613557 0.830897133518957 0.015384331030199 1 1 1 + 29 0.496635116154085 0.667467425908510 0.267418031407325 1 1 1 + 29 0.333986491690575 0.841075012273900 0.263685640992314 1 1 1 + 29 0.338960469894018 0.656061837268294 0.523759016500585 1 1 1 + 29 0.498945915898862 0.837080165918842 0.498614913796806 1 1 1 + 29 0.494543458938994 0.660564002659332 0.768944718724537 1 1 1 + 29 0.346369208022258 0.834102765455651 0.762717913112732 1 1 1 + 29 0.661133738616989 0.002279970783282 0.982872994988872 1 1 1 + 29 0.836383337872491 0.159135043270341 0.003948740896997 1 1 1 + 29 0.822024449808365 0.007022877629265 0.234520998204002 1 1 1 + 29 0.654094849061874 0.165236455461576 0.242488068186346 1 1 1 + 29 0.675380898287137 0.007009623790864 0.491063659093458 1 1 1 + 29 0.826420504078429 0.172954462614800 0.502325792123056 1 1 1 + 29 0.823079374134779 0.992323663213348 0.742220524654251 1 1 1 + 29 0.674955275498366 0.179110618219591 0.756632056614089 1 1 1 + 29 0.677709562668724 0.331043542042566 0.997443371027149 1 1 1 + 29 0.845880550247546 0.499249372831830 0.016415093918565 1 1 1 + 29 0.820420821233701 0.324429628512414 0.251205085575798 1 1 1 + 29 0.659933833531435 0.506608910083260 0.238750927881914 1 1 1 + 29 0.661770305127965 0.344342600420279 0.513361893344123 1 1 1 + 29 0.837008054800640 0.496444028857757 0.482515838352395 1 1 1 + 29 0.835767162239961 0.340512934644255 0.756090100977603 1 1 1 + 29 0.667097018427651 0.509984249250889 0.739667926804788 1 1 1 + 29 0.674695225113139 0.665225427822858 0.989373299954549 1 1 1 + 29 0.832200466569607 0.840562201954477 0.015057166151776 1 1 1 + 29 0.829135100203168 0.673931151315485 0.242303337347215 1 1 1 + 29 0.663423162483658 0.838962429432672 0.264000470488232 1 1 1 + 29 0.673476262111502 0.660828754161452 0.495038145494628 1 1 1 + 29 0.836490084252418 0.822792700874730 0.497276828973828 1 1 1 + 29 0.832252476873328 0.672561711387234 0.762929209252114 1 1 1 + 29 0.665290148245787 0.834111495236167 0.756690998016261 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002044789458277 -0.001332168232502 0.001345898236510 1 1 1 + 29 0.157853110740003 0.173435007833953 -0.012277672951798 1 1 1 + 29 0.158921856227180 -0.010474647404320 0.244806462585065 1 1 1 + 29 0.007443047401846 0.165962287524952 0.260946476304158 1 1 1 + 29 -0.016270159478910 -0.000448939468408 0.483166385191293 1 1 1 + 29 0.163487085218311 0.157569644141681 0.499608961570759 1 1 1 + 29 0.173951949398947 -0.006936545232625 0.737987295820409 1 1 1 + 29 0.003489668055202 0.163390328889590 0.734810550446656 1 1 1 + 29 -0.003371448905146 0.319497485089963 0.012588283545766 1 1 1 + 29 0.153005493845618 0.487172039182595 0.018296256509616 1 1 1 + 29 0.170765760990555 0.334917623045387 0.277597025734211 1 1 1 + 29 0.005274255397516 0.509314321522802 0.260356850026366 1 1 1 + 29 0.000723548830037 0.333826922445778 0.505749077270874 1 1 1 + 29 0.162484886919880 0.498812169728717 0.522935239888982 1 1 1 + 29 0.183661909407577 0.333363314018851 0.739894629564273 1 1 1 + 29 -0.008866226909834 0.489980336186968 0.758941221716212 1 1 1 + 29 -0.004388627776207 0.677666640780297 -0.005340994389630 1 1 1 + 29 0.162505174308706 0.827815214748947 -0.004190431768010 1 1 1 + 29 0.173390235555654 0.667259167634335 0.271498761226477 1 1 1 + 29 -0.003348776239644 0.826984688295966 0.262841283557510 1 1 1 + 29 -0.002320546140936 0.660798017917499 0.516327856751004 1 1 1 + 29 0.179354654027369 0.831319181421473 0.501952411252750 1 1 1 + 29 0.155866577477554 0.656507934478512 0.766383087924039 1 1 1 + 29 -0.001273645139229 0.846538911869783 0.730747458079159 1 1 1 + 29 0.336308604202114 0.010907141109935 0.013239866734925 1 1 1 + 29 0.506598791066003 0.159570566397393 -0.023857213637181 1 1 1 + 29 0.506393611404121 -0.002117405769049 0.239429400555920 1 1 1 + 29 0.325596719776536 0.165915534859233 0.267912677297661 1 1 1 + 29 0.341975497925385 0.006954953632352 0.496389205428785 1 1 1 + 29 0.510339152528809 0.174286409354428 0.493790910828852 1 1 1 + 29 0.511817033288741 -0.005387141715727 0.726529016374647 1 1 1 + 29 0.341139918987772 0.157800556218870 0.747142237146999 1 1 1 + 29 0.327635212142468 0.318774083624454 0.016613262953926 1 1 1 + 29 0.501455240404930 0.494067061849348 0.013963055543558 1 1 1 + 29 0.505271240646047 0.329723384892499 0.227756228609337 1 1 1 + 29 0.331810979994559 0.502670198468602 0.258167794860571 1 1 1 + 29 0.343803789012425 0.338322182002688 0.497334550867567 1 1 1 + 29 0.493718755178525 0.491074493310806 0.507370054783076 1 1 1 + 29 0.503454483565565 0.337878788931847 0.767923131657932 1 1 1 + 29 0.335939133111519 0.495308716166979 0.782479589523016 1 1 1 + 29 0.339177902988533 0.675296519557695 0.023693303196020 1 1 1 + 29 0.506043100613556 0.830897133518957 0.015384331030199 1 1 1 + 29 0.496635116154086 0.667467425908510 0.267418031407325 1 1 1 + 29 0.333986491690575 0.841075012273900 0.263685640992313 1 1 1 + 29 0.338960469894017 0.656061837268293 0.523759016500585 1 1 1 + 29 0.498945915898862 0.837080165918842 0.498614913796805 1 1 1 + 29 0.494543458938994 0.660564002659332 0.768944718724537 1 1 1 + 29 0.346369208022258 0.834102765455651 0.762717913112732 1 1 1 + 29 0.661133738616987 0.002279970783282 -0.017127005011127 1 1 1 + 29 0.836383337872491 0.159135043270341 0.003948740896997 1 1 1 + 29 0.822024449808365 0.007022877629265 0.234520998204002 1 1 1 + 29 0.654094849061873 0.165236455461576 0.242488068186345 1 1 1 + 29 0.675380898287138 0.007009623790864 0.491063659093458 1 1 1 + 29 0.826420504078429 0.172954462614799 0.502325792123057 1 1 1 + 29 0.823079374134779 -0.007676336786652 0.742220524654251 1 1 1 + 29 0.674955275498366 0.179110618219591 0.756632056614088 1 1 1 + 29 0.677709562668724 0.331043542042566 -0.002556628972851 1 1 1 + 29 0.845880550247546 0.499249372831829 0.016415093918566 1 1 1 + 29 0.820420821233701 0.324429628512414 0.251205085575798 1 1 1 + 29 0.659933833531435 0.506608910083260 0.238750927881915 1 1 1 + 29 0.661770305127965 0.344342600420279 0.513361893344124 1 1 1 + 29 0.837008054800639 0.496444028857756 0.482515838352396 1 1 1 + 29 0.835767162239961 0.340512934644256 0.756090100977604 1 1 1 + 29 0.667097018427651 0.509984249250889 0.739667926804788 1 1 1 + 29 0.674695225113138 0.665225427822859 -0.010626700045451 1 1 1 + 29 0.832200466569608 0.840562201954476 0.015057166151776 1 1 1 + 29 0.829135100203168 0.673931151315485 0.242303337347215 1 1 1 + 29 0.663423162483657 0.838962429432672 0.264000470488232 1 1 1 + 29 0.673476262111502 0.660828754161453 0.495038145494627 1 1 1 + 29 0.836490084252417 0.822792700874729 0.497276828973828 1 1 1 + 29 0.832252476873328 0.672561711387234 0.762929209252114 1 1 1 + 29 0.665290148245787 0.834111495236166 0.756690998016261 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.255011534951031 -0.000239518364968 0.292199706135349 + 29 -0.554583996293608 0.914548350997108 -0.343568517333813 + 29 -0.392046863720366 -0.517498277799102 -0.234786075987123 + 29 0.647900176801967 -0.038609161382101 0.394879168159265 + 29 -0.453852679369958 -0.149313626069243 -0.381225703868930 + 29 -0.282621702237033 -0.130947699252492 -0.360344243933949 + 29 0.165558821349720 -0.350511394789422 -0.688195518815757 + 29 0.531768243427372 0.148149705804379 -0.532183791991368 + 29 0.111651407380223 -0.719155561137392 0.188040638386020 + 29 -0.702128247085902 -0.430477740974587 0.571272756525570 + 29 0.385227589104398 0.010042745214321 0.623573675912741 + 29 0.156274056605862 0.377583852164878 0.037843937385691 + 29 0.169842004488299 0.123233751858429 0.212041424947459 + 29 -0.503459231603284 -0.233938287282346 0.500874335197379 + 29 0.816157075558317 0.492567209568639 -0.443394077386199 + 29 -0.611339785315700 -0.550626074656247 -0.023777451718689 + 29 -0.086188895591753 0.504042056348906 -0.429896832807865 + 29 -0.355081971354994 -0.433752772155360 -0.142596885456358 + 29 0.273720736053836 -0.020661208797430 0.462305143474021 + 29 -0.501313233335583 -0.055953694119735 0.400490019908550 + 29 -0.148765786045346 -0.319392672844086 0.191966144455811 + 29 0.493454479206230 0.070485195861199 -0.532262306012705 + 29 -0.789038937223612 -0.330132506388325 0.153840303429491 + 29 -0.262443139600245 0.694817680794272 -0.747277282656768 + 29 0.425311541176869 0.644029319133628 0.407833877929213 + 29 0.418990369640430 -0.436744943550674 -0.725324836643531 + 29 0.482337185701817 -0.516464210649667 -0.638389427493399 + 29 -0.519517173503509 0.065180487457329 0.580821080632219 + 29 0.235611782482402 0.455487487637147 -0.080636464279371 + 29 0.461395750788629 0.187010846295802 -0.498649380871962 + 29 0.418268340217185 -0.704997502102186 -0.664074993859724 + 29 0.291297947849943 -0.560821572501063 0.152590287270472 + 29 -0.236045597019161 -0.550635145654458 0.417929321956648 + 29 0.159799249054036 -0.695356221450464 0.404189475779690 + 29 0.328499987018700 0.042679519544567 -0.915613510007879 + 29 0.020663741623775 0.299085140963983 0.318750691067119 + 29 0.249501034193983 0.576020735191987 -0.403221508247672 + 29 -0.598906695638488 -0.779185131301810 0.153518632264236 + 29 0.304160139683858 0.248595843014328 0.375245880614816 + 29 0.401777397848631 -0.331421047226219 0.273842966851731 + 29 0.569705262080326 0.529551372507014 0.526979874780369 + 29 0.174166265152880 -0.026982023579802 0.427710453800523 + 29 -0.268854096099226 0.026499267435845 0.189093940165361 + 29 -0.145562387896874 0.336269690032024 0.664911808185437 + 29 0.502920144475663 -0.505415611097287 0.105396516989200 + 29 -0.289713700530066 0.579932698266629 -0.196413070629287 + 29 -0.584855378488936 -0.281471206370276 0.316433710573442 + 29 0.626882417203033 -0.084805741476634 0.100361825158662 + 29 -0.423689352604554 0.211425603269649 -0.537876072251022 + 29 0.041273081667989 -0.362232738007613 0.565130824572404 + 29 -0.584758420089615 0.183792270197015 -0.733957448257036 + 29 -0.903803001213710 -0.121580870483989 0.187531375929515 + 29 0.488844942217215 0.358213838958621 -0.297085933610544 + 29 -0.327624508093244 -0.016038091799021 0.116079893526128 + 29 -0.692746069227901 -0.658656849259753 -0.262158832446610 + 29 0.223482382103232 0.741898781436871 0.636192563568899 + 29 0.427791540292405 -0.600036922354447 -0.079054602294227 + 29 0.620280845932643 0.028279539674351 0.151879458179446 + 29 -0.667158496437705 -0.369348618022876 -0.189363074463345 + 29 -0.653536191584738 0.488697304320221 -0.589378342132524 + 29 -0.372030248747307 0.351364174099983 0.651990338404232 + 29 0.386913131583673 -0.147488977156855 -0.466109427202148 + 29 0.149145785597093 0.464155704672202 0.229823082883365 + 29 -0.237105365127890 0.573701135578944 -0.710190542075073 + 29 0.636802876519578 -0.079666333204636 -0.711675349471448 + 29 0.211866062102186 0.130539219073729 0.736619404634899 + 29 -0.193882727417004 0.672885299396019 -0.265647179340492 + 29 -0.363434528446451 0.562459137167405 0.458444514274206 + 29 0.561772006381772 -0.402336450451909 -0.289655410922434 + 29 0.712547841511932 -0.551898297034041 -0.210414336077730 + 29 -0.384269162356953 0.244717530002746 0.541393585472670 + 29 0.055177636146262 0.705026252036771 0.629507295598096 + Velocity (bohr/fs) + 29 0.000576468161390 -0.000118463228282 -0.003712412935868 + 29 -0.006051238618301 -0.000644595652827 -0.003758232098753 + 29 -0.001193482127693 -0.006476775916662 -0.003782960142285 + 29 0.001725000117067 0.003662222851793 0.001886411043156 + 29 -0.010614645208243 -0.002198438420288 -0.003637451351637 + 29 0.001319005534031 -0.005323402434808 0.002726993089856 + 29 0.002277101419641 -0.003781897034654 -0.001711986791561 + 29 -0.000506928561479 -0.005085069954827 -0.003704146363535 + 29 -0.001273067693879 -0.008644176397132 0.007213407593427 + 29 -0.006198556255711 -0.006552139445030 0.005605247659517 + 29 -0.002871786542260 0.001121200816625 0.011420724142942 + 29 0.001731955421274 0.003820912984249 0.004964718105093 + 29 -0.000612752360581 -0.001123695320962 -0.002159783876160 + 29 -0.000533705845820 0.002160173907035 0.010414993966436 + 29 0.009960941236126 -0.001730843243479 -0.002769119742216 + 29 -0.002307646994144 -0.002703619815164 0.006020151589608 + 29 -0.003296489078863 0.004492528492777 0.000231260327474 + 29 -0.000126619482971 -0.000440140754278 -0.000332370418437 + 29 0.003675918322064 0.001581672608450 0.008131130007929 + 29 0.001036918944732 -0.005165259228298 0.004759800295603 + 29 0.000575558124621 -0.003417695654691 0.007455136605649 + 29 0.005566225925447 -0.003496520194087 0.004019625563425 + 29 -0.002971212509352 -0.007374703670715 0.005883350704518 + 29 0.000851732006663 0.008922140352992 -0.006636182767535 + 29 -0.000490098586777 0.003613762400663 0.005779417454916 + 29 0.000638571795811 -0.001674511678592 -0.007940338514616 + 29 0.000808551169679 0.004896213842283 -0.001333042792957 + 29 -0.001411241121046 -0.003976159432712 0.007328532757507 + 29 0.006390284365355 0.006663163452403 -0.003102490950615 + 29 0.003312345064009 0.003830195725946 -0.000665543644185 + 29 0.006165498292057 -0.000633623045663 -0.009231686258419 + 29 0.005845131470072 -0.002402530911583 -0.004440701796308 + 29 -0.000374157509790 -0.006712610462555 0.004524427527728 + 29 0.000161732304052 -0.002153243928794 0.004928213009739 + 29 0.001487630886469 -0.002907766432576 -0.007321690255895 + 29 -0.000531109282876 0.001153194212577 0.001160351132451 + 29 0.007174011582850 -0.001378684653108 0.002288146880662 + 29 -0.001017663462786 -0.000970390487700 -0.000353889228263 + 29 -0.001027369264865 -0.000215302762814 0.010851780990230 + 29 -0.002689515750723 -0.002663245813010 0.017333249465505 + 29 -0.000445631524768 0.003431490300195 0.009275554509396 + 29 0.002768443491235 -0.002617929406858 0.003160075282980 + 29 0.001285252604691 -0.000761754923280 0.008820555204622 + 29 -0.001279285881473 0.004596322947145 0.001809828284370 + 29 0.000711071566259 -0.005361609641789 0.012266482383157 + 29 0.003149265993714 -0.001496105450804 0.002795785057489 + 29 0.000780503782058 -0.000924731960448 0.007252808441410 + 29 0.006681681508545 -0.000272180646270 0.007072488401020 + 29 -0.000016548954196 0.000694454462673 -0.004857273572100 + 29 0.003519534671019 -0.005637483572435 -0.002372338134244 + 29 -0.008152102654125 0.003643407319360 -0.003474187024404 + 29 -0.005148652253346 -0.001703927361940 -0.003358461189368 + 29 0.005002860753417 0.003321298646918 -0.003216723060008 + 29 -0.005367258035601 0.006631194328766 0.000938551435253 + 29 -0.002492942582111 -0.000936379744924 -0.002364764281959 + 29 0.007608162773854 0.006020226769823 -0.001689768958026 + 29 0.005898776782643 0.003308834588632 -0.003179636925066 + 29 0.005605503897556 0.000855165422189 0.007792784186318 + 29 -0.005234235256638 -0.004069700079139 0.005112102775445 + 29 -0.001640647669607 0.002921912091095 -0.002391207814862 + 29 0.001371535277456 0.006330104639528 0.001576898672619 + 29 0.000130340088536 -0.002785880469728 -0.008649144069396 + 29 -0.002146287429115 0.001115985847237 0.002150957264395 + 29 0.003145689551932 0.005203928547447 0.000191070083802 + 29 0.001931772836479 -0.000671850974249 -0.001266993794686 + 29 -0.002787614694587 0.005974100458293 0.004180982421742 + 29 -0.002570379528500 0.001055885004249 -0.003732699161237 + 29 0.002400878056717 -0.000069998773802 0.005187093934572 + 29 -0.000064657976146 -0.001066635579850 -0.001209417688405 + 29 -0.003197835014822 -0.003457614784028 -0.001018850470058 + 29 0.001233504168463 0.002194047618996 0.004015084755926 + 29 -0.002558278680310 -0.005124252446102 -0.001589981948315 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459063E+06 + 29 0.1661495502E+03 -0.1678737749E+04 0.1899784664E+02 + 29 0.1662222509E+03 -0.1678680154E+04 0.1899941340E+02 + 29 0.1661745604E+03 -0.1678560874E+04 0.1899981080E+02 + 29 0.1661957828E+03 -0.1678357982E+04 0.1900190306E+02 + 29 0.1662185260E+03 -0.1678438924E+04 0.1900056204E+02 + 29 0.1662453498E+03 -0.1678198675E+04 0.1900343856E+02 + 29 0.1661614486E+03 -0.1678654838E+04 0.1900180736E+02 + 29 0.1661724593E+03 -0.1678925584E+04 0.1899434967E+02 + 29 0.1662345535E+03 -0.1678564196E+04 0.1899933044E+02 + 29 0.1661737095E+03 -0.1679054651E+04 0.1899476287E+02 + 29 0.1662115889E+03 -0.1678263359E+04 0.1900210821E+02 + 29 0.1662338509E+03 -0.1678520124E+04 0.1900081856E+02 + 29 0.1661750841E+03 -0.1678364953E+04 0.1900066315E+02 + 29 0.1662364806E+03 -0.1678230243E+04 0.1900246810E+02 + 29 0.1662271088E+03 -0.1678668151E+04 0.1899777364E+02 + 29 0.1662411974E+03 -0.1678311413E+04 0.1900235913E+02 + 29 0.1662368666E+03 -0.1678453214E+04 0.1900079451E+02 + 29 0.1661311550E+03 -0.1678660220E+04 0.1900196019E+02 + 29 0.1661749576E+03 -0.1678707752E+04 0.1899716017E+02 + 29 0.1662198869E+03 -0.1678490604E+04 0.1899782539E+02 + 29 0.1661998021E+03 -0.1678434321E+04 0.1899941282E+02 + 29 0.1662214376E+03 -0.1678779865E+04 0.1899676691E+02 + 29 0.1661794734E+03 -0.1678820221E+04 0.1899849540E+02 + 29 0.1661832305E+03 -0.1678477865E+04 0.1900056264E+02 + 29 0.1661649010E+03 -0.1679071265E+04 0.1899349480E+02 + 29 0.1662547988E+03 -0.1678145837E+04 0.1900369634E+02 + 29 0.1662430328E+03 -0.1678189694E+04 0.1900063258E+02 + 29 0.1662348479E+03 -0.1678605594E+04 0.1899814125E+02 + 29 0.1662372654E+03 -0.1678074524E+04 0.1900551972E+02 + 29 0.1661535447E+03 -0.1678682543E+04 0.1899657725E+02 + 29 0.1662570984E+03 -0.1678253895E+04 0.1900129380E+02 + 29 0.1661453401E+03 -0.1678564989E+04 0.1900027318E+02 + 29 0.1661603683E+03 -0.1678530853E+04 0.1900100249E+02 + 29 0.1662614878E+03 -0.1678217814E+04 0.1900554256E+02 + 29 0.1662190375E+03 -0.1678471745E+04 0.1899808190E+02 + 29 0.1661826222E+03 -0.1678527488E+04 0.1899776789E+02 + 29 0.1662704163E+03 -0.1678524178E+04 0.1899811172E+02 + 29 0.1662842302E+03 -0.1678379145E+04 0.1900201814E+02 + 29 0.1661882675E+03 -0.1678425057E+04 0.1899794752E+02 + 29 0.1661810262E+03 -0.1678443121E+04 0.1900026692E+02 + 29 0.1661869052E+03 -0.1678519609E+04 0.1900239103E+02 + 29 0.1662005091E+03 -0.1678445870E+04 0.1899911371E+02 + 29 0.1661854325E+03 -0.1678479144E+04 0.1899823100E+02 + 29 0.1662436937E+03 -0.1678281211E+04 0.1900188786E+02 + 29 0.1661896779E+03 -0.1678643458E+04 0.1899835513E+02 + 29 0.1662173304E+03 -0.1678416479E+04 0.1900073204E+02 + 29 0.1661887555E+03 -0.1678422227E+04 0.1900089444E+02 + 29 0.1661498520E+03 -0.1678842529E+04 0.1899628253E+02 + 29 0.1662566851E+03 -0.1678017286E+04 0.1900274343E+02 + 29 0.1662225850E+03 -0.1678452101E+04 0.1899941939E+02 + 29 0.1662766935E+03 -0.1678362493E+04 0.1899916921E+02 + 29 0.1662746652E+03 -0.1678085620E+04 0.1900312627E+02 + 29 0.1662391508E+03 -0.1678286438E+04 0.1899989889E+02 + 29 0.1661547195E+03 -0.1678492420E+04 0.1899966982E+02 + 29 0.1661759050E+03 -0.1678438763E+04 0.1900011060E+02 + 29 0.1662375769E+03 -0.1678150858E+04 0.1900278707E+02 + 29 0.1662410448E+03 -0.1678191874E+04 0.1900132499E+02 + 29 0.1661506206E+03 -0.1678504401E+04 0.1899927510E+02 + 29 0.1661840674E+03 -0.1678728829E+04 0.1899821774E+02 + 29 0.1661654587E+03 -0.1678432204E+04 0.1900176048E+02 + 29 0.1662027840E+03 -0.1678432455E+04 0.1899947429E+02 + 29 0.1661725866E+03 -0.1678610739E+04 0.1899734516E+02 + 29 0.1662103823E+03 -0.1678261717E+04 0.1900414508E+02 + 29 0.1662144854E+03 -0.1678604716E+04 0.1899771689E+02 + 29 0.1662230758E+03 -0.1678418899E+04 0.1900035381E+02 + 29 0.1662225960E+03 -0.1678413448E+04 0.1899873345E+02 + 29 0.1662228534E+03 -0.1678049088E+04 0.1900468880E+02 + 29 0.1662020635E+03 -0.1678378927E+04 0.1899953929E+02 + 29 0.1661690920E+03 -0.1678644602E+04 0.1899826954E+02 + 29 0.1662367886E+03 -0.1678120727E+04 0.1900393487E+02 + 29 0.1662324960E+03 -0.1678558910E+04 0.1899830402E+02 + 29 0.1661910873E+03 -0.1678463778E+04 0.1899930052E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.4900000000E+02, Etot,Ep,Ek (eV) = -0.3576756858E+06 -0.3576788925E+06 0.3206708297E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.4900000000E+02 0.34456E+03 0.30000E+03 0.35062E+03 0.10000E+03 0.17180E+05 + TOTAL MOMENTUM + 0.15517E+01 -0.14531E+01 0.65945E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1019970301E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726491E+03 -0.179085E+01 0.221047E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.179086E+01 0.726521E+03 -0.361070E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.221050E+00 -0.361081E+00 0.727603E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628397093E-02 0.1140936496E-04 -0.1408277550E-05 + 0.1140936496E-04 -0.4628591012E-02 0.2300373844E-05 + -0.1408277550E-05 0.2300373844E-05 -0.4635483527E-02 + Position (normalized), move_x, move_y, move_z + 29 0.997983666174258 0.998662352066900 0.001085171517175 1 1 1 + 29 0.157576991314082 0.173398790957372 0.987465084463256 1 1 1 + 29 0.158869372675059 0.989229284108306 0.244546363443832 1 1 1 + 29 0.007518336714025 0.166132010881054 0.261073265383959 1 1 1 + 29 0.983241865234123 0.999450380711308 0.482917920248483 1 1 1 + 29 0.163550091505472 0.157324241760859 0.499802008523118 1 1 1 + 29 0.174056155486105 0.992890913235846 0.737875687439819 1 1 1 + 29 0.003462496051538 0.163154003942223 0.734559038843684 1 1 1 + 29 0.996568865148014 0.319102538713991 0.013086966398506 1 1 1 + 29 0.152723588992651 0.486871875461269 0.018679306254423 1 1 1 + 29 0.170630189442085 0.334969431591897 0.278383156345721 1 1 1 + 29 0.005353302090709 0.509488479162692 0.260701034678464 1 1 1 + 29 0.000694009479834 0.333774067121437 0.505596952596696 1 1 1 + 29 0.162463710232138 0.498913757243601 0.523652852929509 1 1 1 + 29 0.184117105530345 0.333279784590387 0.739707083727734 1 1 1 + 29 0.991031268820208 0.489859085708271 0.759359305738073 1 1 1 + 29 0.995459443725715 0.677870990819742 0.994679562741795 1 1 1 + 29 0.162501796902957 0.827797880263012 0.995787994454438 1 1 1 + 29 0.173558410004070 0.667332497088450 0.272058264642526 1 1 1 + 29 0.996702705956601 0.826746079240252 0.263167444344534 1 1 1 + 29 0.997707124922934 0.660642110770152 0.516843275905193 1 1 1 + 29 0.179608758767014 0.831156902486050 0.502236976767059 1 1 1 + 29 0.155734611365870 0.656169008922320 0.766789815312687 1 1 1 + 29 0.998767599072337 0.846946889904241 0.730294700145809 1 1 1 + 29 0.336282954867674 0.011069851791595 0.013636718114348 1 1 1 + 29 0.506625410253400 0.159496137636435 0.975599282055013 1 1 1 + 29 0.506427652976404 0.998112754512118 0.239343571093084 1 1 1 + 29 0.325535051148176 0.165731099759101 0.268415233320519 1 1 1 + 29 0.342269534253224 0.007260079738516 0.496174719118489 1 1 1 + 29 0.510489192694433 0.174462328264803 0.493749945042037 1 1 1 + 29 0.512099392181210 0.994588466738078 0.725895242721131 1 1 1 + 29 0.341408341576279 0.157693308576754 0.746832426210230 1 1 1 + 29 0.327619549139970 0.318467334476975 0.016922904650598 1 1 1 + 29 0.501461607168734 0.493972289033549 0.014300866408844 1 1 1 + 29 0.505337778736658 0.329588542305350 0.227257656864091 1 1 1 + 29 0.331786260804509 0.502721467501354 0.258244989004490 1 1 1 + 29 0.344133991873177 0.338254364007152 0.497497588698484 1 1 1 + 29 0.493675852442356 0.491035037739196 0.507343883523489 1 1 1 + 29 0.503404820973820 0.337867089502471 0.768672377213489 1 1 1 + 29 0.335811879704464 0.495187801984509 0.783679750957860 1 1 1 + 29 0.339153302131208 0.675451596373347 0.024331558631129 1 1 1 + 29 0.506169981283497 0.830776188693640 0.015599175935247 1 1 1 + 29 0.496696464460158 0.667431993807835 0.268028248943667 1 1 1 + 29 0.333928315471110 0.841285337371088 0.263804284226732 1 1 1 + 29 0.338989857181861 0.655817283849800 0.524609279473473 1 1 1 + 29 0.499093659145996 0.837006887445529 0.498811016963994 1 1 1 + 29 0.494583660435314 0.660523181642122 0.769444790389448 1 1 1 + 29 0.346673993238988 0.834090764106239 0.763207734393040 1 1 1 + 29 0.661135933687987 0.002310626192368 0.982541509079718 1 1 1 + 29 0.836545900720474 0.158876724394276 0.003778162517438 1 1 1 + 29 0.821651332833537 0.007190176204515 0.234287562199464 1 1 1 + 29 0.653862933315651 0.165158463204813 0.242253005006289 1 1 1 + 29 0.675608967948058 0.007160799294982 0.490843513256953 1 1 1 + 29 0.826174446874989 0.173261404576667 0.502389716471238 1 1 1 + 29 0.822968864990430 0.992284939072962 0.742059143775099 1 1 1 + 29 0.675305748653000 0.179383993723350 0.756508107762128 1 1 1 + 29 0.677979513625498 0.331200837220945 0.997223513740133 1 1 1 + 29 0.846135586124785 0.499288744297796 0.016954368045934 1 1 1 + 29 0.820183291797548 0.324243901774916 0.251561881244887 1 1 1 + 29 0.659862486649830 0.506740693861676 0.238591141648103 1 1 1 + 29 0.661836366802027 0.344633043296717 0.513464505306128 1 1 1 + 29 0.837011381920600 0.496316154942184 0.481920421517656 1 1 1 + 29 0.835666809804134 0.340561328483616 0.756236981312247 1 1 1 + 29 0.667244228555737 0.510221029468470 0.739688632590619 1 1 1 + 29 0.674780159489642 0.665194897539791 0.989292822888939 1 1 1 + 29 0.832070001185343 0.840837715431269 0.015339630110922 1 1 1 + 29 0.829017521869388 0.673975305615280 0.242047050113576 1 1 1 + 29 0.663536792482194 0.838955259995956 0.264355680535948 1 1 1 + 29 0.673469344598907 0.660782211790752 0.494957240853154 1 1 1 + 29 0.836337138857487 0.822636571424924 0.497208320223033 1 1 1 + 29 0.832312237281109 0.672661521345885 0.763202205313339 1 1 1 + 29 0.665171389356711 0.833869465754451 0.756574045060248 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.002016333825743 -0.001337647933100 0.001085171517175 1 1 1 + 29 0.157576991314082 0.173398790957372 -0.012534915536745 1 1 1 + 29 0.158869372675058 -0.010770715891695 0.244546363443832 1 1 1 + 29 0.007518336714025 0.166132010881054 0.261073265383959 1 1 1 + 29 -0.016758134765878 -0.000549619288692 0.482917920248483 1 1 1 + 29 0.163550091505471 0.157324241760858 0.499802008523118 1 1 1 + 29 0.174056155486104 -0.007109086764154 0.737875687439819 1 1 1 + 29 0.003462496051538 0.163154003942223 0.734559038843685 1 1 1 + 29 -0.003431134851986 0.319102538713991 0.013086966398507 1 1 1 + 29 0.152723588992651 0.486871875461269 0.018679306254424 1 1 1 + 29 0.170630189442085 0.334969431591897 0.278383156345721 1 1 1 + 29 0.005353302090709 0.509488479162693 0.260701034678463 1 1 1 + 29 0.000694009479835 0.333774067121438 0.505596952596695 1 1 1 + 29 0.162463710232138 0.498913757243602 0.523652852929510 1 1 1 + 29 0.184117105530345 0.333279784590388 0.739707083727734 1 1 1 + 29 -0.008968731179792 0.489859085708271 0.759359305738073 1 1 1 + 29 -0.004540556274284 0.677870990819742 -0.005320437258204 1 1 1 + 29 0.162501796902958 0.827797880263012 -0.004212005545563 1 1 1 + 29 0.173558410004069 0.667332497088450 0.272058264642526 1 1 1 + 29 -0.003297294043400 0.826746079240252 0.263167444344534 1 1 1 + 29 -0.002292875077064 0.660642110770153 0.516843275905192 1 1 1 + 29 0.179608758767014 0.831156902486051 0.502236976767058 1 1 1 + 29 0.155734611365869 0.656169008922319 0.766789815312687 1 1 1 + 29 -0.001232400927663 0.846946889904242 0.730294700145810 1 1 1 + 29 0.336282954867674 0.011069851791594 0.013636718114348 1 1 1 + 29 0.506625410253400 0.159496137636434 -0.024400717944987 1 1 1 + 29 0.506427652976404 -0.001887245487882 0.239343571093084 1 1 1 + 29 0.325535051148176 0.165731099759100 0.268415233320519 1 1 1 + 29 0.342269534253224 0.007260079738517 0.496174719118489 1 1 1 + 29 0.510489192694432 0.174462328264803 0.493749945042037 1 1 1 + 29 0.512099392181210 -0.005411533261923 0.725895242721131 1 1 1 + 29 0.341408341576278 0.157693308576755 0.746832426210231 1 1 1 + 29 0.327619549139970 0.318467334476975 0.016922904650597 1 1 1 + 29 0.501461607168735 0.493972289033549 0.014300866408845 1 1 1 + 29 0.505337778736658 0.329588542305350 0.227257656864091 1 1 1 + 29 0.331786260804509 0.502721467501353 0.258244989004489 1 1 1 + 29 0.344133991873176 0.338254364007151 0.497497588698484 1 1 1 + 29 0.493675852442358 0.491035037739196 0.507343883523489 1 1 1 + 29 0.503404820973820 0.337867089502472 0.768672377213489 1 1 1 + 29 0.335811879704464 0.495187801984508 0.783679750957859 1 1 1 + 29 0.339153302131208 0.675451596373347 0.024331558631129 1 1 1 + 29 0.506169981283497 0.830776188693640 0.015599175935247 1 1 1 + 29 0.496696464460158 0.667431993807835 0.268028248943667 1 1 1 + 29 0.333928315471109 0.841285337371088 0.263804284226731 1 1 1 + 29 0.338989857181861 0.655817283849798 0.524609279473473 1 1 1 + 29 0.499093659145996 0.837006887445529 0.498811016963994 1 1 1 + 29 0.494583660435314 0.660523181642123 0.769444790389447 1 1 1 + 29 0.346673993238988 0.834090764106239 0.763207734393040 1 1 1 + 29 0.661135933687986 0.002310626192368 -0.017458490920281 1 1 1 + 29 0.836545900720474 0.158876724394275 0.003778162517437 1 1 1 + 29 0.821651332833538 0.007190176204516 0.234287562199464 1 1 1 + 29 0.653862933315650 0.165158463204813 0.242253005006289 1 1 1 + 29 0.675608967948059 0.007160799294982 0.490843513256954 1 1 1 + 29 0.826174446874990 0.173261404576666 0.502389716471238 1 1 1 + 29 0.822968864990430 -0.007715060927037 0.742059143775099 1 1 1 + 29 0.675305748653000 0.179383993723351 0.756508107762127 1 1 1 + 29 0.677979513625498 0.331200837220945 -0.002776486259867 1 1 1 + 29 0.846135586124786 0.499288744297796 0.016954368045934 1 1 1 + 29 0.820183291797548 0.324243901774915 0.251561881244887 1 1 1 + 29 0.659862486649830 0.506740693861676 0.238591141648104 1 1 1 + 29 0.661836366802027 0.344633043296717 0.513464505306129 1 1 1 + 29 0.837011381920600 0.496316154942184 0.481920421517657 1 1 1 + 29 0.835666809804134 0.340561328483617 0.756236981312248 1 1 1 + 29 0.667244228555737 0.510221029468470 0.739688632590619 1 1 1 + 29 0.674780159489641 0.665194897539791 -0.010707177111061 1 1 1 + 29 0.832070001185344 0.840837715431268 0.015339630110921 1 1 1 + 29 0.829017521869388 0.673975305615280 0.242047050113576 1 1 1 + 29 0.663536792482194 0.838955259995957 0.264355680535948 1 1 1 + 29 0.673469344598907 0.660782211790752 0.494957240853153 1 1 1 + 29 0.836337138857487 0.822636571424924 0.497208320223033 1 1 1 + 29 0.832312237281109 0.672661521345885 0.763202205313339 1 1 1 + 29 0.665171389356710 0.833869465754451 0.756574045060248 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.252238316303025 0.006907933561474 0.273832187689258 + 29 -0.580486232335932 0.919382524217865 -0.343226706718980 + 29 -0.373505052382367 -0.537599802313450 -0.257612003073365 + 29 0.649914045213086 -0.004900084387861 0.383096944925506 + 29 -0.466140762272027 -0.172982831517696 -0.360603257539669 + 29 -0.268152287494468 -0.129443959663116 -0.351294926881080 + 29 0.148865701376380 -0.360339663194492 -0.692808157353431 + 29 0.538759607697811 0.136393745799857 -0.530859169925308 + 29 0.126119205110316 -0.751086433329727 0.209851754390441 + 29 -0.710412634276911 -0.429045678553556 0.574765259832333 + 29 0.354302466279067 0.004412723005825 0.632706830186136 + 29 0.144016343764926 0.373358724765476 0.036841941914324 + 29 0.173699690785553 0.115067549054392 0.181504657005122 + 29 -0.509592399565130 -0.222347177418351 0.511000503260800 + 29 0.835607038190116 0.504246267512958 -0.450820281352569 + 29 -0.607782600862163 -0.543003789008533 -0.013637351733745 + 29 -0.089302668386436 0.500432934550642 -0.432052233954739 + 29 -0.353378421717319 -0.426701157974288 -0.136443207708497 + 29 0.278845678513874 -0.011647645552759 0.468435901552415 + 29 -0.502219149916157 -0.056914264778482 0.402660991063353 + 29 -0.143626637468003 -0.328695559213473 0.194604236929768 + 29 0.490350782683237 0.057754490794980 -0.536374933382119 + 29 -0.794659327228644 -0.351513063946823 0.139291422081102 + 29 -0.257894369959692 0.724665106831906 -0.759939022424585 + 29 0.427298955608546 0.640793092892406 0.426893743049436 + 29 0.408188869695166 -0.428299370864280 -0.739916255444437 + 29 0.475269840956141 -0.488609641719395 -0.636666848362420 + 29 -0.516166827827956 0.035418711550041 0.603380763293830 + 29 0.245821207397579 0.500957840178715 -0.098534962573393 + 29 0.448385129283564 0.183381096724478 -0.503006484503175 + 29 0.418683301622354 -0.713710026817972 -0.679463997413693 + 29 0.308162734604680 -0.555703768991860 0.136036941452515 + 29 -0.219280438940090 -0.545040177751227 0.410463270710084 + 29 0.157959906998298 -0.715356965168513 0.409857352482408 + 29 0.328064200035650 0.042796243716356 -0.934360525332540 + 29 0.024891713129600 0.309842579185494 0.308383809458398 + 29 0.256608196831641 0.572897258757160 -0.393916382199085 + 29 -0.605162279121125 -0.774095294360361 0.132850233686006 + 29 0.291356831882036 0.230326852200179 0.415706133278235 + 29 0.383217675423011 -0.342558452558666 0.295178102989923 + 29 0.561687126213120 0.534521577779531 0.535171906857770 + 29 0.167073620357989 -0.035644475834711 0.410611955518950 + 29 -0.249850432398131 0.014979071813056 0.207273615257907 + 29 -0.167331682309423 0.342838887816048 0.659767901831836 + 29 0.501682749600068 -0.507723189990906 0.112683602620442 + 29 -0.271236090011640 0.577726175016121 -0.178265567859643 + 29 -0.575936214079884 -0.269922789818513 0.321595693368747 + 29 0.637688994948119 -0.094204850802096 0.109704582296759 + 29 -0.409885614936104 0.211267248497010 -0.533041277458405 + 29 0.051904805563310 -0.381286948005706 0.563829871956969 + 29 -0.611485964505055 0.178330091801827 -0.736619509363767 + 29 -0.918852975766149 -0.136077012603379 0.199248478864051 + 29 0.501497653556792 0.361403991278367 -0.303388986823784 + 29 -0.349605235836488 0.000509018662259 0.121333421380579 + 29 -0.687406685276173 -0.654573498345791 -0.264686354893017 + 29 0.252845601382181 0.755879357440342 0.623303705796045 + 29 0.436118605227329 -0.589863394909195 -0.100355829717265 + 29 0.625045172896177 0.044234469700518 0.160743556256507 + 29 -0.670397519990983 -0.368204050860451 -0.158194340852215 + 29 -0.659300540059872 0.499969102291047 -0.596844680195478 + 29 -0.348671041573342 0.357107688630619 0.644848325826637 + 29 0.386280998234796 -0.159911617552213 -0.492141577589545 + 29 0.121029631315886 0.450511533979284 0.235142745182928 + 29 -0.228681803328496 0.588871553053067 -0.705447245807064 + 29 0.635796706365313 -0.080226427823105 -0.720814718418780 + 29 0.206644819443852 0.143231216158049 0.744742753277084 + 29 -0.197467846814912 0.669982337650874 -0.278950755891961 + 29 -0.341329766785948 0.556563414170842 0.466494580990177 + 29 0.553261089660576 -0.397014890324548 -0.299268527869129 + 29 0.700738019020464 -0.547334947099495 -0.221612238586340 + 29 -0.385547223041498 0.242294572903309 0.550613363194438 + 29 0.045246898924071 0.695488209032515 0.622402452528582 + Velocity (bohr/fs) + 29 0.000590781518367 -0.000108074375361 -0.003435627516538 + 29 -0.005318951786221 -0.000833663467625 -0.003305913165981 + 29 -0.000975048212978 -0.005714824086156 -0.003354841267334 + 29 0.001383147677495 0.003318837181031 0.001600183021266 + 29 -0.009476450910593 -0.001944702487458 -0.003189134597924 + 29 0.001268436499010 -0.004780041787134 0.002564097384078 + 29 0.002016937501247 -0.003324034224175 -0.001360010203254 + 29 -0.000604830926187 -0.004638893000566 -0.003205583052268 + 29 -0.001184117604159 -0.007618764316955 0.006470978706486 + 29 -0.005414308757986 -0.005809718558229 0.004914004317084 + 29 -0.002698889854186 0.001012277445779 0.010159696065799 + 29 0.001525722592262 0.003353851185522 0.004480942803426 + 29 -0.000601238631104 -0.001049065978815 -0.002007534480070 + 29 -0.000344392536525 0.002016458846573 0.009283290923011 + 29 0.008785126566244 -0.001701928595283 -0.002382811794290 + 29 -0.001920968361847 -0.002296315318753 0.005451016565948 + 29 -0.002958069618476 0.003926765085618 0.000326961655076 + 29 -0.000017750757170 -0.000280600482121 -0.000262543627692 + 29 0.003249789609708 0.001435215029955 0.007228363447766 + 29 0.001075113886171 -0.004657138340163 0.004196047678164 + 29 0.000560604174121 -0.003003147814094 0.006691196642199 + 29 0.004900869224479 -0.003180516459028 0.003782202551158 + 29 -0.002471429227782 -0.006578122423843 0.005282105047728 + 29 0.000841576711246 0.007877148801972 -0.005797256524120 + 29 -0.000559834154374 0.003093520772151 0.005114092155248 + 29 0.000464649733419 -0.001396600812971 -0.006982746939170 + 29 0.000600595993171 0.004566491225741 -0.001031687369974 + 29 -0.001135129927046 -0.003610627870639 0.006467695714082 + 29 0.005714957643757 0.005896910670059 -0.002782073721910 + 29 0.002872093538777 0.003414239814852 -0.000465211573389 + 29 0.005463041891446 -0.000379357633595 -0.008167543468913 + 29 0.005205680369118 -0.002020818495443 -0.004056547384766 + 29 -0.000276260331632 -0.005922619266785 0.003979677970499 + 29 0.000102892390619 -0.001755118010118 0.004346907337860 + 29 0.001256028934206 -0.002642079930333 -0.006370547200165 + 29 -0.000486671990546 0.000960001468182 0.000963988272927 + 29 0.006420555848046 -0.001404142227384 0.002178792530578 + 29 -0.000756089639633 -0.000665616168726 -0.000359256753676 + 29 -0.001010731505977 -0.000260196658238 0.009708596738932 + 29 -0.002540216894367 -0.002317125690759 0.015602135212013 + 29 -0.000557696250937 0.002958794226990 0.008245670743595 + 29 0.002457748172548 -0.002359655776405 0.002744111131517 + 29 0.001233521800933 -0.000694759918977 0.007925032990381 + 29 -0.001114510098238 0.004065110856679 0.001456213905934 + 29 0.000505994077702 -0.004711763170783 0.011066619962166 + 29 0.002925503380382 -0.001511556749780 0.002580291458416 + 29 0.000864642469188 -0.000761191974702 0.006473813364974 + 29 0.005871565732694 -0.000221761368410 0.006369162472420 + 29 0.000098913751692 0.000570463376782 -0.004247640630204 + 29 0.003171085274945 -0.004998157930533 -0.002300287080642 + 29 -0.007211062140727 0.003246398472503 -0.002941881091674 + 29 -0.004408521900865 -0.001506192569396 -0.003090948654424 + 29 0.004390348859250 0.002906173396665 -0.002827850470553 + 29 -0.004762765130437 0.006000783460901 0.000816589712584 + 29 -0.002066588895490 -0.000667645590337 -0.002067217230287 + 29 0.006817363234646 0.005241344430524 -0.001700660359426 + 29 0.005218079149379 0.003155779214865 -0.002851828288239 + 29 0.004900671251520 0.000763686442608 0.007006739683388 + 29 -0.004552216378211 -0.003580736470507 0.004671956283652 + 29 -0.001304788996099 0.002508125509275 -0.002001053287826 + 29 0.001339171264661 0.005629499947180 0.001249306528697 + 29 0.000012272452781 -0.002478145052633 -0.007693207040048 + 29 -0.001978470356410 0.000884571764370 0.001882258753060 + 29 0.002909266839480 0.004548707007451 0.000366250759692 + 29 0.001573641740398 -0.000585920081888 -0.000950429796324 + 29 -0.002578888865859 0.005366843583044 0.003579783615959 + 29 -0.002271730828453 0.000771702465429 -0.003302242936002 + 29 0.002268150365394 -0.000216204152334 0.004565944028948 + 29 -0.000210827754749 -0.000855683505864 -0.001013594875882 + 29 -0.003085886839478 -0.002977623116810 -0.000862640902398 + 29 0.001221016757025 0.001918226838213 0.003482904736663 + 29 -0.002327971232070 -0.004826803450042 -0.001609355293572 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459068E+06 + 29 0.1661506668E+03 -0.1678731556E+04 0.1899774701E+02 + 29 0.1662244661E+03 -0.1678686473E+04 0.1899938702E+02 + 29 0.1661751796E+03 -0.1678569021E+04 0.1899977502E+02 + 29 0.1661960397E+03 -0.1678348711E+04 0.1900188641E+02 + 29 0.1662185295E+03 -0.1678418361E+04 0.1900041337E+02 + 29 0.1662466424E+03 -0.1678201470E+04 0.1900351542E+02 + 29 0.1661624164E+03 -0.1678657688E+04 0.1900188027E+02 + 29 0.1661737806E+03 -0.1678943315E+04 0.1899423279E+02 + 29 0.1662382400E+03 -0.1678545001E+04 0.1899923103E+02 + 29 0.1661756391E+03 -0.1679077468E+04 0.1899479377E+02 + 29 0.1662108186E+03 -0.1678249342E+04 0.1900201533E+02 + 29 0.1662376334E+03 -0.1678536028E+04 0.1900098297E+02 + 29 0.1661746832E+03 -0.1678357033E+04 0.1900056698E+02 + 29 0.1662396066E+03 -0.1678230442E+04 0.1900253643E+02 + 29 0.1662304296E+03 -0.1678694083E+04 0.1899779088E+02 + 29 0.1662411617E+03 -0.1678323093E+04 0.1900240023E+02 + 29 0.1662387426E+03 -0.1678465723E+04 0.1900084114E+02 + 29 0.1661318310E+03 -0.1678667314E+04 0.1900202778E+02 + 29 0.1661768026E+03 -0.1678710776E+04 0.1899714062E+02 + 29 0.1662202508E+03 -0.1678494389E+04 0.1899769132E+02 + 29 0.1662000088E+03 -0.1678424676E+04 0.1899930379E+02 + 29 0.1662239319E+03 -0.1678799833E+04 0.1899678853E+02 + 29 0.1661821998E+03 -0.1678811832E+04 0.1899851028E+02 + 29 0.1661857737E+03 -0.1678477854E+04 0.1900050273E+02 + 29 0.1661660806E+03 -0.1679066317E+04 0.1899330738E+02 + 29 0.1662571775E+03 -0.1678144417E+04 0.1900381456E+02 + 29 0.1662427938E+03 -0.1678195547E+04 0.1900057529E+02 + 29 0.1662392462E+03 -0.1678601196E+04 0.1899819288E+02 + 29 0.1662413402E+03 -0.1678040832E+04 0.1900549871E+02 + 29 0.1661549491E+03 -0.1678689250E+04 0.1899657385E+02 + 29 0.1662601809E+03 -0.1678273779E+04 0.1900146420E+02 + 29 0.1661463621E+03 -0.1678553581E+04 0.1900031344E+02 + 29 0.1661596741E+03 -0.1678522704E+04 0.1900092883E+02 + 29 0.1662667175E+03 -0.1678209723E+04 0.1900572590E+02 + 29 0.1662215471E+03 -0.1678462608E+04 0.1899793567E+02 + 29 0.1661823295E+03 -0.1678544317E+04 0.1899774041E+02 + 29 0.1662723472E+03 -0.1678515425E+04 0.1899802257E+02 + 29 0.1662847696E+03 -0.1678380751E+04 0.1900195384E+02 + 29 0.1661888601E+03 -0.1678435872E+04 0.1899785750E+02 + 29 0.1661835347E+03 -0.1678483095E+04 0.1900045501E+02 + 29 0.1661879068E+03 -0.1678515848E+04 0.1900243141E+02 + 29 0.1662001218E+03 -0.1678459309E+04 0.1899909299E+02 + 29 0.1661862562E+03 -0.1678484672E+04 0.1899823477E+02 + 29 0.1662451404E+03 -0.1678283239E+04 0.1900192341E+02 + 29 0.1661902505E+03 -0.1678643770E+04 0.1899826343E+02 + 29 0.1662182549E+03 -0.1678422215E+04 0.1900074722E+02 + 29 0.1661898361E+03 -0.1678414053E+04 0.1900091021E+02 + 29 0.1661502755E+03 -0.1678845324E+04 0.1899614013E+02 + 29 0.1662561194E+03 -0.1678003823E+04 0.1900270535E+02 + 29 0.1662248815E+03 -0.1678449720E+04 0.1899941826E+02 + 29 0.1662813466E+03 -0.1678333249E+04 0.1899909501E+02 + 29 0.1662779825E+03 -0.1678078506E+04 0.1900321347E+02 + 29 0.1662428514E+03 -0.1678272777E+04 0.1899984281E+02 + 29 0.1661589531E+03 -0.1678512407E+04 0.1899992348E+02 + 29 0.1661766552E+03 -0.1678428759E+04 0.1900008101E+02 + 29 0.1662403972E+03 -0.1678157367E+04 0.1900293152E+02 + 29 0.1662418039E+03 -0.1678195839E+04 0.1900131790E+02 + 29 0.1661516639E+03 -0.1678520551E+04 0.1899933581E+02 + 29 0.1661858642E+03 -0.1678722321E+04 0.1899817127E+02 + 29 0.1661676102E+03 -0.1678438349E+04 0.1900187146E+02 + 29 0.1662035223E+03 -0.1678442303E+04 0.1899952816E+02 + 29 0.1661744695E+03 -0.1678619555E+04 0.1899730128E+02 + 29 0.1662121119E+03 -0.1678255895E+04 0.1900425003E+02 + 29 0.1662153534E+03 -0.1678624237E+04 0.1899773190E+02 + 29 0.1662261638E+03 -0.1678407910E+04 0.1900035989E+02 + 29 0.1662236193E+03 -0.1678429076E+04 0.1899873346E+02 + 29 0.1662249686E+03 -0.1678039068E+04 0.1900475904E+02 + 29 0.1662028158E+03 -0.1678364688E+04 0.1899947579E+02 + 29 0.1661707893E+03 -0.1678630949E+04 0.1899827844E+02 + 29 0.1662376029E+03 -0.1678112363E+04 0.1900399523E+02 + 29 0.1662345011E+03 -0.1678575516E+04 0.1899835689E+02 + 29 0.1661908233E+03 -0.1678455307E+04 0.1899921531E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5000000000E+02, Etot,Ep,Ek (eV) = -0.3576762686E+06 -0.3576787914E+06 0.2522791377E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5000000000E+02 0.27107E+03 0.30000E+03 0.34903E+03 0.10000E+03 0.17451E+05 + TOTAL MOMENTUM + 0.14015E+01 -0.13117E+01 0.59545E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1008074185E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726214E+03 -0.181894E+01 0.244515E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.181896E+01 0.726295E+03 -0.346585E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.244500E+00 -0.346592E+00 0.727332E+03 + Pressure Internal(Hartree/bohr^3) + -0.4626634863E-02 0.1158834063E-04 -0.1557731527E-05 + 0.1158834063E-04 -0.4627151696E-02 0.2208079667E-05 + -0.1557731527E-05 0.2208079667E-05 -0.4633753584E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998012738350443 0.998657307941346 0.000844077893982 1 1 1 + 29 0.157335173683012 0.173353829206980 0.987239453258965 1 1 1 + 29 0.158826910150932 0.988968867166338 0.244316442178081 1 1 1 + 29 0.007577732480084 0.166285461870437 0.261180204899000 1 1 1 + 29 0.982807063761191 0.999361693618043 0.482700568507560 1 1 1 + 29 0.163610600206543 0.157104183863975 0.499983483029025 1 1 1 + 29 0.174148350253010 0.992739774355782 0.737788647747311 1 1 1 + 29 0.003430772174495 0.162938613084489 0.734342331241416 1 1 1 + 29 0.996513246724429 0.318755602003439 0.013533458404027 1 1 1 + 29 0.152478271329517 0.486606313330409 0.019014013984113 1 1 1 + 29 0.170502954497020 0.335016194347064 0.279080988164706 1 1 1 + 29 0.005422823818697 0.509640905384140 0.261011352949527 1 1 1 + 29 0.000665002751851 0.333724768832153 0.505455849429505 1 1 1 + 29 0.162451351429432 0.499008523973409 0.524291191373346 1 1 1 + 29 0.184517367923069 0.333197587401411 0.739546587343445 1 1 1 + 29 0.990946717305512 0.489756730701165 0.759737417167285 1 1 1 + 29 0.995323327899620 0.678049012577163 0.994706762827632 1 1 1 + 29 0.162503445814954 0.827787891059291 0.995771220147822 1 1 1 + 29 0.173706686340310 0.667398922811415 0.272554562474957 1 1 1 + 29 0.996755913809170 0.826531195836765 0.263454173654875 1 1 1 + 29 0.997734043125473 0.660505584069052 0.517305197447790 1 1 1 + 29 0.179831879970533 0.831009476163611 0.502504853614619 1 1 1 + 29 0.155625920138995 0.655867384703732 0.767154611539903 1 1 1 + 29 0.998808304045982 0.847305955346008 0.729900689551240 1 1 1 + 29 0.336254089916974 0.011208375095290 0.013986849772146 1 1 1 + 29 0.506644036694303 0.159434571309652 0.975122860761474 1 1 1 + 29 0.506452094904939 0.998327259857056 0.239278708518762 1 1 1 + 29 0.325486185619179 0.165563947168957 0.268857372630023 1 1 1 + 29 0.342531996360002 0.007529169884076 0.495982845547993 1 1 1 + 29 0.510618824865515 0.174618873605401 0.493722960321999 1 1 1 + 29 0.512349001231523 0.994575918040370 0.725336035051307 1 1 1 + 29 0.341646826152640 0.157603777449986 0.746549722973589 1 1 1 + 29 0.327608311078333 0.318197363978176 0.017194549299054 1 1 1 + 29 0.501465259631296 0.493896155871371 0.014597980755538 1 1 1 + 29 0.505393547438028 0.329466110309376 0.226825723144850 1 1 1 + 29 0.331763589931887 0.502763679356401 0.258308598519579 1 1 1 + 29 0.344428995619637 0.338185452563867 0.497652793287251 1 1 1 + 29 0.493645130363237 0.491009678419946 0.507317580425388 1 1 1 + 29 0.503356062800976 0.337853452080372 0.769341204868006 1 1 1 + 29 0.335691777520556 0.495083084255056 0.784758494555233 1 1 1 + 29 0.339123596883399 0.675584634441183 0.024897696075343 1 1 1 + 29 0.506282425748748 0.830667360206947 0.015785145955951 1 1 1 + 29 0.496755231296502 0.667399773122357 0.268575590761660 1 1 1 + 29 0.333877965405046 0.841470855597561 0.263898340930695 1 1 1 + 29 0.339009741459919 0.655603025673830 0.525375447558174 1 1 1 + 29 0.499230789060333 0.836932976907563 0.498991800620902 1 1 1 + 29 0.494627654170280 0.660489881000210 0.769890307623402 1 1 1 + 29 0.346940956291043 0.834081171270344 0.763648216318811 1 1 1 + 29 0.661143370420304 0.002335520097201 0.982252569035906 1 1 1 + 29 0.836692124761484 0.158648343763942 0.003612752538200 1 1 1 + 29 0.821322267037574 0.007338998199304 0.234091296273279 1 1 1 + 29 0.653665565821343 0.165089788791524 0.242036592901254 1 1 1 + 29 0.675808411913641 0.007292614680173 0.490650612893041 1 1 1 + 29 0.825956726128572 0.173538793560125 0.502445066208300 1 1 1 + 29 0.822878138437679 0.992258650705983 0.741918579331719 1 1 1 + 29 0.675619121532718 0.179620998200108 0.756383651931107 1 1 1 + 29 0.678217677174438 0.331350838492084 0.997026822538832 1 1 1 + 29 0.846357756912940 0.499323737391699 0.017438523988035 1 1 1 + 29 0.819977545631950 0.324080951520417 0.251887488627715 1 1 1 + 29 0.659806778690595 0.506853140750702 0.238458646707229 1 1 1 + 29 0.661900707968882 0.344890777345389 0.513544371632917 1 1 1 + 29 0.837009249840251 0.496202717560542 0.481392140345731 1 1 1 + 29 0.835574507153972 0.340599070506122 0.756365030587300 1 1 1 + 29 0.667380310543354 0.510427183124939 0.739721422732619 1 1 1 + 29 0.674848459698550 0.665168373400288 0.989234476696310 1 1 1 + 29 0.831949345265415 0.841084802512342 0.015580042462345 1 1 1 + 29 0.828913888651182 0.674006296441796 0.241820999645215 1 1 1 + 29 0.663644025385275 0.838941376385592 0.264667389001819 1 1 1 + 29 0.673455732595309 0.660745431316171 0.494890096113444 1 1 1 + 29 0.836189593627180 0.822502752513485 0.497150828483077 1 1 1 + 29 0.832371374327392 0.672748500213896 0.763437935078628 1 1 1 + 29 0.665063460240865 0.833641481505254 0.756455929685722 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001987261649557 -0.001342692058654 0.000844077893982 1 1 1 + 29 0.157335173683012 0.173353829206980 -0.012760546741036 1 1 1 + 29 0.158826910150932 -0.011031132833663 0.244316442178081 1 1 1 + 29 0.007577732480083 0.166285461870437 0.261180204899000 1 1 1 + 29 -0.017192936238810 -0.000638306381958 0.482700568507560 1 1 1 + 29 0.163610600206542 0.157104183863974 0.499983483029025 1 1 1 + 29 0.174148350253010 -0.007260225644218 0.737788647747312 1 1 1 + 29 0.003430772174495 0.162938613084489 0.734342331241416 1 1 1 + 29 -0.003486753275571 0.318755602003439 0.013533458404027 1 1 1 + 29 0.152478271329516 0.486606313330409 0.019014013984113 1 1 1 + 29 0.170502954497020 0.335016194347064 0.279080988164707 1 1 1 + 29 0.005422823818698 0.509640905384141 0.261011352949526 1 1 1 + 29 0.000665002751851 0.333724768832154 0.505455849429504 1 1 1 + 29 0.162451351429433 0.499008523973410 0.524291191373346 1 1 1 + 29 0.184517367923070 0.333197587401412 0.739546587343445 1 1 1 + 29 -0.009053282694488 0.489756730701165 0.759737417167286 1 1 1 + 29 -0.004676672100380 0.678049012577163 -0.005293237172367 1 1 1 + 29 0.162503445814955 0.827787891059291 -0.004228779852178 1 1 1 + 29 0.173706686340309 0.667398922811415 0.272554562474958 1 1 1 + 29 -0.003244086190831 0.826531195836765 0.263454173654874 1 1 1 + 29 -0.002265956874526 0.660505584069053 0.517305197447790 1 1 1 + 29 0.179831879970533 0.831009476163612 0.502504853614617 1 1 1 + 29 0.155625920138994 0.655867384703731 0.767154611539903 1 1 1 + 29 -0.001191695954019 0.847305955346008 0.729900689551241 1 1 1 + 29 0.336254089916974 0.011208375095289 0.013986849772147 1 1 1 + 29 0.506644036694302 0.159434571309651 -0.024877139238525 1 1 1 + 29 0.506452094904939 -0.001672740142945 0.239278708518762 1 1 1 + 29 0.325486185619179 0.165563947168956 0.268857372630023 1 1 1 + 29 0.342531996360002 0.007529169884077 0.495982845547992 1 1 1 + 29 0.510618824865514 0.174618873605401 0.493722960321999 1 1 1 + 29 0.512349001231523 -0.005424081959630 0.725336035051307 1 1 1 + 29 0.341646826152639 0.157603777449987 0.746549722973590 1 1 1 + 29 0.327608311078333 0.318197363978176 0.017194549299053 1 1 1 + 29 0.501465259631297 0.493896155871372 0.014597980755538 1 1 1 + 29 0.505393547438029 0.329466110309376 0.226825723144850 1 1 1 + 29 0.331763589931887 0.502763679356401 0.258308598519578 1 1 1 + 29 0.344428995619637 0.338185452563866 0.497652793287250 1 1 1 + 29 0.493645130363239 0.491009678419945 0.507317580425388 1 1 1 + 29 0.503356062800976 0.337853452080372 0.769341204868006 1 1 1 + 29 0.335691777520556 0.495083084255056 0.784758494555232 1 1 1 + 29 0.339123596883399 0.675584634441184 0.024897696075343 1 1 1 + 29 0.506282425748748 0.830667360206946 0.015785145955951 1 1 1 + 29 0.496755231296502 0.667399773122357 0.268575590761660 1 1 1 + 29 0.333877965405046 0.841470855597562 0.263898340930695 1 1 1 + 29 0.339009741459918 0.655603025673829 0.525375447558175 1 1 1 + 29 0.499230789060333 0.836932976907563 0.498991800620901 1 1 1 + 29 0.494627654170280 0.660489881000211 0.769890307623402 1 1 1 + 29 0.346940956291043 0.834081171270344 0.763648216318811 1 1 1 + 29 0.661143370420302 0.002335520097201 -0.017747430964093 1 1 1 + 29 0.836692124761484 0.158648343763941 0.003612752538200 1 1 1 + 29 0.821322267037575 0.007338998199304 0.234091296273279 1 1 1 + 29 0.653665565821343 0.165089788791524 0.242036592901253 1 1 1 + 29 0.675808411913642 0.007292614680173 0.490650612893042 1 1 1 + 29 0.825956726128573 0.173538793560125 0.502445066208300 1 1 1 + 29 0.822878138437679 -0.007741349294016 0.741918579331719 1 1 1 + 29 0.675619121532718 0.179620998200108 0.756383651931106 1 1 1 + 29 0.678217677174438 0.331350838492084 -0.002973177461168 1 1 1 + 29 0.846357756912941 0.499323737391699 0.017438523988035 1 1 1 + 29 0.819977545631950 0.324080951520417 0.251887488627716 1 1 1 + 29 0.659806778690595 0.506853140750702 0.238458646707230 1 1 1 + 29 0.661900707968882 0.344890777345389 0.513544371632918 1 1 1 + 29 0.837009249840251 0.496202717560541 0.481392140345732 1 1 1 + 29 0.835574507153973 0.340599070506123 0.756365030587301 1 1 1 + 29 0.667380310543354 0.510427183124939 0.739721422732619 1 1 1 + 29 0.674848459698549 0.665168373400288 -0.010765523303690 1 1 1 + 29 0.831949345265416 0.841084802512341 0.015580042462344 1 1 1 + 29 0.828913888651182 0.674006296441796 0.241820999645215 1 1 1 + 29 0.663644025385274 0.838941376385592 0.264667389001820 1 1 1 + 29 0.673455732595309 0.660745431316171 0.494890096113444 1 1 1 + 29 0.836189593627180 0.822502752513485 0.497150828483077 1 1 1 + 29 0.832371374327392 0.672748500213897 0.763437935078628 1 1 1 + 29 0.665063460240864 0.833641481505253 0.756455929685722 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.249776627129904 0.013697189497951 0.258419046355285 + 29 -0.600196114195433 0.921742880540907 -0.342968821020949 + 29 -0.356169610120265 -0.556386064228444 -0.280713604273693 + 29 0.649574686716119 0.026629241150330 0.374735544917730 + 29 -0.478519031781753 -0.193991465179231 -0.342292008619329 + 29 -0.254551524939251 -0.127305185849637 -0.344835524335553 + 29 0.133740369403311 -0.369525308239307 -0.695983979928545 + 29 0.545048544563572 0.128146921896498 -0.529811307633437 + 29 0.141086283481581 -0.778459547391005 0.229680237951584 + 29 -0.717054748419517 -0.427110003146379 0.577093520146357 + 29 0.324469386369707 0.008101905593408 0.644611808889858 + 29 0.135788300808147 0.371717548793287 0.038748127335298 + 29 0.177691530234179 0.108688247378261 0.153576962530874 + 29 -0.511768847052343 -0.207162736984805 0.530268228554199 + 29 0.853758870570348 0.513030014813186 -0.454986954162295 + 29 -0.604595577547070 -0.533406426384571 -0.001672255175810 + 29 -0.096867824319007 0.499372782396899 -0.432080817595670 + 29 -0.349786223083243 -0.420512084884346 -0.131022614257226 + 29 0.281923102368426 -0.004031405467813 0.473290523390833 + 29 -0.498568229268500 -0.059459352414328 0.405399862080584 + 29 -0.132889031200628 -0.340411609709900 0.200437967656853 + 29 0.488207468788274 0.046387625522398 -0.537865814801933 + 29 -0.800003563012563 -0.365830214212590 0.125569283104946 + 29 -0.256306032755542 0.750216064287684 -0.771189678355968 + 29 0.427214568995715 0.638035190860992 0.444688200368267 + 29 0.395408195167293 -0.419229042506835 -0.752002919766069 + 29 0.470891139248920 -0.462840115550383 -0.636415789156648 + 29 -0.511004691364516 0.011894344965310 0.622374732241854 + 29 0.256224929203399 0.536878741332903 -0.109772047848408 + 29 0.436646409769758 0.179861102265591 -0.505628928561709 + 29 0.418731917566180 -0.720649317542427 -0.695587765962689 + 29 0.320972634404609 -0.553214798547667 0.120188874156008 + 29 -0.199637636571046 -0.538288343619006 0.403364633721348 + 29 0.160573655286319 -0.731406103403247 0.413954748952033 + 29 0.323443102850932 0.043726687054558 -0.949743465651861 + 29 0.029246094308216 0.319770868754925 0.297880107226246 + 29 0.265611152668083 0.564583434327494 -0.382342702130703 + 29 -0.611677596490613 -0.770293689328961 0.113141516151203 + 29 0.282708091140512 0.213337324779402 0.448991683615435 + 29 0.375166856139440 -0.356218236619454 0.319316606388015 + 29 0.555580721971711 0.538082709478658 0.545453376015367 + 29 0.163144677824724 -0.044362511938742 0.395723340301413 + 29 -0.233590955815308 0.005450775379303 0.224878018759455 + 29 -0.187286299252354 0.348442939996828 0.655480519806088 + 29 0.500115018745028 -0.510980014726421 0.121424206903436 + 29 -0.253908361999395 0.576909724734332 -0.162580726820968 + 29 -0.567462199814711 -0.258601570177654 0.325945709947948 + 29 0.648654908249793 -0.101487166122227 0.116913930367079 + 29 -0.398105346743351 0.213005069310150 -0.530714784573653 + 29 0.063929584090349 -0.401906229722624 0.561397681571970 + 29 -0.635546310704216 0.178523317259755 -0.742183427349039 + 29 -0.931881007126870 -0.147416308591470 0.208045697370280 + 29 0.512871699389018 0.364467772387085 -0.307635013697868 + 29 -0.367903145949674 0.016411472260143 0.123483334079505 + 29 -0.682615436018694 -0.651692612443829 -0.268238515429906 + 29 0.277965883720469 0.771813844054434 0.612349531955612 + 29 0.442278887795178 -0.582966379781445 -0.117298714951902 + 29 0.629385140742110 0.055971131449730 0.171240625028289 + 29 -0.674724300034739 -0.368260423364434 -0.128110374628475 + 29 -0.665598537078144 0.509309779200398 -0.602657056378791 + 29 -0.327800272640683 0.360356214011206 0.637391728274603 + 29 0.385148882720370 -0.171534715158156 -0.515681044746509 + 29 0.093816291930501 0.437858072548581 0.240962680461432 + 29 -0.220991627570134 0.603867001062565 -0.700996403052713 + 29 0.636740235269672 -0.082879982773248 -0.727571149552960 + 29 0.198144345111277 0.157390269261483 0.756013739534336 + 29 -0.202707350723650 0.667559875435698 -0.291749138284485 + 29 -0.321708404998396 0.551352606738166 0.479093434027899 + 29 0.545465690228623 -0.390972781517024 -0.307857276324018 + 29 0.689383396595469 -0.542867187671932 -0.230997300135183 + 29 -0.387071263619122 0.239027449128857 0.556428493186232 + 29 0.034190591628850 0.684845309464215 0.614204576797935 + Velocity (bohr/fs) + 29 0.000601973681611 -0.000100398647392 -0.003174861128458 + 29 -0.004641593730746 -0.001004076090559 -0.002891414526212 + 29 -0.000780819747810 -0.005010881784265 -0.002955778844192 + 29 0.001071533173779 0.002993785455884 0.001341443029020 + 29 -0.008427834574904 -0.001705880686357 -0.002783689502177 + 29 0.001216687855596 -0.004281102698519 0.002410280908695 + 29 0.001782621908823 -0.002901815998931 -0.001038451022490 + 29 -0.000694075713788 -0.004224809320030 -0.002749704546423 + 29 -0.001105675820358 -0.006670593979765 0.005782987740622 + 29 -0.004694009808885 -0.005129031319966 0.004279879980065 + 29 -0.002529622586351 0.000912329932849 0.008999363648258 + 29 0.001339460697366 0.002926662914469 0.004035759218321 + 29 -0.000590855476736 -0.000977799668809 -0.001858447195053 + 29 -0.000171551901325 0.001879395147579 0.008240232989174 + 29 0.007701947628029 -0.001675620783518 -0.002027920561616 + 29 -0.001569050363855 -0.001926530681255 0.004924097526246 + 29 -0.002645582955828 0.003409205671030 0.000413186879686 + 29 0.000079955476576 -0.000137722317616 -0.000200554673043 + 29 0.002857858668568 0.001298070881511 0.006398319330028 + 29 0.001107386252466 -0.004189288330061 0.003678528603863 + 29 0.000543943819864 -0.002620364466913 0.005987906980037 + 29 0.004291675532237 -0.002886070160471 0.003561784632766 + 29 -0.002013907520098 -0.005841811534151 0.004733334608368 + 29 0.000830093110673 0.006911364704624 -0.005025643355821 + 29 -0.000622146542173 0.002618738623777 0.004498808167341 + 29 0.000309863711973 -0.001145374317602 -0.006101436794744 + 29 0.000413156397942 0.004253198616655 -0.000757785786177 + 29 -0.000884756900231 -0.003266682936783 0.005672702070471 + 29 0.005091803491088 0.005182961781090 -0.002483645378495 + 29 0.002472554548339 0.003033312177804 -0.000282382828809 + 29 0.004818556955506 -0.000146748541209 -0.007187204165310 + 29 0.004614602457331 -0.001673332738359 -0.003697844033746 + 29 -0.000192266627041 -0.005199965664035 0.003482369871688 + 29 0.000049426365688 -0.001387301346731 0.003812597593622 + 29 0.001045201946418 -0.002397482621104 -0.005495115542989 + 29 -0.000446831507036 0.000780891837469 0.000787678995603 + 29 0.005726171295520 -0.001423142083157 0.002073306759719 + 29 -0.000516611456661 -0.000390207038206 -0.000357970127532 + 29 -0.000991003457243 -0.000295506323396 0.008648366165935 + 29 -0.002397215789164 -0.001996869283330 0.014004103342152 + 29 -0.000656082676321 0.002525237026779 0.007297939244468 + 29 0.002174153724306 -0.002119735382719 0.002367734759422 + 29 0.001179802140420 -0.000630123759658 0.007096936778759 + 29 -0.000957943256788 0.003576239505750 0.001135357256660 + 29 0.000320140837223 -0.004115441916746 0.009960673266071 + 29 0.002713273294768 -0.001522473993440 0.002376406294557 + 29 0.000936807339210 -0.000615175244846 0.005757153547295 + 29 0.005126154701667 -0.000173527526404 0.005720115712991 + 29 0.000199606987694 0.000457187065537 -0.003690211602750 + 29 0.002847526961359 -0.004406190363304 -0.002230645522915 + 29 -0.006341022137296 0.002882631542585 -0.002454518239516 + 29 -0.003728055445313 -0.001321322506376 -0.002846575650016 + 29 0.003825811718145 0.002525052702035 -0.002470007818032 + 29 -0.004202608025416 0.005416111305617 0.000703923486580 + 29 -0.001679019999469 -0.000424543819250 -0.001793853022059 + 29 0.006083296576313 0.004524150227678 -0.001704284574945 + 29 0.004591773120833 0.003009611890113 -0.002545354462296 + 29 0.004253839612259 0.000675894108693 0.006281434845034 + 29 -0.003926821901169 -0.003132705025492 0.004257634727933 + 29 -0.000997310455744 0.002126948750354 -0.001643120892207 + 29 0.001301547583584 0.004985234258962 0.000953035489421 + 29 -0.000094220482895 -0.002192403503799 -0.006809028622168 + 29 -0.001815791234665 0.000677461615569 0.001634600329534 + 29 0.002688310508541 0.003944453767031 0.000522689687451 + 29 0.001247219198767 -0.000506793468818 -0.000660484789293 + 29 -0.002383868166660 0.004804968033077 0.003027517055791 + 29 -0.001996639668124 0.000514232951201 -0.002903865898711 + 29 0.002138537708264 -0.000346455068386 0.003993754581605 + 29 -0.000340346085870 -0.000665079258157 -0.000832353740286 + 29 -0.002976163211744 -0.002539836469456 -0.000717141328077 + 29 0.001207984010118 0.001666365716135 0.002993782990246 + 29 -0.002112890283361 -0.004546791730541 -0.001621970654041 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459059E+06 + 29 0.1661517273E+03 -0.1678730959E+04 0.1899770062E+02 + 29 0.1662263282E+03 -0.1678699799E+04 0.1899938905E+02 + 29 0.1661755363E+03 -0.1678571834E+04 0.1899973151E+02 + 29 0.1661966106E+03 -0.1678359588E+04 0.1900198671E+02 + 29 0.1662189589E+03 -0.1678427068E+04 0.1900044511E+02 + 29 0.1662468720E+03 -0.1678173902E+04 0.1900339414E+02 + 29 0.1661634076E+03 -0.1678664924E+04 0.1900200722E+02 + 29 0.1661747995E+03 -0.1678950362E+04 0.1899410315E+02 + 29 0.1662423795E+03 -0.1678566341E+04 0.1899936332E+02 + 29 0.1661766260E+03 -0.1679062200E+04 0.1899460902E+02 + 29 0.1662107772E+03 -0.1678275229E+04 0.1900214676E+02 + 29 0.1662404275E+03 -0.1678522049E+04 0.1900096984E+02 + 29 0.1661743278E+03 -0.1678346988E+04 0.1900046915E+02 + 29 0.1662426684E+03 -0.1678243879E+04 0.1900266731E+02 + 29 0.1662329058E+03 -0.1678694392E+04 0.1899767602E+02 + 29 0.1662410105E+03 -0.1678330541E+04 0.1900241490E+02 + 29 0.1662399859E+03 -0.1678454372E+04 0.1900076599E+02 + 29 0.1661320718E+03 -0.1678654724E+04 0.1900197854E+02 + 29 0.1661786005E+03 -0.1678718581E+04 0.1899716387E+02 + 29 0.1662205971E+03 -0.1678508344E+04 0.1899762796E+02 + 29 0.1662006646E+03 -0.1678442212E+04 0.1899935580E+02 + 29 0.1662254510E+03 -0.1678791639E+04 0.1899665013E+02 + 29 0.1661853230E+03 -0.1678830421E+04 0.1899869827E+02 + 29 0.1661883222E+03 -0.1678494598E+04 0.1900055190E+02 + 29 0.1661671918E+03 -0.1679065047E+04 0.1899316592E+02 + 29 0.1662589550E+03 -0.1678133799E+04 0.1900385121E+02 + 29 0.1662424207E+03 -0.1678203770E+04 0.1900052744E+02 + 29 0.1662438763E+03 -0.1678627320E+04 0.1899840839E+02 + 29 0.1662456411E+03 -0.1678032574E+04 0.1900559234E+02 + 29 0.1661555455E+03 -0.1678666738E+04 0.1899639393E+02 + 29 0.1662619644E+03 -0.1678254527E+04 0.1900140116E+02 + 29 0.1661477905E+03 -0.1678563616E+04 0.1900048074E+02 + 29 0.1661595111E+03 -0.1678537378E+04 0.1900098743E+02 + 29 0.1662712555E+03 -0.1678197134E+04 0.1900583566E+02 + 29 0.1662242291E+03 -0.1678479539E+04 0.1899793587E+02 + 29 0.1661818715E+03 -0.1678555963E+04 0.1899768260E+02 + 29 0.1662742379E+03 -0.1678523310E+04 0.1899803807E+02 + 29 0.1662848706E+03 -0.1678369646E+04 0.1900182150E+02 + 29 0.1661894047E+03 -0.1678438213E+04 0.1899773057E+02 + 29 0.1661848883E+03 -0.1678469956E+04 0.1900036387E+02 + 29 0.1661888099E+03 -0.1678512841E+04 0.1900246296E+02 + 29 0.1661993669E+03 -0.1678457341E+04 0.1899897308E+02 + 29 0.1661869425E+03 -0.1678483945E+04 0.1899821892E+02 + 29 0.1662466796E+03 -0.1678301681E+04 0.1900203713E+02 + 29 0.1661908293E+03 -0.1678643583E+04 0.1899816442E+02 + 29 0.1662187485E+03 -0.1678414997E+04 0.1900067452E+02 + 29 0.1661912973E+03 -0.1678424443E+04 0.1900102573E+02 + 29 0.1661507785E+03 -0.1678852507E+04 0.1899604956E+02 + 29 0.1662556043E+03 -0.1677999319E+04 0.1900272040E+02 + 29 0.1662265332E+03 -0.1678436086E+04 0.1899933754E+02 + 29 0.1662866310E+03 -0.1678360996E+04 0.1899935040E+02 + 29 0.1662813715E+03 -0.1678098001E+04 0.1900342892E+02 + 29 0.1662467171E+03 -0.1678288537E+04 0.1899994852E+02 + 29 0.1661620615E+03 -0.1678491130E+04 0.1899989975E+02 + 29 0.1661776702E+03 -0.1678441558E+04 0.1900018881E+02 + 29 0.1662425898E+03 -0.1678145276E+04 0.1900293603E+02 + 29 0.1662419747E+03 -0.1678182344E+04 0.1900119461E+02 + 29 0.1661522757E+03 -0.1678513010E+04 0.1899926551E+02 + 29 0.1661879773E+03 -0.1678727516E+04 0.1899820366E+02 + 29 0.1661695335E+03 -0.1678443876E+04 0.1900196536E+02 + 29 0.1662037037E+03 -0.1678429223E+04 0.1899944738E+02 + 29 0.1661761776E+03 -0.1678620542E+04 0.1899721176E+02 + 29 0.1662138590E+03 -0.1678251210E+04 0.1900434482E+02 + 29 0.1662160254E+03 -0.1678635639E+04 0.1899771497E+02 + 29 0.1662288261E+03 -0.1678394379E+04 0.1900034535E+02 + 29 0.1662242857E+03 -0.1678436849E+04 0.1899866445E+02 + 29 0.1662270627E+03 -0.1678038697E+04 0.1900486692E+02 + 29 0.1662035551E+03 -0.1678360597E+04 0.1899947050E+02 + 29 0.1661723161E+03 -0.1678617601E+04 0.1899829206E+02 + 29 0.1662379748E+03 -0.1678103451E+04 0.1900401933E+02 + 29 0.1662356126E+03 -0.1678562017E+04 0.1899824788E+02 + 29 0.1661906789E+03 -0.1678457135E+04 0.1899920746E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5100000000E+02, Etot,Ep,Ek (eV) = -0.3576767218E+06 -0.3576787038E+06 0.1981993453E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5100000000E+02 0.21296E+03 0.30000E+03 0.34636E+03 0.10000E+03 0.17664E+05 + TOTAL MOMENTUM + 0.12674E+01 -0.11855E+01 0.53829E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9722819701E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726055E+03 -0.184447E+01 0.255187E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.184448E+01 0.726184E+03 -0.352058E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.255176E+00 -0.352051E+00 0.727189E+03 + Pressure Internal(Hartree/bohr^3) + -0.4625621384E-02 0.1175098024E-04 -0.1625736116E-05 + 0.1175098024E-04 -0.4626440668E-02 0.2242903401E-05 + -0.1625736116E-05 0.2242903401E-05 -0.4632847052E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998042328134582 0.998652568281246 0.000621089157995 1 1 1 + 29 0.157124670896114 0.173300944367752 0.987042434646335 1 1 1 + 29 0.158793282276981 0.988740976799540 0.244114305232866 1 1 1 + 29 0.007622756954388 0.166423753409001 0.261269349565416 1 1 1 + 29 0.982420578004215 0.999284143700959 0.482511017036303 1 1 1 + 29 0.163668656979165 0.156907050969444 0.500154329083022 1 1 1 + 29 0.174229870880784 0.992608133074194 0.737723892831831 1 1 1 + 29 0.003394858805546 0.162742298905478 0.734157103350659 1 1 1 + 29 0.996461117728008 0.318452493485553 0.013932289228447 1 1 1 + 29 0.152266160660517 0.486372054553841 0.019304913711818 1 1 1 + 29 0.170383679296662 0.335058337575593 0.279698629918901 1 1 1 + 29 0.005483831701362 0.509773680640786 0.261290958011593 1 1 1 + 29 0.000636430981651 0.333678781152751 0.505325295814306 1 1 1 + 29 0.162446992606208 0.499096903130120 0.524857361287854 1 1 1 + 29 0.184867655529411 0.333116496388721 0.739410654334325 1 1 1 + 29 0.990878365839559 0.489671346493354 0.760079081093388 1 1 1 + 29 0.995201633314515 0.678203215788904 0.994739959947892 1 1 1 + 29 0.162509588514348 0.827784459308943 0.995758678562484 1 1 1 + 29 0.173836906551257 0.667458993287328 0.272993532992644 1 1 1 + 29 0.996810620057150 0.826337835701855 0.263705149826355 1 1 1 + 29 0.997760131909376 0.660386757884989 0.517718552613499 1 1 1 + 29 0.180026979874489 0.830875656746549 0.502757617307978 1 1 1 + 29 0.155538357332432 0.655599728026986 0.767481706076712 1 1 1 + 29 0.998848491128935 0.847620398089849 0.729560081423730 1 1 1 + 29 0.336222327074653 0.011325046239357 0.014294327194973 1 1 1 + 29 0.506655606279129 0.159384521622600 0.974707410232113 1 1 1 + 29 0.506467914810042 0.998527226068136 0.239232802463788 1 1 1 + 29 0.325448832139335 0.165412763541619 0.269244435245666 1 1 1 + 29 0.342765727331917 0.007765156135790 0.495811674575757 1 1 1 + 29 0.510730141595097 0.174757922647182 0.493708667995866 1 1 1 + 29 0.512568957555206 0.994574166184142 0.724844659867270 1 1 1 + 29 0.341858031711464 0.157530243343664 0.746291897313492 1 1 1 + 29 0.327600812876921 0.317960601061900 0.017431936813014 1 1 1 + 29 0.501466423737285 0.493837097381414 0.014858169299983 1 1 1 + 29 0.505439633015315 0.329354909117235 0.226454413483680 1 1 1 + 29 0.331742717352465 0.502797564924524 0.258360127245744 1 1 1 + 29 0.344692003699284 0.338115679697576 0.497800652376996 1 1 1 + 29 0.493625508977685 0.490997012306370 0.507291557574548 1 1 1 + 29 0.503308248304175 0.337838292595317 0.769936544057628 1 1 1 + 29 0.335578272518955 0.494993208316631 0.785726787679867 1 1 1 + 29 0.339089367283053 0.675697679148721 0.025398328081726 1 1 1 + 29 0.506381851209723 0.830569621800906 0.015945277351532 1 1 1 + 29 0.496811435443883 0.667370588639939 0.269065637046635 1 1 1 + 29 0.333834964497406 0.841633839683403 0.263970244012960 1 1 1 + 29 0.339021054707044 0.655416236598384 0.526065271581886 1 1 1 + 29 0.499358065938564 0.836858523303166 0.499158385933825 1 1 1 + 29 0.494674951727014 0.660463233197684 0.770286336930316 1 1 1 + 29 0.347173533821755 0.834073853956875 0.764043866963084 1 1 1 + 29 0.661155385264609 0.002355178787138 0.982002095846450 1 1 1 + 29 0.836823390449229 0.158447343887840 0.003452099992217 1 1 1 + 29 0.821033404175868 0.007471086852846 0.233928775289059 1 1 1 + 29 0.653499636634586 0.165029701149574 0.241836909470203 1 1 1 + 29 0.675981790917021 0.007406864108024 0.490482462171880 1 1 1 + 29 0.825764905340576 0.173789201249885 0.502492611829213 1 1 1 + 29 0.822805245537287 0.992243567542211 0.741796928985596 1 1 1 + 29 0.675898562115280 0.179824869345096 0.756258985556698 1 1 1 + 29 0.678426979056062 0.331494122025050 0.996851448929731 1 1 1 + 29 0.846550120145425 0.499354609757696 0.017872550915663 1 1 1 + 29 0.819800625449165 0.323938621621439 0.252184237023335 1 1 1 + 29 0.659765299367109 0.506947963692593 0.238350959986852 1 1 1 + 29 0.661963201803357 0.345118851270117 0.513603814378373 1 1 1 + 29 0.837002200193229 0.496102506586314 0.480925118120485 1 1 1 + 29 0.835489862079311 0.340627346696085 0.756475917488210 1 1 1 + 29 0.667506202740335 0.510605414031199 0.739765036267334 1 1 1 + 29 0.674901700223711 0.665145510831919 0.989196277141954 1 1 1 + 29 0.831837694717334 0.841305956573238 0.015782174587943 1 1 1 + 29 0.828822950577369 0.674025417296077 0.241622580228913 1 1 1 + 29 0.663745191649841 0.838921498165337 0.264939463880550 1 1 1 + 29 0.673436178084829 0.660717400231300 0.494835572322835 1 1 1 + 29 0.836047113606255 0.822389065942955 0.497103492759427 1 1 1 + 29 0.832429954570482 0.672823907646999 0.763639818744848 1 1 1 + 29 0.664965489514646 0.833426383732355 0.756336955015301 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001957671865419 -0.001347431718754 0.000621089157995 1 1 1 + 29 0.157124670896114 0.173300944367752 -0.012957565353666 1 1 1 + 29 0.158793282276981 -0.011259023200461 0.244114305232866 1 1 1 + 29 0.007622756954388 0.166423753409001 0.261269349565416 1 1 1 + 29 -0.017579421995786 -0.000715856299042 0.482511017036303 1 1 1 + 29 0.163668656979165 0.156907050969443 0.500154329083021 1 1 1 + 29 0.174229870880783 -0.007391866925806 0.737723892831832 1 1 1 + 29 0.003394858805546 0.162742298905478 0.734157103350660 1 1 1 + 29 -0.003538882271991 0.318452493485553 0.013932289228448 1 1 1 + 29 0.152266160660517 0.486372054553840 0.019304913711818 1 1 1 + 29 0.170383679296662 0.335058337575593 0.279698629918901 1 1 1 + 29 0.005483831701362 0.509773680640787 0.261290958011592 1 1 1 + 29 0.000636430981651 0.333678781152751 0.505325295814305 1 1 1 + 29 0.162446992606208 0.499096903130121 0.524857361287854 1 1 1 + 29 0.184867655529411 0.333116496388723 0.739410654334326 1 1 1 + 29 -0.009121634160440 0.489671346493354 0.760079081093388 1 1 1 + 29 -0.004798366685485 0.678203215788904 -0.005260040052107 1 1 1 + 29 0.162509588514349 0.827784459308943 -0.004241321437517 1 1 1 + 29 0.173836906551256 0.667458993287328 0.272993532992645 1 1 1 + 29 -0.003189379942851 0.826337835701855 0.263705149826354 1 1 1 + 29 -0.002239868090623 0.660386757884990 0.517718552613499 1 1 1 + 29 0.180026979874489 0.830875656746549 0.502757617307977 1 1 1 + 29 0.155538357332431 0.655599728026985 0.767481706076712 1 1 1 + 29 -0.001151508871065 0.847620398089849 0.729560081423730 1 1 1 + 29 0.336222327074653 0.011325046239357 0.014294327194973 1 1 1 + 29 0.506655606279128 0.159384521622599 -0.025292589767887 1 1 1 + 29 0.506467914810042 -0.001472773931864 0.239232802463789 1 1 1 + 29 0.325448832139334 0.165412763541618 0.269244435245666 1 1 1 + 29 0.342765727331917 0.007765156135791 0.495811674575757 1 1 1 + 29 0.510730141595096 0.174757922647181 0.493708667995866 1 1 1 + 29 0.512568957555206 -0.005425833815859 0.724844659867270 1 1 1 + 29 0.341858031711464 0.157530243343665 0.746291897313493 1 1 1 + 29 0.327600812876921 0.317960601061899 0.017431936813014 1 1 1 + 29 0.501466423737286 0.493837097381414 0.014858169299983 1 1 1 + 29 0.505439633015315 0.329354909117235 0.226454413483681 1 1 1 + 29 0.331742717352465 0.502797564924523 0.258360127245743 1 1 1 + 29 0.344692003699284 0.338115679697575 0.497800652376996 1 1 1 + 29 0.493625508977686 0.490997012306369 0.507291557574548 1 1 1 + 29 0.503308248304175 0.337838292595318 0.769936544057628 1 1 1 + 29 0.335578272518955 0.494993208316631 0.785726787679866 1 1 1 + 29 0.339089367283053 0.675697679148721 0.025398328081726 1 1 1 + 29 0.506381851209723 0.830569621800906 0.015945277351532 1 1 1 + 29 0.496811435443883 0.667370588639939 0.269065637046635 1 1 1 + 29 0.333834964497406 0.841633839683404 0.263970244012959 1 1 1 + 29 0.339021054707043 0.655416236598383 0.526065271581886 1 1 1 + 29 0.499358065938564 0.836858523303167 0.499158385933825 1 1 1 + 29 0.494674951727015 0.660463233197685 0.770286336930315 1 1 1 + 29 0.347173533821755 0.834073853956876 0.764043866963083 1 1 1 + 29 0.661155385264608 0.002355178787138 -0.017997904153549 1 1 1 + 29 0.836823390449229 0.158447343887840 0.003452099992217 1 1 1 + 29 0.821033404175869 0.007471086852846 0.233928775289059 1 1 1 + 29 0.653499636634586 0.165029701149574 0.241836909470203 1 1 1 + 29 0.675981790917022 0.007406864108024 0.490482462171881 1 1 1 + 29 0.825764905340577 0.173789201249884 0.502492611829213 1 1 1 + 29 0.822805245537287 -0.007756432457789 0.741796928985596 1 1 1 + 29 0.675898562115280 0.179824869345096 0.756258985556697 1 1 1 + 29 0.678426979056062 0.331494122025050 -0.003148551070269 1 1 1 + 29 0.846550120145426 0.499354609757696 0.017872550915664 1 1 1 + 29 0.819800625449165 0.323938621621438 0.252184237023335 1 1 1 + 29 0.659765299367109 0.506947963692592 0.238350959986853 1 1 1 + 29 0.661963201803357 0.345118851270118 0.513603814378374 1 1 1 + 29 0.837002200193228 0.496102506586313 0.480925118120486 1 1 1 + 29 0.835489862079311 0.340627346696086 0.756475917488211 1 1 1 + 29 0.667506202740335 0.510605414031199 0.739765036267333 1 1 1 + 29 0.674901700223710 0.665145510831920 -0.010803722858045 1 1 1 + 29 0.831837694717335 0.841305956573237 0.015782174587943 1 1 1 + 29 0.828822950577369 0.674025417296076 0.241622580228913 1 1 1 + 29 0.663745191649840 0.838921498165338 0.264939463880550 1 1 1 + 29 0.673436178084829 0.660717400231301 0.494835572322835 1 1 1 + 29 0.836047113606255 0.822389065942955 0.497103492759426 1 1 1 + 29 0.832429954570482 0.672823907646999 0.763639818744847 1 1 1 + 29 0.664965489514645 0.833426383732354 0.756336955015301 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.246444102937052 0.019531577328191 0.243062877855090 + 29 -0.619755628093167 0.924202540487066 -0.341306901236661 + 29 -0.341602799780351 -0.570397919301736 -0.298350712903637 + 29 0.649169418855145 0.053646617986144 0.363844939777838 + 29 -0.489485291542427 -0.209982786079502 -0.324773686611062 + 29 -0.241648073268789 -0.123342817117954 -0.340851645015571 + 29 0.120668011945829 -0.376996531206098 -0.699613834226400 + 29 0.548580685136663 0.119351411224776 -0.526166825822526 + 29 0.149700843758804 -0.800519674687131 0.245520766433704 + 29 -0.724067969563154 -0.426129886048668 0.580151276121588 + 29 0.297434085565373 0.007185115665528 0.655474841414572 + 29 0.126305203910656 0.367782020443400 0.036604625418204 + 29 0.178266850967739 0.100736880066298 0.127461839969569 + 29 -0.512403499312791 -0.193569007876277 0.545986900820359 + 29 0.869684560135378 0.521281326464251 -0.457814987756943 + 29 -0.600338185970684 -0.525880759164900 0.008691833097120 + 29 -0.103436200530926 0.499191931012105 -0.432675386334961 + 29 -0.347186369095930 -0.413863785893462 -0.125756948268955 + 29 0.285650330222319 0.002266787362479 0.476820191243219 + 29 -0.496032297952784 -0.059816342463774 0.408112254030484 + 29 -0.123870394233271 -0.349735198355608 0.203486994471472 + 29 0.485897144672971 0.034354453214989 -0.537890795755880 + 29 -0.804682415562362 -0.381039155590510 0.116422323803649 + 29 -0.253730367778523 0.773933258881916 -0.781860767862873 + 29 0.427064089615879 0.634356805595391 0.460599758661040 + 29 0.385092129117456 -0.407396681424877 -0.757731032400931 + 29 0.464218063193103 -0.438309209469453 -0.635942252304547 + 29 -0.506382423698091 -0.012950054357756 0.640959553088362 + 29 0.260742134140200 0.567766483159012 -0.125913193000670 + 29 0.422748331608353 0.175807799726400 -0.507659838161092 + 29 0.419455854716967 -0.728011782642471 -0.707618884100193 + 29 0.332639541996688 -0.548967034417852 0.105542582087025 + 29 -0.181858510328846 -0.531485773323942 0.396940538992881 + 29 0.159216991295543 -0.745420084222377 0.415787097582918 + 29 0.321609407530228 0.044025929113375 -0.959082565342636 + 29 0.033136151755761 0.326938243061275 0.290092498775636 + 29 0.271734063318149 0.555905235747806 -0.371993858241406 + 29 -0.615763792206773 -0.766186204761321 0.096540479634462 + 29 0.273646341181170 0.196015179160293 0.478957801504895 + 29 0.365464024221752 -0.369481078849297 0.336721711240520 + 29 0.548246005230600 0.542087867332388 0.554769106298312 + 29 0.156174812952999 -0.051630771647862 0.380767258157308 + 29 -0.219030521658727 -0.000653575288990 0.236228989876437 + 29 -0.204520450039387 0.353901738646614 0.649371942983194 + 29 0.497942867056232 -0.512028640973183 0.129343562328965 + 29 -0.236739042728844 0.574065526712439 -0.146969655861925 + 29 -0.559868340095877 -0.246601532644314 0.326980747041287 + 29 0.656557829693690 -0.107323259367098 0.122691050826520 + 29 -0.385931582790330 0.216015383336690 -0.527833502068798 + 29 0.075158900942295 -0.418181518209159 0.556364531957978 + 29 -0.656472786680862 0.177122702803532 -0.743985972768242 + 29 -0.940322841711605 -0.158845805410064 0.218294426367119 + 29 0.521499639130515 0.366225896980490 -0.312190220166750 + 29 -0.383316148125428 0.031498355910396 0.127612005572966 + 29 -0.677906999838254 -0.645796433008065 -0.270940210408180 + 29 0.304657846351739 0.782829121155203 0.598495082924236 + 29 0.444631530939534 -0.577110613415719 -0.135085750764974 + 29 0.632352578353313 0.067464350833424 0.178759758685887 + 29 -0.677565982867922 -0.366966931042132 -0.102972748797142 + 29 -0.669335157513099 0.518036051727818 -0.606168047545482 + 29 -0.307689194647055 0.361778498621436 0.629137013632871 + 29 0.384527536403337 -0.182606643941053 -0.535741915415424 + 29 0.070873289359718 0.425387485857412 0.245663152255168 + 29 -0.213853271306657 0.614854987276889 -0.698144011596003 + 29 0.634880497749605 -0.085238293040622 -0.733406383284167 + 29 0.191587963063731 0.170024508786989 0.761973100521615 + 29 -0.207001897454025 0.663126318584884 -0.304132680209571 + 29 -0.299266277572052 0.544739485825627 0.486687549803123 + 29 0.536779642002252 -0.384289761280135 -0.315560347729577 + 29 0.677498472191384 -0.538798196588511 -0.236598269056212 + 29 -0.387986817400616 0.236460268072165 0.562102058094362 + 29 0.024973584128295 0.671961413217888 0.607310037878731 + Velocity (bohr/fs) + 29 0.000611975774317 -0.000095301742738 -0.002938661356962 + 29 -0.004029518741999 -0.001159833147170 -0.002520466919449 + 29 -0.000610582901004 -0.004376090970781 -0.002593023910122 + 29 0.000791316063867 0.002695507327071 0.001111829524035 + 29 -0.007486804289852 -0.001486992409615 -0.002425430821718 + 29 0.001167692840710 -0.003836011168296 0.002272616698504 + 29 0.001576796404303 -0.002521368614061 -0.000748180575626 + 29 -0.000776832546744 -0.003853156880058 -0.002341589919711 + 29 -0.001039279504874 -0.005814759686248 0.005163090704155 + 29 -0.004046697006768 -0.004520262206838 0.003711083206910 + 29 -0.002371793586459 0.000822685583034 0.007958127966329 + 29 0.001175115817203 0.002544790065533 0.003638155090085 + 29 -0.000582767616092 -0.000912563263035 -0.001718475863801 + 29 -0.000015207032602 0.001753761046757 0.007302422012456 + 29 0.006727403296067 -0.001656076962188 -0.001708630604509 + 29 -0.001253899021407 -0.001596964238290 0.004450572337673 + 29 -0.002364328485228 0.002945640111226 0.000491641284500 + 29 0.000167474343330 -0.000010546398013 -0.000146236569130 + 29 0.002506070569936 0.001173735814094 0.005654505861361 + 29 0.001136952308145 -0.003770951011532 0.003214390479007 + 29 0.000526809529398 -0.002274627709084 0.005358078660315 + 29 0.003746759942819 -0.002620121244905 0.003366885929909 + 29 -0.001601465182442 -0.005179164823740 0.004246024593347 + 29 0.000820089482007 0.006039912247882 -0.004331216587686 + 29 -0.000679116034973 0.002193635109119 0.003943412972619 + 29 0.000173525652367 -0.000922552379753 -0.005309682099053 + 29 0.000245788910182 0.003968097013367 -0.000511282862101 + 29 -0.000660892353142 -0.002953034644257 0.004955746274578 + 29 0.004532535132105 0.004534680123598 -0.002213099733329 + 29 0.002117887325383 0.002693627603425 -0.000116887972036 + 29 0.004241639930164 0.000065192430410 -0.006305797646279 + 29 0.004082468231985 -0.001362207212147 -0.003373791629477 + 29 -0.000121710192571 -0.004554814821454 0.003038860931416 + 29 0.000001006044664 -0.001052457541112 0.003333376196169 + 29 0.000856792756548 -0.002179381028959 -0.004707041779674 + 29 -0.000412469152529 0.000617622274782 0.000631780274103 + 29 0.005103239313906 -0.001439598745948 0.001977358117934 + 29 -0.000299388769547 -0.000142907062306 -0.000352253948784 + 29 -0.000971883332094 -0.000323055715642 0.007691642099464 + 29 -0.002268309628316 -0.001706113716191 0.012570525795523 + 29 -0.000743878477076 0.002135360392054 0.006447286904572 + 29 0.001921887315901 -0.001903193305800 0.002034450120047 + 29 0.001128395173370 -0.000570305877206 0.006352864786469 + 29 -0.000812496491447 0.003137101281878 0.000848180662193 + 29 0.000153102565061 -0.003580760204316 0.008970496047189 + 29 0.002519892410505 -0.001533561600043 0.002190620441427 + 29 0.001000872087727 -0.000487136358955 0.005115462159262 + 29 0.004455931407107 -0.000128354825679 0.005138430115685 + 29 0.000287534087578 0.000354715323994 -0.003191485327196 + 29 0.002555252682239 -0.003871320321619 -0.002169233568201 + 29 -0.005556009794656 0.002557410939007 -0.002015977359564 + 29 -0.003114568574546 -0.001152685822376 -0.002631618656692 + 29 0.003317373953824 0.002182925157807 -0.002148305302154 + 29 -0.003696681837369 0.004889782700669 0.000602073342633 + 29 -0.001332064621045 -0.000206589800744 -0.001548055858546 + 29 0.005419907102819 0.003877634332838 -0.001706100720903 + 29 0.004029966060370 0.002879221737528 -0.002266605813389 + 29 0.003673270340533 0.000594169675426 0.005630801602311 + 29 -0.003365268944559 -0.002731641778130 0.003880590046060 + 29 -0.000719273754416 0.001782510688027 -0.001320329511301 + 29 0.001263432714966 0.004408171660465 0.000688590582028 + 29 -0.000190300191020 -0.001933629705712 -0.006011962132991 + 29 -0.001664022678056 0.000494543816748 0.001411264324188 + 29 0.002489703825552 0.003399451375681 0.000663621047799 + 29 0.000953845970024 -0.000435194895959 -0.000397558291686 + 29 -0.002208317408200 0.004299116287606 0.002529639772419 + 29 -0.001749063920260 0.000283137399990 -0.002543796131783 + 29 0.002018114335463 -0.000462909489155 0.003478567352958 + 29 -0.000455495602330 -0.000495366477434 -0.000667326511290 + 29 -0.002877228452449 -0.002148354563653 -0.000584453160479 + 29 0.001197910672475 0.001441502420230 0.002553700733279 + 29 -0.001918196468659 -0.004295747432355 -0.001633143784498 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459059E+06 + 29 0.1661529663E+03 -0.1678738538E+04 0.1899771674E+02 + 29 0.1662278189E+03 -0.1678701538E+04 0.1899933205E+02 + 29 0.1661759942E+03 -0.1678580255E+04 0.1899972260E+02 + 29 0.1661969326E+03 -0.1678361103E+04 0.1900201929E+02 + 29 0.1662198327E+03 -0.1678449928E+04 0.1900056495E+02 + 29 0.1662475921E+03 -0.1678176475E+04 0.1900346534E+02 + 29 0.1661640772E+03 -0.1678659356E+04 0.1900203906E+02 + 29 0.1661755781E+03 -0.1678956230E+04 0.1899398576E+02 + 29 0.1662458784E+03 -0.1678575881E+04 0.1899943593E+02 + 29 0.1661778742E+03 -0.1679058959E+04 0.1899453127E+02 + 29 0.1662104418E+03 -0.1678280554E+04 0.1900216426E+02 + 29 0.1662431688E+03 -0.1678522650E+04 0.1900104020E+02 + 29 0.1661745624E+03 -0.1678362068E+04 0.1900053691E+02 + 29 0.1662447100E+03 -0.1678226018E+04 0.1900262291E+02 + 29 0.1662351996E+03 -0.1678701374E+04 0.1899762801E+02 + 29 0.1662406960E+03 -0.1678331760E+04 0.1900239262E+02 + 29 0.1662413577E+03 -0.1678460456E+04 0.1900080285E+02 + 29 0.1661325111E+03 -0.1678655727E+04 0.1900201500E+02 + 29 0.1661801209E+03 -0.1678719743E+04 0.1899715339E+02 + 29 0.1662208176E+03 -0.1678521417E+04 0.1899756770E+02 + 29 0.1662010276E+03 -0.1678439827E+04 0.1899931707E+02 + 29 0.1662269247E+03 -0.1678793431E+04 0.1899660136E+02 + 29 0.1661877358E+03 -0.1678820259E+04 0.1899871434E+02 + 29 0.1661903453E+03 -0.1678493786E+04 0.1900050611E+02 + 29 0.1661684475E+03 -0.1679074350E+04 0.1899313263E+02 + 29 0.1662603720E+03 -0.1678119319E+04 0.1900389740E+02 + 29 0.1662418428E+03 -0.1678201589E+04 0.1900043886E+02 + 29 0.1662472408E+03 -0.1678613172E+04 0.1899837367E+02 + 29 0.1662498471E+03 -0.1678041223E+04 0.1900578511E+02 + 29 0.1661566932E+03 -0.1678669479E+04 0.1899638314E+02 + 29 0.1662636913E+03 -0.1678249576E+04 0.1900142348E+02 + 29 0.1661488111E+03 -0.1678558460E+04 0.1900054274E+02 + 29 0.1661593374E+03 -0.1678540925E+04 0.1900101453E+02 + 29 0.1662754789E+03 -0.1678194123E+04 0.1900598548E+02 + 29 0.1662263822E+03 -0.1678482131E+04 0.1899786239E+02 + 29 0.1661813088E+03 -0.1678558993E+04 0.1899758641E+02 + 29 0.1662759134E+03 -0.1678534152E+04 0.1899807499E+02 + 29 0.1662853490E+03 -0.1678383091E+04 0.1900185338E+02 + 29 0.1661899861E+03 -0.1678444528E+04 0.1899764042E+02 + 29 0.1661863181E+03 -0.1678464274E+04 0.1900031971E+02 + 29 0.1661896977E+03 -0.1678512681E+04 0.1900252758E+02 + 29 0.1661987156E+03 -0.1678458324E+04 0.1899888633E+02 + 29 0.1661873463E+03 -0.1678478369E+04 0.1899818552E+02 + 29 0.1662476798E+03 -0.1678300467E+04 0.1900201797E+02 + 29 0.1661913819E+03 -0.1678645685E+04 0.1899811689E+02 + 29 0.1662193397E+03 -0.1678416352E+04 0.1900066237E+02 + 29 0.1661922783E+03 -0.1678420700E+04 0.1900104431E+02 + 29 0.1661514288E+03 -0.1678867731E+04 0.1899601306E+02 + 29 0.1662552708E+03 -0.1678005697E+04 0.1900280855E+02 + 29 0.1662282196E+03 -0.1678432828E+04 0.1899932814E+02 + 29 0.1662906414E+03 -0.1678352305E+04 0.1899938764E+02 + 29 0.1662836573E+03 -0.1678083829E+04 0.1900342587E+02 + 29 0.1662496301E+03 -0.1678279767E+04 0.1899991197E+02 + 29 0.1661649333E+03 -0.1678464991E+04 0.1899986995E+02 + 29 0.1661783135E+03 -0.1678438858E+04 0.1900019556E+02 + 29 0.1662445205E+03 -0.1678134293E+04 0.1900295229E+02 + 29 0.1662424783E+03 -0.1678191770E+04 0.1900123675E+02 + 29 0.1661527161E+03 -0.1678498178E+04 0.1899917850E+02 + 29 0.1661898728E+03 -0.1678728057E+04 0.1899822502E+02 + 29 0.1661708006E+03 -0.1678428310E+04 0.1900193102E+02 + 29 0.1662041524E+03 -0.1678429555E+04 0.1899946855E+02 + 29 0.1661778118E+03 -0.1678620859E+04 0.1899712726E+02 + 29 0.1662153849E+03 -0.1678246115E+04 0.1900443168E+02 + 29 0.1662161786E+03 -0.1678632057E+04 0.1899761459E+02 + 29 0.1662314214E+03 -0.1678391601E+04 0.1900041136E+02 + 29 0.1662244964E+03 -0.1678429417E+04 0.1899852784E+02 + 29 0.1662285732E+03 -0.1678026186E+04 0.1900490043E+02 + 29 0.1662044821E+03 -0.1678363939E+04 0.1899951672E+02 + 29 0.1661739536E+03 -0.1678614623E+04 0.1899837649E+02 + 29 0.1662382149E+03 -0.1678094945E+04 0.1900403399E+02 + 29 0.1662369462E+03 -0.1678567568E+04 0.1899826325E+02 + 29 0.1661903977E+03 -0.1678457542E+04 0.1899919384E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5200000000E+02, Etot,Ep,Ek (eV) = -0.3576770657E+06 -0.3576786284E+06 0.1562719911E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5200000000E+02 0.16791E+03 0.30000E+03 0.34293E+03 0.10000E+03 0.17832E+05 + TOTAL MOMENTUM + 0.11505E+01 -0.10754E+01 0.48839E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9179634228E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725831E+03 -0.185858E+01 0.265979E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.185860E+01 0.726005E+03 -0.357003E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.266004E+00 -0.356984E+00 0.727001E+03 + Pressure Internal(Hartree/bohr^3) + -0.4624194761E-02 0.1184087449E-04 -0.1694604047E-05 + 0.1184087449E-04 -0.4625300380E-02 0.2274367514E-05 + -0.1694604047E-05 0.2274367514E-05 -0.4631645417E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998072410624966 0.998648015299392 0.000414265274150 1 1 1 + 29 0.156942265076728 0.173240736687859 0.986870806328184 1 1 1 + 29 0.158767373692110 0.988542165142004 0.243937182962841 1 1 1 + 29 0.007654891791578 0.166548294256863 0.261342822602261 1 1 1 + 29 0.982077043620476 0.999216700592169 0.482345821686109 1 1 1 + 29 0.163724459105331 0.156730143712203 0.500315879048302 1 1 1 + 29 0.174302099848750 0.992493921813205 0.737679217835438 1 1 1 + 29 0.003355025115652 0.162562901095918 0.733999847104692 1 1 1 + 29 0.996411909098786 0.318188618879527 0.014288619095381 1 1 1 + 29 0.152083687712269 0.486165553518272 0.019556802077677 1 1 1 + 29 0.170271686652864 0.335096412424343 0.280244954819815 1 1 1 + 29 0.005537406513933 0.509889041695683 0.261543474477214 1 1 1 + 29 0.000608178494046 0.333635787000132 0.505204502804829 1 1 1 + 29 0.162449868628540 0.499179528962530 0.525359253580940 1 1 1 + 29 0.185173340713422 0.333036107350622 0.739296680699827 1 1 1 + 29 0.990824452650979 0.489601014588814 0.760388363950137 1 1 1 + 29 0.995092787959392 0.678336234805131 0.994778670952741 1 1 1 + 29 0.162519775832269 0.827786862705582 0.995749831387684 1 1 1 + 29 0.173951047207681 0.667513370945892 0.273381598217734 1 1 1 + 29 0.996866775273133 0.826163499543194 0.263924314792325 1 1 1 + 29 0.997785411045869 0.660283790634100 0.518088877343671 1 1 1 + 29 0.180197217451625 0.830753994491346 0.502997298944796 1 1 1 + 29 0.155469765150488 0.655362376894387 0.767775640890566 1 1 1 + 29 0.998888268983741 0.847894892550508 0.729267199903241 1 1 1 + 29 0.336187870958361 0.011422271138119 0.014563618734253 1 1 1 + 29 0.506660956760095 0.159344615463070 0.974346259412680 1 1 1 + 29 0.506476061185858 0.998714179379447 0.239203927589713 1 1 1 + 29 0.325421743607613 0.165276003917994 0.269582206842189 1 1 1 + 29 0.342973952875337 0.007971335552333 0.495659154561253 1 1 1 + 29 0.510825334925540 0.174881522704531 0.493705864127717 1 1 1 + 29 0.512762593260752 0.994582274796254 0.724413740483390 1 1 1 + 29 0.342044897735361 0.157470951926278 0.746056267606370 1 1 1 + 29 0.327596443412442 0.317753235024332 0.017639017245365 1 1 1 + 29 0.501465357728273 0.493793533287354 0.015085524906335 1 1 1 + 29 0.505477091223131 0.329253604147355 0.226137264791463 1 1 1 + 29 0.331723371064515 0.502823902207499 0.258401003564524 1 1 1 + 29 0.344926600116537 0.338045080779271 0.497942004383657 1 1 1 + 29 0.493615937689940 0.490995743898661 0.507266059282193 1 1 1 + 29 0.503261296812793 0.337821951700522 0.770466194936611 1 1 1 + 29 0.335470600146346 0.494916725241658 0.786597076810391 1 1 1 + 29 0.339051063096020 0.675792848257591 0.025840685055238 1 1 1 + 29 0.506469824322889 0.830481784440422 0.016082707406488 1 1 1 + 29 0.496865258374993 0.667344163978507 0.269504769433723 1 1 1 + 29 0.333798740841393 0.841776746740240 0.264022396991678 1 1 1 + 29 0.339024670119967 0.655253874424910 0.526687484550152 1 1 1 + 29 0.499476497661878 0.836783443032799 0.499312203755735 1 1 1 + 29 0.494725246781765 0.660442381514509 0.770638502098792 1 1 1 + 29 0.347375443362816 0.834068655702383 0.764399770118847 1 1 1 + 29 0.661171407172295 0.002370107528729 0.981785778037214 1 1 1 + 29 0.836941281257424 0.158270860702207 0.003295477476626 1 1 1 + 29 0.820780513988465 0.007588365141631 0.233796436673896 1 1 1 + 29 0.653361871788344 0.164977393190721 0.241651688765719 1 1 1 + 29 0.676131881007639 0.007505466421607 0.490336398828216 1 1 1 + 29 0.825596271642170 0.174015584420018 0.502533126276914 1 1 1 + 29 0.822748252044974 0.992238506635220 0.741692158569547 1 1 1 + 29 0.676147603538215 0.179999096925773 0.756134115311717 1 1 1 + 29 0.678610629397653 0.331631584425410 0.996695305679814 1 1 1 + 29 0.846715928601028 0.499381673436675 0.018262092713539 1 1 1 + 29 0.819649406413488 0.323814595751246 0.252455069022863 1 1 1 + 29 0.659736644050088 0.507026949047663 0.238265533511336 1 1 1 + 29 0.662023902230767 0.345320607480020 0.513645085831017 1 1 1 + 29 0.836990694129851 0.496014174014430 0.480512822560922 1 1 1 + 29 0.835412252335687 0.340647292275080 0.756571444033006 1 1 1 + 29 0.667623075529148 0.510758655389413 0.739818484852572 1 1 1 + 29 0.674941466907273 0.665125938600754 0.989176329278105 1 1 1 + 29 0.831734017587188 0.841503998921881 0.015950031027117 1 1 1 + 29 0.828743341667482 0.674033904483436 0.241448940552007 1 1 1 + 29 0.663840806822870 0.838896239203247 0.265176169009319 1 1 1 + 29 0.673411318323099 0.660697129331564 0.494792492027345 1 1 1 + 29 0.835909042054252 0.822293271666899 0.497065345566348 1 1 1 + 29 0.832488179693718 0.672889057621158 0.763811442832366 1 1 1 + 29 0.664876421552293 0.833222613584625 0.756217063847399 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001927589375035 -0.001351984700608 0.000414265274151 1 1 1 + 29 0.156942265076728 0.173240736687859 -0.013129193671816 1 1 1 + 29 0.158767373692110 -0.011457834857997 0.243937182962842 1 1 1 + 29 0.007654891791577 0.166548294256863 0.261342822602261 1 1 1 + 29 -0.017922956379525 -0.000783299407831 0.482345821686109 1 1 1 + 29 0.163724459105331 0.156730143712202 0.500315879048301 1 1 1 + 29 0.174302099848750 -0.007506078186795 0.737679217835439 1 1 1 + 29 0.003355025115652 0.162562901095918 0.733999847104693 1 1 1 + 29 -0.003588090901214 0.318188618879527 0.014288619095381 1 1 1 + 29 0.152083687712269 0.486165553518271 0.019556802077677 1 1 1 + 29 0.170271686652863 0.335096412424343 0.280244954819815 1 1 1 + 29 0.005537406513933 0.509889041695684 0.261543474477214 1 1 1 + 29 0.000608178494046 0.333635787000133 0.505204502804828 1 1 1 + 29 0.162449868628540 0.499179528962530 0.525359253580940 1 1 1 + 29 0.185173340713423 0.333036107350623 0.739296680699828 1 1 1 + 29 -0.009175547349021 0.489601014588814 0.760388363950137 1 1 1 + 29 -0.004907212040608 0.678336234805131 -0.005221329047258 1 1 1 + 29 0.162519775832269 0.827786862705582 -0.004250168612317 1 1 1 + 29 0.173951047207680 0.667513370945892 0.273381598217734 1 1 1 + 29 -0.003133224726868 0.826163499543194 0.263924314792325 1 1 1 + 29 -0.002214588954130 0.660283790634101 0.518088877343671 1 1 1 + 29 0.180197217451625 0.830753994491346 0.502997298944795 1 1 1 + 29 0.155469765150487 0.655362376894386 0.767775640890566 1 1 1 + 29 -0.001111731016259 0.847894892550509 0.729267199903241 1 1 1 + 29 0.336187870958361 0.011422271138119 0.014563618734254 1 1 1 + 29 0.506660956760095 0.159344615463070 -0.025653740587319 1 1 1 + 29 0.506476061185858 -0.001285820620553 0.239203927589713 1 1 1 + 29 0.325421743607613 0.165276003917994 0.269582206842189 1 1 1 + 29 0.342973952875337 0.007971335552333 0.495659154561252 1 1 1 + 29 0.510825334925540 0.174881522704530 0.493705864127717 1 1 1 + 29 0.512762593260753 -0.005417725203746 0.724413740483390 1 1 1 + 29 0.342044897735360 0.157470951926279 0.746056267606371 1 1 1 + 29 0.327596443412442 0.317753235024331 0.017639017245365 1 1 1 + 29 0.501465357728274 0.493793533287354 0.015085524906335 1 1 1 + 29 0.505477091223132 0.329253604147356 0.226137264791463 1 1 1 + 29 0.331723371064515 0.502823902207499 0.258401003564524 1 1 1 + 29 0.344926600116537 0.338045080779270 0.497942004383656 1 1 1 + 29 0.493615937689942 0.490995743898660 0.507266059282193 1 1 1 + 29 0.503261296812794 0.337821951700522 0.770466194936611 1 1 1 + 29 0.335470600146346 0.494916725241657 0.786597076810391 1 1 1 + 29 0.339051063096020 0.675792848257591 0.025840685055238 1 1 1 + 29 0.506469824322889 0.830481784440422 0.016082707406488 1 1 1 + 29 0.496865258374993 0.667344163978507 0.269504769433724 1 1 1 + 29 0.333798740841393 0.841776746740240 0.264022396991678 1 1 1 + 29 0.339024670119967 0.655253874424908 0.526687484550152 1 1 1 + 29 0.499476497661878 0.836783443032799 0.499312203755735 1 1 1 + 29 0.494725246781765 0.660442381514510 0.770638502098791 1 1 1 + 29 0.347375443362816 0.834068655702383 0.764399770118846 1 1 1 + 29 0.661171407172293 0.002370107528729 -0.018214221962786 1 1 1 + 29 0.836941281257425 0.158270860702206 0.003295477476626 1 1 1 + 29 0.820780513988466 0.007588365141631 0.233796436673896 1 1 1 + 29 0.653361871788344 0.164977393190721 0.241651688765719 1 1 1 + 29 0.676131881007639 0.007505466421608 0.490336398828216 1 1 1 + 29 0.825596271642170 0.174015584420018 0.502533126276914 1 1 1 + 29 0.822748252044974 -0.007761493364780 0.741692158569547 1 1 1 + 29 0.676147603538215 0.179999096925774 0.756134115311716 1 1 1 + 29 0.678610629397653 0.331631584425410 -0.003304694320186 1 1 1 + 29 0.846715928601029 0.499381673436675 0.018262092713539 1 1 1 + 29 0.819649406413488 0.323814595751246 0.252455069022863 1 1 1 + 29 0.659736644050088 0.507026949047663 0.238265533511336 1 1 1 + 29 0.662023902230767 0.345320607480021 0.513645085831018 1 1 1 + 29 0.836990694129850 0.496014174014429 0.480512822560922 1 1 1 + 29 0.835412252335687 0.340647292275080 0.756571444033007 1 1 1 + 29 0.667623075529148 0.510758655389412 0.739818484852572 1 1 1 + 29 0.674941466907272 0.665125938600755 -0.010823670721895 1 1 1 + 29 0.831734017587188 0.841503998921880 0.015950031027116 1 1 1 + 29 0.828743341667482 0.674033904483435 0.241448940552007 1 1 1 + 29 0.663840806822870 0.838896239203247 0.265176169009319 1 1 1 + 29 0.673411318323100 0.660697129331564 0.494792492027345 1 1 1 + 29 0.835909042054251 0.822293271666899 0.497065345566347 1 1 1 + 29 0.832488179693718 0.672889057621159 0.763811442832366 1 1 1 + 29 0.664876421552292 0.833222613584624 0.756217063847399 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.243878990585949 0.025346351848803 0.230218519626812 + 29 -0.635411228978492 0.923717862615605 -0.341427111907020 + 29 -0.327597078558432 -0.583843628850813 -0.316369698916858 + 29 0.648284575675571 0.077604152552186 0.355410365580430 + 29 -0.498175081957866 -0.226386025437119 -0.309057911311429 + 29 -0.230364532982166 -0.123227749684237 -0.334967882242973 + 29 0.107922911693715 -0.384594344082954 -0.701060122471951 + 29 0.552825195675837 0.110563140548166 -0.522744763553046 + 29 0.159369264779311 -0.820919901841069 0.261573060949943 + 29 -0.727382690257028 -0.424367589068431 0.579396600926492 + 29 0.272985186047368 0.007494863999938 0.663540363223554 + 29 0.119889071671058 0.365290350734958 0.037050616700635 + 29 0.180069291801004 0.095807016470847 0.104961782318287 + 29 -0.514452906223889 -0.182134933654638 0.557652467657632 + 29 0.882514528775430 0.527569437961977 -0.460623668280452 + 29 -0.595930254063417 -0.518884516128256 0.015690579022820 + 29 -0.110176054731920 0.496429763708854 -0.433858444870192 + 29 -0.345180415290854 -0.407594095520456 -0.121073624904229 + 29 0.287009185717369 0.008843666529145 0.478857310733009 + 29 -0.493501180506971 -0.061718936615199 0.408863218518100 + 29 -0.118529340558225 -0.357507966665085 0.206382003948862 + 29 0.481959672642036 0.026048114291281 -0.539997943685476 + 29 -0.808474959218180 -0.394728298663800 0.105721257966704 + 29 -0.250520240381961 0.795651210539759 -0.790301159923863 + 29 0.425861773107426 0.630673080378703 0.474579072038250 + 29 0.376721260633606 -0.398513701089229 -0.768544082433786 + 29 0.458852680187125 -0.415478572852180 -0.635638727350723 + 29 -0.502076233229706 -0.035075476144550 0.659101045863042 + 29 0.269159889141511 0.598244405802528 -0.137646440193804 + 29 0.410734679513658 0.173062410658913 -0.508242960915959 + 29 0.419853077438705 -0.732370811989696 -0.720906449632022 + 29 0.343159703935917 -0.544755239076019 0.093000250330299 + 29 -0.168721291259860 -0.527038289994130 0.390646207848790 + 29 0.156916682860277 -0.757378568617801 0.418341469935653 + 29 0.320004235539394 0.044525045957651 -0.969932530822148 + 29 0.035592673756274 0.332960992525757 0.281096975066510 + 29 0.277097383824584 0.550538277954035 -0.362817937247345 + 29 -0.620301993105214 -0.761729146138961 0.082105351232551 + 29 0.261972599450803 0.183244084753381 0.507623387957546 + 29 0.356888961440997 -0.380055963627354 0.351294738103764 + 29 0.540590163939133 0.544537558879619 0.560703230964406 + 29 0.153061504315933 -0.060433520897750 0.368686766378104 + 29 -0.203774156936830 -0.007932811150763 0.250090155780080 + 29 -0.218405868286931 0.356729810549388 0.644172610542414 + 29 0.497158781430459 -0.512217221296902 0.136570495847189 + 29 -0.222211127118566 0.571628906750119 -0.135060790408211 + 29 -0.551899936208616 -0.237150913190634 0.331697739307718 + 29 0.662021045280821 -0.112807086585018 0.128792564206924 + 29 -0.374229421457280 0.216496236963656 -0.524643797734828 + 29 0.085195392431700 -0.431765504129768 0.553297900584620 + 29 -0.677106395794533 0.175350177915995 -0.743593290548521 + 29 -0.951023702316944 -0.168728164644737 0.223121726496629 + 29 0.529814436071058 0.367725536074926 -0.317782931606045 + 29 -0.398051507156814 0.044789291210261 0.130083602632492 + 29 -0.673481032443367 -0.640926011414142 -0.272250615664421 + 29 0.326460046285109 0.791603380686940 0.584463535841861 + 29 0.451223891275065 -0.568781717152006 -0.148278354330800 + 29 0.634933830151905 0.077928991561507 0.184744181551298 + 29 -0.679858032849771 -0.365263852461391 -0.077470678233836 + 29 -0.671394297133232 0.526248659437276 -0.609966469503900 + 29 -0.290058565804164 0.364416290999383 0.621151789793314 + 29 0.382883439520449 -0.193733046629998 -0.553848919311097 + 29 0.048452936836743 0.414992067891241 0.250106415637822 + 29 -0.207697088334413 0.625018843590823 -0.694659479634883 + 29 0.633190552201542 -0.085015330975193 -0.739052041560164 + 29 0.186436301801266 0.182458064557912 0.768531816703195 + 29 -0.210980387559230 0.660106604244866 -0.314881613362829 + 29 -0.281183456914369 0.538138277283088 0.495508868941744 + 29 0.529162248615056 -0.379410856625545 -0.322320673987787 + 29 0.666741751822429 -0.535143896772673 -0.244054787592823 + 29 -0.388184222554765 0.234169294088620 0.565603228701343 + 29 0.018465635972979 0.660409565281645 0.599453423282483 + Velocity (bohr/fs) + 29 0.000622315374363 -0.000092605170085 -0.002730937601922 + 29 -0.003484176380690 -0.001305111530646 -0.002193360900830 + 29 -0.000462414240334 -0.003812422060614 -0.002268495479980 + 29 0.000540436594457 0.002427621328438 0.000910336727377 + 29 -0.006657498382424 -0.001289416711021 -0.002113827082269 + 29 0.001124000878298 -0.003446599687798 0.002154358825386 + 29 0.001399320662716 -0.002183390373548 -0.000487178860981 + 29 -0.000855490371770 -0.003527344828831 -0.001980971771490 + 29 -0.000985201517737 -0.005053777855754 0.004614988648694 + 29 -0.003472907758393 -0.003984781674844 0.003208348286228 + 29 -0.002229919878158 0.000744397221421 0.007039787081913 + 29 0.001032475805748 0.002208541864535 0.003290745960370 + 29 -0.000577757931695 -0.000854839481067 -0.001590936129506 + 29 0.000126689918121 0.001642552206782 0.006474344759005 + 29 0.005863910987538 -0.001646020455253 -0.001424551212772 + 29 -0.000973972016056 -0.001305955546972 0.004034576486514 + 29 -0.002115881516328 0.002536304758913 0.000564608765960 + 29 0.000246670544323 0.000102817299472 -0.000098907872664 + 29 0.002195358973926 0.001063386197726 0.004999467544887 + 29 0.001166914029585 -0.003404678360942 0.002804577476565 + 29 0.000511126748996 -0.001966962903660 0.004805198778161 + 29 0.003266942813031 -0.002385445694761 0.003202174839301 + 29 -0.001232275932031 -0.004592814414723 0.003821938315754 + 29 0.000813038100752 0.005265148556590 -0.003714531666153 + 29 -0.000732838990604 0.001817167712831 0.003449832804944 + 29 0.000053210530841 -0.000726753975250 -0.004608551100601 + 29 0.000096711445652 0.003716981385535 -0.000289908013199 + 29 -0.000461644074543 -0.002672656806920 0.004318381448360 + 29 0.004039778159198 0.003954696526960 -0.001971841361876 + 29 0.001807484384939 0.002396142802074 0.000032938311144 + 29 0.003733524175269 0.000258946555575 -0.005525679557873 + 29 0.003611481176104 -0.001086267411923 -0.003088134595262 + 29 -0.000062461391334 -0.003987669879535 0.002649343894835 + 29 -0.000042338321729 -0.000749271113583 0.002910183998499 + 29 0.000689569500143 -0.001989422263120 -0.004006688069131 + 29 -0.000383627710880 0.000470073364259 0.000495055241920 + 29 0.004554976484873 -0.001457493659845 0.001894547705348 + 29 -0.000102519809714 0.000079381521553 -0.000344033737522 + 29 -0.000955049108695 -0.000344989239101 0.006843491140047 + 29 -0.002156817475303 -0.001445375569113 0.011310848926023 + 29 -0.000823872129829 0.001788704252967 0.005696879447573 + 29 0.001701381205453 -0.001711396143335 0.001743279761017 + 29 0.001081614649911 -0.000516252010492 0.005697288325592 + 29 -0.000679299606326 0.002749003779039 0.000592563530364 + 29 0.000002764301223 -0.003108619946156 0.008102365277694 + 29 0.002349036497640 -0.001548114237871 0.002026089988682 + 29 0.001060174524199 -0.000375785298222 0.004551037555503 + 29 0.003862376213612 -0.000086337065168 0.004627585316551 + 29 0.000364873375968 0.000262652822798 -0.002751576476943 + 29 0.002296389457565 -0.003396085421963 -0.002119916644656 + 29 -0.004858402369223 0.002272063346555 -0.001625534938285 + 29 -0.002567023573678 -0.001000991763426 -0.002448004536629 + 29 0.002865951770177 0.001880109045073 -0.001862924709529 + 29 -0.003247022059029 0.004425961679705 0.000510992682972 + 29 -0.001023667727020 -0.000011394751350 -0.001330203713597 + 29 0.004831024799122 0.003302695216560 -0.001709753628518 + 29 0.003533740572468 0.002769030946768 -0.002017676820333 + 29 0.003159301460142 0.000519186219474 0.005058977993903 + 29 -0.002867526193784 -0.002378183701839 0.003545466097823 + 29 -0.000469153465563 0.001474363753669 -0.001031525096108 + 29 0.001228065847167 0.003900090418148 0.000453688682368 + 29 -0.000277646958830 -0.001702854242838 -0.005305459195410 + 29 -0.001526058725073 0.000333714832415 0.001212583409262 + 29 0.002316530251282 0.002914621559274 0.000792642797211 + 29 0.000691916578031 -0.000371550486375 -0.000159245485316 + 29 -0.002055279249488 0.003852275290142 0.002085697458001 + 29 -0.001529704286193 0.000075849711005 -0.002223244676672 + 29 0.001910406296862 -0.000568139588125 0.003021655379719 + 29 -0.000559096080248 -0.000344951863757 -0.000518181361039 + 29 -0.002794358981048 -0.001802228836689 -0.000464502856792 + 29 0.001193029613493 0.001243457279686 0.002162635554840 + 29 -0.001746283050377 -0.004079728074270 -0.001646818111342 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459056E+06 + 29 0.1661541030E+03 -0.1678743198E+04 0.1899771542E+02 + 29 0.1662291144E+03 -0.1678707067E+04 0.1899929787E+02 + 29 0.1661764998E+03 -0.1678587413E+04 0.1899970915E+02 + 29 0.1661970918E+03 -0.1678353931E+04 0.1900198854E+02 + 29 0.1662200450E+03 -0.1678445369E+04 0.1900050882E+02 + 29 0.1662483192E+03 -0.1678188129E+04 0.1900358346E+02 + 29 0.1661647928E+03 -0.1678658309E+04 0.1900207404E+02 + 29 0.1661763401E+03 -0.1678965482E+04 0.1899389121E+02 + 29 0.1662484579E+03 -0.1678563636E+04 0.1899936940E+02 + 29 0.1661793654E+03 -0.1679080732E+04 0.1899460966E+02 + 29 0.1662096772E+03 -0.1678267991E+04 0.1900205288E+02 + 29 0.1662455724E+03 -0.1678526324E+04 0.1900110628E+02 + 29 0.1661746180E+03 -0.1678367641E+04 0.1900054053E+02 + 29 0.1662466597E+03 -0.1678220024E+04 0.1900263691E+02 + 29 0.1662373030E+03 -0.1678715183E+04 0.1899760213E+02 + 29 0.1662402091E+03 -0.1678331884E+04 0.1900235125E+02 + 29 0.1662425817E+03 -0.1678474727E+04 0.1900086103E+02 + 29 0.1661330824E+03 -0.1678662104E+04 0.1900207879E+02 + 29 0.1661813795E+03 -0.1678715762E+04 0.1899709223E+02 + 29 0.1662206493E+03 -0.1678520170E+04 0.1899742499E+02 + 29 0.1662013306E+03 -0.1678442947E+04 0.1899930819E+02 + 29 0.1662285527E+03 -0.1678811703E+04 0.1899665322E+02 + 29 0.1661897125E+03 -0.1678810397E+04 0.1899871745E+02 + 29 0.1661920639E+03 -0.1678491500E+04 0.1900043315E+02 + 29 0.1661696062E+03 -0.1679085096E+04 0.1899312410E+02 + 29 0.1662618583E+03 -0.1678120537E+04 0.1900401982E+02 + 29 0.1662410930E+03 -0.1678197510E+04 0.1900034517E+02 + 29 0.1662502842E+03 -0.1678601055E+04 0.1899834755E+02 + 29 0.1662532828E+03 -0.1678030237E+04 0.1900585874E+02 + 29 0.1661577703E+03 -0.1678674395E+04 0.1899639808E+02 + 29 0.1662654879E+03 -0.1678261558E+04 0.1900153221E+02 + 29 0.1661495015E+03 -0.1678539233E+04 0.1900050569E+02 + 29 0.1661591053E+03 -0.1678540528E+04 0.1900099726E+02 + 29 0.1662790567E+03 -0.1678191842E+04 0.1900612351E+02 + 29 0.1662277978E+03 -0.1678469485E+04 0.1899771507E+02 + 29 0.1661807405E+03 -0.1678563571E+04 0.1899749551E+02 + 29 0.1662771280E+03 -0.1678540734E+04 0.1899807468E+02 + 29 0.1662856550E+03 -0.1678400257E+04 0.1900189843E+02 + 29 0.1661905152E+03 -0.1678449105E+04 0.1899754504E+02 + 29 0.1661879897E+03 -0.1678477335E+04 0.1900034422E+02 + 29 0.1661904376E+03 -0.1678515266E+04 0.1900259759E+02 + 29 0.1661983326E+03 -0.1678468987E+04 0.1899887433E+02 + 29 0.1661880060E+03 -0.1678488431E+04 0.1899822465E+02 + 29 0.1662481754E+03 -0.1678287399E+04 0.1900192380E+02 + 29 0.1661918851E+03 -0.1678656636E+04 0.1899812690E+02 + 29 0.1662199659E+03 -0.1678424510E+04 0.1900069737E+02 + 29 0.1661929756E+03 -0.1678410663E+04 0.1900101855E+02 + 29 0.1661516921E+03 -0.1678869825E+04 0.1899590348E+02 + 29 0.1662548052E+03 -0.1678011775E+04 0.1900287115E+02 + 29 0.1662299403E+03 -0.1678441200E+04 0.1899938897E+02 + 29 0.1662937598E+03 -0.1678329521E+04 0.1899932716E+02 + 29 0.1662856460E+03 -0.1678071375E+04 0.1900341687E+02 + 29 0.1662521393E+03 -0.1678271404E+04 0.1899987853E+02 + 29 0.1661682279E+03 -0.1678468521E+04 0.1900000351E+02 + 29 0.1661786275E+03 -0.1678427639E+04 0.1900013457E+02 + 29 0.1662461393E+03 -0.1678128382E+04 0.1900296774E+02 + 29 0.1662427562E+03 -0.1678201578E+04 0.1900126972E+02 + 29 0.1661536995E+03 -0.1678511263E+04 0.1899925175E+02 + 29 0.1661914077E+03 -0.1678721831E+04 0.1899819722E+02 + 29 0.1661719891E+03 -0.1678421295E+04 0.1900193413E+02 + 29 0.1662047357E+03 -0.1678437547E+04 0.1899952102E+02 + 29 0.1661793370E+03 -0.1678624842E+04 0.1899708030E+02 + 29 0.1662166764E+03 -0.1678239867E+04 0.1900449469E+02 + 29 0.1662162309E+03 -0.1678633037E+04 0.1899754456E+02 + 29 0.1662336520E+03 -0.1678391918E+04 0.1900048460E+02 + 29 0.1662247799E+03 -0.1678433252E+04 0.1899846728E+02 + 29 0.1662298501E+03 -0.1678017421E+04 0.1900494032E+02 + 29 0.1662049504E+03 -0.1678352693E+04 0.1899947327E+02 + 29 0.1661753384E+03 -0.1678610661E+04 0.1899844642E+02 + 29 0.1662386890E+03 -0.1678100823E+04 0.1900412630E+02 + 29 0.1662380631E+03 -0.1678577695E+04 0.1899829723E+02 + 29 0.1661899156E+03 -0.1678454777E+04 0.1899914840E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5300000000E+02, Etot,Ep,Ek (eV) = -0.3576773237E+06 -0.3576785654E+06 0.1241735622E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5300000000E+02 0.13342E+03 0.30000E+03 0.33897E+03 0.10000E+03 0.17966E+05 + TOTAL MOMENTUM + 0.10502E+01 -0.98090E+00 0.44554E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8494616252E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725642E+03 -0.187168E+01 0.276427E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.187168E+01 0.725851E+03 -0.346021E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.276439E+00 -0.346032E+00 0.726810E+03 + Pressure Internal(Hartree/bohr^3) + -0.4622986812E-02 0.1192428290E-04 -0.1761125849E-05 + 0.1192428290E-04 -0.4624318188E-02 0.2204498910E-05 + -0.1761125849E-05 0.2204498910E-05 -0.4630426548E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998103036677980 0.998643534397112 0.000221473663773 1 1 1 + 29 0.156784780091983 0.173173627217538 0.986721482237984 1 1 1 + 29 0.158748172520523 0.988369064743924 0.243782358453220 1 1 1 + 29 0.007675478001948 0.166660574417841 0.261402558270355 1 1 1 + 29 0.981771121079116 0.999158357622734 0.482201702735755 1 1 1 + 29 0.163778306296716 0.156570825873063 0.500469574354877 1 1 1 + 29 0.174366378385950 0.992395137453791 0.737652604413828 1 1 1 + 29 0.003311403412185 0.162398196902788 0.733867229641005 1 1 1 + 29 0.996365008662477 0.317959483823696 0.014607596115129 1 1 1 + 29 0.151927369140887 0.485983328352935 0.019774388256068 1 1 1 + 29 0.170166144597576 0.335130955532475 0.280728755247277 1 1 1 + 29 0.005584552501206 0.509989129856979 0.261772489728899 1 1 1 + 29 0.000580069136973 0.333595389255534 0.505092495648084 1 1 1 + 29 0.162459351549453 0.499257138528502 0.525804745980500 1 1 1 + 29 0.185439695863521 0.332955922653346 0.739202201114253 1 1 1 + 29 0.990783352242207 0.489543947007071 0.760669456822038 1 1 1 + 29 0.994995223365232 0.678450639159548 0.994822578610029 1 1 1 + 29 0.162533651891314 0.827794489413845 0.995744205467826 1 1 1 + 29 0.174051069740911 0.667562729479288 0.273725100309448 1 1 1 + 29 0.996924455668363 0.826005700143987 0.264115540973188 1 1 1 + 29 0.997809993702450 0.660194875348064 0.518421692766982 1 1 1 + 29 0.180345678958131 0.830642950084539 0.503226188497628 1 1 1 + 29 0.155418145491329 0.655151686592201 0.768040966664673 1 1 1 + 29 0.998927805188747 0.848134027533723 0.729016537548349 1 1 1 + 29 0.336150836654365 0.011502315851360 0.014799137938492 1 1 1 + 29 0.506660797109942 0.159313624811972 0.974033045345703 1 1 1 + 29 0.506477349272434 0.998889827628457 0.239190380500763 1 1 1 + 29 0.325403797514627 0.165152038660896 0.269876339883659 1 1 1 + 29 0.343159818588219 0.008150947449368 0.495523136910232 1 1 1 + 29 0.510906466572345 0.174991672840864 0.493713487827515 1 1 1 + 29 0.512933172909288 0.994599427119119 0.724036092448565 1 1 1 + 29 0.342210341441780 0.157424275027540 0.745840013523968 1 1 1 + 29 0.327594719599714 0.317571593108836 0.017819612777911 1 1 1 + 29 0.501462293519797 0.493764003963205 0.015284013748431 1 1 1 + 29 0.505506902380094 0.329160835609213 0.225868118640542 1 1 1 + 29 0.331705293434474 0.502843421849180 0.258432568207056 1 1 1 + 29 0.345136353941948 0.337973497259624 0.498077879735493 1 1 1 + 29 0.493615507893711 0.491004756187920 0.507241215445913 1 1 1 + 29 0.503215080687478 0.337804637964471 0.770937945588079 1 1 1 + 29 0.335367869156454 0.494852208031117 0.787381893413685 1 1 1 + 29 0.339008996334480 0.675872172073438 0.026231947016981 1 1 1 + 29 0.506547825535610 0.830402670490815 0.016200369816030 1 1 1 + 29 0.496916949870522 0.667320226863781 0.269899315812621 1 1 1 + 29 0.333768696988471 0.841902012417194 0.264056953269106 1 1 1 + 29 0.339021324372084 0.655112982337465 0.527250882964047 1 1 1 + 29 0.499587220785185 0.836707500583389 0.499454861749162 1 1 1 + 29 0.494778374611558 0.660426574328202 0.770952285914535 1 1 1 + 29 0.347550319039742 0.834065431543283 0.764721017108156 1 1 1 + 29 0.661190979646642 0.002380801278480 0.981599460285334 1 1 1 + 29 0.837047409435081 0.158116046594349 0.003141894611814 1 1 1 + 29 0.820559453919727 0.007692732760951 0.233690912312153 1 1 1 + 29 0.653249216560701 0.164932051702983 0.241478695301533 1 1 1 + 29 0.676261372242802 0.007590273816765 0.490209862176196 1 1 1 + 29 0.825448149580222 0.174220965750300 0.502567384901071 1 1 1 + 29 0.822705383989282 0.992242455953480 0.741602281545080 1 1 1 + 29 0.676369841615609 0.180147056172140 0.756008798939188 1 1 1 + 29 0.678771704980795 0.331764248463073 0.996556204205293 1 1 1 + 29 0.846858318524742 0.499405257773855 0.018612826339704 1 1 1 + 29 0.819520890534115 0.323706623386427 0.252703041695375 1 1 1 + 29 0.659719532181053 0.507091791853703 0.238200017903520 1 1 1 + 29 0.662083002939325 0.345499315610487 0.513670202210486 1 1 1 + 29 0.836975114983472 0.495936388561657 0.480148775337349 1 1 1 + 29 0.835340990934299 0.340659901478147 0.756653353661792 1 1 1 + 29 0.667732186514942 0.510889743226188 0.739881022931740 1 1 1 + 29 0.674969198552269 0.665109265079755 0.989172974901994 1 1 1 + 29 0.831637196682649 0.841681756418894 0.016087372707406 1 1 1 + 29 0.828673723798036 0.674032816639982 0.241297254956150 1 1 1 + 29 0.663931556937218 0.838866074616020 0.265381619829878 1 1 1 + 29 0.673381636754099 0.660683749246520 0.494759747338573 1 1 1 + 29 0.835774516350168 0.822213253658615 0.497035522499486 1 1 1 + 29 0.832546337827349 0.672945210258726 0.763956275142629 1 1 1 + 29 0.664795134892669 0.833028395254077 0.756095977691984 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001896963322020 -0.001356465602888 0.000221473663773 1 1 1 + 29 0.156784780091983 0.173173627217538 -0.013278517762016 1 1 1 + 29 0.158748172520523 -0.011630935256077 0.243782358453220 1 1 1 + 29 0.007675478001947 0.166660574417841 0.261402558270354 1 1 1 + 29 -0.018228878920885 -0.000841642377266 0.482201702735754 1 1 1 + 29 0.163778306296715 0.156570825873062 0.500469574354877 1 1 1 + 29 0.174366378385950 -0.007604862546209 0.737652604413829 1 1 1 + 29 0.003311403412185 0.162398196902788 0.733867229641006 1 1 1 + 29 -0.003634991337523 0.317959483823696 0.014607596115129 1 1 1 + 29 0.151927369140887 0.485983328352935 0.019774388256068 1 1 1 + 29 0.170166144597576 0.335130955532475 0.280728755247277 1 1 1 + 29 0.005584552501206 0.509989129856980 0.261772489728899 1 1 1 + 29 0.000580069136973 0.333595389255534 0.505092495648084 1 1 1 + 29 0.162459351549453 0.499257138528502 0.525804745980500 1 1 1 + 29 0.185439695863522 0.332955922653348 0.739202201114254 1 1 1 + 29 -0.009216647757792 0.489543947007071 0.760669456822039 1 1 1 + 29 -0.005004776634768 0.678450639159548 -0.005177421389970 1 1 1 + 29 0.162533651891315 0.827794489413846 -0.004255794532174 1 1 1 + 29 0.174051069740910 0.667562729479288 0.273725100309448 1 1 1 + 29 -0.003075544331638 0.826005700143987 0.264115540973187 1 1 1 + 29 -0.002190006297548 0.660194875348065 0.518421692766982 1 1 1 + 29 0.180345678958131 0.830642950084539 0.503226188497627 1 1 1 + 29 0.155418145491328 0.655151686592201 0.768040966664673 1 1 1 + 29 -0.001072194811253 0.848134027533723 0.729016537548349 1 1 1 + 29 0.336150836654365 0.011502315851360 0.014799137938492 1 1 1 + 29 0.506660797109941 0.159313624811972 -0.025966954654297 1 1 1 + 29 0.506477349272434 -0.001110172371543 0.239190380500763 1 1 1 + 29 0.325403797514627 0.165152038660896 0.269876339883659 1 1 1 + 29 0.343159818588218 0.008150947449369 0.495523136910232 1 1 1 + 29 0.510906466572344 0.174991672840864 0.493713487827516 1 1 1 + 29 0.512933172909288 -0.005400572880882 0.724036092448565 1 1 1 + 29 0.342210341441779 0.157424275027541 0.745840013523969 1 1 1 + 29 0.327594719599714 0.317571593108835 0.017819612777910 1 1 1 + 29 0.501462293519798 0.493764003963205 0.015284013748431 1 1 1 + 29 0.505506902380094 0.329160835609213 0.225868118640543 1 1 1 + 29 0.331705293434473 0.502843421849180 0.258432568207055 1 1 1 + 29 0.345136353941948 0.337973497259623 0.498077879735492 1 1 1 + 29 0.493615507893712 0.491004756187920 0.507241215445913 1 1 1 + 29 0.503215080687478 0.337804637964472 0.770937945588079 1 1 1 + 29 0.335367869156454 0.494852208031117 0.787381893413684 1 1 1 + 29 0.339008996334481 0.675872172073438 0.026231947016981 1 1 1 + 29 0.506547825535609 0.830402670490815 0.016200369816030 1 1 1 + 29 0.496916949870522 0.667320226863781 0.269899315812621 1 1 1 + 29 0.333768696988470 0.841902012417194 0.264056953269106 1 1 1 + 29 0.339021324372084 0.655112982337464 0.527250882964047 1 1 1 + 29 0.499587220785185 0.836707500583389 0.499454861749162 1 1 1 + 29 0.494778374611558 0.660426574328203 0.770952285914534 1 1 1 + 29 0.347550319039742 0.834065431543283 0.764721017108156 1 1 1 + 29 0.661190979646641 0.002380801278480 -0.018400539714665 1 1 1 + 29 0.837047409435081 0.158116046594348 0.003141894611813 1 1 1 + 29 0.820559453919728 0.007692732760952 0.233690912312153 1 1 1 + 29 0.653249216560700 0.164932051702983 0.241478695301533 1 1 1 + 29 0.676261372242802 0.007590273816765 0.490209862176197 1 1 1 + 29 0.825448149580222 0.174220965750300 0.502567384901072 1 1 1 + 29 0.822705383989281 -0.007757544046519 0.741602281545080 1 1 1 + 29 0.676369841615609 0.180147056172141 0.756008798939186 1 1 1 + 29 0.678771704980795 0.331764248463074 -0.003443795794707 1 1 1 + 29 0.846858318524742 0.499405257773856 0.018612826339704 1 1 1 + 29 0.819520890534115 0.323706623386426 0.252703041695376 1 1 1 + 29 0.659719532181052 0.507091791853702 0.238200017903521 1 1 1 + 29 0.662083002939325 0.345499315610487 0.513670202210487 1 1 1 + 29 0.836975114983471 0.495936388561656 0.480148775337349 1 1 1 + 29 0.835340990934299 0.340659901478148 0.756653353661793 1 1 1 + 29 0.667732186514942 0.510889743226187 0.739881022931739 1 1 1 + 29 0.674969198552268 0.665109265079756 -0.010827025098006 1 1 1 + 29 0.831637196682650 0.841681756418894 0.016087372707405 1 1 1 + 29 0.828673723798036 0.674032816639981 0.241297254956150 1 1 1 + 29 0.663931556937217 0.838866074616020 0.265381619829878 1 1 1 + 29 0.673381636754099 0.660683749246520 0.494759747338572 1 1 1 + 29 0.835774516350168 0.822213253658615 0.497035522499485 1 1 1 + 29 0.832546337827349 0.672945210258726 0.763956275142628 1 1 1 + 29 0.664795134892668 0.833028395254077 0.756095977691983 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.241069464836264 0.030704937470826 0.217606561374371 + 29 -0.648592696976874 0.923922439011589 -0.340722927346448 + 29 -0.314569500976963 -0.596487552709721 -0.332468677249011 + 29 0.645133233671677 0.099393979722601 0.346730826598866 + 29 -0.507475423053637 -0.239585775853299 -0.295736770442869 + 29 -0.219855740192499 -0.123121222932450 -0.328232985308344 + 29 0.097696521794171 -0.390672930190520 -0.703129168935289 + 29 0.554589699455041 0.102448896451387 -0.521287197642588 + 29 0.166118526399889 -0.838639683741621 0.275360942159935 + 29 -0.731206106656724 -0.422187161226184 0.579640779945413 + 29 0.250741760854659 0.009234014467641 0.669564724430242 + 29 0.112710542596708 0.362371205679625 0.038071533485786 + 29 0.181242003157314 0.089406182461817 0.083435837407971 + 29 -0.512947404922798 -0.169774259173232 0.568951792922344 + 29 0.896343579745313 0.532765427711160 -0.463074071204548 + 29 -0.591732274114135 -0.510708169378809 0.023405054074331 + 29 -0.114214145667413 0.494593748650414 -0.434107518614444 + 29 -0.341989472470231 -0.401578536238114 -0.118039157283608 + 29 0.290165194063895 0.015493063926209 0.481461970129322 + 29 -0.489902584363574 -0.062062375998513 0.407627572298059 + 29 -0.111385555852619 -0.364237661322193 0.208567616861796 + 29 0.479054607898377 0.016832482574247 -0.539049306253399 + 29 -0.810350213403863 -0.406191613210381 0.095986135193177 + 29 -0.246619674669409 0.811180411870707 -0.794969532623150 + 29 0.424527995115294 0.626568937703168 0.488266875046321 + 29 0.366146067422050 -0.391251437734374 -0.776180205525388 + 29 0.451931044453525 -0.395429869533443 -0.631126778252363 + 29 -0.497621014288824 -0.054325804568561 0.673213601480519 + 29 0.276981820734841 0.626712742727667 -0.147923790202253 + 29 0.400140952678473 0.170907697395783 -0.506857630510895 + 29 0.417968687704858 -0.734839362288680 -0.730717632408573 + 29 0.352231564797190 -0.541064483353416 0.080514204155911 + 29 -0.155511815836473 -0.520586055728265 0.384391005758989 + 29 0.155728377043952 -0.766391912629676 0.417253291073925 + 29 0.318921744118901 0.042596592424585 -0.978004472190462 + 29 0.037900500568638 0.338995634973143 0.272142083881837 + 29 0.284479504377356 0.543029037280714 -0.352662620183280 + 29 -0.622721788068504 -0.755716599962239 0.068788120920741 + 29 0.254903193447237 0.169956700797073 0.533282322609458 + 29 0.346413169484230 -0.387099389695341 0.367397214735339 + 29 0.533834735468765 0.547184785303801 0.567532170111541 + 29 0.148611459437194 -0.066434966321283 0.355449332305732 + 29 -0.189923507656312 -0.012914411244046 0.264656277783442 + 29 -0.231234398506491 0.360844605531101 0.638835153096954 + 29 0.494095923938818 -0.513635125156643 0.145122833530052 + 29 -0.207979926837765 0.568389474227171 -0.123208831945756 + 29 -0.543436767809713 -0.227350883996499 0.334354589223501 + 29 0.667511890162934 -0.117624080193116 0.134222469188627 + 29 -0.363958065686305 0.217091823837285 -0.519999093446346 + 29 0.093187370142115 -0.444869371193805 0.550204155762820 + 29 -0.691579417783813 0.173246593970471 -0.744379113045638 + 29 -0.956270998724461 -0.177785764569078 0.228389377709652 + 29 0.536834760404986 0.368968865826268 -0.320087240428617 + 29 -0.410644162524942 0.058139525977220 0.132910111090023 + 29 -0.667622845709146 -0.634874524385244 -0.274698961206166 + 29 0.346612207229813 0.799592025020997 0.575646124034718 + 29 0.454269682234907 -0.560019831558054 -0.159328993419048 + 29 0.637686741333220 0.088775364949380 0.193709106331976 + 29 -0.681435363325375 -0.365290441089054 -0.055832647607244 + 29 -0.670788820268991 0.532616485181182 -0.612906191714721 + 29 -0.272812316525908 0.367543394010155 0.613981702799425 + 29 0.380617488314836 -0.203402926606947 -0.571159523172067 + 29 0.028297176027388 0.403265740381368 0.252266587940099 + 29 -0.202285368688734 0.634856113589340 -0.689073975605024 + 29 0.630992536850128 -0.086537157072162 -0.742776239579212 + 29 0.180068183059401 0.191497953079150 0.771498984917883 + 29 -0.214457232474041 0.653600632642760 -0.323882551844630 + 29 -0.265430693843196 0.532604794565785 0.501830923235066 + 29 0.522255943549452 -0.373229350683925 -0.328931133554350 + 29 0.654911335849840 -0.530692096584126 -0.250179405803947 + 29 -0.386542564737821 0.231966252744730 0.567780557642128 + 29 0.010184252964130 0.648812503105316 0.590205284243193 + Velocity (bohr/fs) + 29 0.000634215396224 -0.000092165842330 -0.002552676029803 + 29 -0.003002253207106 -0.001444001531310 -0.001907285003726 + 29 -0.000333744437457 -0.003315910009645 -0.001980394466004 + 29 0.000315588155441 0.002190275507144 0.000734127091776 + 29 -0.005935240388815 -0.001112330864053 -0.001845342378827 + 29 0.001087105397692 -0.003110307510795 0.002056245040372 + 29 0.001248300762433 -0.001885416872181 -0.000251810450942 + 29 -0.000932307525361 -0.003246975408258 -0.001663898244709 + 29 -0.000943378878414 -0.004382579785492 0.004136290420482 + 29 -0.002968026165872 -0.003518925390608 0.002767775380592 + 29 -0.002106042907175 0.000676768335149 0.006239060128839 + 29 0.000909952312733 0.001914890845364 0.002991619572443 + 29 -0.000576609617522 -0.000805217277505 -0.001477145029731 + 29 0.000256496962493 0.001546659411196 0.005751570809596 + 29 0.005105245260322 -0.001646996531550 -0.001172819574215 + 29 -0.000725579291709 -0.001050107418297 0.003675107297649 + 29 -0.001899395789233 0.002177761850631 0.000634111292004 + 29 0.000319278436622 0.000204785758809 -0.000057428329130 + 29 0.001923507002441 0.000966716748543 0.004428949514630 + 29 0.001199387817731 -0.003088877883466 0.002446429110446 + 29 0.000497803147267 -0.001695326251119 0.004326538539573 + 29 0.002848389601606 -0.002181961849509 0.003069137168380 + 29 -0.000902070720285 -0.004079851976779 0.003458826827829 + 29 0.000809871056296 0.004582631497245 -0.003171066546099 + 29 -0.000785165404008 0.001485225353986 0.003014976467290 + 29 -0.000053357211579 -0.000554637828018 -0.003992181390002 + 29 -0.000036707025173 0.003501980156144 -0.000090703796061 + 29 -0.000284000131025 -0.002425820200639 0.003756615122044 + 29 0.003610301976663 0.003439576086339 -0.001759605807196 + 29 0.001537619058748 0.002138656588731 0.000169286615301 + 29 0.003290918132998 0.000437473507730 -0.004841585720474 + 29 0.003199123492458 -0.000841988315859 -0.002840895957076 + 29 -0.000012504903337 -0.003493979806173 0.002310506163316 + 29 -0.000081507245080 -0.000474496700282 0.002540146312278 + 29 0.000541407251266 -0.001826765035541 -0.003387834797529 + 29 -0.000360038397243 0.000336645096961 0.000375718607771 + 29 0.004078165188293 -0.001479574773036 0.001826408106787 + 29 0.000076981125398 0.000280559237984 -0.000334536343432 + 29 -0.000942125177894 -0.000363158055097 0.006100073059631 + 29 -0.002063988506330 -0.001213288812237 0.010219537383731 + 29 -0.000898939182864 0.001481964062422 0.005042118297497 + 29 0.001510674606894 -0.001543788119868 0.001490947424304 + 29 0.001040686233430 -0.000468082057882 0.005126642292092 + 29 -0.000558002651714 0.002409301155581 0.000364567941121 + 29 -0.000133446657677 -0.002695068706427 0.007352597970104 + 29 0.002201874781234 -0.001568613364232 0.001883690522097 + 29 0.001117370228272 -0.000279088648211 0.004060241292305 + 29 0.003341014095260 -0.000047151674775 0.004185354398716 + 29 0.000434104825379 0.000180125951440 -0.002366784752042 + 29 0.002070371662189 -0.002977771775153 -0.002085220975702 + 29 -0.004244250554652 0.002024832703289 -0.001278762989865 + 29 -0.002080101528739 -0.000865606171234 -0.002295081024812 + 29 0.002468103000803 0.001614044885813 -0.001611924297865 + 29 -0.002851110477790 0.004023385548504 0.000430069601273 + 29 -0.000749866081659 0.000164604242970 -0.001138430522181 + 29 0.004314691720005 0.002794563458400 -0.001718821875171 + 29 0.003099386727299 0.002680834122420 -0.001798395595801 + 29 0.002707453324556 0.000450751818273 0.004563050198769 + 29 -0.002429123509734 -0.002069246775018 0.003252572732780 + 29 -0.000243872365242 0.001199719539099 -0.000773251355135 + 29 0.001197488846447 0.003457386078461 0.000244448668332 + 29 -0.000358006284282 -0.001498923896767 -0.004685494835097 + 29 -0.001402647326522 0.000192186646402 0.001037247986920 + 29 0.002169449570482 0.002485996767253 0.000912877994770 + 29 0.000457783116475 -0.000315408763267 0.000057990461780 + 29 -0.001925164251705 0.003462874203255 0.001691397244895 + 29 -0.001337088879603 -0.000111005946410 -0.001940497091626 + 29 0.001817711769144 -0.000665146734434 0.002619647849673 + 29 -0.000654246203270 -0.000211438056053 -0.000383370790304 + 29 -0.002730392210594 -0.001497852397893 -0.000355941317390 + 29 0.001194587504215 0.001070382737325 0.001817361565912 + 29 -0.001596945205974 -0.003901241951719 -0.001665463260830 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459068E+06 + 29 0.1661549942E+03 -0.1678739603E+04 0.1899765730E+02 + 29 0.1662301743E+03 -0.1678715828E+04 0.1899929039E+02 + 29 0.1661768207E+03 -0.1678587636E+04 0.1899966443E+02 + 29 0.1661973704E+03 -0.1678357083E+04 0.1900203425E+02 + 29 0.1662200724E+03 -0.1678436351E+04 0.1900043023E+02 + 29 0.1662482980E+03 -0.1678176420E+04 0.1900354460E+02 + 29 0.1661655587E+03 -0.1678656113E+04 0.1900212105E+02 + 29 0.1661768108E+03 -0.1678962409E+04 0.1899375884E+02 + 29 0.1662511801E+03 -0.1678569971E+04 0.1899940495E+02 + 29 0.1661803701E+03 -0.1679084327E+04 0.1899458226E+02 + 29 0.1662094577E+03 -0.1678277616E+04 0.1900209188E+02 + 29 0.1662473811E+03 -0.1678515210E+04 0.1900108513E+02 + 29 0.1661744014E+03 -0.1678361142E+04 0.1900047198E+02 + 29 0.1662488821E+03 -0.1678236316E+04 0.1900279349E+02 + 29 0.1662389192E+03 -0.1678717388E+04 0.1899751531E+02 + 29 0.1662396853E+03 -0.1678334876E+04 0.1900233712E+02 + 29 0.1662431867E+03 -0.1678467791E+04 0.1900079692E+02 + 29 0.1661334771E+03 -0.1678658494E+04 0.1900208395E+02 + 29 0.1661825910E+03 -0.1678715688E+04 0.1899707991E+02 + 29 0.1662204394E+03 -0.1678522655E+04 0.1899732398E+02 + 29 0.1662016579E+03 -0.1678451419E+04 0.1899932486E+02 + 29 0.1662295858E+03 -0.1678812670E+04 0.1899659839E+02 + 29 0.1661917293E+03 -0.1678812085E+04 0.1899878979E+02 + 29 0.1661938090E+03 -0.1678494080E+04 0.1900039879E+02 + 29 0.1661703507E+03 -0.1679084822E+04 0.1899305339E+02 + 29 0.1662632008E+03 -0.1678125961E+04 0.1900412984E+02 + 29 0.1662405641E+03 -0.1678207438E+04 0.1900033793E+02 + 29 0.1662534620E+03 -0.1678611700E+04 0.1899847288E+02 + 29 0.1662564288E+03 -0.1678021569E+04 0.1900592511E+02 + 29 0.1661583930E+03 -0.1678665271E+04 0.1899632913E+02 + 29 0.1662665514E+03 -0.1678254882E+04 0.1900151517E+02 + 29 0.1661505560E+03 -0.1678536359E+04 0.1900058282E+02 + 29 0.1661589691E+03 -0.1678540873E+04 0.1900097964E+02 + 29 0.1662820739E+03 -0.1678188291E+04 0.1900622395E+02 + 29 0.1662292828E+03 -0.1678474252E+04 0.1899768448E+02 + 29 0.1661802820E+03 -0.1678573466E+04 0.1899746422E+02 + 29 0.1662778029E+03 -0.1678535123E+04 0.1899801375E+02 + 29 0.1662854567E+03 -0.1678400980E+04 0.1900183904E+02 + 29 0.1661909975E+03 -0.1678451688E+04 0.1899745309E+02 + 29 0.1661891216E+03 -0.1678472664E+04 0.1900028555E+02 + 29 0.1661910054E+03 -0.1678515408E+04 0.1900262688E+02 + 29 0.1661979383E+03 -0.1678479181E+04 0.1899886248E+02 + 29 0.1661884549E+03 -0.1678484986E+04 0.1899818668E+02 + 29 0.1662489538E+03 -0.1678294438E+04 0.1900197375E+02 + 29 0.1661922672E+03 -0.1678658927E+04 0.1899807169E+02 + 29 0.1662204529E+03 -0.1678430870E+04 0.1900071976E+02 + 29 0.1661939172E+03 -0.1678412720E+04 0.1900107221E+02 + 29 0.1661517583E+03 -0.1678863155E+04 0.1899576678E+02 + 29 0.1662539104E+03 -0.1678007478E+04 0.1900285537E+02 + 29 0.1662312613E+03 -0.1678443905E+04 0.1899940911E+02 + 29 0.1662971757E+03 -0.1678340000E+04 0.1899947652E+02 + 29 0.1662876785E+03 -0.1678079166E+04 0.1900353339E+02 + 29 0.1662545523E+03 -0.1678276422E+04 0.1899992217E+02 + 29 0.1661712852E+03 -0.1678469355E+04 0.1900012143E+02 + 29 0.1661791396E+03 -0.1678428270E+04 0.1900015829E+02 + 29 0.1662476278E+03 -0.1678126863E+04 0.1900301880E+02 + 29 0.1662425680E+03 -0.1678194991E+04 0.1900118583E+02 + 29 0.1661545040E+03 -0.1678516112E+04 0.1899927656E+02 + 29 0.1661929436E+03 -0.1678719440E+04 0.1899819871E+02 + 29 0.1661733486E+03 -0.1678426499E+04 0.1900201971E+02 + 29 0.1662049073E+03 -0.1678428437E+04 0.1899946237E+02 + 29 0.1661807469E+03 -0.1678628408E+04 0.1899704959E+02 + 29 0.1662179156E+03 -0.1678237534E+04 0.1900457484E+02 + 29 0.1662164096E+03 -0.1678640703E+04 0.1899753021E+02 + 29 0.1662353982E+03 -0.1678385876E+04 0.1900049938E+02 + 29 0.1662250836E+03 -0.1678442839E+04 0.1899844266E+02 + 29 0.1662312219E+03 -0.1678020151E+04 0.1900504197E+02 + 29 0.1662054062E+03 -0.1678347869E+04 0.1899946434E+02 + 29 0.1661764181E+03 -0.1678597558E+04 0.1899845090E+02 + 29 0.1662386936E+03 -0.1678095062E+04 0.1900414215E+02 + 29 0.1662387385E+03 -0.1678574290E+04 0.1899825017E+02 + 29 0.1661894205E+03 -0.1678453536E+04 0.1899912437E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5400000000E+02, Etot,Ep,Ek (eV) = -0.3576775142E+06 -0.3576785123E+06 0.9980443549E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5400000000E+02 0.10724E+03 0.30000E+03 0.33468E+03 0.10000E+03 0.18073E+05 + TOTAL MOMENTUM + 0.96525E+00 -0.90091E+00 0.40925E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7701919041E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725471E+03 -0.187908E+01 0.281829E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.187909E+01 0.725717E+03 -0.345393E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.281832E+00 -0.345393E+00 0.726650E+03 + Pressure Internal(Hartree/bohr^3) + -0.4621900646E-02 0.1197143235E-04 -0.1795512189E-05 + 0.1197143235E-04 -0.4623466338E-02 0.2200463923E-05 + -0.1795512189E-05 0.2200463923E-05 -0.4629410264E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998134301955584 0.998639021089139 0.000040602358378 1 1 1 + 29 0.156649283469934 0.173099820562645 0.986591616306661 1 1 1 + 29 0.158734804493312 0.988218574633278 0.243647291115264 1 1 1 + 29 0.007685689168910 0.166762037200291 0.261450284758233 1 1 1 + 29 0.981497839887191 0.999108151292241 0.482075698879368 1 1 1 + 29 0.163830546721598 0.156426617384051 0.500616873968283 1 1 1 + 29 0.174423918075898 0.992309929182810 0.737642357604754 1 1 1 + 29 0.003264043796635 0.162246037724741 0.733756284246575 1 1 1 + 29 0.996319847356972 0.317760935010486 0.014894092849572 1 1 1 + 29 0.151794046227991 0.485822151298669 0.019961951421675 1 1 1 + 29 0.170066163736455 0.335162456378860 0.281158233814957 1 1 1 + 29 0.005626206249431 0.510075910609798 0.261981390326805 1 1 1 + 29 0.000551908752428 0.333557208067741 0.504988277043164 1 1 1 + 29 0.162474899459395 0.499330463186993 0.526201173469673 1 1 1 + 29 0.185671547512205 0.332875381503429 0.739125002360446 1 1 1 + 29 0.990753645369888 0.489498537503273 0.760926329321607 1 1 1 + 29 0.994907431165051 0.678548756575348 0.994871492709802 1 1 1 + 29 0.162550933333959 0.827806847182748 0.995741424979405 1 1 1 + 29 0.174138756948792 0.667607710166060 0.274029911662183 1 1 1 + 29 0.996983820220966 0.825862064473245 0.264282425192536 1 1 1 + 29 0.997833990281494 0.660118348422924 0.518722199781389 1 1 1 + 29 0.180475183933692 0.830541062854827 0.503446561886843 1 1 1 + 29 0.155381734557850 0.654964235396924 0.768281946940590 1 1 1 + 29 0.998967302065564 0.848342098914125 0.728803016451095 1 1 1 + 29 0.336111248832978 0.011567210182445 0.015004953586228 1 1 1 + 29 0.506655749777038 0.159290489887767 0.973761880462487 1 1 1 + 29 0.506472479048552 0.999055927960373 0.239190650289925 1 1 1 + 29 0.325394028818427 0.165039274817832 0.270132103399194 1 1 1 + 29 0.343326272283850 0.008306994292269 0.495401581947709 1 1 1 + 29 0.510975386926951 0.175090228300136 0.493730644448265 1 1 1 + 29 0.513083744881192 0.994624966628815 0.723705024995740 1 1 1 + 29 0.342357091370106 0.157388784609712 0.745640414809410 1 1 1 + 29 0.327595223093428 0.317412267175486 0.017977231127509 1 1 1 + 29 0.501457403661117 0.493747228463584 0.015457353711265 1 1 1 + 29 0.505529925662955 0.329075335187868 0.225641350615978 1 1 1 + 29 0.331688235910731 0.502856754473655 0.258456001577923 1 1 1 + 29 0.345324577004965 0.337900693159549 0.498209355575349 1 1 1 + 29 0.493623450065565 0.491023122900588 0.507217089564117 1 1 1 + 29 0.503169357416154 0.337786512107935 0.771359128884858 1 1 1 + 29 0.335269181202882 0.494798323734125 0.788093021494349 1 1 1 + 29 0.338963338101478 0.675937469041471 0.026578754674224 1 1 1 + 29 0.506617246889588 0.830331130417358 0.016300953574558 1 1 1 + 29 0.496966816073097 0.667298485141990 0.270255211747836 1 1 1 + 29 0.333744286902229 0.842011863792373 0.264075762760889 1 1 1 + 29 0.339011647428844 0.654990870105967 0.527763764173549 1 1 1 + 29 0.499691372546461 0.836630366382634 0.499587939996716 1 1 1 + 29 0.494834287859342 0.660415146023380 0.771232843716102 1 1 1 + 29 0.347701483709991 0.834064054300540 0.765012425900429 1 1 1 + 29 0.661213770264440 0.002387685523334 0.981439326046782 1 1 1 + 29 0.837143323115457 0.157980268170809 0.002990241034276 1 1 1 + 29 0.820366329287390 0.007785962978314 0.233609250246086 1 1 1 + 29 0.653158880419481 0.164892921072813 0.241315732828635 1 1 1 + 29 0.676372736369604 0.007662976608611 0.490100443961201 1 1 1 + 29 0.825318039637303 0.174408215514545 0.502596080235552 1 1 1 + 29 0.822675074683064 0.992254569909122 0.741525514129220 1 1 1 + 29 0.676568662398259 0.180271810663040 0.755882512685269 1 1 1 + 29 0.678913089996676 0.331893199630575 0.996432054983606 1 1 1 + 29 0.846980141500683 0.499425661062925 0.018930035931629 1 1 1 + 29 0.819412354952506 0.323612663667848 0.252931183420813 1 1 1 + 29 0.659712845218847 0.507144026367270 0.238152344311997 1 1 1 + 29 0.662140761863232 0.345658004247947 0.513680868437622 1 1 1 + 29 0.836955757284363 0.495867898167110 0.479826955791509 1 1 1 + 29 0.835275371853216 0.340666047239629 0.756723277286677 1 1 1 + 29 0.667834786126880 0.511001256954674 0.739952112719676 1 1 1 + 29 0.674986140698514 0.665095158729809 0.989184817971846 1 1 1 + 29 0.831546146119694 0.841841931260764 0.016197619212565 1 1 1 + 29 0.828612858852960 0.674023071719408 0.241164888916453 1 1 1 + 29 0.664018192299069 0.838831329368678 0.265559635317765 1 1 1 + 29 0.673347472241290 0.660676495675065 0.494736373880877 1 1 1 + 29 0.835642590612000 0.822147100384198 0.497013242569748 1 1 1 + 29 0.832604756192200 0.672993513319140 0.764077469783614 1 1 1 + 29 0.664720580075864 0.832841902146695 0.755973271900874 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001865698044417 -0.001360978910861 0.000040602358378 1 1 1 + 29 0.156649283469934 0.173099820562645 -0.013408383693339 1 1 1 + 29 0.158734804493312 -0.011781425366722 0.243647291115264 1 1 1 + 29 0.007685689168909 0.166762037200291 0.261450284758233 1 1 1 + 29 -0.018502160112811 -0.000891848707759 0.482075698879368 1 1 1 + 29 0.163830546721597 0.156426617384050 0.500616873968282 1 1 1 + 29 0.174423918075898 -0.007690070817190 0.737642357604754 1 1 1 + 29 0.003264043796635 0.162246037724741 0.733756284246576 1 1 1 + 29 -0.003680152643028 0.317760935010485 0.014894092849573 1 1 1 + 29 0.151794046227991 0.485822151298669 0.019961951421675 1 1 1 + 29 0.170066163736455 0.335162456378860 0.281158233814957 1 1 1 + 29 0.005626206249432 0.510075910609799 0.261981390326804 1 1 1 + 29 0.000551908752428 0.333557208067742 0.504988277043163 1 1 1 + 29 0.162474899459395 0.499330463186993 0.526201173469674 1 1 1 + 29 0.185671547512205 0.332875381503431 0.739125002360446 1 1 1 + 29 -0.009246354630111 0.489498537503273 0.760926329321607 1 1 1 + 29 -0.005092568834948 0.678548756575348 -0.005128507290197 1 1 1 + 29 0.162550933333960 0.827806847182748 -0.004258575020596 1 1 1 + 29 0.174138756948791 0.667607710166059 0.274029911662184 1 1 1 + 29 -0.003016179779035 0.825862064473245 0.264282425192535 1 1 1 + 29 -0.002166009718505 0.660118348422925 0.518722199781388 1 1 1 + 29 0.180475183933692 0.830541062854828 0.503446561886842 1 1 1 + 29 0.155381734557849 0.654964235396924 0.768281946940590 1 1 1 + 29 -0.001032697934437 0.848342098914126 0.728803016451096 1 1 1 + 29 0.336111248832978 0.011567210182444 0.015004953586228 1 1 1 + 29 0.506655749777038 0.159290489887766 -0.026238119537513 1 1 1 + 29 0.506472479048552 -0.000944072039628 0.239190650289926 1 1 1 + 29 0.325394028818427 0.165039274817832 0.270132103399194 1 1 1 + 29 0.343326272283850 0.008306994292269 0.495401581947708 1 1 1 + 29 0.510975386926951 0.175090228300135 0.493730644448266 1 1 1 + 29 0.513083744881193 -0.005375033371185 0.723705024995740 1 1 1 + 29 0.342357091370105 0.157388784609712 0.745640414809411 1 1 1 + 29 0.327595223093428 0.317412267175485 0.017977231127508 1 1 1 + 29 0.501457403661118 0.493747228463584 0.015457353711265 1 1 1 + 29 0.505529925662955 0.329075335187869 0.225641350615978 1 1 1 + 29 0.331688235910730 0.502856754473654 0.258456001577922 1 1 1 + 29 0.345324577004965 0.337900693159548 0.498209355575349 1 1 1 + 29 0.493623450065566 0.491023122900588 0.507217089564117 1 1 1 + 29 0.503169357416154 0.337786512107936 0.771359128884858 1 1 1 + 29 0.335269181202882 0.494798323734125 0.788093021494349 1 1 1 + 29 0.338963338101479 0.675937469041471 0.026578754674225 1 1 1 + 29 0.506617246889588 0.830331130417358 0.016300953574558 1 1 1 + 29 0.496966816073097 0.667298485141990 0.270255211747836 1 1 1 + 29 0.333744286902229 0.842011863792374 0.264075762760889 1 1 1 + 29 0.339011647428844 0.654990870105965 0.527763764173549 1 1 1 + 29 0.499691372546461 0.836630366382634 0.499587939996716 1 1 1 + 29 0.494834287859342 0.660415146023380 0.771232843716102 1 1 1 + 29 0.347701483709991 0.834064054300540 0.765012425900429 1 1 1 + 29 0.661213770264438 0.002387685523334 -0.018560673953218 1 1 1 + 29 0.837143323115458 0.157980268170808 0.002990241034276 1 1 1 + 29 0.820366329287390 0.007785962978314 0.233609250246087 1 1 1 + 29 0.653158880419481 0.164892921072813 0.241315732828635 1 1 1 + 29 0.676372736369604 0.007662976608611 0.490100443961201 1 1 1 + 29 0.825318039637304 0.174408215514544 0.502596080235553 1 1 1 + 29 0.822675074683063 -0.007745430090877 0.741525514129220 1 1 1 + 29 0.676568662398259 0.180271810663040 0.755882512685268 1 1 1 + 29 0.678913089996676 0.331893199630575 -0.003567945016394 1 1 1 + 29 0.846980141500684 0.499425661062925 0.018930035931629 1 1 1 + 29 0.819412354952506 0.323612663667848 0.252931183420814 1 1 1 + 29 0.659712845218846 0.507144026367269 0.238152344311997 1 1 1 + 29 0.662140761863232 0.345658004247947 0.513680868437623 1 1 1 + 29 0.836955757284363 0.495867898167110 0.479826955791510 1 1 1 + 29 0.835275371853216 0.340666047239630 0.756723277286678 1 1 1 + 29 0.667834786126880 0.511001256954674 0.739952112719676 1 1 1 + 29 0.674986140698514 0.665095158729810 -0.010815182028154 1 1 1 + 29 0.831546146119694 0.841841931260763 0.016197619212565 1 1 1 + 29 0.828612858852960 0.674023071719408 0.241164888916453 1 1 1 + 29 0.664018192299069 0.838831329368678 0.265559635317765 1 1 1 + 29 0.673347472241290 0.660676495675065 0.494736373880877 1 1 1 + 29 0.835642590612000 0.822147100384198 0.497013242569748 1 1 1 + 29 0.832604756192200 0.672993513319140 0.764077469783613 1 1 1 + 29 0.664720580075863 0.832841902146695 0.755973271900874 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.237801599963329 0.034688245627368 0.205611394227435 + 29 -0.659551393304295 0.922053913437540 -0.340016910226736 + 29 -0.302772543166885 -0.605589270212939 -0.345907390884273 + 29 0.642289010468306 0.120139282894741 0.339343476742992 + 29 -0.515633224676335 -0.250948058954797 -0.283595484197183 + 29 -0.209423428006237 -0.121373263786209 -0.321821344838082 + 29 0.087963255311344 -0.396243116030064 -0.703408916537942 + 29 0.556643406196722 0.096059816183673 -0.518333638004752 + 29 0.171000562088856 -0.853077536272761 0.287295380736647 + 29 -0.734359243051064 -0.420774767017931 0.579325947838145 + 29 0.230693399134194 0.010513762138368 0.678148821639520 + 29 0.105825291048236 0.360325193807416 0.038562179776037 + 29 0.182306539610938 0.083159019709169 0.064938727880998 + 29 -0.511741697066848 -0.156558286327839 0.583572229371162 + 29 0.907215340982553 0.535823371055371 -0.465042845847300 + 29 -0.587033558014382 -0.503825092012124 0.032233017941926 + 29 -0.120817138672199 0.493416720873222 -0.433105141943228 + 29 -0.339481140143710 -0.396410404000101 -0.113568877613538 + 29 0.291480944938413 0.019810314525856 0.482922362584161 + 29 -0.485281730691119 -0.064330272825147 0.408455482410948 + 29 -0.106176784464518 -0.372331409882850 0.212397201455662 + 29 0.476123620530249 0.008411112288542 -0.537768361822253 + 29 -0.811113811075940 -0.417697261660804 0.087634697971571 + 29 -0.242663209831334 0.827771016061409 -0.800512596239836 + 29 0.422168021779427 0.623315548304364 0.499157273040115 + 29 0.358094397806068 -0.381296134607761 -0.781261468841875 + 29 0.446855694970508 -0.374625979156274 -0.628630906769585 + 29 -0.493230279098951 -0.071226174236923 0.685664373239571 + 29 0.280546481245543 0.648017322420593 -0.158182023369592 + 29 0.388342171080084 0.168573982445144 -0.506383830959335 + 29 0.419101110311809 -0.735783532723757 -0.739879959300148 + 29 0.359823249528820 -0.537143385908100 0.069434312686421 + 29 -0.142437026607886 -0.515875629537149 0.380062278132202 + 29 0.154372865768476 -0.774059631661021 0.416663705417060 + 29 0.315403574828284 0.042599079428062 -0.983181511972284 + 29 0.040312138326925 0.343939748173229 0.263432980213149 + 29 0.289189958605162 0.534373982068179 -0.343587607348714 + 29 -0.625068774086560 -0.749581440124132 0.055913376510873 + 29 0.247627661287336 0.156350080789212 0.553791770987831 + 29 0.340965283562819 -0.397961243987427 0.382018853373127 + 29 0.527813542095273 0.548321815249939 0.573931682369465 + 29 0.145274841163016 -0.073720095277304 0.344367824095644 + 29 -0.176994287913792 -0.017987391332206 0.276988865040813 + 29 -0.242267014738169 0.364947753743317 0.633480243883312 + 29 0.491014997308121 -0.513327996214586 0.153924284536743 + 29 -0.195217652944601 0.564778795381480 -0.112891557676863 + 29 -0.536323413861314 -0.220082141972101 0.336977561502655 + 29 0.671190912788490 -0.121788972181072 0.139849983864872 + 29 -0.353854913678864 0.218319452325169 -0.517372248991124 + 29 0.102423463728084 -0.456971735680945 0.544480710711352 + 29 -0.706898460486369 0.173534850454239 -0.742754522370664 + 29 -0.961108992161541 -0.185607727172752 0.232890001660077 + 29 0.542244882972703 0.370267039588638 -0.322805890046363 + 29 -0.420881666115602 0.070448696400463 0.134953258013770 + 29 -0.662566887977540 -0.629673183642659 -0.275900493164195 + 29 0.366045893530050 0.806684284867198 0.562940588873292 + 29 0.457593838774536 -0.554158520120863 -0.171920606548452 + 29 0.638465391652622 0.095915678362618 0.199829514964830 + 29 -0.684237957195905 -0.363985859352328 -0.034079735792563 + 29 -0.670317355321467 0.538264708175865 -0.615096006717114 + 29 -0.256742863280694 0.368351909951402 0.605461181720382 + 29 0.377905425628915 -0.212617866936402 -0.586780326108419 + 29 0.009799148641160 0.392297956367291 0.255526236284687 + 29 -0.196744975639016 0.642673344190844 -0.685625181559213 + 29 0.627356796197444 -0.088778607747082 -0.745209659148401 + 29 0.172936469166080 0.201856928238867 0.775231269683922 + 29 -0.217622465589449 0.648438099468128 -0.333044328391672 + 29 -0.248439553697342 0.524932049252995 0.509291782435113 + 29 0.515786212091513 -0.366796387686676 -0.334275964540358 + 29 0.642045885728079 -0.527981970018703 -0.253880412689782 + 29 -0.384811986645236 0.230228095697366 0.569744401856094 + 29 0.002589446183841 0.634937472751617 0.582162029600410 + Velocity (bohr/fs) + 29 0.000648437765690 -0.000093655004580 -0.002402913284210 + 29 -0.002577588962347 -0.001580377386008 -0.001658186985336 + 29 -0.000221591454376 -0.002880284194502 -0.001725664404613 + 29 0.000112699151125 0.001981588538518 0.000579889998217 + 29 -0.005310807173264 -0.000954185750700 -0.001615247337941 + 29 0.001057599152883 -0.002823216391075 0.001978150991187 + 29 0.001121032447102 -0.001623488963819 -0.000037725834032 + 29 -0.001009264558420 -0.003009713347201 -0.001385243957467 + 29 -0.000912901282676 -0.003792652515068 0.003721811861481 + 29 -0.002524486828319 -0.003116177704006 0.002382747194092 + 29 -0.002000685935290 0.000618904048178 0.005545198423455 + 29 0.000805730043416 0.001659399060436 0.002737300529512 + 29 -0.000579655484821 -0.000763352138813 -0.001377198619946 + 29 0.000376612513643 0.001465538931534 0.005124293991659 + 29 0.004441039928099 -0.001659848314763 -0.000949525958833 + 29 -0.000504235205751 -0.000824920536423 0.003367983488262 + 29 -0.001712278406516 0.001864337813083 0.000701785166002 + 29 0.000387044981243 0.000297916853599 -0.000020875197880 + 29 0.001686724265448 0.000883085207442 0.003935338320027 + 29 0.001235858908496 -0.002819785969955 0.002134773066326 + 29 0.000487180163338 -0.001455816600962 0.003916056952763 + 29 0.002484837631749 -0.002007638166407 0.002967237934995 + 29 -0.000605421689469 -0.003634021862936 0.003151713876327 + 29 0.000811212943185 0.003983664520097 -0.002693103452200 + 29 -0.000837707126902 0.001192194082575 0.002633412489883 + 29 -0.000148678336006 -0.000403126129970 -0.003452544634845 + 29 -0.000157405705500 0.003322594482756 0.000090053296176 + 29 -0.000124498759362 -0.002210873389104 0.003263499594973 + 29 0.003239389419854 0.002983874875535 -0.001574098067551 + 29 0.001303815877453 0.001917668668071 0.000294933113852 + 29 0.002907560537673 0.000604210921189 -0.004244686414972 + 29 0.002840450190233 -0.000624997258112 -0.002630040589431 + 29 0.000029517360246 -0.003066635653252 0.002017031048383 + 29 -0.000117541302955 -0.000223837461386 0.002218399418213 + 29 0.000409995601021 -0.001689635167896 -0.002841880644305 + 29 -0.000341464097178 0.000215228890351 0.000271398005853 + 29 0.003666907364640 -0.001507281957926 0.001773399787929 + 29 0.000242427474108 0.000464854791824 -0.000324437815189 + 29 -0.000934513473734 -0.000378471914275 0.005453405581139 + 29 -0.001990399972058 -0.001006384755081 0.009283662412866 + 29 -0.000971791449141 0.001210443804534 0.004474173468155 + 29 0.001347132716355 -0.001398704242837 0.001273149377162 + 29 0.001006380381095 -0.000425687619667 0.004634356208422 + 29 -0.000447371080003 0.002113096169435 0.000159766790484 + 29 -0.000258142298357 -0.002334131190010 0.006712315365402 + 29 0.002077941981492 -0.001596739553651 0.001762689361873 + 29 0.001174916124440 -0.000194771943836 0.003637003800439 + 29 0.002884540393555 -0.000010361823631 0.003806592354309 + 29 0.000497516100043 0.000105527661745 -0.002031165165653 + 29 0.001874747257211 -0.002611017247953 -0.002065955241684 + 29 -0.003705950257696 0.001812115165234 -0.000969905459775 + 29 -0.001646736845256 -0.000745062351432 -0.002171546427715 + 29 0.002118487635819 0.001380791460738 -0.001392102225923 + 29 -0.002504353665206 0.003677842907904 0.000358162301070 + 29 -0.000505704237621 0.000325216696212 -0.000969892526414 + 29 0.003865033056767 0.002345794326605 -0.001735453967500 + 29 0.002721343106850 0.002615717377908 -0.001606266808823 + 29 0.002311213605033 0.000388605280717 0.004137070758641 + 29 -0.002043243780871 -0.001800271744440 0.002999909699075 + 29 -0.000039439232064 0.000954586955854 -0.000541246860808 + 29 0.001172787823534 0.003074387294603 0.000056711705136 + 29 -0.000433220910004 -0.001319531539277 -0.004144342148491 + 29 -0.001293595043862 0.000067041921033 0.000882845861616 + 29 0.002047585457558 0.002107612941536 0.001027676073327 + 29 0.000247308295482 -0.000265580898737 0.000258039611908 + 29 -0.001816871794339 0.003126568147126 0.001340714513649 + 29 -0.001168673682543 -0.000281145331115 -0.001691969884030 + 29 0.001740313198297 -0.000756483823276 0.002267035955007 + 29 -0.000743788693005 -0.000092367680414 -0.000260862108365 + 29 -0.002686390983450 -0.001230106316546 -0.000257569356159 + 29 0.001203398985639 0.000919555816938 0.001512728856939 + 29 -0.001468575651288 -0.003760016197452 -0.001691092130872 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459074E+06 + 29 0.1661558212E+03 -0.1678736107E+04 0.1899761420E+02 + 29 0.1662308202E+03 -0.1678714881E+04 0.1899922975E+02 + 29 0.1661772060E+03 -0.1678592514E+04 0.1899964810E+02 + 29 0.1661975576E+03 -0.1678358153E+04 0.1900206574E+02 + 29 0.1662204628E+03 -0.1678448085E+04 0.1900049351E+02 + 29 0.1662484058E+03 -0.1678180138E+04 0.1900359351E+02 + 29 0.1661661795E+03 -0.1678654254E+04 0.1900216299E+02 + 29 0.1661773572E+03 -0.1678969609E+04 0.1899371795E+02 + 29 0.1662534642E+03 -0.1678574193E+04 0.1899942711E+02 + 29 0.1661810918E+03 -0.1679078730E+04 0.1899451117E+02 + 29 0.1662091378E+03 -0.1678286173E+04 0.1900212281E+02 + 29 0.1662493122E+03 -0.1678520554E+04 0.1900115847E+02 + 29 0.1661743515E+03 -0.1678361942E+04 0.1900045700E+02 + 29 0.1662503306E+03 -0.1678230146E+04 0.1900278209E+02 + 29 0.1662403211E+03 -0.1678722360E+04 0.1899746807E+02 + 29 0.1662392363E+03 -0.1678341360E+04 0.1900234904E+02 + 29 0.1662436468E+03 -0.1678463909E+04 0.1900076122E+02 + 29 0.1661338226E+03 -0.1678656153E+04 0.1900209267E+02 + 29 0.1661836368E+03 -0.1678716247E+04 0.1899707870E+02 + 29 0.1662204369E+03 -0.1678539545E+04 0.1899732439E+02 + 29 0.1662015962E+03 -0.1678443381E+04 0.1899923515E+02 + 29 0.1662303289E+03 -0.1678810984E+04 0.1899652763E+02 + 29 0.1661936474E+03 -0.1678815647E+04 0.1899888781E+02 + 29 0.1661954335E+03 -0.1678502722E+04 0.1900041491E+02 + 29 0.1661709742E+03 -0.1679082898E+04 0.1899299755E+02 + 29 0.1662640591E+03 -0.1678121908E+04 0.1900415458E+02 + 29 0.1662398454E+03 -0.1678213248E+04 0.1900029430E+02 + 29 0.1662560171E+03 -0.1678613097E+04 0.1899853202E+02 + 29 0.1662594751E+03 -0.1678024488E+04 0.1900603352E+02 + 29 0.1661591127E+03 -0.1678663608E+04 0.1899630821E+02 + 29 0.1662673797E+03 -0.1678253636E+04 0.1900152668E+02 + 29 0.1661517707E+03 -0.1678542546E+04 0.1900070384E+02 + 29 0.1661587679E+03 -0.1678538064E+04 0.1900095097E+02 + 29 0.1662845965E+03 -0.1678183781E+04 0.1900629234E+02 + 29 0.1662307684E+03 -0.1678489293E+04 0.1899770636E+02 + 29 0.1661797673E+03 -0.1678578187E+04 0.1899741340E+02 + 29 0.1662783376E+03 -0.1678535456E+04 0.1899800036E+02 + 29 0.1662852598E+03 -0.1678409108E+04 0.1900183064E+02 + 29 0.1661914868E+03 -0.1678459069E+04 0.1899739382E+02 + 29 0.1661902896E+03 -0.1678472604E+04 0.1900028096E+02 + 29 0.1661913826E+03 -0.1678509232E+04 0.1900261236E+02 + 29 0.1661974057E+03 -0.1678482641E+04 0.1899879836E+02 + 29 0.1661887643E+03 -0.1678478377E+04 0.1899814375E+02 + 29 0.1662495499E+03 -0.1678303222E+04 0.1900202597E+02 + 29 0.1661925091E+03 -0.1678658288E+04 0.1899801426E+02 + 29 0.1662205011E+03 -0.1678427232E+04 0.1900066926E+02 + 29 0.1661947081E+03 -0.1678413642E+04 0.1900110222E+02 + 29 0.1661522250E+03 -0.1678877615E+04 0.1899578299E+02 + 29 0.1662530191E+03 -0.1678005247E+04 0.1900285317E+02 + 29 0.1662322180E+03 -0.1678437904E+04 0.1899937436E+02 + 29 0.1662999828E+03 -0.1678343453E+04 0.1899956247E+02 + 29 0.1662891340E+03 -0.1678077809E+04 0.1900357305E+02 + 29 0.1662565597E+03 -0.1678274781E+04 0.1899991074E+02 + 29 0.1661737613E+03 -0.1678451801E+04 0.1900010694E+02 + 29 0.1661795899E+03 -0.1678430826E+04 0.1900018962E+02 + 29 0.1662489591E+03 -0.1678124770E+04 0.1900306370E+02 + 29 0.1662424009E+03 -0.1678195084E+04 0.1900114770E+02 + 29 0.1661549174E+03 -0.1678503673E+04 0.1899918939E+02 + 29 0.1661945001E+03 -0.1678718590E+04 0.1899821786E+02 + 29 0.1661743296E+03 -0.1678421516E+04 0.1900202834E+02 + 29 0.1662051091E+03 -0.1678424639E+04 0.1899943791E+02 + 29 0.1661820670E+03 -0.1678631841E+04 0.1899701754E+02 + 29 0.1662190329E+03 -0.1678235846E+04 0.1900464968E+02 + 29 0.1662164827E+03 -0.1678646428E+04 0.1899750190E+02 + 29 0.1662368100E+03 -0.1678376866E+04 0.1900048745E+02 + 29 0.1662251359E+03 -0.1678445995E+04 0.1899837111E+02 + 29 0.1662322001E+03 -0.1678015963E+04 0.1900508442E+02 + 29 0.1662060702E+03 -0.1678354275E+04 0.1899952488E+02 + 29 0.1661773905E+03 -0.1678586462E+04 0.1899847093E+02 + 29 0.1662384557E+03 -0.1678087674E+04 0.1900412897E+02 + 29 0.1662394604E+03 -0.1678578355E+04 0.1899825698E+02 + 29 0.1661889326E+03 -0.1678453876E+04 0.1899911608E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5500000000E+02, Etot,Ep,Ek (eV) = -0.3576776544E+06 -0.3576784687E+06 0.8142590575E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5500000000E+02 0.87492E+02 0.30000E+03 0.33019E+03 0.10000E+03 0.18160E+05 + TOTAL MOMENTUM + 0.89433E+00 -0.83395E+00 0.37889E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.6828013092E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725323E+03 -0.188283E+01 0.290861E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.188283E+01 0.725592E+03 -0.342877E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.290842E+00 -0.342891E+00 0.726502E+03 + Pressure Internal(Hartree/bohr^3) + -0.4620957544E-02 0.1199531028E-04 -0.1852983019E-05 + 0.1199531028E-04 -0.4622672972E-02 0.2184476502E-05 + -0.1852983019E-05 0.2184476502E-05 -0.4628468277E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998166332935923 0.998634392407485 0.999869638621692 1 1 1 + 29 0.156533172698853 0.173019361102939 0.986478690169041 1 1 1 + 29 0.158726542210575 0.988087910219973 0.243529686327095 1 1 1 + 29 0.007686478956730 0.166854004143726 0.261487465879491 1 1 1 + 29 0.981252714782458 0.999065216244181 0.481965197898543 1 1 1 + 29 0.163881542215910 0.156295241935214 0.500759215617339 1 1 1 + 29 0.174475806248868 0.992236663068647 0.737647080589689 1 1 1 + 29 0.003212885600296 0.162104408350611 0.733664401944612 1 1 1 + 29 0.996275897203950 0.317589269865497 0.015152544549808 1 1 1 + 29 0.151680945231124 0.485679147445860 0.020123270575214 1 1 1 + 29 0.169970850708596 0.335191368901881 0.281540684305843 1 1 1 + 29 0.005663202603589 0.510151109551126 0.262173285818096 1 1 1 + 29 0.000523486955881 0.333520875807311 0.504890845951615 1 1 1 + 29 0.162496114002335 0.499400194863503 0.526555046128257 1 1 1 + 29 0.185873201164566 0.332793899105927 0.739063171334079 1 1 1 + 29 0.990734132095979 0.489463423654147 0.761162597635778 1 1 1 + 29 0.994828081934822 0.678632623635706 0.994925334133932 1 1 1 + 29 0.162571432693520 0.827823570110573 0.995741148917191 1 1 1 + 29 0.174215716743034 0.667648930487362 0.274301313330753 1 1 1 + 29 0.997045092140191 0.825730451061435 0.264428114871114 1 1 1 + 29 0.997857549046872 0.660052768043449 0.518995082606649 1 1 1 + 29 0.180588232572383 0.830446977564181 0.503660652067572 1 1 1 + 29 0.155359048181689 0.654796957121806 0.768502441238720 1 1 1 + 29 0.999006990495982 0.848522886835825 0.728622212804023 1 1 1 + 29 0.336069065158023 0.011618690048179 0.015184722720216 1 1 1 + 29 0.506646284102211 0.159274274273098 0.973527523072024 1 1 1 + 29 0.506461984355916 0.999214157592794 0.239203566122341 1 1 1 + 29 0.325391644759184 0.164936227645991 0.270354182144914 1 1 1 + 29 0.343476026617958 0.008442213818764 0.495292657157394 1 1 1 + 29 0.511033736559468 0.175178863126634 0.493756671992838 1 1 1 + 29 0.513216989971642 0.994658406241470 0.723414584617531 1 1 1 + 29 0.342487607630500 0.157363266878792 0.745454922456580 1 1 1 + 29 0.327597600891561 0.317272248173059 0.018114946866098 1 1 1 + 29 0.501450819905790 0.493742154412727 0.015608832233471 1 1 1 + 29 0.505546923471848 0.328995904463811 0.225452009910091 1 1 1 + 29 0.331671961940355 0.502864431087200 0.258472306357175 1 1 1 + 29 0.345494293480153 0.337826366243125 0.498337541285958 1 1 1 + 29 0.493639172079768 0.491050132275443 0.507193711196338 1 1 1 + 29 0.503123859588069 0.337767694009048 0.771736434320375 1 1 1 + 29 0.335173579315998 0.494753971326813 0.788741209114821 1 1 1 + 29 0.338914136402678 0.675990327688874 0.026887056388089 1 1 1 + 29 0.506679323829524 0.830266138121442 0.016386784601629 1 1 1 + 29 0.497015186147866 0.667278674019694 0.270577879172490 1 1 1 + 29 0.333725027546661 0.842108279058769 0.264080346354417 1 1 1 + 29 0.338996126207561 0.654885139701374 0.528233701517911 1 1 1 + 29 0.499790055904622 0.836551637300891 0.499712955076910 1 1 1 + 29 0.494893062246994 0.660407561963640 0.771484816736011 1 1 1 + 29 0.347831889026036 0.834064420089762 0.765278379119497 1 1 1 + 29 0.661239543917672 0.002391102199325 0.981302056676878 1 1 1 + 29 0.837230410013161 0.157861176150391 0.002839397033490 1 1 1 + 29 0.820197703269399 0.007869619603437 0.233548898561387 1 1 1 + 29 0.653088472869267 0.164859323584303 0.241160737040702 1 1 1 + 29 0.676468165164098 0.007725057657388 0.490006030290769 1 1 1 + 29 0.825203690938296 0.174579972744788 0.502619827096591 1 1 1 + 29 0.822656020445760 0.992274201482473 0.741460269688019 1 1 1 + 29 0.676747120889372 0.180376037287421 0.755754693423313 1 1 1 + 29 0.679037344714254 0.332019577703008 0.996321014298945 1 1 1 + 29 0.847083924095926 0.499443190882301 0.019218577064885 1 1 1 + 29 0.819321442426312 0.323530892621297 0.253142289071529 1 1 1 + 29 0.659715682380905 0.507184972395281 0.238120768430266 1 1 1 + 29 0.662197482823931 0.345799417210845 0.513678505949657 1 1 1 + 29 0.836932826788803 0.495807584514309 0.479541959933816 1 1 1 + 29 0.835214718638170 0.340666445672442 0.756782620128840 1 1 1 + 29 0.667932058428855 0.511095474630881 0.740031495467258 1 1 1 + 29 0.674993339172218 0.665083340807665 0.989210757113408 1 1 1 + 29 0.831459845529110 0.841986951573138 0.016283680393758 1 1 1 + 29 0.828559645508992 0.674005373069698 0.241049516388446 1 1 1 + 29 0.664101434940828 0.838792231607883 0.265713559686331 1 1 1 + 29 0.673309032961632 0.660674732917067 0.494721551856664 1 1 1 + 29 0.835512288414626 0.822093178717227 0.496997809143012 1 1 1 + 29 0.832663805773594 0.673034971289409 0.764177769203415 1 1 1 + 29 0.664651782132926 0.832661367039965 0.755848367645072 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001833667064077 -0.001365607592515 -0.000130361378308 1 1 1 + 29 0.156533172698853 0.173019361102939 -0.013521309830959 1 1 1 + 29 0.158726542210574 -0.011912089780028 0.243529686327096 1 1 1 + 29 0.007686478956730 0.166854004143726 0.261487465879491 1 1 1 + 29 -0.018747285217544 -0.000934783755819 0.481965197898543 1 1 1 + 29 0.163881542215910 0.156295241935214 0.500759215617339 1 1 1 + 29 0.174475806248867 -0.007763336931352 0.737647080589689 1 1 1 + 29 0.003212885600295 0.162104408350611 0.733664401944613 1 1 1 + 29 -0.003724102796050 0.317589269865496 0.015152544549809 1 1 1 + 29 0.151680945231124 0.485679147445859 0.020123270575214 1 1 1 + 29 0.169970850708596 0.335191368901881 0.281540684305843 1 1 1 + 29 0.005663202603590 0.510151109551127 0.262173285818095 1 1 1 + 29 0.000523486955881 0.333520875807311 0.504890845951615 1 1 1 + 29 0.162496114002335 0.499400194863504 0.526555046128257 1 1 1 + 29 0.185873201164567 0.332793899105929 0.739063171334079 1 1 1 + 29 -0.009265867904021 0.489463423654147 0.761162597635778 1 1 1 + 29 -0.005171918065178 0.678632623635706 -0.005074665866067 1 1 1 + 29 0.162571432693521 0.827823570110574 -0.004258851082809 1 1 1 + 29 0.174215716743034 0.667648930487362 0.274301313330753 1 1 1 + 29 -0.002954907859809 0.825730451061435 0.264428114871113 1 1 1 + 29 -0.002142450953127 0.660052768043450 0.518995082606649 1 1 1 + 29 0.180588232572384 0.830446977564182 0.503660652067571 1 1 1 + 29 0.155359048181689 0.654796957121806 0.768502441238720 1 1 1 + 29 -0.000993009504019 0.848522886835825 0.728622212804024 1 1 1 + 29 0.336069065158023 0.011618690048178 0.015184722720216 1 1 1 + 29 0.506646284102210 0.159274274273098 -0.026472476927976 1 1 1 + 29 0.506461984355916 -0.000785842407207 0.239203566122341 1 1 1 + 29 0.325391644759184 0.164936227645991 0.270354182144915 1 1 1 + 29 0.343476026617957 0.008442213818765 0.495292657157393 1 1 1 + 29 0.511033736559467 0.175178863126634 0.493756671992839 1 1 1 + 29 0.513216989971642 -0.005341593758531 0.723414584617531 1 1 1 + 29 0.342487607630500 0.157363266878793 0.745454922456581 1 1 1 + 29 0.327597600891561 0.317272248173058 0.018114946866098 1 1 1 + 29 0.501450819905791 0.493742154412727 0.015608832233471 1 1 1 + 29 0.505546923471849 0.328995904463812 0.225452009910091 1 1 1 + 29 0.331671961940355 0.502864431087200 0.258472306357174 1 1 1 + 29 0.345494293480153 0.337826366243125 0.498337541285958 1 1 1 + 29 0.493639172079769 0.491050132275443 0.507193711196339 1 1 1 + 29 0.503123859588069 0.337767694009049 0.771736434320375 1 1 1 + 29 0.335173579315998 0.494753971326813 0.788741209114821 1 1 1 + 29 0.338914136402678 0.675990327688874 0.026887056388089 1 1 1 + 29 0.506679323829524 0.830266138121441 0.016386784601629 1 1 1 + 29 0.497015186147866 0.667278674019694 0.270577879172491 1 1 1 + 29 0.333725027546661 0.842108279058769 0.264080346354417 1 1 1 + 29 0.338996126207561 0.654885139701372 0.528233701517911 1 1 1 + 29 0.499790055904622 0.836551637300891 0.499712955076910 1 1 1 + 29 0.494893062246994 0.660407561963640 0.771484816736010 1 1 1 + 29 0.347831889026036 0.834064420089762 0.765278379119496 1 1 1 + 29 0.661239543917671 0.002391102199326 -0.018697943323121 1 1 1 + 29 0.837230410013161 0.157861176150390 0.002839397033490 1 1 1 + 29 0.820197703269400 0.007869619603437 0.233548898561387 1 1 1 + 29 0.653088472869267 0.164859323584303 0.241160737040702 1 1 1 + 29 0.676468165164099 0.007725057657388 0.490006030290770 1 1 1 + 29 0.825203690938297 0.174579972744788 0.502619827096592 1 1 1 + 29 0.822656020445760 -0.007725798517526 0.741460269688020 1 1 1 + 29 0.676747120889372 0.180376037287422 0.755754693423312 1 1 1 + 29 0.679037344714254 0.332019577703008 -0.003678985701055 1 1 1 + 29 0.847083924095926 0.499443190882301 0.019218577064885 1 1 1 + 29 0.819321442426312 0.323530892621297 0.253142289071529 1 1 1 + 29 0.659715682380905 0.507184972395280 0.238120768430267 1 1 1 + 29 0.662197482823932 0.345799417210845 0.513678505949658 1 1 1 + 29 0.836932826788803 0.495807584514308 0.479541959933817 1 1 1 + 29 0.835214718638171 0.340666445672443 0.756782620128841 1 1 1 + 29 0.667932058428855 0.511095474630881 0.740031495467257 1 1 1 + 29 0.674993339172217 0.665083340807666 -0.010789242886592 1 1 1 + 29 0.831459845529110 0.841986951573137 0.016283680393758 1 1 1 + 29 0.828559645508992 0.674005373069697 0.241049516388446 1 1 1 + 29 0.664101434940828 0.838792231607883 0.265713559686331 1 1 1 + 29 0.673309032961633 0.660674732917067 0.494721551856664 1 1 1 + 29 0.835512288414625 0.822093178717227 0.496997809143012 1 1 1 + 29 0.832663805773594 0.673034971289409 0.764177769203415 1 1 1 + 29 0.664651782132926 0.832661367039964 0.755848367645072 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.234484739843477 0.039511104942003 0.195145420574133 + 29 -0.669353403133652 0.919110670236191 -0.340024826736831 + 29 -0.292084764144412 -0.614257005449166 -0.357991503243309 + 29 0.638648596293121 0.138207235107837 0.331009547926296 + 29 -0.522804597615630 -0.260137797311176 -0.273016206523551 + 29 -0.199312561975151 -0.122354657812064 -0.313890946497770 + 29 0.078978370036133 -0.401108892724007 -0.704153786548519 + 29 0.557038413041083 0.088855653845745 -0.514870039952712 + 29 0.175325713358988 -0.866940619127388 0.299556630089711 + 29 -0.735884067762519 -0.419798718074778 0.578283956638132 + 29 0.210797562789277 0.010650369478222 0.682926712556598 + 29 0.099729879095060 0.357545010531012 0.037271065122337 + 29 0.181848140568127 0.077546222026477 0.046792553816656 + 29 -0.511653647722947 -0.147480014992328 0.590659846263176 + 29 0.918064629007719 0.537880290092486 -0.465273249629775 + 29 -0.581448947949113 -0.497467490456833 0.038148284418510 + 29 -0.125502714545150 0.490858357867570 -0.432740110014314 + 29 -0.336021807993569 -0.390274972501066 -0.110758788852626 + 29 0.293627761413617 0.025268303400554 0.484267440193427 + 29 -0.480587464021778 -0.065731473703410 0.406778047796121 + 29 -0.101074307567311 -0.376942633493596 0.214805850705582 + 29 0.471847733493482 0.000957063413934 -0.535412008398441 + 29 -0.811926535650788 -0.430101321978109 0.080711404656118 + 29 -0.238809723577569 0.840909073647757 -0.803940877181833 + 29 0.419610798865259 0.618695988038137 0.509142473632601 + 29 0.349861975289651 -0.372147672086393 -0.787357566527207 + 29 0.439703429962790 -0.356657452949986 -0.625050456814354 + 29 -0.487485410617775 -0.087486396362442 0.696944026717225 + 29 0.285327937988996 0.670189155457080 -0.168851367883129 + 29 0.378077896294063 0.166229546316248 -0.503843917885862 + 29 0.417266467310469 -0.735188590271880 -0.748431890559353 + 29 0.367395826618767 -0.531939575733362 0.058234852500684 + 29 -0.131346623281824 -0.510805321635247 0.374426612024388 + 29 0.151181141038342 -0.779409583391254 0.415971858192922 + 29 0.313310663729084 0.041227919308507 -0.987090649266875 + 29 0.041247999476025 0.348010964490343 0.255604867196346 + 29 0.293085857629451 0.525794722367130 -0.335233126685551 + 29 -0.625535802130045 -0.743541444112602 0.045864815570744 + 29 0.238412451201513 0.145559174086729 0.574537065518258 + 29 0.332029613114276 -0.403567800270123 0.395513222731095 + 29 0.519931939619043 0.549714610105935 0.579669083909609 + 29 0.141807440248007 -0.080479364720893 0.334171940208917 + 29 -0.164498916132335 -0.021580583226466 0.288766727834146 + 29 -0.250781751705396 0.367046466100026 0.625945393985817 + 29 0.487718331213560 -0.513560765143426 0.161863094477842 + 29 -0.181886555544119 0.559450446654018 -0.102712917896404 + 29 -0.527492513531817 -0.212219539160964 0.340528960113951 + 29 0.674026741404792 -0.125555603387780 0.144084343937976 + 29 -0.343138598943003 0.218333152648976 -0.513446614227620 + 29 0.109775741604292 -0.464927953233250 0.540258297185461 + 29 -0.719943718725290 0.172345354106012 -0.739892085388913 + 29 -0.964239545687552 -0.192465243731238 0.234768663924064 + 29 0.546194043266746 0.370470001146126 -0.325070923455532 + 29 -0.430429102081843 0.082180957097749 0.136777553059775 + 29 -0.657059986085732 -0.623250091226805 -0.276673586808152 + 29 0.385873725259091 0.810620716956388 0.549558042914027 + 29 0.460968115151798 -0.545772751126515 -0.180119910296008 + 29 0.639602123906452 0.102663153528564 0.205463979652708 + 29 -0.684824241002123 -0.362966227881733 -0.014908865241165 + 29 -0.668861106115429 0.542633185720212 -0.615487784315552 + 29 -0.242106816919092 0.370008343062923 0.597950069409323 + 29 0.375443649149685 -0.221048256255294 -0.599918870743895 + 29 -0.007129354766714 0.382617090066831 0.258132178389512 + 29 -0.191779030859212 0.648624574006457 -0.681755773732270 + 29 0.623575683560986 -0.089405518541931 -0.746824097655973 + 29 0.167551831486430 0.210987283944979 0.776748608616861 + 29 -0.220790033269552 0.642110171219520 -0.341323904289399 + 29 -0.233956125360177 0.517890064381853 0.514477319350510 + 29 0.508983844739624 -0.360622873145909 -0.340104036836168 + 29 0.629859025879436 -0.524582930386496 -0.257993457762921 + 29 -0.382228121453300 0.229071343256988 0.569294016551914 + 29 -0.003492474849278 0.622144239243175 0.573354219840252 + Velocity (bohr/fs) + 29 0.000665590983100 -0.000096959431124 -0.002280067629177 + 29 -0.002202846755915 -0.001717517038875 -0.001441266982873 + 29 -0.000122981669163 -0.002498158901879 -0.001500444342510 + 29 -0.000072612579378 0.001798938627539 0.000444278381927 + 29 -0.004773486984073 -0.000812816938688 -0.001418562973803 + 29 0.001035628566789 -0.002580168137514 0.001919264709938 + 29 0.001014831146112 -0.001392936589628 0.000159518108919 + 29 -0.001088262522973 -0.002812048314600 -0.001139779146156 + 29 -0.000893040437313 -0.003273767422990 0.003364720427171 + 29 -0.002134157804981 -0.002768951983155 0.002046118404860 + 29 -0.001913297916153 0.000570080452321 0.004945924627339 + 29 0.000717578354120 0.001437163398003 0.002523817681119 + 29 -0.000586972096555 -0.000728939939080 -0.001290496154039 + 29 0.000490057458074 0.001398850890174 0.004582047080543 + 29 0.003859527085271 -0.001685074173764 -0.000750588669389 + 29 -0.000305420886254 -0.000625419420985 0.003108480328251 + 29 -0.001551262804871 0.001590101053482 0.000769349697280 + 29 0.000451657039414 0.000384498102801 0.000011662452028 + 29 0.001480802257631 0.000811365454303 0.003509869769526 + 29 0.001277632512797 -0.002592694405872 0.001863832007651 + 29 0.000479679780983 -0.001244341018352 0.003566614197126 + 29 0.002169597757475 -0.001860039459541 0.002895431312254 + 29 -0.000336308705010 -0.003247393061714 0.002894716731134 + 29 0.000817563304282 0.003457705403286 -0.002271728977981 + 29 -0.000891866622673 0.000932200953824 0.002298819835311 + 29 -0.000235451666119 -0.000269145409844 -0.002979797881329 + 29 -0.000268204650607 0.003177202537161 0.000256562975962 + 29 0.000020214268348 -0.002024982793960 0.002830469243622 + 29 0.002920973899947 0.002580479113875 -0.001412180285777 + 29 0.001101244537176 0.001729197196194 0.000412616641728 + 29 0.002576387552651 0.000762606401750 -0.003724285836120 + 29 0.002529332512888 -0.000430958270645 -0.002452625079233 + 29 0.000065149774975 -0.002697374534788 0.001763213610044 + 29 -0.000151034458937 0.000007365196076 0.001938852378837 + 29 0.000292736036723 -0.001575906605159 -0.002358936790780 + 29 -0.000327407056670 0.000103678120283 0.000179568396671 + 29 0.003314519996233 -0.001541952855027 0.001735653674765 + 29 0.000397211558777 0.000636645358839 -0.000314436497212 + 29 -0.000932350400966 -0.000392110122333 0.004893091951127 + 29 -0.001935755628389 -0.000821021769528 0.008487745096631 + 29 -0.001044459842354 0.000968986488449 0.003982991660369 + 29 0.001207566408877 -0.001273670165370 0.001084992482435 + 29 0.000978919168160 -0.000388651194640 0.004212501908622 + 29 -0.000346080975936 0.001855261734178 -0.000026063881228 + 29 -0.000374203591469 -0.002019166235757 0.006170884535290 + 29 0.001975929775648 -0.001633625556300 0.001661747109362 + 29 0.001234740175189 -0.000120607232761 0.003273678643453 + 29 0.002484780167720 0.000024575764361 0.003485059530544 + 29 0.000556904055460 0.000037380538637 -0.001738126220728 + 29 0.001706396002684 -0.002290021129251 -0.002062587378008 + 29 -0.003233995728438 0.001629941704255 -0.000693155720100 + 29 -0.001258634595752 -0.000637577705773 -0.002075101754712 + 29 0.001811012722410 0.001176059316360 -0.001199359304634 + 29 -0.002201019481119 0.003383997482509 0.000294061910701 + 29 -0.000285901311165 0.000474181181462 -0.000821627508430 + 29 0.003474516812652 0.001948402047959 -0.001760431954728 + 29 0.002392625957305 0.002573676114443 -0.001438508710787 + 29 0.001963249502039 0.000332352634799 0.003774263582606 + 29 -0.001702582824259 -0.001566333907661 0.002784194280792 + 29 0.000148484922279 0.000734472383357 -0.000331108730570 + 29 0.001154723126004 0.002744381009372 -0.000113738031312 + 29 -0.000505162374254 -0.001161762572919 -0.003673049342130 + 29 -0.001198026716889 -0.000044979838976 0.000746412460743 + 29 0.001949402162947 0.001772920816178 0.001140355546329 + 29 0.000056158543217 -0.000221269536477 0.000445017797384 + 29 -0.001729163126878 0.002837659989192 0.001026886427374 + 29 -0.001021437134527 -0.000438575949913 -0.001473328193335 + 29 0.001677885986894 -0.000844439985271 0.001957477959461 + 29 -0.000830192586527 0.000014971070067 -0.000148354318017 + 29 -0.002662865433432 -0.000993472375434 -0.000167754982902 + 29 0.001220112914001 0.000787909244473 0.001243188943801 + 29 -0.001359536639954 -0.003654819437245 -0.001725302751271 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459084E+06 + 29 0.1661567861E+03 -0.1678740517E+04 0.1899764018E+02 + 29 0.1662313956E+03 -0.1678718764E+04 0.1899920417E+02 + 29 0.1661776580E+03 -0.1678600574E+04 0.1899965271E+02 + 29 0.1661976198E+03 -0.1678355907E+04 0.1900206565E+02 + 29 0.1662207914E+03 -0.1678459818E+04 0.1900054421E+02 + 29 0.1662484525E+03 -0.1678185569E+04 0.1900363979E+02 + 29 0.1661667815E+03 -0.1678653647E+04 0.1900220839E+02 + 29 0.1661779027E+03 -0.1678978738E+04 0.1899368471E+02 + 29 0.1662551423E+03 -0.1678567736E+04 0.1899939835E+02 + 29 0.1661818649E+03 -0.1679079884E+04 0.1899450173E+02 + 29 0.1662085889E+03 -0.1678285757E+04 0.1900208707E+02 + 29 0.1662509005E+03 -0.1678523568E+04 0.1900119600E+02 + 29 0.1661743906E+03 -0.1678369171E+04 0.1900048257E+02 + 29 0.1662514598E+03 -0.1678222903E+04 0.1900274839E+02 + 29 0.1662416649E+03 -0.1678733217E+04 0.1899746342E+02 + 29 0.1662386407E+03 -0.1678346143E+04 0.1900233842E+02 + 29 0.1662442867E+03 -0.1678473309E+04 0.1900081696E+02 + 29 0.1661342803E+03 -0.1678658652E+04 0.1900213807E+02 + 29 0.1661847192E+03 -0.1678720116E+04 0.1899709814E+02 + 29 0.1662199941E+03 -0.1678543986E+04 0.1899724583E+02 + 29 0.1662017573E+03 -0.1678446050E+04 0.1899923171E+02 + 29 0.1662310876E+03 -0.1678819870E+04 0.1899653566E+02 + 29 0.1661950087E+03 -0.1678802706E+04 0.1899888393E+02 + 29 0.1661966474E+03 -0.1678502416E+04 0.1900036789E+02 + 29 0.1661718458E+03 -0.1679092293E+04 0.1899303417E+02 + 29 0.1662646950E+03 -0.1678115806E+04 0.1900416296E+02 + 29 0.1662389494E+03 -0.1678211132E+04 0.1900020248E+02 + 29 0.1662581117E+03 -0.1678603893E+04 0.1899851297E+02 + 29 0.1662621373E+03 -0.1678023068E+04 0.1900611464E+02 + 29 0.1661597740E+03 -0.1678660834E+04 0.1899629769E+02 + 29 0.1662681471E+03 -0.1678259153E+04 0.1900158314E+02 + 29 0.1661525169E+03 -0.1678529817E+04 0.1900069729E+02 + 29 0.1661586948E+03 -0.1678540147E+04 0.1900096357E+02 + 29 0.1662865958E+03 -0.1678175119E+04 0.1900632512E+02 + 29 0.1662315682E+03 -0.1678484641E+04 0.1899760335E+02 + 29 0.1661792268E+03 -0.1678581960E+04 0.1899735631E+02 + 29 0.1662788707E+03 -0.1678542491E+04 0.1899802543E+02 + 29 0.1662847755E+03 -0.1678415080E+04 0.1900180965E+02 + 29 0.1661918872E+03 -0.1678464191E+04 0.1899732806E+02 + 29 0.1661916136E+03 -0.1678483060E+04 0.1900032893E+02 + 29 0.1661917084E+03 -0.1678506451E+04 0.1900263555E+02 + 29 0.1661967589E+03 -0.1678482333E+04 0.1899871870E+02 + 29 0.1661893649E+03 -0.1678487258E+04 0.1899819748E+02 + 29 0.1662496548E+03 -0.1678298028E+04 0.1900197381E+02 + 29 0.1661928843E+03 -0.1678666123E+04 0.1899802705E+02 + 29 0.1662206304E+03 -0.1678428906E+04 0.1900066055E+02 + 29 0.1661952448E+03 -0.1678406953E+04 0.1900108295E+02 + 29 0.1661525910E+03 -0.1678886902E+04 0.1899576613E+02 + 29 0.1662522851E+03 -0.1678011139E+04 0.1900290360E+02 + 29 0.1662330295E+03 -0.1678432830E+04 0.1899935568E+02 + 29 0.1663021327E+03 -0.1678333245E+04 0.1899954794E+02 + 29 0.1662902024E+03 -0.1678069884E+04 0.1900355764E+02 + 29 0.1662582320E+03 -0.1678271624E+04 0.1899989091E+02 + 29 0.1661762999E+03 -0.1678444683E+04 0.1900015700E+02 + 29 0.1661797922E+03 -0.1678426558E+04 0.1900017498E+02 + 29 0.1662500690E+03 -0.1678125067E+04 0.1900309632E+02 + 29 0.1662423949E+03 -0.1678206336E+04 0.1900118187E+02 + 29 0.1661555439E+03 -0.1678502242E+04 0.1899918254E+02 + 29 0.1661958805E+03 -0.1678715230E+04 0.1899822272E+02 + 29 0.1661750809E+03 -0.1678413549E+04 0.1900201470E+02 + 29 0.1662055090E+03 -0.1678431108E+04 0.1899948342E+02 + 29 0.1661832653E+03 -0.1678633034E+04 0.1899697026E+02 + 29 0.1662199780E+03 -0.1678233459E+04 0.1900470675E+02 + 29 0.1662162297E+03 -0.1678643554E+04 0.1899741701E+02 + 29 0.1662381762E+03 -0.1678376004E+04 0.1900053172E+02 + 29 0.1662250271E+03 -0.1678444944E+04 0.1899828743E+02 + 29 0.1662329795E+03 -0.1678008649E+04 0.1900509579E+02 + 29 0.1662063664E+03 -0.1678348119E+04 0.1899949987E+02 + 29 0.1661784745E+03 -0.1678584874E+04 0.1899855338E+02 + 29 0.1662383242E+03 -0.1678088499E+04 0.1900415937E+02 + 29 0.1662399705E+03 -0.1678583263E+04 0.1899827040E+02 + 29 0.1661884050E+03 -0.1678455489E+04 0.1899910990E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5600000000E+02, Etot,Ep,Ek (eV) = -0.3576777563E+06 -0.3576784330E+06 0.6766817201E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5600000000E+02 0.72709E+02 0.30000E+03 0.32559E+03 0.10000E+03 0.18233E+05 + TOTAL MOMENTUM + 0.83591E+00 -0.77884E+00 0.35387E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5893316199E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725197E+03 -0.188363E+01 0.299897E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.188361E+01 0.725488E+03 -0.336573E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.299901E+00 -0.336558E+00 0.726383E+03 + Pressure Internal(Hartree/bohr^3) + -0.4620155780E-02 0.1200035859E-04 -0.1910622918E-05 + 0.1200035859E-04 -0.4622006454E-02 0.2144224765E-05 + -0.1910622918E-05 0.2144224765E-05 -0.4627708761E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998199285762906 0.998629554625274 0.999706686757222 1 1 1 + 29 0.156434212393578 0.172932133801313 0.986380542948637 1 1 1 + 29 0.158722797393913 0.987974671273913 0.243427551240788 1 1 1 + 29 0.007678599767179 0.166937673415513 0.261515349268199 1 1 1 + 29 0.981031788864405 0.999028793337170 0.481867950520454 1 1 1 + 29 0.163931658498877 0.156174707196915 0.500897950029886 1 1 1 + 29 0.174522999333516 0.992173932263904 0.737665719010597 1 1 1 + 29 0.003157793195432 0.161971488323534 0.733589363742155 1 1 1 + 29 0.996232656921429 0.317441306474588 0.015386855708789 1 1 1 + 29 0.151585681476790 0.485551809532137 0.020261605190034 1 1 1 + 29 0.169879362252824 0.335218115183160 0.281882563819067 1 1 1 + 29 0.005696265752470 0.510216225535509 0.262351003090662 1 1 1 + 29 0.000494600762093 0.333486039296298 0.504799284052977 1 1 1 + 29 0.162522745359116 0.499467037538251 0.526872213655432 1 1 1 + 29 0.186048365664545 0.332710862244285 0.739015078749605 1 1 1 + 29 0.990723826137764 0.489437475775905 0.761381565852405 1 1 1 + 29 0.994755976344030 0.678704003300600 0.994984163870683 1 1 1 + 29 0.162595030076209 0.827844386980105 0.995743132943954 1 1 1 + 29 0.174283332477963 0.667686926408000 0.274543931623291 1 1 1 + 29 0.997108559628724 0.825608931305886 0.264555383142258 1 1 1 + 29 0.997880822974928 0.659996859371790 0.519244529956374 1 1 1 + 29 0.180687008802447 0.830359461167123 0.503870597417573 1 1 1 + 29 0.155348899647759 0.654647181875494 0.768705877821009 1 1 1 + 29 0.999047123423708 0.848679685911863 0.728470322044298 1 1 1 + 29 0.336024173000768 0.011658223986279 0.015341615445480 1 1 1 + 29 0.506632761866905 0.159264212348108 0.973325489458932 1 1 1 + 29 0.506446293358270 0.999366128553143 0.239228223903645 1 1 1 + 29 0.325396002403035 0.164841569177197 0.270546625243609 1 1 1 + 29 0.343611456443385 0.008558934841036 0.495194768332607 1 1 1 + 29 0.511082905004324 0.175259055433126 0.493791072100588 1 1 1 + 29 0.513335285957561 0.994699422366247 0.723159603830186 1 1 1 + 29 0.342604038310263 0.157346708755419 0.745281228192634 1 1 1 + 29 0.327601583877350 0.317148913747484 0.018235453526279 1 1 1 + 29 0.501442657676829 0.493747947551575 0.015741298384373 1 1 1 + 29 0.505558506432060 0.328921474312663 0.225295884636591 1 1 1 + 29 0.331656270097450 0.502866876904942 0.258482299345742 1 1 1 + 29 0.345648184346819 0.337750147299139 0.498463541825262 1 1 1 + 29 0.493662231118881 0.491085280652695 0.507171040380905 1 1 1 + 29 0.503078329021311 0.337748229124412 0.772075721550560 1 1 1 + 29 0.335080187099936 0.494718164714798 0.789336050635300 1 1 1 + 29 0.338861364098111 0.676032074336409 0.027162063273344 1 1 1 + 29 0.506735145516277 0.830206777866436 0.016459850579360 1 1 1 + 29 0.497062391127783 0.667260539864801 0.270872132092299 1 1 1 + 29 0.333710497893620 0.842192999015248 0.264071945708949 1 1 1 + 29 0.338975112718031 0.654793732354782 0.528667489393319 1 1 1 + 29 0.499884288981756 0.836470870218948 0.499831302639952 1 1 1 + 29 0.494954839549007 0.660403370747911 0.771712273518198 1 1 1 + 29 0.347944080860131 0.834066453712156 0.765522812405336 1 1 1 + 29 0.661268142614361 0.002391335106609 0.981184777692841 1 1 1 + 29 0.837309924093942 0.157756685977530 0.002688175386989 1 1 1 + 29 0.820050583791077 0.007945099475571 0.233507737683033 1 1 1 + 29 0.653035995840006 0.164830672292651 0.241011834452543 1 1 1 + 29 0.676549551417885 0.007777799095626 0.489924797950493 1 1 1 + 29 0.825103146963715 0.174738606168817 0.502639145563279 1 1 1 + 29 0.822647161210390 0.992300865756444 0.741405186889847 1 1 1 + 29 0.676907890748441 0.180462039476961 0.755624697659550 1 1 1 + 29 0.679146689832240 0.332144475980434 0.996221385574162 1 1 1 + 29 0.847171819919722 0.499458109729045 0.019482776331510 1 1 1 + 29 0.819246126267004 0.323459737406161 0.253338928303075 1 1 1 + 29 0.659727342283598 0.507215735289199 0.238103853482426 1 1 1 + 29 0.662253501228753 0.345925947070584 0.513664211518058 1 1 1 + 29 0.836906436642665 0.495754471517546 0.479289038203689 1 1 1 + 29 0.835158404617609 0.340661655712003 0.756832589292316 1 1 1 + 29 0.668025112585273 0.511174352966553 0.740119117637825 1 1 1 + 29 0.674991623639306 0.665073555467010 0.989249990769107 1 1 1 + 29 0.831377322313002 0.842118981212863 0.016348006593329 1 1 1 + 29 0.828513132631259 0.673980252126371 0.240949120198419 1 1 1 + 29 0.664182009752206 0.838748883952962 0.265846307704680 1 1 1 + 29 0.673266417845342 0.660677957349212 0.494714647410727 1 1 1 + 29 0.835382606419536 0.822050104452665 0.496988674874806 1 1 1 + 29 0.832723879774893 0.673070439455207 0.764259534639151 1 1 1 + 29 0.664587844102417 0.832485070266246 0.755720601542331 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001800714237094 -0.001370445374725 -0.000293313242778 1 1 1 + 29 0.156434212393578 0.172932133801313 -0.013619457051363 1 1 1 + 29 0.158722797393913 -0.012025328726088 0.243427551240789 1 1 1 + 29 0.007678599767179 0.166937673415513 0.261515349268199 1 1 1 + 29 -0.018968211135597 -0.000971206662830 0.481867950520453 1 1 1 + 29 0.163931658498876 0.156174707196914 0.500897950029885 1 1 1 + 29 0.174522999333515 -0.007826067736096 0.737665719010598 1 1 1 + 29 0.003157793195432 0.161971488323534 0.733589363742156 1 1 1 + 29 -0.003767343078571 0.317441306474587 0.015386855708790 1 1 1 + 29 0.151585681476790 0.485551809532136 0.020261605190034 1 1 1 + 29 0.169879362252824 0.335218115183160 0.281882563819067 1 1 1 + 29 0.005696265752470 0.510216225535509 0.262351003090661 1 1 1 + 29 0.000494600762094 0.333486039296298 0.504799284052977 1 1 1 + 29 0.162522745359116 0.499467037538252 0.526872213655433 1 1 1 + 29 0.186048365664546 0.332710862244287 0.739015078749605 1 1 1 + 29 -0.009276173862235 0.489437475775904 0.761381565852405 1 1 1 + 29 -0.005244023655970 0.678704003300599 -0.005015836129316 1 1 1 + 29 0.162595030076209 0.827844386980106 -0.004256867056047 1 1 1 + 29 0.174283332477962 0.667686926408000 0.274543931623291 1 1 1 + 29 -0.002891440371277 0.825608931305886 0.264555383142258 1 1 1 + 29 -0.002119177025071 0.659996859371791 0.519244529956374 1 1 1 + 29 0.180687008802447 0.830359461167123 0.503870597417572 1 1 1 + 29 0.155348899647758 0.654647181875494 0.768705877821010 1 1 1 + 29 -0.000952876576292 0.848679685911864 0.728470322044298 1 1 1 + 29 0.336024173000768 0.011658223986278 0.015341615445480 1 1 1 + 29 0.506632761866904 0.159264212348107 -0.026674510541067 1 1 1 + 29 0.506446293358270 -0.000633871446857 0.239228223903645 1 1 1 + 29 0.325396002403035 0.164841569177197 0.270546625243609 1 1 1 + 29 0.343611456443385 0.008558934841036 0.495194768332607 1 1 1 + 29 0.511082905004323 0.175259055433125 0.493791072100589 1 1 1 + 29 0.513335285957562 -0.005300577633754 0.723159603830187 1 1 1 + 29 0.342604038310262 0.157346708755419 0.745281228192635 1 1 1 + 29 0.327601583877350 0.317148913747484 0.018235453526279 1 1 1 + 29 0.501442657676830 0.493747947551575 0.015741298384374 1 1 1 + 29 0.505558506432061 0.328921474312663 0.225295884636591 1 1 1 + 29 0.331656270097450 0.502866876904942 0.258482299345741 1 1 1 + 29 0.345648184346818 0.337750147299138 0.498463541825262 1 1 1 + 29 0.493662231118882 0.491085280652695 0.507171040380905 1 1 1 + 29 0.503078329021311 0.337748229124413 0.772075721550560 1 1 1 + 29 0.335080187099937 0.494718164714797 0.789336050635299 1 1 1 + 29 0.338861364098111 0.676032074336409 0.027162063273344 1 1 1 + 29 0.506735145516276 0.830206777866435 0.016459850579360 1 1 1 + 29 0.497062391127783 0.667260539864801 0.270872132092299 1 1 1 + 29 0.333710497893620 0.842192999015248 0.264071945708948 1 1 1 + 29 0.338975112718031 0.654793732354781 0.528667489393319 1 1 1 + 29 0.499884288981756 0.836470870218948 0.499831302639951 1 1 1 + 29 0.494954839549007 0.660403370747911 0.771712273518197 1 1 1 + 29 0.347944080860130 0.834066453712156 0.765522812405336 1 1 1 + 29 0.661268142614359 0.002391335106610 -0.018815222307158 1 1 1 + 29 0.837309924093942 0.157756685977529 0.002688175386989 1 1 1 + 29 0.820050583791078 0.007945099475572 0.233507737683033 1 1 1 + 29 0.653035995840006 0.164830672292651 0.241011834452543 1 1 1 + 29 0.676549551417885 0.007777799095627 0.489924797950493 1 1 1 + 29 0.825103146963715 0.174738606168817 0.502639145563279 1 1 1 + 29 0.822647161210390 -0.007699134243556 0.741405186889847 1 1 1 + 29 0.676907890748441 0.180462039476962 0.755624697659549 1 1 1 + 29 0.679146689832240 0.332144475980434 -0.003778614425838 1 1 1 + 29 0.847171819919722 0.499458109729045 0.019482776331511 1 1 1 + 29 0.819246126267004 0.323459737406161 0.253338928303075 1 1 1 + 29 0.659727342283598 0.507215735289198 0.238103853482426 1 1 1 + 29 0.662253501228754 0.345925947070584 0.513664211518059 1 1 1 + 29 0.836906436642664 0.495754471517545 0.479289038203689 1 1 1 + 29 0.835158404617609 0.340661655712004 0.756832589292318 1 1 1 + 29 0.668025112585273 0.511174352966552 0.740119117637824 1 1 1 + 29 0.674991623639305 0.665073555467010 -0.010750009230893 1 1 1 + 29 0.831377322313002 0.842118981212862 0.016348006593329 1 1 1 + 29 0.828513132631259 0.673980252126371 0.240949120198419 1 1 1 + 29 0.664182009752205 0.838748883952962 0.265846307704680 1 1 1 + 29 0.673266417845342 0.660677957349212 0.494714647410727 1 1 1 + 29 0.835382606419536 0.822050104452665 0.496988674874805 1 1 1 + 29 0.832723879774893 0.673070439455207 0.764259534639150 1 1 1 + 29 0.664587844102416 0.832485070266245 0.755720601542331 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.231021158457733 0.043316472685809 0.184426038167765 + 29 -0.676416644445497 0.915180226100365 -0.339784635239909 + 29 -0.282048917179042 -0.622378713437959 -0.371070363316769 + 29 0.634453741186759 0.154832967066756 0.324866561305416 + 29 -0.530033263143585 -0.268334672789877 -0.263155658662447 + 29 -0.191001076217575 -0.122410138594631 -0.307696107629140 + 29 0.072021901988583 -0.405455194032866 -0.703723496635119 + 29 0.557240510553984 0.082387096166856 -0.512139395798677 + 29 0.177938506412074 -0.877666678862357 0.309917902699266 + 29 -0.736175230780878 -0.416995675541665 0.575419759470764 + 29 0.192972064387095 0.014310891976632 0.687755115752253 + 29 0.094893505483794 0.355441408527099 0.038786489836833 + 29 0.182912791806495 0.072696851808917 0.030138297617637 + 29 -0.509191354250635 -0.135355072830737 0.599411345137580 + 29 0.927055940315536 0.538428049443366 -0.466871562176978 + 29 -0.577139573313757 -0.488880224798373 0.044235319658015 + 29 -0.130897537308220 0.488889342300018 -0.430830700114920 + 29 -0.333188924263709 -0.384904831695471 -0.108211393688071 + 29 0.294278159718376 0.029214718449043 0.484613718909577 + 29 -0.474171226670088 -0.067578891706295 0.405123527645521 + 29 -0.096521396342701 -0.381783942845702 0.217113247696872 + 29 0.468604689626590 -0.005599814616506 -0.532791350780707 + 29 -0.812161392644141 -0.437496125884619 0.072596156785398 + 29 -0.234205503632199 0.852498488465168 -0.806536879815022 + 29 0.416802258057406 0.615137858491238 0.519028694584006 + 29 0.342065415011666 -0.365305913636609 -0.793357305923999 + 29 0.433493228569394 -0.338505334541951 -0.621088541992790 + 29 -0.483215021263768 -0.102068202121902 0.706890001133827 + 29 0.291642503933246 0.689910017594289 -0.176892707352335 + 29 0.367210813788121 0.164634941449128 -0.501107797352553 + 29 0.416994427363486 -0.733809967725902 -0.756166555578336 + 29 0.373358411138868 -0.528475172807671 0.047150151500486 + 29 -0.120839490936958 -0.505984185194453 0.369327436736026 + 29 0.148360868614020 -0.783173746872414 0.413393815224877 + 29 0.310630189157157 0.039429989040487 -0.990762040524286 + 29 0.042456808482754 0.352102341229045 0.247268261738640 + 29 0.298640626343980 0.516807536712859 -0.326668485741601 + 29 -0.624982980073884 -0.737106831560980 0.035620118758186 + 29 0.231282886832480 0.135652074119516 0.593827508289297 + 29 0.326177080049109 -0.409615154770406 0.408074505742653 + 29 0.512911174380362 0.550137803873220 0.585114610064223 + 29 0.139458921434394 -0.086640311464554 0.323553649940104 + 29 -0.152842360177001 -0.025606500986718 0.299673610902185 + 29 -0.259583074651587 0.369462783576042 0.619452428998078 + 29 0.483485428066009 -0.512921380685445 0.168957878308376 + 29 -0.169728016340841 0.555612510427277 -0.095070987306225 + 29 -0.519649679674072 -0.205158325399392 0.344300148777387 + 29 0.675781928170620 -0.128232767785507 0.148398013608194 + 29 -0.333827955294395 0.218519850664314 -0.509811845543307 + 29 0.115933380282994 -0.473737245327161 0.535551336753321 + 29 -0.730623088366205 0.172574728783438 -0.738042290668965 + 29 -0.966639816173688 -0.199039452022251 0.236571442379000 + 29 0.550456887394882 0.370817064088009 -0.326681593959611 + 29 -0.439415942319776 0.094068966698847 0.139012260817143 + 29 -0.650555772271340 -0.616423452299831 -0.276709500436651 + 29 0.402017612336855 0.814427635127776 0.538378602032596 + 29 0.463849138973697 -0.537565920916906 -0.188407269812863 + 29 0.639932065230110 0.109671027706159 0.212342241815871 + 29 -0.685944532908836 -0.362025029411231 0.004757742050686 + 29 -0.665952391753301 0.547297591378918 -0.616423261960525 + 29 -0.227732689809475 0.371326250305668 0.590596117641879 + 29 0.371724967434765 -0.229830807411490 -0.612613322214141 + 29 -0.022713996726546 0.373094275838178 0.259430818743747 + 29 -0.187877610018104 0.654289749681718 -0.676959331332963 + 29 0.619249234858911 -0.088977830685109 -0.748449060877812 + 29 0.161601424279501 0.220481867374510 0.777611523377080 + 29 -0.224333823793840 0.635263778749445 -0.348888109012927 + 29 -0.219805816647989 0.511174860344747 0.521401030028214 + 29 0.502807271969981 -0.354004067802743 -0.345266263251418 + 29 0.617872249265437 -0.522408186610488 -0.261444354298248 + 29 -0.379358960853601 0.228237821904840 0.569453182615088 + 29 -0.009426517621418 0.608326902702364 0.563845955674201 + Velocity (bohr/fs) + 29 0.000686223145822 -0.000102048051095 -0.002182180888012 + 29 -0.001870706275868 -0.001858582861935 -0.001251797619294 + 29 -0.000035213547874 -0.002161660075619 -0.001300235071390 + 29 -0.000244432573455 0.001639509171122 0.000323956401046 + 29 -0.004312255166617 -0.000685836220542 -0.001250519150675 + 29 0.001021397393668 -0.002375854348901 0.001878774561918 + 29 0.000926878014736 -0.001189073935574 0.000344297070679 + 29 -0.001170990038793 -0.002650136095043 -0.000922049631733 + 29 -0.000883084014469 -0.002815588639005 0.003058010517727 + 29 -0.001789032788718 -0.002470042763037 0.001750970953915 + 29 -0.001842984463247 0.000528977507402 0.004429213741305 + 29 0.000643199909680 0.001243362421201 0.002346628822534 + 29 -0.000598819051936 -0.000701653798324 -0.001215962281426 + 29 0.000599320205984 0.001345727369053 0.004114417236264 + 29 0.003348728978962 -0.001723129039702 -0.000571716177681 + 29 -0.000124527071083 -0.000447291920332 0.002891810937298 + 29 -0.001413269361000 0.001349195087966 0.000838353639692 + 29 0.000514673868064 0.000466649992395 0.000041269614296 + 29 0.001301472087055 0.000750235945893 0.003143716644839 + 29 0.001325726841792 -0.002403015353123 0.001628137556707 + 29 0.000475420403447 -0.001056925913851 0.003271205872420 + 29 0.001895881278948 -0.001736584418763 0.002852446755274 + 29 -0.000088797918964 -0.002912621060532 0.002682322191508 + 29 0.000829203093151 0.002994484742066 -0.001898318240061 + 29 -0.000949013735320 0.000699484762230 0.002004402337265 + 29 -0.000315895095843 -0.000149069718541 -0.002563765117455 + 29 -0.000371632565307 0.003063862765419 0.000412496904611 + 29 0.000153542451080 -0.001864984845346 0.002448834290662 + 29 0.002648072009723 0.002221417236302 -0.001270975458376 + 29 0.000925141722469 0.001569125218646 0.000524787660869 + 29 0.002290544057417 0.000916045058515 -0.003269656953281 + 29 0.002259567818971 -0.000255395126903 -0.002305307856997 + 29 0.000095833346673 -0.002378221014054 0.001543616525736 + 29 -0.000182616973847 0.000223652189982 0.001695781882184 + 29 0.000186850089041 -0.001483045267699 -0.001928803061704 + 29 -0.000317401837925 -0.000000292304006 0.000097949878879 + 29 0.003013586762940 -0.001584781488533 0.001712879366896 + 29 0.000544466620667 0.000800016855574 -0.000304979715081 + 29 -0.000935950697159 -0.000405232394915 0.004407936363458 + 29 -0.001899256802197 -0.000654002143720 0.007815853526000 + 29 -0.001118782087156 0.000752428405172 0.003558423120110 + 29 0.001088816249501 -0.001166390724433 0.000922110139124 + 29 0.000958309015964 -0.000356443964746 0.003852734401219 + 29 -0.000252428994253 0.001630592133428 -0.000197113921401 + 29 -0.000484229100865 -0.001743447459857 0.005717551750688 + 29 0.001894245650904 -0.001680453700041 0.001579466664289 + 29 0.001298482646523 -0.000054742229519 0.002962526106320 + 29 0.002133464484553 0.000058160552754 0.003214379645476 + 29 0.000614047790574 -0.000025691076411 -0.001481410606504 + 29 0.001562417438366 -0.002008601514506 -0.002075647373319 + 29 -0.002819234414285 0.001474473272060 -0.000442359271191 + 29 -0.000907665910930 -0.000541168530782 -0.002003478925773 + 29 0.001539303149653 0.000995571919328 -0.001029754407120 + 29 -0.001935023537453 0.003136114955774 0.000236386546220 + 29 -0.000085622118510 0.000614849714208 -0.000690609275826 + 29 0.003135806168810 0.001594317951278 -0.001795124413704 + 29 0.002106352847080 0.002554035450036 -0.001292404879505 + 29 0.001656117405485 0.000280952128665 0.003467102844003 + 29 -0.001400004759103 -0.001362338917650 0.002601773312016 + 29 0.000323856404493 0.000534774732086 -0.000138346998787 + 29 0.001143661041041 0.002460337012356 -0.000271112412474 + 29 -0.000575461362585 -0.001022506710436 -0.003262321022884 + 29 -0.001114785712362 -0.000146847953226 0.000625329608568 + 29 0.001873359756627 0.001475111893489 0.001253553590075 + 29 -0.000119963382036 -0.000181913317133 0.000623070568824 + 29 -0.001660656014270 0.002590444014322 0.000743452720607 + 29 -0.000892244804757 -0.000586825437003 -0.001280298836305 + 29 0.001630051150948 -0.000931444602180 0.001684528701745 + 29 -0.000915741549866 0.000113121003453 -0.000043479363543 + 29 -0.002660141730973 -0.000782630902902 -0.000084618480377 + 29 0.001245206816505 0.000672445389534 0.001003130592938 + 29 -0.001267979655528 -0.003584206525497 -0.001769148857732 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459085E+06 + 29 0.1661576368E+03 -0.1678743875E+04 0.1899764754E+02 + 29 0.1662318288E+03 -0.1678727054E+04 0.1899920145E+02 + 29 0.1661779191E+03 -0.1678599952E+04 0.1899960362E+02 + 29 0.1661977319E+03 -0.1678357754E+04 0.1900208168E+02 + 29 0.1662207213E+03 -0.1678455251E+04 0.1900049677E+02 + 29 0.1662480939E+03 -0.1678180346E+04 0.1900360863E+02 + 29 0.1661674075E+03 -0.1678651457E+04 0.1900224368E+02 + 29 0.1661781940E+03 -0.1678976674E+04 0.1899359635E+02 + 29 0.1662568519E+03 -0.1678578621E+04 0.1899947241E+02 + 29 0.1661827383E+03 -0.1679090446E+04 0.1899456273E+02 + 29 0.1662080583E+03 -0.1678287147E+04 0.1900206229E+02 + 29 0.1662519588E+03 -0.1678515755E+04 0.1900116247E+02 + 29 0.1661743937E+03 -0.1678372389E+04 0.1900047593E+02 + 29 0.1662527627E+03 -0.1678231209E+04 0.1900282758E+02 + 29 0.1662426873E+03 -0.1678739327E+04 0.1899743191E+02 + 29 0.1662377532E+03 -0.1678344581E+04 0.1900228639E+02 + 29 0.1662446778E+03 -0.1678478113E+04 0.1900083348E+02 + 29 0.1661345910E+03 -0.1678656708E+04 0.1900214658E+02 + 29 0.1661856135E+03 -0.1678719541E+04 0.1899708944E+02 + 29 0.1662194144E+03 -0.1678543940E+04 0.1899714935E+02 + 29 0.1662019796E+03 -0.1678455322E+04 0.1899927551E+02 + 29 0.1662316013E+03 -0.1678824434E+04 0.1899652127E+02 + 29 0.1661965139E+03 -0.1678806205E+04 0.1899898007E+02 + 29 0.1661977239E+03 -0.1678504625E+04 0.1900034761E+02 + 29 0.1661724795E+03 -0.1679095385E+04 0.1899302275E+02 + 29 0.1662653218E+03 -0.1678116846E+04 0.1900421694E+02 + 29 0.1662380455E+03 -0.1678213094E+04 0.1900012740E+02 + 29 0.1662601771E+03 -0.1678607021E+04 0.1899857126E+02 + 29 0.1662644262E+03 -0.1678017278E+04 0.1900616193E+02 + 29 0.1661603638E+03 -0.1678656698E+04 0.1899628524E+02 + 29 0.1662685202E+03 -0.1678256190E+04 0.1900157645E+02 + 29 0.1661533812E+03 -0.1678521690E+04 0.1900072284E+02 + 29 0.1661586880E+03 -0.1678544800E+04 0.1900098543E+02 + 29 0.1662884019E+03 -0.1678174788E+04 0.1900640225E+02 + 29 0.1662321023E+03 -0.1678480597E+04 0.1899753051E+02 + 29 0.1661787189E+03 -0.1678588167E+04 0.1899731202E+02 + 29 0.1662791212E+03 -0.1678547464E+04 0.1899803057E+02 + 29 0.1662840993E+03 -0.1678417373E+04 0.1900176274E+02 + 29 0.1661921712E+03 -0.1678463367E+04 0.1899723575E+02 + 29 0.1661924115E+03 -0.1678475865E+04 0.1900027363E+02 + 29 0.1661922539E+03 -0.1678514362E+04 0.1900271669E+02 + 29 0.1661961908E+03 -0.1678487195E+04 0.1899867841E+02 + 29 0.1661896562E+03 -0.1678485548E+04 0.1899818027E+02 + 29 0.1662497542E+03 -0.1678299590E+04 0.1900196460E+02 + 29 0.1661932391E+03 -0.1678676536E+04 0.1899805671E+02 + 29 0.1662206714E+03 -0.1678430742E+04 0.1900065013E+02 + 29 0.1661958047E+03 -0.1678404395E+04 0.1900109399E+02 + 29 0.1661526273E+03 -0.1678882174E+04 0.1899567589E+02 + 29 0.1662513709E+03 -0.1678014133E+04 0.1900291725E+02 + 29 0.1662338315E+03 -0.1678436382E+04 0.1899938602E+02 + 29 0.1663041028E+03 -0.1678332845E+04 0.1899959151E+02 + 29 0.1662911974E+03 -0.1678071702E+04 0.1900359076E+02 + 29 0.1662597548E+03 -0.1678275680E+04 0.1899991727E+02 + 29 0.1661788475E+03 -0.1678442622E+04 0.1900023773E+02 + 29 0.1661799412E+03 -0.1678422457E+04 0.1900016152E+02 + 29 0.1662508568E+03 -0.1678120580E+04 0.1900309171E+02 + 29 0.1662418976E+03 -0.1678205952E+04 0.1900113486E+02 + 29 0.1661562590E+03 -0.1678506063E+04 0.1899921558E+02 + 29 0.1661972910E+03 -0.1678715228E+04 0.1899824455E+02 + 29 0.1661758872E+03 -0.1678412622E+04 0.1900205440E+02 + 29 0.1662057034E+03 -0.1678430856E+04 0.1899947985E+02 + 29 0.1661843034E+03 -0.1678632419E+04 0.1899692782E+02 + 29 0.1662207633E+03 -0.1678228499E+04 0.1900473515E+02 + 29 0.1662161554E+03 -0.1678650560E+04 0.1899740630E+02 + 29 0.1662391988E+03 -0.1678372738E+04 0.1900055059E+02 + 29 0.1662249412E+03 -0.1678453154E+04 0.1899827187E+02 + 29 0.1662337501E+03 -0.1678008801E+04 0.1900514520E+02 + 29 0.1662066080E+03 -0.1678342737E+04 0.1899947536E+02 + 29 0.1661793925E+03 -0.1678579369E+04 0.1899859903E+02 + 29 0.1662379635E+03 -0.1678086117E+04 0.1900416529E+02 + 29 0.1662401824E+03 -0.1678582083E+04 0.1899823967E+02 + 29 0.1661877539E+03 -0.1678454049E+04 0.1899907505E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5700000000E+02, Etot,Ep,Ek (eV) = -0.3576778292E+06 -0.3576784040E+06 0.5748726018E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5700000000E+02 0.61770E+02 0.30000E+03 0.32096E+03 0.10000E+03 0.18295E+05 + TOTAL MOMENTUM + 0.78867E+00 -0.73434E+00 0.33362E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4913633171E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725148E+03 -0.188227E+01 0.302426E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.188230E+01 0.725447E+03 -0.335391E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.302413E+00 -0.335380E+00 0.726342E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619840197E-02 0.1199184142E-04 -0.1926685285E-05 + 0.1199184142E-04 -0.4621746478E-02 0.2136707803E-05 + -0.1926685285E-05 0.2136707803E-05 -0.4627446244E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998233341288249 0.998624427614249 0.999550010057705 1 1 1 + 29 0.156350501878152 0.172837874109973 0.986295336773520 1 1 1 + 29 0.158723103676278 0.987876828327971 0.243339238197429 1 1 1 + 29 0.007662610592479 0.167014099017892 0.261534916445954 1 1 1 + 29 0.980831631472629 0.998998245674355 0.481782031762974 1 1 1 + 29 0.163981279680081 0.156063244390020 0.501034403626996 1 1 1 + 29 0.174566314079961 0.992120552317062 0.737697510496252 1 1 1 + 29 0.003098540705975 0.161845627727647 0.733529347421252 1 1 1 + 29 0.996189665771601 0.317314333124182 0.015600457697526 1 1 1 + 29 0.151506249667212 0.485437952585655 0.020379738925138 1 1 1 + 29 0.169790886868850 0.335243022524182 0.282189440435778 1 1 1 + 29 0.005726009820784 0.510272521467491 0.262517001412379 1 1 1 + 29 0.000465013442920 0.333452360681852 0.504712741432412 1 1 1 + 29 0.162554636452012 0.499531602517455 0.527157693360709 1 1 1 + 29 0.186200198020665 0.332625638914620 0.738979430878883 1 1 1 + 29 0.990721972270266 0.489419746470169 0.761586167185988 1 1 1 + 29 0.994690078937036 0.678764369905649 0.995048129531619 1 1 1 + 29 0.162621689593326 0.827869137572548 0.995747193763256 1 1 1 + 29 0.174342802954980 0.667722189564815 0.274761780032800 1 1 1 + 29 0.997174546781650 0.825495801297132 0.264666591558397 1 1 1 + 29 0.997903972922387 0.659949561288549 0.519474222920476 1 1 1 + 29 0.180773361683054 0.830277403481342 0.504078455864337 1 1 1 + 29 0.155350377238023 0.654512545353704 0.768895326537521 1 1 1 + 29 0.999087960561410 0.848815292432827 0.728344162191265 1 1 1 + 29 0.335976395816970 0.011686993371492 0.015478311690880 1 1 1 + 29 0.506615437561972 0.159259717905710 0.973152003073936 1 1 1 + 29 0.506425695160450 0.999513337818517 0.239263985400135 1 1 1 + 29 0.325406637880185 0.164754115511826 0.270712867986252 1 1 1 + 29 0.343734605687014 0.008659130881004 0.495106494743977 1 1 1 + 29 0.511124074845007 0.175332085145062 0.493833538730772 1 1 1 + 29 0.513440657133194 0.994747856255508 0.722935671177106 1 1 1 + 29 0.342708250022759 0.157338328042569 0.745117259229884 1 1 1 + 29 0.327606958831027 0.317040019527627 0.018341043582543 1 1 1 + 29 0.501432987714325 0.493763993613045 0.015857216925508 1 1 1 + 29 0.505565169018759 0.328851087984772 0.225169494122232 1 1 1 + 29 0.331640968269689 0.502864402544283 0.258486653279238 1 1 1 + 29 0.345788564352252 0.337671615420467 0.498588430282068 1 1 1 + 29 0.493692338183781 0.491128252361674 0.507149040184457 1 1 1 + 29 0.503032465827225 0.337728123855728 0.772382073908614 1 1 1 + 29 0.334988120592063 0.494690109292525 0.789886013403308 1 1 1 + 29 0.338804889513049 0.676063800855701 0.027408266008331 1 1 1 + 29 0.506785644613527 0.830152242341202 0.016521847987632 1 1 1 + 29 0.497108763154951 0.667243867961462 0.271142197176947 1 1 1 + 29 0.333700378347509 0.842267503201588 0.264051474669222 1 1 1 + 29 0.338948842179917 0.654714895455952 0.529071163190146 1 1 1 + 29 0.499975025299403 0.836387544273302 0.499944302837559 1 1 1 + 29 0.495019856545899 0.660402216491653 0.771918744083803 1 1 1 + 29 0.348040217673541 0.834070099354349 0.765749195977915 1 1 1 + 29 0.661299504487272 0.002388593515801 0.981085071390538 1 1 1 + 29 0.837382977029922 0.157665040128478 0.002535372654520 1 1 1 + 29 0.819922410525236 0.008013599043814 0.233484105280778 1 1 1 + 29 0.652999841062655 0.164806479532337 0.240867283324036 1 1 1 + 29 0.676618475115630 0.007822273314339 0.489855200025407 1 1 1 + 29 0.825014739662394 0.174886208256036 0.502654451124659 1 1 1 + 29 0.822647659612817 0.992334240358351 0.741359114713965 1 1 1 + 29 0.677053326248175 0.180531719327075 0.755491757824490 1 1 1 + 29 0.679243025963217 0.332268974285345 0.996131713073737 1 1 1 + 29 0.847245640731798 0.499470625309920 0.019726410814742 1 1 1 + 29 0.819184734691041 0.323397862882010 0.253523376208763 1 1 1 + 29 0.659747306327412 0.507237192105270 0.238100504458202 1 1 1 + 29 0.662309159094903 0.346039664323417 0.513638795551883 1 1 1 + 29 0.836876634108669 0.495707738727518 0.479064121002343 1 1 1 + 29 0.835105861986749 0.340652106256105 0.756874213454537 1 1 1 + 29 0.668114988356779 0.511239516431396 0.740215106063463 1 1 1 + 29 0.674981624981843 0.665065577326906 0.989302019552865 1 1 1 + 29 0.831297685706938 0.842239903380796 0.016392575456851 1 1 1 + 29 0.828472519543332 0.673948070709852 0.240861988360513 1 1 1 + 29 0.664260606257763 0.838701277858429 0.265960296101672 1 1 1 + 29 0.673219612584622 0.660685778962513 0.494715183344041 1 1 1 + 29 0.835252530760820 0.822016756335379 0.496985414898558 1 1 1 + 29 0.832785397791565 0.673100634270694 0.764324699823454 1 1 1 + 29 0.664527966391623 0.832311376260535 0.755589236739846 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001766658711751 -0.001375572385751 -0.000449989942295 1 1 1 + 29 0.156350501878152 0.172837874109973 -0.013704663226480 1 1 1 + 29 0.158723103676277 -0.012123171672030 0.243339238197430 1 1 1 + 29 0.007662610592479 0.167014099017892 0.261534916445954 1 1 1 + 29 -0.019168368527372 -0.001001754325646 0.481782031762974 1 1 1 + 29 0.163981279680081 0.156063244390020 0.501034403626995 1 1 1 + 29 0.174566314079961 -0.007879447682937 0.737697510496252 1 1 1 + 29 0.003098540705975 0.161845627727647 0.733529347421253 1 1 1 + 29 -0.003810334228399 0.317314333124182 0.015600457697527 1 1 1 + 29 0.151506249667212 0.485437952585655 0.020379738925137 1 1 1 + 29 0.169790886868851 0.335243022524182 0.282189440435779 1 1 1 + 29 0.005726009820784 0.510272521467492 0.262517001412379 1 1 1 + 29 0.000465013442920 0.333452360681852 0.504712741432411 1 1 1 + 29 0.162554636452012 0.499531602517455 0.527157693360710 1 1 1 + 29 0.186200198020666 0.332625638914622 0.738979430878884 1 1 1 + 29 -0.009278027729734 0.489419746470169 0.761586167185988 1 1 1 + 29 -0.005309921062963 0.678764369905649 -0.004951870468380 1 1 1 + 29 0.162621689593327 0.827869137572548 -0.004252806236745 1 1 1 + 29 0.174342802954979 0.667722189564815 0.274761780032800 1 1 1 + 29 -0.002825453218351 0.825495801297132 0.264666591558396 1 1 1 + 29 -0.002096027077612 0.659949561288550 0.519474222920475 1 1 1 + 29 0.180773361683054 0.830277403481342 0.504078455864335 1 1 1 + 29 0.155350377238023 0.654512545353704 0.768895326537521 1 1 1 + 29 -0.000912039438590 0.848815292432827 0.728344162191265 1 1 1 + 29 0.335976395816970 0.011686993371492 0.015478311690880 1 1 1 + 29 0.506615437561972 0.159259717905709 -0.026847996926063 1 1 1 + 29 0.506425695160450 -0.000486662181484 0.239263985400135 1 1 1 + 29 0.325406637880185 0.164754115511826 0.270712867986252 1 1 1 + 29 0.343734605687014 0.008659130881005 0.495106494743977 1 1 1 + 29 0.511124074845006 0.175332085145061 0.493833538730773 1 1 1 + 29 0.513440657133194 -0.005252143744492 0.722935671177106 1 1 1 + 29 0.342708250022759 0.157338328042570 0.745117259229885 1 1 1 + 29 0.327606958831027 0.317040019527626 0.018341043582543 1 1 1 + 29 0.501432987714326 0.493763993613046 0.015857216925508 1 1 1 + 29 0.505565169018760 0.328851087984772 0.225169494122232 1 1 1 + 29 0.331640968269690 0.502864402544283 0.258486653279237 1 1 1 + 29 0.345788564352252 0.337671615420467 0.498588430282068 1 1 1 + 29 0.493692338183783 0.491128252361674 0.507149040184457 1 1 1 + 29 0.503032465827225 0.337728123855728 0.772382073908614 1 1 1 + 29 0.334988120592063 0.494690109292524 0.789886013403308 1 1 1 + 29 0.338804889513050 0.676063800855702 0.027408266008331 1 1 1 + 29 0.506785644613527 0.830152242341201 0.016521847987632 1 1 1 + 29 0.497108763154952 0.667243867961462 0.271142197176947 1 1 1 + 29 0.333700378347508 0.842267503201588 0.264051474669221 1 1 1 + 29 0.338948842179917 0.654714895455950 0.529071163190146 1 1 1 + 29 0.499975025299403 0.836387544273302 0.499944302837559 1 1 1 + 29 0.495019856545899 0.660402216491654 0.771918744083802 1 1 1 + 29 0.348040217673541 0.834070099354349 0.765749195977914 1 1 1 + 29 0.661299504487270 0.002388593515802 -0.018914928609462 1 1 1 + 29 0.837382977029922 0.157665040128477 0.002535372654520 1 1 1 + 29 0.819922410525237 0.008013599043814 0.233484105280778 1 1 1 + 29 0.652999841062654 0.164806479532336 0.240867283324036 1 1 1 + 29 0.676618475115630 0.007822273314339 0.489855200025407 1 1 1 + 29 0.825014739662395 0.174886208256036 0.502654451124659 1 1 1 + 29 0.822647659612817 -0.007665759641648 0.741359114713965 1 1 1 + 29 0.677053326248175 0.180531719327075 0.755491757824489 1 1 1 + 29 0.679243025963217 0.332268974285345 -0.003868286926263 1 1 1 + 29 0.847245640731798 0.499470625309920 0.019726410814742 1 1 1 + 29 0.819184734691041 0.323397862882010 0.253523376208764 1 1 1 + 29 0.659747306327412 0.507237192105270 0.238100504458203 1 1 1 + 29 0.662309159094903 0.346039664323418 0.513638795551884 1 1 1 + 29 0.836876634108668 0.495707738727518 0.479064121002343 1 1 1 + 29 0.835105861986750 0.340652106256106 0.756874213454538 1 1 1 + 29 0.668114988356779 0.511239516431395 0.740215106063463 1 1 1 + 29 0.674981624981843 0.665065577326907 -0.010697980447135 1 1 1 + 29 0.831297685706939 0.842239903380795 0.016392575456850 1 1 1 + 29 0.828472519543332 0.673948070709851 0.240861988360513 1 1 1 + 29 0.664260606257763 0.838701277858429 0.265960296101672 1 1 1 + 29 0.673219612584622 0.660685778962513 0.494715183344040 1 1 1 + 29 0.835252530760820 0.822016756335379 0.496985414898557 1 1 1 + 29 0.832785397791565 0.673100634270695 0.764324699823454 1 1 1 + 29 0.664527966391622 0.832311376260534 0.755589236739846 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.227146944275228 0.047131856762043 0.173554980511509 + 29 -0.682892358743847 0.910557373020016 -0.339608880067534 + 29 -0.272725352533856 -0.628898101377490 -0.381516376410954 + 29 0.630050759249507 0.170522258076830 0.317573815448760 + 29 -0.536080996109236 -0.273843054643093 -0.254889072853717 + 29 -0.182133753162190 -0.122530832929792 -0.300373160377936 + 29 0.064980141438024 -0.409065483538727 -0.703373108366197 + 29 0.556380468290783 0.075904650989267 -0.508720280831348 + 29 0.178791455126653 -0.887451014213505 0.319117624755099 + 29 -0.736930485421309 -0.415762480271880 0.572912232242574 + 29 0.176558749231382 0.015502405135437 0.692406985498715 + 29 0.088730975513084 0.353149354714234 0.039094121270161 + 29 0.181381429883304 0.067253661020357 0.014658790466145 + 29 -0.505808795227358 -0.124048180167268 0.606364963863737 + 29 0.934793103844867 0.538966964885611 -0.467625540613705 + 29 -0.571412589079413 -0.482147112134362 0.050383570297931 + 29 -0.135713819565632 0.486981951686991 -0.429398067908163 + 29 -0.330244975910698 -0.379177494367177 -0.106114178597610 + 29 0.294993645264016 0.033327760160461 0.485262308765613 + 29 -0.468836707686106 -0.069020083730860 0.402888793409100 + 29 -0.092136894877526 -0.386239580897558 0.219321585193374 + 29 0.465319867563428 -0.012504749519782 -0.529108032188820 + 29 -0.810936816130721 -0.446714387529454 0.065939288872329 + 29 -0.229296228890189 0.862248680630776 -0.807626158203163 + 29 0.413704713219802 0.611713424308500 0.527637039539735 + 29 0.334039517430757 -0.356644295713498 -0.797028451296827 + 29 0.426911830606187 -0.321314663638928 -0.615642527439147 + 29 -0.478050301300443 -0.115260280834200 0.714736956559169 + 29 0.294732970099836 0.707061021916273 -0.184762024634567 + 29 0.357362123739242 0.162711362455157 -0.497448048556798 + 29 0.415695147746301 -0.731216417110631 -0.761374315210556 + 29 0.378198889047030 -0.523101180843691 0.038254310538425 + 29 -0.110499177902387 -0.500453076807963 0.364553659392356 + 29 0.145716604213344 -0.786333968805350 0.410066109264439 + 29 0.307326031181813 0.037194700311391 -0.991837830339252 + 29 0.043107132307062 0.354832585146377 0.238680536902472 + 29 0.302583039578896 0.507594672458408 -0.317484231749827 + 29 -0.624083122726995 -0.729134142729211 0.026900455386675 + 29 0.225115786632972 0.124406550093995 0.608766616190059 + 29 0.319374012717306 -0.415292905158813 0.418657739886377 + 29 0.505569783724900 0.550222245859157 0.589924772332862 + 29 0.136897792846925 -0.092632772378159 0.313987645089382 + 29 -0.141373413135362 -0.028455985675355 0.311122680956197 + 29 -0.266195690353617 0.372073982263008 0.612485421850014 + 29 0.478242718003457 -0.512758289765442 0.176985789526894 + 29 -0.158552664320076 0.549702043585143 -0.087731963490366 + 29 -0.511127792832318 -0.198959520262770 0.347134960296605 + 29 0.676867754778467 -0.131352406572423 0.152052292345580 + 29 -0.324423909656187 0.219374008994789 -0.505828185038960 + 29 0.123171717596490 -0.481387108633466 0.528742737201342 + 29 -0.740351617098157 0.171719862058504 -0.734429349552119 + 29 -0.968070235075448 -0.205193056078740 0.237826003414308 + 29 0.553037651023299 0.371279086120327 -0.327123170565188 + 29 -0.445869449545840 0.104712591721489 0.141290552240200 + 29 -0.644809220086345 -0.609350382608539 -0.276868170877665 + 29 0.418733591841013 0.817143370843184 0.527014246246333 + 29 0.466369197765688 -0.529187738906805 -0.196269292934660 + 29 0.639684721247726 0.115410170372730 0.218342304884760 + 29 -0.686611474245005 -0.360861522647494 0.021278705864373 + 29 -0.662313238435640 0.550628475490680 -0.616505243384349 + 29 -0.213768225149184 0.372382387712601 0.582919032624121 + 29 0.367276416991707 -0.236789348249018 -0.624938573778121 + 29 -0.037556899397315 0.363070112698982 0.260574110407194 + 29 -0.183366990428002 0.659663275876698 -0.672225872187852 + 29 0.613790490388911 -0.090473723631134 -0.748556434470391 + 29 0.154916553204803 0.227947944703108 0.776971307174050 + 29 -0.227509079992557 0.627744884138736 -0.355590193989602 + 29 -0.205447208090816 0.503431687408851 0.525958860254205 + 29 0.496056628493595 -0.346957530387201 -0.349822590990639 + 29 0.603809958147722 -0.518903651885416 -0.263594229296934 + 29 -0.375524855398252 0.227520299410390 0.568296676115513 + 29 -0.016212246065900 0.593295682471659 0.554592313309623 + Velocity (bohr/fs) + 29 0.000710788468421 -0.000108810810844 -0.002107146351017 + 29 -0.001574185628387 -0.002006615695916 -0.001085458387338 + 29 0.000044114136163 -0.001863538469945 -0.001120922964736 + 29 -0.000406657630306 0.001500312700296 0.000215882343379 + 29 -0.003916823681684 -0.000571018209939 -0.001106738235469 + 29 0.001014925221236 -0.002205711146913 0.001855960537724 + 29 0.000854725436114 -0.001007494447955 0.000520676502832 + 29 -0.001259146382124 -0.002520484694095 -0.000727001456334 + 29 -0.000882243634566 -0.002408424564816 0.002795290016776 + 29 -0.001481329245462 -0.002212591012590 0.001490705896093 + 29 -0.001788977217705 0.000494540797297 0.003983321953698 + 29 0.000580789678993 0.001073437223875 0.002201439753035 + 29 -0.000615305926702 -0.000680989832287 -0.001152595729713 + 29 0.000706459005753 0.001304839178446 0.003710848317950 + 29 0.002897564369262 -0.001774629110967 -0.000408758553627 + 29 0.000042660760065 -0.000286366371352 0.002713079602836 + 29 -0.001295210670493 0.001135963870853 0.000910240137477 + 29 0.000577665038738 0.000546416444498 0.000068774911984 + 29 0.001144848292426 0.000698571956838 0.002828591176263 + 29 0.001381248902889 -0.002246415530786 0.001422330284290 + 29 0.000474495248201 -0.000889391130032 0.003023121035031 + 29 0.001657199878762 -0.001634648367567 0.002837138126469 + 29 0.000142476000770 -0.002622663075033 0.002509463222358 + 29 0.000846326621695 0.002584099025967 -0.001564701142088 + 29 -0.001010423402052 0.000488471172267 0.001743797202235 + 29 -0.000392031418241 -0.000039927003195 -0.002195367179323 + 29 -0.000470261689384 0.002980418657229 0.000561230468773 + 29 0.000278712042125 -0.001727935038367 0.002110533487000 + 29 0.002414763964672 0.001899571201524 -0.001147817581465 + 29 0.000771206253103 0.001433680497972 0.000633901540175 + 29 0.002043377502555 0.001067766965781 -0.002871000778918 + 29 0.002025480913334 -0.000094229868428 -0.002185239225433 + 29 0.000122585971096 -0.002101822270375 0.001352978496931 + 29 -0.000213144665591 0.000429571268388 0.001483949485669 + 29 0.000090036907343 -0.001408824609066 -0.001542096461911 + 29 -0.000311155713088 -0.000098792105726 0.000024622102535 + 29 0.002757285143615 -0.001636816512781 0.001704590722004 + 29 0.000687364382500 0.000958550211091 -0.000296233449815 + 29 -0.000945973456325 -0.000418275400952 0.003988008019106 + 29 -0.001880493610844 -0.000501605983778 0.007253213595350 + 29 -0.001196668687624 0.000556011462426 0.003190966227537 + 29 0.000987973215474 -0.001074636149617 0.000780476710495 + 29 0.000944450474569 -0.000328504861810 0.003547060661708 + 29 -0.000164707262594 0.001433908198732 -0.000357509396420 + 29 -0.000590532599608 -0.001500705589316 0.005342033244734 + 29 0.001831555384862 -0.001738287568355 0.001514522951292 + 29 0.001367795662160 0.000004708328592 0.002696575898941 + 29 0.001822829924286 0.000091006162019 0.002988498334892 + 29 0.000670628016594 -0.000085244058392 -0.001255068475634 + 29 0.001439653768630 -0.001760512950676 -0.002105141359597 + 29 -0.002452852602335 0.001342085158641 -0.000211836179331 + 29 -0.000586089439432 -0.000453855883284 -0.001954897894236 + 29 0.001297403718305 0.000835162593731 -0.000879692308442 + 29 -0.001700879609676 0.002928882290861 0.000183792048747 + 29 0.000099797985719 0.000750472356405 -0.000573929360148 + 29 0.002841915176957 0.001275677820542 -0.001840830426217 + 29 0.001856139215309 0.002556486245879 -0.001164811987401 + 29 0.001382986870081 0.000233501950663 0.003208604972345 + 29 -0.001128583969526 -0.001183610532669 0.002449203024283 + 29 0.000490420318376 0.000351156852015 0.000041390430647 + 29 0.001139717038440 0.002215850579724 -0.000419130117823 + 29 -0.000645503553330 -0.000898945055330 -0.002903103308018 + 29 -0.001042569156313 -0.000241031323581 0.000517065319235 + 29 0.001817852466341 0.001207558250350 0.001369811066642 + 29 -0.000284928994899 -0.000146491569004 0.000796020706407 + 29 -0.001609698674314 0.002379658692822 0.000484250347203 + 29 -0.000778199480716 -0.000729241310327 -0.001108832266858 + 29 0.001595998847890 -0.001019515654873 0.001442138415969 + 29 -0.001002517691691 0.000204329351757 0.000055875368080 + 29 -0.002678108756298 -0.000592713777294 -0.000006606430921 + 29 0.001279121884700 0.000570437156631 0.000787151332858 + 29 -0.001191819551773 -0.003546478797494 -0.001823734140987 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459073E+06 + 29 0.1661583055E+03 -0.1678739003E+04 0.1899759612E+02 + 29 0.1662319103E+03 -0.1678727723E+04 0.1899916181E+02 + 29 0.1661781904E+03 -0.1678601785E+04 0.1899957831E+02 + 29 0.1661977773E+03 -0.1678358281E+04 0.1900209824E+02 + 29 0.1662206822E+03 -0.1678452903E+04 0.1900048555E+02 + 29 0.1662476755E+03 -0.1678180005E+04 0.1900360556E+02 + 29 0.1661679460E+03 -0.1678647292E+04 0.1900226097E+02 + 29 0.1661784438E+03 -0.1678976339E+04 0.1899353845E+02 + 29 0.1662583097E+03 -0.1678586308E+04 0.1899951732E+02 + 29 0.1661833462E+03 -0.1679091111E+04 0.1899457390E+02 + 29 0.1662076435E+03 -0.1678291570E+04 0.1900206980E+02 + 29 0.1662530536E+03 -0.1678515503E+04 0.1900118410E+02 + 29 0.1661742342E+03 -0.1678369770E+04 0.1900042968E+02 + 29 0.1662537238E+03 -0.1678232338E+04 0.1900286044E+02 + 29 0.1662434732E+03 -0.1678743257E+04 0.1899739430E+02 + 29 0.1662368981E+03 -0.1678346741E+04 0.1900227444E+02 + 29 0.1662447772E+03 -0.1678475218E+04 0.1900079657E+02 + 29 0.1661349302E+03 -0.1678653509E+04 0.1900213899E+02 + 29 0.1661864699E+03 -0.1678719451E+04 0.1899709140E+02 + 29 0.1662190184E+03 -0.1678554564E+04 0.1899713183E+02 + 29 0.1662019533E+03 -0.1678454509E+04 0.1899925487E+02 + 29 0.1662319318E+03 -0.1678825343E+04 0.1899648650E+02 + 29 0.1661979586E+03 -0.1678809537E+04 0.1899906543E+02 + 29 0.1661987220E+03 -0.1678507935E+04 0.1900034758E+02 + 29 0.1661728681E+03 -0.1679088569E+04 0.1899295439E+02 + 29 0.1662657590E+03 -0.1678116564E+04 0.1900426619E+02 + 29 0.1662370801E+03 -0.1678215609E+04 0.1900007162E+02 + 29 0.1662619449E+03 -0.1678607814E+04 0.1899861071E+02 + 29 0.1662665725E+03 -0.1678017819E+04 0.1900622301E+02 + 29 0.1661610045E+03 -0.1678656413E+04 0.1899629718E+02 + 29 0.1662687358E+03 -0.1678256634E+04 0.1900159440E+02 + 29 0.1661544436E+03 -0.1678525172E+04 0.1900081374E+02 + 29 0.1661586195E+03 -0.1678544564E+04 0.1900098352E+02 + 29 0.1662898486E+03 -0.1678174986E+04 0.1900647016E+02 + 29 0.1662327168E+03 -0.1678489787E+04 0.1899755399E+02 + 29 0.1661781807E+03 -0.1678591824E+04 0.1899725905E+02 + 29 0.1662789884E+03 -0.1678544476E+04 0.1899798742E+02 + 29 0.1662834097E+03 -0.1678423541E+04 0.1900174204E+02 + 29 0.1661924984E+03 -0.1678468848E+04 0.1899719753E+02 + 29 0.1661933670E+03 -0.1678479962E+04 0.1900029760E+02 + 29 0.1661925260E+03 -0.1678511752E+04 0.1900271769E+02 + 29 0.1661956567E+03 -0.1678493551E+04 0.1899865482E+02 + 29 0.1661898338E+03 -0.1678479663E+04 0.1899814458E+02 + 29 0.1662498012E+03 -0.1678303137E+04 0.1900197344E+02 + 29 0.1661932662E+03 -0.1678673315E+04 0.1899800250E+02 + 29 0.1662205813E+03 -0.1678431634E+04 0.1900062984E+02 + 29 0.1661963877E+03 -0.1678404365E+04 0.1900113120E+02 + 29 0.1661528119E+03 -0.1678887384E+04 0.1899566009E+02 + 29 0.1662502901E+03 -0.1678012822E+04 0.1900291104E+02 + 29 0.1662344802E+03 -0.1678438026E+04 0.1899938989E+02 + 29 0.1663057777E+03 -0.1678333489E+04 0.1899964742E+02 + 29 0.1662919272E+03 -0.1678071069E+04 0.1900360880E+02 + 29 0.1662609016E+03 -0.1678273754E+04 0.1899990589E+02 + 29 0.1661812167E+03 -0.1678436969E+04 0.1900028637E+02 + 29 0.1661801281E+03 -0.1678423389E+04 0.1900018781E+02 + 29 0.1662514567E+03 -0.1678116320E+04 0.1900309459E+02 + 29 0.1662412569E+03 -0.1678204243E+04 0.1900109172E+02 + 29 0.1661568420E+03 -0.1678505362E+04 0.1899922681E+02 + 29 0.1661985746E+03 -0.1678712077E+04 0.1899825454E+02 + 29 0.1661766052E+03 -0.1678411617E+04 0.1900209264E+02 + 29 0.1662057842E+03 -0.1678425339E+04 0.1899945207E+02 + 29 0.1661853330E+03 -0.1678635293E+04 0.1899691658E+02 + 29 0.1662214701E+03 -0.1678225768E+04 0.1900477702E+02 + 29 0.1662158933E+03 -0.1678653645E+04 0.1899738103E+02 + 29 0.1662399760E+03 -0.1678367708E+04 0.1900055099E+02 + 29 0.1662247140E+03 -0.1678458635E+04 0.1899824777E+02 + 29 0.1662343573E+03 -0.1678007214E+04 0.1900517835E+02 + 29 0.1662069721E+03 -0.1678344082E+04 0.1899949585E+02 + 29 0.1661801205E+03 -0.1678569874E+04 0.1899861832E+02 + 29 0.1662375203E+03 -0.1678086090E+04 0.1900418410E+02 + 29 0.1662404344E+03 -0.1678585517E+04 0.1899824939E+02 + 29 0.1661869685E+03 -0.1678450157E+04 0.1899903046E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5800000000E+02, Etot,Ep,Ek (eV) = -0.3576778808E+06 -0.3576783819E+06 0.5010729969E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5800000000E+02 0.53840E+02 0.30000E+03 0.31636E+03 0.10000E+03 0.18349E+05 + TOTAL MOMENTUM + 0.75147E+00 -0.69915E+00 0.31761E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3901340502E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725090E+03 -0.187781E+01 0.300576E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.187778E+01 0.725399E+03 -0.338462E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.300599E+00 -0.338463E+00 0.726302E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619470747E-02 0.1196321472E-04 -0.1915011904E-05 + 0.1196321472E-04 -0.4621443021E-02 0.2156311321E-05 + -0.1915011904E-05 0.2156311321E-05 -0.4627190765E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998268700658787 0.998618928269557 0.999398014027444 1 1 1 + 29 0.156280478988569 0.172736169705393 0.986221535766569 1 1 1 + 29 0.158727105536637 0.987792679957779 0.243263348905612 1 1 1 + 29 0.007638885986891 0.167084192463734 0.261546973551063 1 1 1 + 29 0.980649275753787 0.998973028265915 0.481705826085135 1 1 1 + 29 0.164030775087973 0.155959299636989 0.501169826924085 1 1 1 + 29 0.174606470970705 0.992075541356746 0.737741992135804 1 1 1 + 29 0.003034826210321 0.161725340291619 0.733482866381888 1 1 1 + 29 0.996146497884309 0.317206102123601 0.015796333578982 1 1 1 + 29 0.151441016333914 0.485335730091362 0.020479976475930 1 1 1 + 29 0.169704652514530 0.335266411546252 0.282466074717794 1 1 1 + 29 0.005752985095689 0.510321056348670 0.262673488720425 1 1 1 + 29 0.000434510596405 0.333419534505627 0.504630442021645 1 1 1 + 29 0.162591737443972 0.499594466836470 0.527415810297184 1 1 1 + 29 0.186331338923027 0.332537553727845 0.738955200318044 1 1 1 + 29 0.990727992345222 0.489409509520494 0.761779000841535 1 1 1 + 29 0.994629487356335 0.678814940404004 0.995117503592366 1 1 1 + 29 0.162651444270163 0.827897749467382 0.995753207678351 1 1 1 + 29 0.174395137225154 0.667755148251493 0.274958287730725 1 1 1 + 29 0.997243451024743 0.825389548596258 0.264763738186646 1 1 1 + 29 0.997927161709605 0.659910002317361 0.519687382453013 1 1 1 + 29 0.180848849296699 0.830199823031056 0.504286205555010 1 1 1 + 29 0.155362813712489 0.654391055204379 0.769073485349907 1 1 1 + 29 0.999129774841023 0.848932046456248 0.728241111305052 1 1 1 + 29 0.335925496054862 0.011705927595820 0.015597061699762 1 1 1 + 29 0.506594476467960 0.159260313116631 0.973003893391445 1 1 1 + 29 0.506400368068742 0.999657193279098 0.239310437718906 1 1 1 + 29 0.325423221144256 0.164672820757512 0.270855794149891 1 1 1 + 29 0.343847279893865 0.008744445077949 0.495026626245093 1 1 1 + 29 0.511158220241050 0.175399067246646 0.493883931392836 1 1 1 + 29 0.513534840175007 0.994803699427633 0.722739035203240 1 1 1 + 29 0.342801844764580 0.157337506360056 0.744961115754025 1 1 1 + 29 0.327613555501537 0.316943651872060 0.018433649330656 1 1 1 + 29 0.501421842180480 0.493789899055001 0.015958679933772 1 1 1 + 29 0.505567299347008 0.328783889900567 0.225069985223269 1 1 1 + 29 0.331625882939546 0.502857228966016 0.258485906200861 1 1 1 + 29 0.345917458075447 0.337590297424164 0.498713244780665 1 1 1 + 29 0.493729358441795 0.491178891714291 0.507127645584164 1 1 1 + 29 0.502985946193094 0.337707380764181 0.772659918904028 1 1 1 + 29 0.334896539961582 0.494669178372610 0.790398563089196 1 1 1 + 29 0.338744498622592 0.676086373863606 0.027629503162181 1 1 1 + 29 0.506831629999259 0.830101829967378 0.016574181449942 1 1 1 + 29 0.497154625223114 0.667228458406264 0.271391735724295 1 1 1 + 29 0.333694412745940 0.842333033065799 0.264019574690077 1 1 1 + 29 0.338917441890862 0.654647174937410 0.529450035884890 1 1 1 + 29 0.500063156861566 0.836301110781466 0.500053162850782 1 1 1 + 29 0.495088417114898 0.660403830558605 0.772107290904331 1 1 1 + 29 0.348122096620127 0.834075341283552 0.765960593074211 1 1 1 + 29 0.661333635480403 0.002383010256530 0.981000924581620 1 1 1 + 29 0.837450519251142 0.157584756031284 0.002379796365418 1 1 1 + 29 0.819811040642072 0.008076166179224 0.233476706116712 1 1 1 + 29 0.652978758927447 0.164786349177853 0.240725464372383 1 1 1 + 29 0.676676254576451 0.007859360245058 0.489795933134776 1 1 1 + 29 0.824937040750324 0.175024637904417 0.502666068986690 1 1 1 + 29 0.822656907382558 0.992374156141411 0.741321112832906 1 1 1 + 29 0.677185429362072 0.180586620905930 0.755355037152844 1 1 1 + 29 0.679327958544515 0.332394139888140 0.996050754001440 1 1 1 + 29 0.847306881043891 0.499480913297635 0.019952800093797 1 1 1 + 29 0.819135909877434 0.323344147177086 0.253697708405330 1 1 1 + 29 0.659775236244812 0.507250028918603 0.238109916704949 1 1 1 + 29 0.662364804862776 0.346142344837447 0.513602813771509 1 1 1 + 29 0.836843397406752 0.495666681436262 0.478863766925080 1 1 1 + 29 0.835056588349269 0.340638116832332 0.756908333420618 1 1 1 + 29 0.668202642251670 0.511292281905952 0.740319779220261 1 1 1 + 29 0.674963797756651 0.665059249245874 0.989366598656493 1 1 1 + 29 0.831220120739199 0.842351376317360 0.016418943705264 1 1 1 + 29 0.828437134442869 0.673909035144277 0.240786689011562 1 1 1 + 29 0.664337873414567 0.838649319066676 0.266057564412767 1 1 1 + 29 0.673168512963258 0.660697911950767 0.494722832510155 1 1 1 + 29 0.835121064978257 0.821992220613850 0.496987707108582 1 1 1 + 29 0.832848797547747 0.673126147781373 0.764374843265219 1 1 1 + 29 0.664471452188690 0.832138724669196 0.755453445444979 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001731299341214 -0.001381071730443 -0.000601985972556 1 1 1 + 29 0.156280478988569 0.172736169705393 -0.013778464233431 1 1 1 + 29 0.158727105536637 -0.012207320042222 0.243263348905613 1 1 1 + 29 0.007638885986890 0.167084192463734 0.261546973551063 1 1 1 + 29 -0.019350724246215 -0.001026971734085 0.481705826085135 1 1 1 + 29 0.164030775087973 0.155959299636988 0.501169826924085 1 1 1 + 29 0.174606470970704 -0.007924458643254 0.737741992135804 1 1 1 + 29 0.003034826210321 0.161725340291619 0.733482866381889 1 1 1 + 29 -0.003853502115691 0.317206102123601 0.015796333578983 1 1 1 + 29 0.151441016333914 0.485335730091361 0.020479976475930 1 1 1 + 29 0.169704652514530 0.335266411546253 0.282466074717794 1 1 1 + 29 0.005752985095689 0.510321056348670 0.262673488720424 1 1 1 + 29 0.000434510596405 0.333419534505627 0.504630442021644 1 1 1 + 29 0.162591737443972 0.499594466836470 0.527415810297185 1 1 1 + 29 0.186331338923028 0.332537553727847 0.738955200318044 1 1 1 + 29 -0.009272007654778 0.489409509520493 0.761779000841535 1 1 1 + 29 -0.005370512643665 0.678814940404003 -0.004882496407633 1 1 1 + 29 0.162651444270164 0.827897749467382 -0.004246792321650 1 1 1 + 29 0.174395137225153 0.667755148251493 0.274958287730726 1 1 1 + 29 -0.002756548975258 0.825389548596258 0.264763738186645 1 1 1 + 29 -0.002072838290394 0.659910002317363 0.519687382453012 1 1 1 + 29 0.180848849296699 0.830199823031057 0.504286205555009 1 1 1 + 29 0.155362813712488 0.654391055204379 0.769073485349907 1 1 1 + 29 -0.000870225158977 0.848932046456248 0.728241111305053 1 1 1 + 29 0.335925496054862 0.011705927595819 0.015597061699763 1 1 1 + 29 0.506594476467959 0.159260313116630 -0.026996106608554 1 1 1 + 29 0.506400368068742 -0.000342806720902 0.239310437718906 1 1 1 + 29 0.325423221144256 0.164672820757511 0.270855794149891 1 1 1 + 29 0.343847279893864 0.008744445077950 0.495026626245093 1 1 1 + 29 0.511158220241050 0.175399067246646 0.493883931392836 1 1 1 + 29 0.513534840175007 -0.005196300572367 0.722739035203240 1 1 1 + 29 0.342801844764579 0.157337506360056 0.744961115754026 1 1 1 + 29 0.327613555501537 0.316943651872060 0.018433649330655 1 1 1 + 29 0.501421842180481 0.493789899055002 0.015958679933772 1 1 1 + 29 0.505567299347009 0.328783889900567 0.225069985223269 1 1 1 + 29 0.331625882939546 0.502857228966016 0.258485906200860 1 1 1 + 29 0.345917458075447 0.337590297424164 0.498713244780664 1 1 1 + 29 0.493729358441796 0.491178891714291 0.507127645584164 1 1 1 + 29 0.502985946193094 0.337707380764181 0.772659918904028 1 1 1 + 29 0.334896539961582 0.494669178372609 0.790398563089195 1 1 1 + 29 0.338744498622593 0.676086373863606 0.027629503162181 1 1 1 + 29 0.506831629999258 0.830101829967377 0.016574181449942 1 1 1 + 29 0.497154625223114 0.667228458406263 0.271391735724296 1 1 1 + 29 0.333694412745940 0.842333033065799 0.264019574690077 1 1 1 + 29 0.338917441890862 0.654647174937408 0.529450035884890 1 1 1 + 29 0.500063156861566 0.836301110781466 0.500053162850781 1 1 1 + 29 0.495088417114898 0.660403830558605 0.772107290904331 1 1 1 + 29 0.348122096620127 0.834075341283553 0.765960593074211 1 1 1 + 29 0.661333635480401 0.002383010256530 -0.018999075418379 1 1 1 + 29 0.837450519251142 0.157584756031283 0.002379796365417 1 1 1 + 29 0.819811040642073 0.008076166179224 0.233476706116712 1 1 1 + 29 0.652978758927447 0.164786349177853 0.240725464372383 1 1 1 + 29 0.676676254576452 0.007859360245059 0.489795933134777 1 1 1 + 29 0.824937040750324 0.175024637904417 0.502666068986691 1 1 1 + 29 0.822656907382557 -0.007625843858588 0.741321112832907 1 1 1 + 29 0.677185429362072 0.180586620905930 0.755355037152843 1 1 1 + 29 0.679327958544515 0.332394139888140 -0.003949245998560 1 1 1 + 29 0.847306881043891 0.499480913297636 0.019952800093797 1 1 1 + 29 0.819135909877434 0.323344147177086 0.253697708405331 1 1 1 + 29 0.659775236244811 0.507250028918602 0.238109916704949 1 1 1 + 29 0.662364804862777 0.346142344837448 0.513602813771510 1 1 1 + 29 0.836843397406751 0.495666681436262 0.478863766925080 1 1 1 + 29 0.835056588349269 0.340638116832332 0.756908333420619 1 1 1 + 29 0.668202642251670 0.511292281905951 0.740319779220261 1 1 1 + 29 0.674963797756651 0.665059249245875 -0.010633401343506 1 1 1 + 29 0.831220120739199 0.842351376317359 0.016418943705264 1 1 1 + 29 0.828437134442869 0.673909035144277 0.240786689011562 1 1 1 + 29 0.664337873414566 0.838649319066676 0.266057564412767 1 1 1 + 29 0.673168512963258 0.660697911950768 0.494722832510155 1 1 1 + 29 0.835121064978256 0.821992220613850 0.496987707108582 1 1 1 + 29 0.832848797547747 0.673126147781373 0.764374843265219 1 1 1 + 29 0.664471452188689 0.832138724669196 0.755453445444979 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.223545229012467 0.050771841687231 0.163958990445474 + 29 -0.688459888291432 0.904550669279819 -0.339427475254975 + 29 -0.263272983191451 -0.634153514195510 -0.391129078367580 + 29 0.625061002497470 0.184098480012135 0.311167432882926 + 29 -0.541631962511285 -0.279616169818613 -0.246341967398131 + 29 -0.172867134489389 -0.124185921720558 -0.291806762362692 + 29 0.058487041111162 -0.412324674190562 -0.701941570920523 + 29 0.554488006389562 0.069530967317044 -0.505817498944783 + 29 0.179336655485504 -0.895051035581363 0.328353822669668 + 29 -0.735751952299189 -0.414528830709948 0.569661087629181 + 29 0.160008399579730 0.017632598154709 0.697013562657240 + 29 0.084229331242289 0.350845605748840 0.040135014939632 + 29 0.181097151922919 0.062033487351223 0.000409183469741 + 29 -0.503750672992682 -0.113768106042065 0.613042327132008 + 29 0.941495814915689 0.537359041853692 -0.466548741739136 + 29 -0.565791344584090 -0.475098141917419 0.055993136024068 + 29 -0.140954605552406 0.484309741889719 -0.427708072426103 + 29 -0.326571948620889 -0.373625539797485 -0.104288728620349 + 29 0.295188465453064 0.037027292347824 0.485173209982207 + 29 -0.461063653101488 -0.071759604839688 0.400993280487643 + 29 -0.088582850929599 -0.389798515188756 0.222643568529434 + 29 0.460881909699432 -0.018601805026830 -0.525343436584607 + 29 -0.808810273118112 -0.456229046352871 0.060154988760120 + 29 -0.224254198080795 0.870976740578246 -0.808453964720955 + 29 0.409498834804560 0.607374670587140 0.535534760306724 + 29 0.326516726157057 -0.349035026416073 -0.801470670295418 + 29 0.419690296861321 -0.304437367435984 -0.610822745111715 + 29 -0.472644106495772 -0.127646380032701 0.722539701201030 + 29 0.298453959747426 0.721843023305861 -0.192422592577737 + 29 0.346814343158022 0.161244192215183 -0.493532834655257 + 29 0.414870739416369 -0.726957598826417 -0.768239568291185 + 29 0.382791750694682 -0.518510562444572 0.028043779102440 + 29 -0.101543932256853 -0.497172296709741 0.360256846088993 + 29 0.141741918719966 -0.786830524630943 0.407148426659315 + 29 0.305168950368064 0.034233963403710 -0.992621723423576 + 29 0.043516648449218 0.357714759948532 0.229769532032501 + 29 0.305898892855046 0.497352507736692 -0.309362118701726 + 29 -0.622371353164399 -0.722301913790695 0.018463214856432 + 29 0.216383425787125 0.114427875268950 0.623860351464526 + 29 0.312391472307890 -0.419872639259753 0.429555284923302 + 29 0.498085967568240 0.549859774853389 0.593735004884227 + 29 0.134632027202915 -0.098922648843190 0.305349468493477 + 29 -0.130365352108678 -0.031807169671744 0.321066704475777 + 29 -0.271634200502675 0.374181612368279 0.604752385858848 + 29 0.473640725934197 -0.510944474603665 0.184464551498002 + 29 -0.147102828540615 0.543441281301799 -0.080185196453075 + 29 -0.502317617257583 -0.192865703397913 0.349711633381780 + 29 0.676539616407472 -0.132935397930546 0.156313370704465 + 29 -0.314632001705319 0.219243005418189 -0.502418407756908 + 29 0.129464219657968 -0.487173843365678 0.522340097204098 + 29 -0.749778010990207 0.171439899491892 -0.729005679079354 + 29 -0.967488241009145 -0.209733179673138 0.237258688570202 + 29 0.555657563721976 0.370974505482538 -0.329259048810366 + 29 -0.451900558608668 0.115734616096515 0.142545425761081 + 29 -0.638628010520774 -0.601674072764151 -0.276777627551708 + 29 0.434828448256543 0.818492112050217 0.512693159328733 + 29 0.468294132699369 -0.521040083314731 -0.201962349844706 + 29 0.638702483130212 0.119191374852822 0.223787800436653 + 29 -0.686692046463705 -0.359835783235953 0.038680023458619 + 29 -0.658000719197577 0.553355901108334 -0.616474059091450 + 29 -0.200050476497603 0.373467611358962 0.574440529637540 + 29 0.363823967365356 -0.243688773109284 -0.634947672945167 + 29 -0.051453609149853 0.353999488393079 0.261444605035751 + 29 -0.179146133439201 0.662848235022947 -0.667812004020301 + 29 0.608414254294002 -0.091763275945007 -0.747943612417273 + 29 0.147512443116224 0.236798486498225 0.775957346342416 + 29 -0.230370155001671 0.620269603708441 -0.362378623332541 + 29 -0.191914251110546 0.495024176199042 0.531151908088491 + 29 0.489547036470457 -0.339850361047632 -0.353981878315035 + 29 0.590035246381315 -0.515462975167485 -0.264858808111133 + 29 -0.370532950734320 0.227360550677031 0.565805943188398 + 29 -0.021431894138911 0.578389342567690 0.545452366226893 + Velocity (bohr/fs) + 29 0.000739807929707 -0.000117301275695 -0.002053351542400 + 29 -0.001306669082872 -0.002164540113268 -0.000938320795661 + 29 0.000117050896418 -0.001597309753902 -0.000958977081235 + 29 -0.000562900312256 0.001378705314891 0.000117490456818 + 29 -0.003578075106618 -0.000466135941993 -0.000983477034417 + 29 0.001015959831385 -0.002065383298587 0.001849871351520 + 29 0.000796446123972 -0.000844162973037 0.000692483003282 + 29 -0.001354307875120 -0.002419971475381 -0.000550076673612 + 29 -0.000890079284974 -0.002043328858691 0.002570571997396 + 29 -0.001204077301607 -0.001990219037789 0.001259227316667 + 29 -0.001750308615436 0.000466183884718 0.003597737845204 + 29 0.000528717599416 0.000923381351727 0.002084768963570 + 29 -0.000636552567995 -0.000666434106546 -0.001099429311853 + 29 0.000813940682599 0.001275561465173 0.003362137384315 + 29 0.002495878082291 -0.001840232278161 -0.000258348874716 + 29 0.000199850163765 -0.000138595908296 0.002568070244555 + 29 -0.001194354746193 0.000945481502615 0.000986601804356 + 29 0.000641931164850 0.000625621509340 0.000094937960674 + 29 0.001007304161163 0.000655218416232 0.002557053521001 + 29 0.001445214794471 -0.002118969262083 0.001241555619298 + 29 0.000477044383083 -0.000738074021283 0.002816252396165 + 29 0.001448033677616 -0.001551898104783 0.002848722440823 + 29 0.000362445862066 -0.002370451819406 0.002371457992320 + 29 0.000869246154936 0.002217478196809 -0.001263371788367 + 29 -0.001077233309629 0.000294343984892 0.001511298930055 + 29 -0.000465723770854 0.000060799543676 -0.001866254041622 + 29 -0.000566253072843 0.002925103493785 0.000706048949592 + 29 0.000398465151350 -0.001611053922235 0.001808063752879 + 29 0.002215896358604 0.001608391178488 -0.001039955714025 + 29 0.000635619385700 0.001319562513539 0.000742261495010 + 29 0.001829082237267 0.001220737604876 -0.002519131100237 + 29 0.001821786107431 0.000056139390393 -0.002089722621154 + 29 0.000146398011241 -0.001861331843290 0.001186601692899 + 29 -0.000243173617614 0.000629249928718 0.001298352822840 + 29 -0.000000044812589 -0.001351261767580 -0.001190269389688 + 29 -0.000308362648902 -0.000193827634127 -0.000042152768267 + 29 0.002539849215655 -0.001699034192170 0.001710615059242 + 29 0.000828932681026 0.001115815204074 -0.000288378641704 + 29 -0.000962426663913 -0.000431658156054 0.003624153969680 + 29 -0.001878770776298 -0.000360607074509 0.006786593530007 + 29 -0.001279814185309 0.000375308824794 0.002872193339475 + 29 0.000902571338240 -0.000996276382898 0.000656324757127 + 29 0.000937206260932 -0.000304312135308 0.003288429007093 + 29 -0.000081499366173 0.001260647343304 -0.000510805888256 + 29 -0.000695497883717 -0.001285392120921 0.005035227976693 + 29 0.001786516455232 -0.001807988427093 0.001465401681066 + 29 0.001444105019880 0.000059347285076 0.002469678336774 + 29 0.001545901578622 0.000123648197060 0.002801997209583 + 29 0.000727948855779 -0.000142572627812 -0.001053699521919 + 29 0.001335235743588 -0.001540460769953 -0.002151359152206 + 29 -0.002126565236922 0.001229670870453 0.000003238447492 + 29 -0.000286957939988 -0.000373990377594 -0.001927667771504 + 29 0.001079939274565 0.000691176808238 -0.000745594977320 + 29 -0.001493599729342 0.002757550891364 0.000135234011887 + 29 0.000274723302658 0.000884053079815 -0.000468881354251 + 29 0.002586103567499 0.000985471262189 -0.001898131238272 + 29 0.001636247446951 0.002580938678232 -0.001053188021478 + 29 0.001137657147044 0.000189453901958 0.002992817781120 + 29 -0.000882164403944 -0.001025932237421 0.002323348292490 + 29 0.000651775744799 0.000179732228382 0.000212051564095 + 29 0.001143002750599 0.002005146054599 -0.000561087033076 + 29 -0.000716917707669 -0.000788555115575 -0.002587462274700 + 29 -0.000980105964067 -0.000329878553194 0.000419172940543 + 29 0.001781432109859 0.000964463306688 0.001491754406033 + 29 -0.000442401792270 -0.000113948641555 0.000967390323831 + 29 -0.001574847783145 0.002200459363147 0.000243580042270 + 29 -0.000676764644327 -0.000869019709817 -0.000955122247024 + 29 0.001575097754717 -0.001110428966809 0.001224955809984 + 29 -0.001092446582981 0.000290699385791 0.000151744892715 + 29 -0.002716838221182 -0.000419452669496 0.000067706271367 + 29 0.001322243305747 0.000479386048858 0.000590599983654 + 29 -0.001129391096979 -0.003540459947287 -0.001890303497535 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661589559E+03 -0.1678735246E+04 0.1899756470E+02 + 29 0.1662319101E+03 -0.1678732292E+04 0.1899914649E+02 + 29 0.1661785608E+03 -0.1678611658E+04 0.1899960459E+02 + 29 0.1661977335E+03 -0.1678357554E+04 0.1900210519E+02 + 29 0.1662207457E+03 -0.1678461690E+04 0.1900054193E+02 + 29 0.1662472227E+03 -0.1678184898E+04 0.1900362261E+02 + 29 0.1661684755E+03 -0.1678647056E+04 0.1900229864E+02 + 29 0.1661788658E+03 -0.1678987033E+04 0.1899354687E+02 + 29 0.1662592100E+03 -0.1678580200E+04 0.1899947149E+02 + 29 0.1661838766E+03 -0.1679091294E+04 0.1899459605E+02 + 29 0.1662072286E+03 -0.1678297213E+04 0.1900208257E+02 + 29 0.1662540584E+03 -0.1678519812E+04 0.1900122140E+02 + 29 0.1661740932E+03 -0.1678369873E+04 0.1900040144E+02 + 29 0.1662543984E+03 -0.1678228159E+04 0.1900285230E+02 + 29 0.1662440501E+03 -0.1678744350E+04 0.1899734420E+02 + 29 0.1662360992E+03 -0.1678353502E+04 0.1900228124E+02 + 29 0.1662448560E+03 -0.1678475122E+04 0.1900077477E+02 + 29 0.1661352443E+03 -0.1678652106E+04 0.1900213698E+02 + 29 0.1661872550E+03 -0.1678719413E+04 0.1899708867E+02 + 29 0.1662183957E+03 -0.1678561374E+04 0.1899708700E+02 + 29 0.1662018376E+03 -0.1678453030E+04 0.1899923790E+02 + 29 0.1662322271E+03 -0.1678832699E+04 0.1899648474E+02 + 29 0.1661990354E+03 -0.1678802826E+04 0.1899908146E+02 + 29 0.1661996258E+03 -0.1678513370E+04 0.1900035008E+02 + 29 0.1661733177E+03 -0.1679088740E+04 0.1899294092E+02 + 29 0.1662660037E+03 -0.1678115625E+04 0.1900429358E+02 + 29 0.1662360138E+03 -0.1678217862E+04 0.1900002974E+02 + 29 0.1662633232E+03 -0.1678603421E+04 0.1899860516E+02 + 29 0.1662684190E+03 -0.1678016726E+04 0.1900625609E+02 + 29 0.1661615680E+03 -0.1678654563E+04 0.1899629102E+02 + 29 0.1662689281E+03 -0.1678263978E+04 0.1900165127E+02 + 29 0.1661552977E+03 -0.1678518384E+04 0.1900083017E+02 + 29 0.1661585820E+03 -0.1678541731E+04 0.1900097191E+02 + 29 0.1662908328E+03 -0.1678171732E+04 0.1900650888E+02 + 29 0.1662330291E+03 -0.1678493980E+04 0.1899753326E+02 + 29 0.1661776445E+03 -0.1678595165E+04 0.1899720715E+02 + 29 0.1662786803E+03 -0.1678543150E+04 0.1899796324E+02 + 29 0.1662825504E+03 -0.1678431201E+04 0.1900171984E+02 + 29 0.1661928127E+03 -0.1678475881E+04 0.1899717382E+02 + 29 0.1661944018E+03 -0.1678490157E+04 0.1900035493E+02 + 29 0.1661925405E+03 -0.1678502446E+04 0.1900268812E+02 + 29 0.1661950975E+03 -0.1678498854E+04 0.1899863277E+02 + 29 0.1661902410E+03 -0.1678486006E+04 0.1899818734E+02 + 29 0.1662495778E+03 -0.1678302033E+04 0.1900194781E+02 + 29 0.1661932946E+03 -0.1678673012E+04 0.1899797172E+02 + 29 0.1662204321E+03 -0.1678434414E+04 0.1900062193E+02 + 29 0.1661968780E+03 -0.1678403087E+04 0.1900115924E+02 + 29 0.1661530605E+03 -0.1678898496E+04 0.1899566947E+02 + 29 0.1662492172E+03 -0.1678014029E+04 0.1900293047E+02 + 29 0.1662348517E+03 -0.1678433520E+04 0.1899935614E+02 + 29 0.1663071178E+03 -0.1678332638E+04 0.1899969032E+02 + 29 0.1662922923E+03 -0.1678066016E+04 0.1900360154E+02 + 29 0.1662618474E+03 -0.1678271799E+04 0.1899989171E+02 + 29 0.1661833984E+03 -0.1678427069E+04 0.1900029164E+02 + 29 0.1661802517E+03 -0.1678424972E+04 0.1900021492E+02 + 29 0.1662518857E+03 -0.1678113968E+04 0.1900309334E+02 + 29 0.1662406468E+03 -0.1678209683E+04 0.1900110122E+02 + 29 0.1661574728E+03 -0.1678506160E+04 0.1899924122E+02 + 29 0.1661998242E+03 -0.1678707101E+04 0.1899825906E+02 + 29 0.1661771004E+03 -0.1678406642E+04 0.1900209094E+02 + 29 0.1662059605E+03 -0.1678425859E+04 0.1899946107E+02 + 29 0.1661862889E+03 -0.1678637260E+04 0.1899689726E+02 + 29 0.1662220110E+03 -0.1678222888E+04 0.1900480227E+02 + 29 0.1662154913E+03 -0.1678655053E+04 0.1899733940E+02 + 29 0.1662405970E+03 -0.1678364752E+04 0.1900055751E+02 + 29 0.1662243052E+03 -0.1678460288E+04 0.1899820393E+02 + 29 0.1662347462E+03 -0.1678001793E+04 0.1900518355E+02 + 29 0.1662071838E+03 -0.1678342713E+04 0.1899949430E+02 + 29 0.1661808428E+03 -0.1678562446E+04 0.1899865108E+02 + 29 0.1662369559E+03 -0.1678086371E+04 0.1900419752E+02 + 29 0.1662405074E+03 -0.1678589401E+04 0.1899826333E+02 + 29 0.1661861764E+03 -0.1678451724E+04 0.1899902124E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.5900000000E+02, Etot,Ep,Ek (eV) = -0.3576779180E+06 -0.3576783676E+06 0.4496774033E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.5900000000E+02 0.48318E+02 0.30000E+03 0.31181E+03 0.10000E+03 0.18397E+05 + TOTAL MOMENTUM + 0.72331E+00 -0.67246E+00 0.30545E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2866337794E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725059E+03 -0.186996E+01 0.295858E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.186997E+01 0.725378E+03 -0.336982E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.295874E+00 -0.337007E+00 0.726289E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619271083E-02 0.1191334676E-04 -0.1884933102E-05 + 0.1191334676E-04 -0.4621308516E-02 0.2146956159E-05 + -0.1884933102E-05 0.2146956159E-05 -0.4627109294E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998305596071534 0.998612971156547 0.999249193187379 1 1 1 + 29 0.156222883495573 0.172626470081284 0.986157872379683 1 1 1 + 29 0.158734535680200 0.987720823957819 0.243198747649009 1 1 1 + 29 0.007607633836432 0.167148752959464 0.261552128847622 1 1 1 + 29 0.980482171793941 0.998952719599116 0.481637951961040 1 1 1 + 29 0.164080505377043 0.155861524704886 0.501305410563206 1 1 1 + 29 0.174644100542873 0.992038105495090 0.737798959549421 1 1 1 + 29 0.002966269587906 0.161609276497161 0.733448760955672 1 1 1 + 29 0.996102734443536 0.317114767428903 0.015977047583493 1 1 1 + 29 0.151388651110894 0.485243573964542 0.020564216260171 1 1 1 + 29 0.169619939566704 0.335288553281840 0.282716510553339 1 1 1 + 29 0.005777648055562 0.510362705306809 0.262822420948208 1 1 1 + 29 0.000402843295773 0.333387272096006 0.504551674572740 1 1 1 + 29 0.162634131555088 0.499656182713925 0.527650247910999 1 1 1 + 29 0.186443962817852 0.332445909042699 0.738941582659356 1 1 1 + 29 0.990741491026003 0.489406210230672 0.761962390564104 1 1 1 + 29 0.994573429953041 0.678856712199275 0.995192667113673 1 1 1 + 29 0.162684385051617 0.827930240116547 0.995761102214691 1 1 1 + 29 0.174441183279040 0.667786182748408 0.275136389456252 1 1 1 + 29 0.997315696501167 0.825288848034438 0.264848479982283 1 1 1 + 29 0.997950564391785 0.659877475850809 0.519886805088881 1 1 1 + 29 0.180914786714288 0.830125834328405 0.504495794908031 1 1 1 + 29 0.155385776219522 0.654281030556929 0.769242746137442 1 1 1 + 29 0.999172857181228 0.849031866762617 0.728159077689372 1 1 1 + 29 0.335871185726339 0.011715741050431 0.015699717623998 1 1 1 + 29 0.506569951742231 0.159265656011637 0.972878596066689 1 1 1 + 29 0.506370390950506 0.999799023752045 0.239367421870182 1 1 1 + 29 0.325445554755771 0.164596768790688 0.270977750091560 1 1 1 + 29 0.343951025523493 0.008816217540085 0.494954140791568 1 1 1 + 29 0.511186153851086 0.175460962789675 0.493942280354055 1 1 1 + 29 0.513619298014641 0.994867081972814 0.722566617404352 1 1 1 + 29 0.342886178313466 0.157343811005543 0.744811113981122 1 1 1 + 29 0.327621257078114 0.316858228925555 0.018514881232946 1 1 1 + 29 0.501409237689034 0.493825450533695 0.016047426163760 1 1 1 + 29 0.505565164642050 0.328719114370733 0.224995119152698 1 1 1 + 29 0.331610851430609 0.502845471990641 0.258480477880840 1 1 1 + 29 0.346036623675875 0.337505675934799 0.498839036112501 1 1 1 + 29 0.493773297509602 0.491237230628220 0.507106792591351 1 1 1 + 29 0.502938468551396 0.337685965120647 0.772913013999594 1 1 1 + 29 0.334804626782612 0.494654889899797 0.790880252228815 1 1 1 + 29 0.338679893966379 0.676100456123524 0.027829043548616 1 1 1 + 29 0.506873796002320 0.830054939066598 0.016617999842431 1 1 1 + 29 0.497200297230970 0.667214146723686 0.271623953418767 1 1 1 + 29 0.333692418553075 0.842390626781279 0.263976641390323 1 1 1 + 29 0.338880915023630 0.654589355129329 0.529808826220585 1 1 1 + 29 0.500149508910790 0.836210963559936 0.500158984804268 1 1 1 + 29 0.495160897877118 0.660408012759913 0.772280553005772 1 1 1 + 29 0.348191201164064 0.834082175696496 0.766159689755450 1 1 1 + 29 0.661370601030989 0.002374668882243 0.980930703964453 1 1 1 + 29 0.837513385431094 0.157514588025138 0.002220197627863 1 1 1 + 29 0.819714715386855 0.008133697245913 0.233484579714707 1 1 1 + 29 0.652971814756186 0.164769953033230 0.240584879179360 1 1 1 + 29 0.676723949489601 0.007889778444367 0.489745970045554 1 1 1 + 29 0.824868864333914 0.175155529838101 0.502674262964657 1 1 1 + 29 0.822674490999586 0.992420583125345 0.741290423397049 1 1 1 + 29 0.677305903093216 0.180627967298506 0.755213680794438 1 1 1 + 29 0.679402833259047 0.332521046691411 0.995977420582684 1 1 1 + 29 0.847356752234272 0.499489128694486 0.020164859886798 1 1 1 + 29 0.819098576385257 0.323297663210577 0.253863747717290 1 1 1 + 29 0.659810963275790 0.507254746003639 0.238131570102122 1 1 1 + 29 0.662420792686167 0.346235500820719 0.513556596063980 1 1 1 + 29 0.836806614943530 0.495630722955321 0.478685056683599 1 1 1 + 29 0.835010138027615 0.340619888024298 0.756935622467799 1 1 1 + 29 0.668288975395666 0.511333712619910 0.740433648715538 1 1 1 + 29 0.674938416948593 0.665054448310751 0.989443742644887 1 1 1 + 29 0.831143875128937 0.842454815533028 0.016428260036172 1 1 1 + 29 0.828406422005380 0.673863196206238 0.240722062546937 1 1 1 + 29 0.664414441249725 0.838592825649243 0.266139752646466 1 1 1 + 29 0.673112916659998 0.660714170684578 0.494737414035070 1 1 1 + 29 0.834987185461034 0.821975789672931 0.496995333895979 1 1 1 + 29 0.832914537260974 0.673147454443444 0.764411222971112 1 1 1 + 29 0.664417662209038 0.831965590339692 0.755312306477126 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001694403928466 -0.001387028843453 -0.000750806812621 1 1 1 + 29 0.156222883495573 0.172626470081284 -0.013842127620318 1 1 1 + 29 0.158734535680199 -0.012279176042182 0.243198747649010 1 1 1 + 29 0.007607633836432 0.167148752959464 0.261552128847622 1 1 1 + 29 -0.019517828206061 -0.001047280400884 0.481637951961040 1 1 1 + 29 0.164080505377042 0.155861524704886 0.501305410563206 1 1 1 + 29 0.174644100542872 -0.007961894504910 0.737798959549422 1 1 1 + 29 0.002966269587906 0.161609276497161 0.733448760955673 1 1 1 + 29 -0.003897265556464 0.317114767428903 0.015977047583494 1 1 1 + 29 0.151388651110894 0.485243573964542 0.020564216260171 1 1 1 + 29 0.169619939566704 0.335288553281840 0.282716510553339 1 1 1 + 29 0.005777648055562 0.510362705306810 0.262822420948208 1 1 1 + 29 0.000402843295773 0.333387272096006 0.504551674572740 1 1 1 + 29 0.162634131555088 0.499656182713925 0.527650247910999 1 1 1 + 29 0.186443962817852 0.332445909042700 0.738941582659356 1 1 1 + 29 -0.009258508973996 0.489406210230672 0.761962390564104 1 1 1 + 29 -0.005426570046958 0.678856712199274 -0.004807332886327 1 1 1 + 29 0.162684385051618 0.827930240116547 -0.004238897785310 1 1 1 + 29 0.174441183279039 0.667786182748408 0.275136389456252 1 1 1 + 29 -0.002684303498834 0.825288848034438 0.264848479982282 1 1 1 + 29 -0.002049435608214 0.659877475850811 0.519886805088880 1 1 1 + 29 0.180914786714288 0.830125834328405 0.504495794908030 1 1 1 + 29 0.155385776219521 0.654281030556928 0.769242746137442 1 1 1 + 29 -0.000827142818773 0.849031866762617 0.728159077689373 1 1 1 + 29 0.335871185726338 0.011715741050430 0.015699717623998 1 1 1 + 29 0.506569951742231 0.159265656011636 -0.027121403933310 1 1 1 + 29 0.506370390950506 -0.000200976247956 0.239367421870183 1 1 1 + 29 0.325445554755770 0.164596768790687 0.270977750091561 1 1 1 + 29 0.343951025523493 0.008816217540086 0.494954140791568 1 1 1 + 29 0.511186153851085 0.175460962789674 0.493942280354056 1 1 1 + 29 0.513619298014641 -0.005132918027186 0.722566617404352 1 1 1 + 29 0.342886178313466 0.157343811005544 0.744811113981123 1 1 1 + 29 0.327621257078113 0.316858228925555 0.018514881232945 1 1 1 + 29 0.501409237689035 0.493825450533695 0.016047426163761 1 1 1 + 29 0.505565164642051 0.328719114370734 0.224995119152698 1 1 1 + 29 0.331610851430609 0.502845471990641 0.258480477880839 1 1 1 + 29 0.346036623675874 0.337505675934798 0.498839036112500 1 1 1 + 29 0.493773297509603 0.491237230628220 0.507106792591351 1 1 1 + 29 0.502938468551396 0.337685965120648 0.772913013999594 1 1 1 + 29 0.334804626782612 0.494654889899796 0.790880252228814 1 1 1 + 29 0.338679893966379 0.676100456123524 0.027829043548616 1 1 1 + 29 0.506873796002320 0.830054939066597 0.016617999842431 1 1 1 + 29 0.497200297230970 0.667214146723685 0.271623953418767 1 1 1 + 29 0.333692418553075 0.842390626781280 0.263976641390323 1 1 1 + 29 0.338880915023630 0.654589355129327 0.529808826220586 1 1 1 + 29 0.500149508910790 0.836210963559936 0.500158984804268 1 1 1 + 29 0.495160897877118 0.660408012759914 0.772280553005771 1 1 1 + 29 0.348191201164063 0.834082175696496 0.766159689755449 1 1 1 + 29 0.661370601030987 0.002374668882243 -0.019069296035546 1 1 1 + 29 0.837513385431094 0.157514588025137 0.002220197627863 1 1 1 + 29 0.819714715386856 0.008133697245913 0.233484579714707 1 1 1 + 29 0.652971814756186 0.164769953033230 0.240584879179360 1 1 1 + 29 0.676723949489602 0.007889778444367 0.489745970045554 1 1 1 + 29 0.824868864333915 0.175155529838101 0.502674262964657 1 1 1 + 29 0.822674490999586 -0.007579416874654 0.741290423397049 1 1 1 + 29 0.677305903093217 0.180627967298506 0.755213680794436 1 1 1 + 29 0.679402833259047 0.332521046691411 -0.004022579417316 1 1 1 + 29 0.847356752234273 0.499489128694486 0.020164859886798 1 1 1 + 29 0.819098576385258 0.323297663210577 0.253863747717290 1 1 1 + 29 0.659810963275790 0.507254746003639 0.238131570102122 1 1 1 + 29 0.662420792686167 0.346235500820720 0.513556596063980 1 1 1 + 29 0.836806614943530 0.495630722955320 0.478685056683600 1 1 1 + 29 0.835010138027616 0.340619888024299 0.756935622467800 1 1 1 + 29 0.668288975395666 0.511333712619910 0.740433648715537 1 1 1 + 29 0.674938416948593 0.665054448310752 -0.010556257355112 1 1 1 + 29 0.831143875128937 0.842454815533027 0.016428260036172 1 1 1 + 29 0.828406422005380 0.673863196206237 0.240722062546937 1 1 1 + 29 0.664414441249725 0.838592825649243 0.266139752646466 1 1 1 + 29 0.673112916659999 0.660714170684578 0.494737414035070 1 1 1 + 29 0.834987185461034 0.821975789672931 0.496995333895978 1 1 1 + 29 0.832914537260974 0.673147454443444 0.764411222971112 1 1 1 + 29 0.664417662209037 0.831965590339691 0.755312306477126 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.219280949765508 0.054399951678855 0.154362572602044 + 29 -0.691969651678483 0.898138436535395 -0.339983284756438 + 29 -0.254648982811555 -0.639502788455922 -0.400686179013926 + 29 0.619512335237984 0.197637005506822 0.304822022775136 + 29 -0.547387508481347 -0.282943271233123 -0.239516384050180 + 29 -0.164842489219389 -0.124902309378752 -0.284445596503133 + 29 0.052997724990227 -0.414978831555495 -0.700612850168490 + 29 0.552883241501393 0.063784824441979 -0.502186949538327 + 29 0.178270865869797 -0.901373559478424 0.336459637260113 + 29 -0.734617848348214 -0.412566072068067 0.565762748751325 + 29 0.144067135039079 0.020741663375589 0.699533441337834 + 29 0.079998780308875 0.348936382091987 0.041056877922675 + 29 0.179563543675754 0.056895394779157 -0.013693723521795 + 29 -0.500535225636984 -0.102766230964237 0.617363789181509 + 29 0.949006163902063 0.535180425278152 -0.466317009512974 + 29 -0.559726419307767 -0.467648021407289 0.061299191524760 + 29 -0.145578243565537 0.481733709136348 -0.424781455015810 + 29 -0.323147733838693 -0.368005885943267 -0.102617640443406 + 29 0.295321919248873 0.040648197487451 0.485119942950861 + 29 -0.453803235202507 -0.073202574333937 0.396896708593533 + 29 -0.084705041322505 -0.392241804130381 0.224420870482209 + 29 0.456955601977172 -0.024244217440147 -0.520246597872222 + 29 -0.806704310150604 -0.463013640398975 0.054227656290579 + 29 -0.218775396138383 0.877539503954202 -0.808011961453567 + 29 0.405455693654637 0.603092054810979 0.543031508979572 + 29 0.318893060607103 -0.341670311350526 -0.804741883546077 + 29 0.411715946953927 -0.288584781328161 -0.604643861390829 + 29 -0.467178812352084 -0.139738983608313 0.728766371769025 + 29 0.303765086611974 0.737673532339405 -0.199967250781113 + 29 0.336830056099266 0.160533815035134 -0.488314642884725 + 29 0.412949022215319 -0.722318789178149 -0.772939724879199 + 29 0.387137557562467 -0.513499859240159 0.018187548492978 + 29 -0.092692619386044 -0.492183662143339 0.354598484218348 + 29 0.138155621412757 -0.786924831795870 0.402254585047564 + 29 0.301847012877809 0.030622605495313 -0.992223985213273 + 29 0.043699982983860 0.359809513726989 0.221841443299941 + 29 0.309584390791648 0.486780776246360 -0.301856611266371 + 29 -0.619400504849010 -0.714015476152142 0.010398046753645 + 29 0.210050822050397 0.105351265457456 0.638441348896079 + 29 0.304353051522400 -0.421384316238455 0.438640817584532 + 29 0.490215944084031 0.549014776671786 0.597908865761481 + 29 0.132917761784288 -0.103982101643963 0.295764164104442 + 29 -0.119355563319806 -0.032902038409582 0.330840787483954 + 29 -0.276870455935624 0.375949273112456 0.596129710254873 + 29 0.467671635163567 -0.509371810741678 0.191142001399157 + 29 -0.136076378576312 0.537223048749824 -0.074053168100607 + 29 -0.492836235959684 -0.186428621668194 0.353445130570856 + 29 0.675675986534235 -0.135113925149009 0.159933720395771 + 29 -0.305071205197171 0.219308015156804 -0.498254784304757 + 29 0.134758139310651 -0.492770119445025 0.516469802922923 + 29 -0.757275947048988 0.170959593293466 -0.724673848021043 + 29 -0.966429039973588 -0.215097597043278 0.236998868909925 + 29 0.557600591144758 0.369878430548187 -0.329723720897681 + 29 -0.458370207467626 0.126449709171182 0.144892740665278 + 29 -0.632206843887685 -0.593345801317956 -0.276387582878763 + 29 0.448818801858375 0.818428243110541 0.500861731286098 + 29 0.470612556888583 -0.511177669814068 -0.207104656795313 + 29 0.636901230630074 0.124948415971264 0.230407952080439 + 29 -0.686948431304471 -0.358779466370289 0.054054927817430 + 29 -0.652063013358720 0.555557355736016 -0.615490784294565 + 29 -0.187553366993826 0.374916701747534 0.566947859539867 + 29 0.358900733438579 -0.251284301561188 -0.644870860263355 + 29 -0.064358706634116 0.344428793811619 0.261667839731566 + 29 -0.175451987791269 0.666297006756426 -0.662624687475500 + 29 0.601723073258281 -0.091567961297067 -0.746862663872034 + 29 0.142076954323282 0.243796930098812 0.773853937258748 + 29 -0.233142221723855 0.610763023180437 -0.368644231574389 + 29 -0.179226355528233 0.486850002211805 0.535568172071911 + 29 0.483496305505308 -0.332730747871645 -0.357844283416974 + 29 0.576394380012333 -0.512396170141871 -0.266596438870574 + 29 -0.365713899856220 0.226796835031640 0.562764603190242 + 29 -0.027293824112681 0.562709860938374 0.534547997525653 + Velocity (bohr/fs) + 29 0.000773811672149 -0.000127612153964 -0.002019569856679 + 29 -0.001062414581669 -0.002335381872624 -0.000806808318662 + 29 0.000185453029454 -0.001356958315316 -0.000810856735007 + 29 -0.000716494597638 0.001272229150365 0.000026313212118 + 29 -0.003287907690415 -0.000369135703282 -0.000877473012231 + 29 0.001024604218252 -0.001951296017764 0.001860171920595 + 29 0.000750280572506 -0.000695442351086 0.000863349450089 + 29 -0.001458310510642 -0.002346126591302 -0.000387181831071 + 29 -0.000906340742122 -0.001712346350526 0.002378652369759 + 29 -0.000951092396440 -0.001797671707909 0.001051265154378 + 29 -0.001726118773370 0.000442944475772 0.003263543117122 + 29 0.000485375224432 0.000789573948596 0.001993566009418 + 29 -0.000662945356360 -0.000657667229838 -0.001055488129492 + 29 0.000924115480969 0.001257220060560 0.003060337497741 + 29 0.002134339450253 -0.001920738588784 -0.000117190984118 + 29 0.000350583921286 -0.000000630238774 0.002453292821016 + 29 -0.001108329906966 0.000773360423565 0.001068808799246 + 29 0.000708794139671 0.000706042307142 0.000120420573314 + 29 0.000885661848130 0.000619214815308 0.002322664494564 + 29 0.001518649734149 -0.002017483894368 0.001081767027787 + 29 0.000483174202156 -0.000599782476604 0.002645572692887 + 29 0.001263464940854 -0.001486482471058 0.002886844626220 + 29 0.000575909301556 -0.002150387225627 0.002264613765439 + 29 0.000898325316531 0.001886573127303 -0.000987559405535 + 29 -0.001150690237071 0.000112745019359 0.001301691681393 + 29 -0.000538723181022 0.000155668097913 -0.001568814039251 + 29 -0.000661578716183 0.002896618038875 0.000850069512419 + 29 0.000515467780634 -0.001511777688863 0.001534648755766 + 29 0.002046357288856 0.001341461671862 -0.000944943193680 + 29 0.000515094614075 0.001223786702468 0.000852021731016 + 29 0.001642599118966 0.001377964017980 -0.002205858885396 + 29 0.001643728459870 0.000199214286958 -0.002016260937392 + 29 0.000168128524638 -0.001650883465203 0.001040600550569 + 29 -0.000273254928528 0.000826627287458 0.001134770678232 + 29 -0.000085461603504 -0.001308679643321 -0.000865416482919 + 29 -0.000308835565168 -0.000287379536164 -0.000104089826380 + 29 0.002356046933931 -0.001772503317515 0.001731164963714 + 29 0.000971952500254 0.001275233103181 -0.000281404592237 + 29 -0.000985604816467 -0.000446066955996 0.003307839203759 + 29 -0.001893663458112 -0.000228427147128 0.006404719902165 + 29 -0.001369912182746 0.000206314689542 0.002594596687172 + 29 0.000830383429905 -0.000929599435635 0.000546621277585 + 29 0.000936482648321 -0.000283561243579 0.003070855297298 + 29 -0.000001195764657 0.001106848769519 -0.000660245492663 + 29 -0.000801343570717 -0.001092626498114 0.004789690322880 + 29 0.001758000545485 -0.001890871931594 0.001431029462571 + 29 0.001528880305697 0.000110450055562 0.002276223980677 + 29 0.001296462610042 0.000156636114579 0.002650271457692 + 29 0.000787296316671 -0.000198829144830 -0.000872564217451 + 29 0.001246959322727 -0.001343615590965 -0.002215213207135 + 29 -0.001833117390929 0.001134433108851 0.000207674435700 + 29 -0.000003838583955 -0.000299897268489 -0.001920638732108 + 29 0.000881957043788 0.000560475712156 -0.000624332128780 + 29 -0.001308352101779 0.002617947981372 0.000089611090495 + 29 0.000443040728137 0.001018384730818 -0.000373098001057 + 29 0.002362795584607 0.000717414962048 -0.001968121698924 + 29 0.001441511516957 0.002627426399414 -0.000955322352205 + 29 0.000914621171443 0.000147849042850 0.002814377951028 + 29 -0.000655109747256 -0.000885550333001 0.002221391312387 + 29 0.000811184763200 0.000016809577921 0.000377297507464 + 29 0.001153806643746 0.001823103566377 -0.000700230653840 + 29 -0.000791184349020 -0.000688727547244 -0.002308353584737 + 29 -0.000926303344717 -0.000415537039082 0.000329520762928 + 29 0.001763160740221 0.000740520634958 0.001621886865345 + 29 -0.000595761396596 -0.000083790039418 0.001140718470265 + 29 -0.001555333820178 0.002048625740805 0.000016171527793 + 29 -0.000585642064562 -0.001008994310200 -0.000815704042218 + 29 0.001567050007389 -0.001206104316415 0.001027973017718 + 29 -0.001187567399501 0.000374219957665 0.000246105341639 + 29 -0.002777011604497 -0.000258762480889 0.000139901058260 + 29 0.001375248806382 0.000397132966889 0.000409188531657 + 29 -0.001079316131670 -0.003565551380301 -0.001969943623431 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459054E+06 + 29 0.1661597732E+03 -0.1678738712E+04 0.1899759354E+02 + 29 0.1662317736E+03 -0.1678737463E+04 0.1899913215E+02 + 29 0.1661786726E+03 -0.1678611267E+04 0.1899957390E+02 + 29 0.1661977438E+03 -0.1678359247E+04 0.1900213216E+02 + 29 0.1662207763E+03 -0.1678466473E+04 0.1900056667E+02 + 29 0.1662464867E+03 -0.1678183173E+04 0.1900360086E+02 + 29 0.1661690676E+03 -0.1678644667E+04 0.1900233476E+02 + 29 0.1661789362E+03 -0.1678982654E+04 0.1899347313E+02 + 29 0.1662599921E+03 -0.1678580175E+04 0.1899946709E+02 + 29 0.1661843874E+03 -0.1679089736E+04 0.1899460871E+02 + 29 0.1662066945E+03 -0.1678299057E+04 0.1900206381E+02 + 29 0.1662547432E+03 -0.1678516137E+04 0.1900120760E+02 + 29 0.1661740365E+03 -0.1678373185E+04 0.1900040733E+02 + 29 0.1662550981E+03 -0.1678231652E+04 0.1900289315E+02 + 29 0.1662446146E+03 -0.1678751251E+04 0.1899733417E+02 + 29 0.1662350655E+03 -0.1678354434E+04 0.1900224617E+02 + 29 0.1662449079E+03 -0.1678477964E+04 0.1900078121E+02 + 29 0.1661355330E+03 -0.1678647845E+04 0.1900213514E+02 + 29 0.1661879194E+03 -0.1678717194E+04 0.1899707538E+02 + 29 0.1662175935E+03 -0.1678563400E+04 0.1899701962E+02 + 29 0.1662019687E+03 -0.1678461140E+04 0.1899928827E+02 + 29 0.1662323660E+03 -0.1678836073E+04 0.1899646568E+02 + 29 0.1661998874E+03 -0.1678789953E+04 0.1899907506E+02 + 29 0.1662002896E+03 -0.1678513043E+04 0.1900030430E+02 + 29 0.1661738149E+03 -0.1679091835E+04 0.1899296885E+02 + 29 0.1662662003E+03 -0.1678117550E+04 0.1900432616E+02 + 29 0.1662350546E+03 -0.1678228232E+04 0.1900004161E+02 + 29 0.1662646565E+03 -0.1678602785E+04 0.1899863366E+02 + 29 0.1662700598E+03 -0.1678014649E+04 0.1900629760E+02 + 29 0.1661620245E+03 -0.1678648158E+04 0.1899626930E+02 + 29 0.1662687670E+03 -0.1678263546E+04 0.1900164821E+02 + 29 0.1661560035E+03 -0.1678503774E+04 0.1900080440E+02 + 29 0.1661586665E+03 -0.1678543220E+04 0.1900099173E+02 + 29 0.1662916543E+03 -0.1678170274E+04 0.1900655507E+02 + 29 0.1662330750E+03 -0.1678492528E+04 0.1899746760E+02 + 29 0.1661771258E+03 -0.1678599945E+04 0.1899718125E+02 + 29 0.1662784298E+03 -0.1678549718E+04 0.1899799728E+02 + 29 0.1662814395E+03 -0.1678434026E+04 0.1900166910E+02 + 29 0.1661929997E+03 -0.1678478189E+04 0.1899712136E+02 + 29 0.1661949109E+03 -0.1678477107E+04 0.1900026227E+02 + 29 0.1661927977E+03 -0.1678504889E+04 0.1900273675E+02 + 29 0.1661944538E+03 -0.1678501946E+04 0.1899860159E+02 + 29 0.1661905384E+03 -0.1678487920E+04 0.1899820183E+02 + 29 0.1662493652E+03 -0.1678305996E+04 0.1900195147E+02 + 29 0.1661934874E+03 -0.1678680300E+04 0.1899798421E+02 + 29 0.1662202387E+03 -0.1678436745E+04 0.1900062108E+02 + 29 0.1661974235E+03 -0.1678404679E+04 0.1900120256E+02 + 29 0.1661529817E+03 -0.1678891409E+04 0.1899557265E+02 + 29 0.1662481679E+03 -0.1678022037E+04 0.1900299609E+02 + 29 0.1662350765E+03 -0.1678428544E+04 0.1899933512E+02 + 29 0.1663081773E+03 -0.1678331330E+04 0.1899972297E+02 + 29 0.1662926502E+03 -0.1678068280E+04 0.1900364360E+02 + 29 0.1662627555E+03 -0.1678275345E+04 0.1899991281E+02 + 29 0.1661855822E+03 -0.1678418320E+04 0.1900032335E+02 + 29 0.1661802533E+03 -0.1678421446E+04 0.1900020770E+02 + 29 0.1662521317E+03 -0.1678110193E+04 0.1900308100E+02 + 29 0.1662399328E+03 -0.1678215734E+04 0.1900111486E+02 + 29 0.1661580774E+03 -0.1678504007E+04 0.1899924538E+02 + 29 0.1662010254E+03 -0.1678701267E+04 0.1899826077E+02 + 29 0.1661776152E+03 -0.1678404378E+04 0.1900211534E+02 + 29 0.1662061236E+03 -0.1678426400E+04 0.1899946960E+02 + 29 0.1661870923E+03 -0.1678634663E+04 0.1899685727E+02 + 29 0.1662225551E+03 -0.1678222574E+04 0.1900484825E+02 + 29 0.1662150552E+03 -0.1678659402E+04 0.1899732062E+02 + 29 0.1662410689E+03 -0.1678362547E+04 0.1900057392E+02 + 29 0.1662238752E+03 -0.1678465019E+04 0.1899817134E+02 + 29 0.1662351513E+03 -0.1678002204E+04 0.1900522597E+02 + 29 0.1662072402E+03 -0.1678336341E+04 0.1899947135E+02 + 29 0.1661815510E+03 -0.1678555641E+04 0.1899870042E+02 + 29 0.1662363182E+03 -0.1678084743E+04 0.1900419983E+02 + 29 0.1662404462E+03 -0.1678590095E+04 0.1899825888E+02 + 29 0.1661853887E+03 -0.1678452915E+04 0.1899901945E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6000000000E+02, Etot,Ep,Ek (eV) = -0.3576779433E+06 -0.3576783601E+06 0.4167831234E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6000000000E+02 0.44783E+02 0.30000E+03 0.30736E+03 0.10000E+03 0.18442E+05 + TOTAL MOMENTUM + 0.70345E+00 -0.65362E+00 0.29681E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1816800174E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725000E+03 -0.185871E+01 0.293773E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.185872E+01 0.725330E+03 -0.335692E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.293756E+00 -0.335686E+00 0.726239E+03 + Pressure Internal(Hartree/bohr^3) + -0.4618900110E-02 0.1184167209E-04 -0.1871543657E-05 + 0.1184167209E-04 -0.4621003773E-02 0.2138638598E-05 + -0.1871543657E-05 0.2138638598E-05 -0.4626792811E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998344280763841 0.998606464074004 0.999102129432858 1 1 1 + 29 0.156176710321613 0.172508067166198 0.986103331312543 1 1 1 + 29 0.158745219193944 0.987660142473895 0.243144551323289 1 1 1 + 29 0.007568904182648 0.167208454239951 0.261550828666089 1 1 1 + 29 0.980328137655725 0.998936973866327 0.481577268637308 1 1 1 + 29 0.164130850722966 0.155768711715763 0.501442358331091 1 1 1 + 29 0.174679752734901 0.992007615777633 0.737868480358621 1 1 1 + 29 0.002892389406168 0.161496188289104 0.733426140867423 1 1 1 + 29 0.996057973336321 0.317038853008964 0.016144826892922 1 1 1 + 29 0.151348120780865 0.485160147037464 0.020633995988044 1 1 1 + 29 0.169536058213198 0.335309675031694 0.282944212242441 1 1 1 + 29 0.005800392897579 0.510398175994355 0.262965563524634 1 1 1 + 29 0.000369759079359 0.333355298516288 0.504475803806852 1 1 1 + 29 0.162681998094785 0.499717262637663 0.527864176426645 1 1 1 + 29 0.186539805150248 0.332349950426489 0.738938030816969 1 1 1 + 29 0.990762234746255 0.489409447963510 0.762138429632446 1 1 1 + 29 0.994521234025687 0.678890476434490 0.995274093401433 1 1 1 + 29 0.162720673951579 0.827966710370490 0.995770850342405 1 1 1 + 29 0.174481642014283 0.667815628498143 0.275298578332737 1 1 1 + 29 0.997391781310496 0.825192495940979 0.264922226489190 1 1 1 + 29 0.997974354532191 0.659851420075424 0.520074981921828 1 1 1 + 29 0.180972255050838 0.830054634601664 0.504709153465941 1 1 1 + 29 0.155419064202215 0.654181021551139 0.769405271013901 1 1 1 + 29 0.999217516502516 0.849116312732252 0.728096425240656 1 1 1 + 29 0.335813105285721 0.011716939681466 0.015787770881795 1 1 1 + 29 0.506541858038847 0.159275517605807 0.972774048454688 1 1 1 + 29 0.506335750034832 0.999940113146504 0.239434980315053 1 1 1 + 29 0.325473568160739 0.164525161681465 0.271080633574697 1 1 1 + 29 0.344047152685188 0.008875468966235 0.494888183827346 1 1 1 + 29 0.511208530809430 0.175518597528840 0.494008760006031 1 1 1 + 29 0.513695276904566 0.994938288590590 0.722415857641513 1 1 1 + 29 0.342962391799666 0.157356964113510 0.744665715944968 1 1 1 + 29 0.327629977031493 0.316782405989859 0.018586106385317 1 1 1 + 29 0.501395152693944 0.493870637792185 0.016124933733296 1 1 1 + 29 0.505558952100251 0.328656067914307 0.224943194162118 1 1 1 + 29 0.331595718203990 0.502829159894024 0.258470656133636 1 1 1 + 29 0.346147579022429 0.337417172629373 0.498966875543550 1 1 1 + 29 0.493824291452916 0.491303446894029 0.507086417357562 1 1 1 + 29 0.502889679726391 0.337663812298352 0.773144546191628 1 1 1 + 29 0.334711581155384 0.494646867326656 0.791336910403810 1 1 1 + 29 0.338610695902351 0.676106525130990 0.028009634201649 1 1 1 + 29 0.506912735608190 0.830011033685114 0.016654266233628 1 1 1 + 29 0.497246093805832 0.667200762276378 0.271841642803107 1 1 1 + 29 0.333694295952641 0.842441141730078 0.263922842968083 1 1 1 + 29 0.338839172676995 0.654540455397649 0.530151767283134 1 1 1 + 29 0.500234865134646 0.836116424630586 0.500262821145578 1 1 1 + 29 0.495237746645945 0.660414618489445 0.772440777566099 1 1 1 + 29 0.348248725338449 0.834090640321318 0.766348880953044 1 1 1 + 29 0.661410532664130 0.002363590120863 0.980873086315032 1 1 1 + 29 0.837572312860625 0.157453521764377 0.002055248313986 1 1 1 + 29 0.819631995520409 0.008186969074334 0.233507132232457 1 1 1 + 29 0.652978384003433 0.164757057467901 0.240444074050222 1 1 1 + 29 0.676762397508152 0.007914103297832 0.489704463033755 1 1 1 + 29 0.824809250755858 0.175280339376211 0.502679197792853 1 1 1 + 29 0.822700180269206 0.992473624303642 0.741266450722349 1 1 1 + 29 0.677416209466501 0.180656692604446 0.755066690161995 1 1 1 + 29 0.679468754549293 0.332650767140530 0.995910790946462 1 1 1 + 29 0.847396214361946 0.499495354080313 0.020365131004905 1 1 1 + 29 0.819071923683761 0.323257653279916 0.254023161603054 1 1 1 + 29 0.659854466672354 0.507251670751765 0.238165194079814 1 1 1 + 29 0.662477500019086 0.346320411884032 0.513500223874733 1 1 1 + 29 0.836766120469263 0.495599411708693 0.478525572996149 1 1 1 + 29 0.834966114004378 0.340597530299202 0.756956611085797 1 1 1 + 29 0.668374854533767 0.511364610392843 0.740557399788834 1 1 1 + 29 0.674905608263570 0.665051065264927 0.989533723859415 1 1 1 + 29 0.831068207427788 0.842551470674011 0.016421312975101 1 1 1 + 29 0.828379933330044 0.673810484167716 0.240667181256465 1 1 1 + 29 0.664490931075038 0.838531515866979 0.266208171423754 1 1 1 + 29 0.673052520310208 0.660734462942090 0.494758889088736 1 1 1 + 29 0.834849827367917 0.821966946640616 0.497008203833550 1 1 1 + 29 0.832983121509253 0.673164936743130 0.764434792953217 1 1 1 + 29 0.664366032705429 0.831790468423393 0.755164831526303 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001655719236159 -0.001393535925996 -0.000897870567142 1 1 1 + 29 0.156176710321613 0.172508067166198 -0.013896668687457 1 1 1 + 29 0.158745219193943 -0.012339857526106 0.243144551323290 1 1 1 + 29 0.007568904182648 0.167208454239951 0.261550828666089 1 1 1 + 29 -0.019671862344277 -0.001063026133673 0.481577268637307 1 1 1 + 29 0.164130850722965 0.155768711715762 0.501442358331090 1 1 1 + 29 0.174679752734901 -0.007992384222366 0.737868480358621 1 1 1 + 29 0.002892389406168 0.161496188289105 0.733426140867424 1 1 1 + 29 -0.003942026663679 0.317038853008964 0.016144826892923 1 1 1 + 29 0.151348120780866 0.485160147037464 0.020633995988044 1 1 1 + 29 0.169536058213198 0.335309675031694 0.282944212242441 1 1 1 + 29 0.005800392897579 0.510398175994356 0.262965563524634 1 1 1 + 29 0.000369759079359 0.333355298516288 0.504475803806852 1 1 1 + 29 0.162681998094785 0.499717262637663 0.527864176426646 1 1 1 + 29 0.186539805150249 0.332349950426491 0.738938030816969 1 1 1 + 29 -0.009237765253745 0.489409447963509 0.762138429632446 1 1 1 + 29 -0.005478765974312 0.678890476434490 -0.004725906598566 1 1 1 + 29 0.162720673951579 0.827966710370490 -0.004229149657596 1 1 1 + 29 0.174481642014282 0.667815628498143 0.275298578332737 1 1 1 + 29 -0.002608218689505 0.825192495940979 0.264922226489189 1 1 1 + 29 -0.002025645467808 0.659851420075426 0.520074981921827 1 1 1 + 29 0.180972255050838 0.830054634601665 0.504709153465940 1 1 1 + 29 0.155419064202214 0.654181021551138 0.769405271013901 1 1 1 + 29 -0.000782483497485 0.849116312732252 0.728096425240657 1 1 1 + 29 0.335813105285721 0.011716939681465 0.015787770881795 1 1 1 + 29 0.506541858038847 0.159275517605807 -0.027225951545311 1 1 1 + 29 0.506335750034832 -0.000059886853496 0.239434980315054 1 1 1 + 29 0.325473568160739 0.164525161681464 0.271080633574697 1 1 1 + 29 0.344047152685188 0.008875468966236 0.494888183827345 1 1 1 + 29 0.511208530809430 0.175518597528840 0.494008760006032 1 1 1 + 29 0.513695276904566 -0.005061711409410 0.722415857641513 1 1 1 + 29 0.342962391799665 0.157356964113510 0.744665715944969 1 1 1 + 29 0.327629977031493 0.316782405989858 0.018586106385316 1 1 1 + 29 0.501395152693946 0.493870637792185 0.016124933733296 1 1 1 + 29 0.505558952100251 0.328656067914307 0.224943194162118 1 1 1 + 29 0.331595718203990 0.502829159894024 0.258470656133635 1 1 1 + 29 0.346147579022428 0.337417172629372 0.498966875543550 1 1 1 + 29 0.493824291452917 0.491303446894029 0.507086417357563 1 1 1 + 29 0.502889679726391 0.337663812298353 0.773144546191628 1 1 1 + 29 0.334711581155384 0.494646867326655 0.791336910403809 1 1 1 + 29 0.338610695902352 0.676106525130990 0.028009634201649 1 1 1 + 29 0.506912735608190 0.830011033685113 0.016654266233628 1 1 1 + 29 0.497246093805832 0.667200762276377 0.271841642803107 1 1 1 + 29 0.333694295952640 0.842441141730078 0.263922842968083 1 1 1 + 29 0.338839172676995 0.654540455397648 0.530151767283134 1 1 1 + 29 0.500234865134647 0.836116424630586 0.500262821145578 1 1 1 + 29 0.495237746645945 0.660414618489446 0.772440777566098 1 1 1 + 29 0.348248725338448 0.834090640321318 0.766348880953043 1 1 1 + 29 0.661410532664128 0.002363590120863 -0.019126913684967 1 1 1 + 29 0.837572312860625 0.157453521764376 0.002055248313986 1 1 1 + 29 0.819631995520410 0.008186969074335 0.233507132232457 1 1 1 + 29 0.652978384003433 0.164757057467901 0.240444074050222 1 1 1 + 29 0.676762397508153 0.007914103297832 0.489704463033755 1 1 1 + 29 0.824809250755859 0.175280339376211 0.502679197792854 1 1 1 + 29 0.822700180269206 -0.007526375696357 0.741266450722350 1 1 1 + 29 0.677416209466502 0.180656692604447 0.755066690161994 1 1 1 + 29 0.679468754549293 0.332650767140530 -0.004089209053538 1 1 1 + 29 0.847396214361947 0.499495354080313 0.020365131004906 1 1 1 + 29 0.819071923683762 0.323257653279916 0.254023161603055 1 1 1 + 29 0.659854466672354 0.507251670751765 0.238165194079815 1 1 1 + 29 0.662477500019086 0.346320411884033 0.513500223874734 1 1 1 + 29 0.836766120469263 0.495599411708693 0.478525572996149 1 1 1 + 29 0.834966114004378 0.340597530299203 0.756956611085798 1 1 1 + 29 0.668374854533767 0.511364610392843 0.740557399788834 1 1 1 + 29 0.674905608263570 0.665051065264927 -0.010466276140585 1 1 1 + 29 0.831068207427789 0.842551470674010 0.016421312975101 1 1 1 + 29 0.828379933330044 0.673810484167716 0.240667181256465 1 1 1 + 29 0.664490931075037 0.838531515866979 0.266208171423754 1 1 1 + 29 0.673052520310208 0.660734462942090 0.494758889088735 1 1 1 + 29 0.834849827367917 0.821966946640616 0.497008203833549 1 1 1 + 29 0.832983121509253 0.673164936743130 0.764434792953217 1 1 1 + 29 0.664366032705428 0.831790468423392 0.755164831526303 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.214982389088976 0.057418749459695 0.144041031202956 + 29 -0.694188730764653 0.890652736251057 -0.339668440852250 + 29 -0.246750198787929 -0.643756571324139 -0.409044499550911 + 29 0.613659950112475 0.210072089707425 0.298794873774010 + 29 -0.552699415280217 -0.285756347791800 -0.233050360643058 + 29 -0.157312750269322 -0.125690822221031 -0.276126790691513 + 29 0.047963614808556 -0.417844116266531 -0.698871460768981 + 29 0.550266748943292 0.057137564335139 -0.498738028689730 + 29 0.176121869575248 -0.906650383910559 0.343717727585690 + 29 -0.732751454347458 -0.410508979858283 0.560980529015543 + 29 0.129979024436640 0.023475894720782 0.703074352178199 + 29 0.075775794449075 0.347293444787575 0.042363668066985 + 29 0.178122432511451 0.051847692741791 -0.026917707983505 + 29 -0.496480699013013 -0.091104860478265 0.623186635732695 + 29 0.954249368192049 0.532318820782185 -0.465537780951651 + 29 -0.553457331025499 -0.460575430753406 0.067225302470238 + 29 -0.150570220330167 0.479691733660563 -0.421889661576063 + 29 -0.319871213129139 -0.362563610347123 -0.101510515439975 + 29 0.295151747521578 0.043613806980112 0.484204018796296 + 29 -0.446180966676281 -0.076144324647867 0.394382306399026 + 29 -0.081871292816144 -0.395992774974962 0.227073503384903 + 29 0.453135450662882 -0.029687689862913 -0.515006616990821 + 29 -0.803559163734576 -0.470426752282134 0.048420496097623 + 29 -0.213424940706621 0.883402781620157 -0.807323049166190 + 29 0.400673781124305 0.599342099752742 0.549099411075629 + 29 0.311511828556742 -0.333913709214247 -0.807762415275745 + 29 0.404642076152425 -0.272442348987399 -0.598183369538249 + 29 -0.461795696673959 -0.149911112977263 0.733723584241455 + 29 0.306254369472287 0.749583579294432 -0.206318408361790 + 29 0.325982422313406 0.159016707657316 -0.483171370442443 + 29 0.412048343411939 -0.716079054381057 -0.777619548239450 + 29 0.390485733872761 -0.507892280457422 0.009391161658340 + 29 -0.084491791488070 -0.487581216949925 0.350687081011164 + 29 0.133962110713163 -0.786216154320532 0.397058825533028 + 29 0.298709011460086 0.027634453398430 -0.991655286772184 + 29 0.043580051326790 0.361945927194014 0.212755920829436 + 29 0.312846510293659 0.475467037265979 -0.292574478220394 + 29 -0.615706018959962 -0.705514985816505 0.003554029153188 + 29 0.203620540814968 0.095881351486633 0.650048884532683 + 29 0.299651261078660 -0.425806378442299 0.448899871051188 + 29 0.482051737309025 0.547329930464932 0.601900770060310 + 29 0.131468709038965 -0.110356915054714 0.287604331034940 + 29 -0.108837502697716 -0.034574804967358 0.342247295234296 + 29 -0.280965613907165 0.377551307207058 0.587737808837569 + 29 0.461183183021234 -0.508176154056239 0.198859206475600 + 29 -0.126007941058806 0.530322258169524 -0.069046337511250 + 29 -0.484040574081647 -0.181382321066008 0.356969704890668 + 29 0.674122892241547 -0.136820293301451 0.163442730180498 + 29 -0.295868915735328 0.220078872784642 -0.494794277704757 + 29 0.141126982369089 -0.498314572942703 0.508272457324439 + 29 -0.763831721998200 0.171350353449822 -0.718661979868819 + 29 -0.964733045503366 -0.219195256779972 0.235768134030748 + 29 0.558664655298267 0.369768731049973 -0.329861239467387 + 29 -0.462382055927426 0.137091850731018 0.146301735598760 + 29 -0.625582185680755 -0.584860197946160 -0.275135187921414 + 29 0.462758887138509 0.818254324605623 0.488307529284284 + 29 0.472808852322192 -0.502346894739891 -0.212232392450450 + 29 0.635675505609332 0.128374276163270 0.236317688869969 + 29 -0.687080514403699 -0.357724526860705 0.070470091510875 + 29 -0.645508338369390 0.557053983873078 -0.614007770443709 + 29 -0.174606724493991 0.376121625126576 0.557922850871578 + 29 0.353878276304422 -0.257504514992166 -0.655162234972577 + 29 -0.077072441351241 0.335375357856134 0.262093321535527 + 29 -0.171968850203775 0.668885445962436 -0.657425114357401 + 29 0.594343963940171 -0.092114008880966 -0.745327318176657 + 29 0.134797708723721 0.251841487084907 0.771340885771314 + 29 -0.235708303869061 0.601583812341135 -0.374176924811650 + 29 -0.166353524539011 0.478433416016059 0.540175226146111 + 29 0.477079177266533 -0.325610680321836 -0.361360269795801 + 29 0.561132042781808 -0.509710929611999 -0.267177760560146 + 29 -0.359949543576686 0.226802289727241 0.558928380967097 + 29 -0.032609548997936 0.545744646231281 0.523653356646517 + Velocity (bohr/fs) + 29 0.000813365752234 -0.000139821302329 -0.002004705273965 + 29 -0.000836338866110 -0.002522388370759 -0.000687881555941 + 29 0.000251128644496 -0.001137112961446 -0.000673417639731 + 29 -0.000870663367775 0.001178612999004 -0.000059803906217 + 29 -0.003039404115842 -0.000278269556767 -0.000785838784378 + 29 0.001041215111805 -0.001860712486660 0.001886891939969 + 29 0.000714799220053 -0.000557998587080 0.001036890954005 + 29 -0.001573126841931 -0.002296931694032 -0.000234673224909 + 29 -0.000930853134120 -0.001408237361130 0.002215233484076 + 29 -0.000716676266142 -0.001630459429309 0.000862195306015 + 29 -0.001716101609852 0.000424173596011 0.002972940508903 + 29 0.000449627069844 0.000668789450340 0.001925432326342 + 29 -0.000694801494415 -0.000654462871989 -0.001019917792244 + 29 0.001039016056110 0.001249113525849 0.002798398003353 + 29 0.001804836379804 -0.002017445126525 0.000017919060360 + 29 0.000498121961146 0.000130672382682 0.002365788648414 + 29 -0.001035124045471 0.000615525714901 0.001158356309114 + 29 0.000779711203454 0.000789419989338 0.000145888883836 + 29 0.000777119857366 0.000589799067794 0.002119931811051 + 29 0.001603025888536 -0.001939349928172 0.000939282185886 + 29 0.000493080476338 -0.000471348335729 0.002506955224546 + 29 0.001099041232791 -0.001436848925267 0.002951689794669 + 29 0.000787385298457 -0.001957598071600 0.002186101221675 + 29 0.000934069057717 0.001584199841908 -0.000731185002893 + 29 -0.001232189835693 -0.000060509227092 0.001110440638975 + 29 -0.000612662085831 0.000246821506520 -0.001296414684306 + 29 -0.000758346509271 0.002894114079541 0.000996171768128 + 29 0.000632292531225 -0.001428090150883 0.001284432382159 + 29 0.001902251425653 0.001093201470310 -0.000860776941736 + 29 0.000406792896909 0.001144008309396 0.000965348694247 + 29 0.001479497056074 0.001542467143558 -0.001924218967003 + 29 0.001487294913793 0.000338047091053 -0.001963185294757 + 29 0.000188437852455 -0.001465657502012 0.000911441632057 + 29 -0.000304020604249 0.001025767918191 0.000989651680671 + 29 -0.000167987226285 -0.001279938149848 -0.000560367978042 + 29 -0.000312452965415 -0.000381341322750 -0.000162616409325 + 29 0.002201434307573 -0.001858512335376 0.001766319372962 + 29 0.001119176014185 0.001439970699586 -0.000275425887044 + 29 -0.001016261503786 -0.000461923489526 0.003032125264520 + 29 -0.001925579926504 -0.000102148353804 0.006098202066938 + 29 -0.001468714953411 0.000045421250723 0.002351580517662 + 29 0.000769524197443 -0.000873015062892 0.000448664958293 + 29 0.000942294020668 -0.000266004561656 0.002888878557336 + 29 0.000077736488529 0.000968998413137 -0.000809030271028 + 29 -0.000910073003780 -0.000917832063710 0.004599180934827 + 29 0.001745390611987 -0.001988428967600 0.001410830391606 + 29 0.001623842793239 0.000159350861238 0.002111422869674 + 29 0.001068915640854 0.000190671294378 0.002529641779213 + 29 0.000850043547489 -0.000255355961586 -0.000707453430896 + 29 0.001172701996643 -0.001165471486009 -0.002297550962325 + 29 -0.001566176082233 0.001053960687648 0.000405946469743 + 29 0.000269406976725 -0.000229997730582 -0.001933231157830 + 29 0.000699153547233 0.000440024358439 -0.000513400024920 + 29 -0.001141152069036 0.002506694558471 0.000045893255482 + 29 0.000608418573426 0.001156248325430 -0.000284549322200 + 29 0.002167096300344 0.000465655078897 -0.002052410535938 + 29 0.001267342365903 0.002696529081221 -0.000869016857134 + 29 0.000708786466443 0.000107841955341 0.002668836058955 + 29 -0.000442259356397 -0.000759186186790 0.002141005974764 + 29 0.000971786129906 -0.000141029449957 0.000540531840283 + 29 0.001172424637187 0.001665361257253 -0.000839541205274 + 29 -0.000869639827652 -0.000597303833523 -0.002059250913777 + 29 -0.000880123958616 -0.000499943851636 0.000246130015496 + 29 0.001762474698889 0.000530750987818 0.001762758374481 + 29 -0.000748093850462 -0.000055442906199 0.001319533952122 + 29 -0.001550542818107 0.001920633445330 -0.000202832626880 + 29 -0.000502780118283 -0.001151952028333 -0.000687591428267 + 29 0.001571645360226 -0.001308548202488 0.000846774619495 + 29 -0.001289869234354 0.000456758708691 0.000340872681407 + 29 -0.002859425656554 -0.000106886870262 0.000211442912496 + 29 0.001439021896332 0.000321755090725 0.000238977029905 + 29 -0.001040343865984 -0.003621570735560 -0.002063944643590 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 + 29 0.1661604791E+03 -0.1678736748E+04 0.1899759521E+02 + 29 0.1662313018E+03 -0.1678734566E+04 0.1899906320E+02 + 29 0.1661788020E+03 -0.1678611268E+04 0.1899955279E+02 + 29 0.1661976009E+03 -0.1678358683E+04 0.1900214333E+02 + 29 0.1662206679E+03 -0.1678465647E+04 0.1900054941E+02 + 29 0.1662456889E+03 -0.1678185215E+04 0.1900360856E+02 + 29 0.1661696758E+03 -0.1678641605E+04 0.1900236699E+02 + 29 0.1661789450E+03 -0.1678977709E+04 0.1899342353E+02 + 29 0.1662606959E+03 -0.1678586268E+04 0.1899948856E+02 + 29 0.1661848115E+03 -0.1679085811E+04 0.1899459618E+02 + 29 0.1662061354E+03 -0.1678303101E+04 0.1900205403E+02 + 29 0.1662552869E+03 -0.1678514694E+04 0.1900120279E+02 + 29 0.1661739494E+03 -0.1678376560E+04 0.1900041604E+02 + 29 0.1662556099E+03 -0.1678234489E+04 0.1900292025E+02 + 29 0.1662449857E+03 -0.1678758356E+04 0.1899731478E+02 + 29 0.1662339465E+03 -0.1678356331E+04 0.1900221358E+02 + 29 0.1662448249E+03 -0.1678481053E+04 0.1900078181E+02 + 29 0.1661358527E+03 -0.1678646154E+04 0.1900215991E+02 + 29 0.1661885774E+03 -0.1678716661E+04 0.1899707528E+02 + 29 0.1662167755E+03 -0.1678569411E+04 0.1899697743E+02 + 29 0.1662018908E+03 -0.1678463922E+04 0.1899928192E+02 + 29 0.1662322678E+03 -0.1678833753E+04 0.1899641475E+02 + 29 0.1662009178E+03 -0.1678789579E+04 0.1899916096E+02 + 29 0.1662007669E+03 -0.1678510556E+04 0.1900024789E+02 + 29 0.1661741566E+03 -0.1679089191E+04 0.1899297505E+02 + 29 0.1662662048E+03 -0.1678117071E+04 0.1900433596E+02 + 29 0.1662338690E+03 -0.1678234882E+04 0.1900001399E+02 + 29 0.1662657671E+03 -0.1678603485E+04 0.1899868111E+02 + 29 0.1662716124E+03 -0.1678016688E+04 0.1900636235E+02 + 29 0.1661624883E+03 -0.1678643268E+04 0.1899627078E+02 + 29 0.1662683479E+03 -0.1678257882E+04 0.1900160853E+02 + 29 0.1661570484E+03 -0.1678503744E+04 0.1900088612E+02 + 29 0.1661588037E+03 -0.1678546550E+04 0.1900101139E+02 + 29 0.1662921549E+03 -0.1678168895E+04 0.1900657709E+02 + 29 0.1662329377E+03 -0.1678493130E+04 0.1899741573E+02 + 29 0.1661765738E+03 -0.1678604912E+04 0.1899716587E+02 + 29 0.1662778949E+03 -0.1678552367E+04 0.1899799998E+02 + 29 0.1662801786E+03 -0.1678437974E+04 0.1900163718E+02 + 29 0.1661930657E+03 -0.1678480201E+04 0.1899706076E+02 + 29 0.1661956599E+03 -0.1678479205E+04 0.1900027227E+02 + 29 0.1661930514E+03 -0.1678508574E+04 0.1900277692E+02 + 29 0.1661938357E+03 -0.1678505302E+04 0.1899856993E+02 + 29 0.1661905391E+03 -0.1678478536E+04 0.1899815043E+02 + 29 0.1662489992E+03 -0.1678308695E+04 0.1900194420E+02 + 29 0.1661935434E+03 -0.1678682128E+04 0.1899796902E+02 + 29 0.1662199085E+03 -0.1678437069E+04 0.1900060801E+02 + 29 0.1661978381E+03 -0.1678402188E+04 0.1900120890E+02 + 29 0.1661529210E+03 -0.1678888420E+04 0.1899552286E+02 + 29 0.1662469684E+03 -0.1678026104E+04 0.1900301643E+02 + 29 0.1662353441E+03 -0.1678430489E+04 0.1899936724E+02 + 29 0.1663090420E+03 -0.1678332219E+04 0.1899975920E+02 + 29 0.1662928225E+03 -0.1678071803E+04 0.1900367644E+02 + 29 0.1662634914E+03 -0.1678278303E+04 0.1899992069E+02 + 29 0.1661878240E+03 -0.1678413530E+04 0.1900039366E+02 + 29 0.1661802220E+03 -0.1678418669E+04 0.1900020275E+02 + 29 0.1662523688E+03 -0.1678111149E+04 0.1900310356E+02 + 29 0.1662390665E+03 -0.1678219811E+04 0.1900109743E+02 + 29 0.1661586571E+03 -0.1678501694E+04 0.1899924197E+02 + 29 0.1662022472E+03 -0.1678699290E+04 0.1899828008E+02 + 29 0.1661780122E+03 -0.1678399980E+04 0.1900212609E+02 + 29 0.1662062483E+03 -0.1678426002E+04 0.1899946750E+02 + 29 0.1661879708E+03 -0.1678636788E+04 0.1899684720E+02 + 29 0.1662229310E+03 -0.1678220874E+04 0.1900488270E+02 + 29 0.1662145613E+03 -0.1678661826E+04 0.1899728962E+02 + 29 0.1662413962E+03 -0.1678358968E+04 0.1900057803E+02 + 29 0.1662233106E+03 -0.1678469025E+04 0.1899812042E+02 + 29 0.1662353991E+03 -0.1678002679E+04 0.1900525974E+02 + 29 0.1662074306E+03 -0.1678337517E+04 0.1899949930E+02 + 29 0.1661821898E+03 -0.1678548029E+04 0.1899874795E+02 + 29 0.1662356143E+03 -0.1678085959E+04 0.1900420260E+02 + 29 0.1662402554E+03 -0.1678591829E+04 0.1899825320E+02 + 29 0.1661844945E+03 -0.1678449307E+04 0.1899899783E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6100000000E+02, Etot,Ep,Ek (eV) = -0.3576779599E+06 -0.3576783598E+06 0.3998475967E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6100000000E+02 0.42963E+02 0.30000E+03 0.30303E+03 0.10000E+03 0.18485E+05 + TOTAL MOMENTUM + 0.69130E+00 -0.64197E+00 0.29145E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7597792975E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.724935E+03 -0.184560E+01 0.296473E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.184559E+01 0.725268E+03 -0.331160E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.296464E+00 -0.331138E+00 0.726164E+03 + Pressure Internal(Hartree/bohr^3) + -0.4618487285E-02 0.1175810295E-04 -0.1888769432E-05 + 0.1175810295E-04 -0.4620604012E-02 0.2109715817E-05 + -0.1888769432E-05 0.2109715817E-05 -0.4626313035E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998385042400992 0.998599313968228 0.998955475738818 1 1 1 + 29 0.156141193243785 0.172380093224409 0.986057088080790 1 1 1 + 29 0.158759064926695 0.987609755289488 0.243100082516769 1 1 1 + 29 0.007522590903934 0.167263875186292 0.261543366736315 1 1 1 + 29 0.980185294896824 0.998925539336332 0.481522815553846 1 1 1 + 29 0.164182207125097 0.155679777714880 0.501581866705421 1 1 1 + 29 0.174713919285766 0.991983602413955 0.737950878621717 1 1 1 + 29 0.002812612819078 0.161384921351144 0.733414378035768 1 1 1 + 29 0.996011812414218 0.316977216408294 0.016301610368537 1 1 1 + 29 0.151318649025610 0.485084317176764 0.020690539969064 1 1 1 + 29 0.169452317591589 0.335329984870475 0.283152088048116 1 1 1 + 29 0.005821565838216 0.510428029998517 0.263104523797747 1 1 1 + 29 0.000334977851129 0.333323346767451 0.504402242306775 1 1 1 + 29 0.162735618508134 0.499778191151621 0.528060252479889 1 1 1 + 29 0.186620252052129 0.332248853032231 0.738944208053102 1 1 1 + 29 0.990790145596628 0.489418973788933 0.762309011793006 1 1 1 + 29 0.994472323156104 0.678916834301296 0.995362382564645 1 1 1 + 29 0.162760544138697 0.828007347519190 0.995782476982987 1 1 1 + 29 0.174517089253747 0.667843791973932 0.275446989209120 1 1 1 + 29 0.997472273689869 0.825099420052124 0.264986098000603 1 1 1 + 29 0.997998726530239 0.659831436421356 0.520254109201747 1 1 1 + 29 0.181022136687690 0.829985488644086 0.504928258875027 1 1 1 + 29 0.155462684881658 0.654089820168593 0.769563040637320 1 1 1 + 29 0.999264093329163 0.849186605098013 0.728051948827956 1 1 1 + 29 0.335750830327340 0.011709830749957 0.015862412757040 1 1 1 + 29 0.506510109348100 0.159289764554036 0.972688653126798 1 1 1 + 29 0.506296318681722 0.000081709296675 0.239513375010459 1 1 1 + 29 0.325507314573678 0.164457278628590 0.271165937456076 1 1 1 + 29 0.344136829871734 0.008922997108731 0.494828024892942 1 1 1 + 29 0.511225887762208 0.175572704968150 0.494083717481562 1 1 1 + 29 0.513763809398636 0.995017744024332 0.722284692328980 1 1 1 + 29 0.343031451361168 0.157376830099960 0.744523479792038 1 1 1 + 29 0.327639662937553 0.316715069334119 0.018648420219527 1 1 1 + 29 0.501379542166422 0.493925643461357 0.016192424019748 1 1 1 + 29 0.505548756318381 0.328594095106448 0.224913017381977 1 1 1 + 29 0.331580332268519 0.502808224087985 0.258456652295373 1 1 1 + 29 0.346251651017265 0.337324143846813 0.499097826682022 1 1 1 + 29 0.493882614168314 0.491377881235029 0.507066438834686 1 1 1 + 29 0.502839204172457 0.337640846272660 0.773357262891429 1 1 1 + 29 0.334616543799256 0.494644912455151 0.791773724389125 1 1 1 + 29 0.338536435735259 0.676104892690517 0.028173583087023 1 1 1 + 29 0.506948960063197 0.829969666429881 0.016683735553571 1 1 1 + 29 0.497292336760551 0.667188164456809 0.272047214658254 1 1 1 + 29 0.333700011543881 0.842485274689632 0.263858107104959 1 1 1 + 29 0.338792022714739 0.654499704946345 0.530482670753841 1 1 1 + 29 0.500319991719062 0.836016741732387 0.500365691250526 1 1 1 + 29 0.495319508378219 0.660423577517818 0.772589906079348 1 1 1 + 29 0.348295608589546 0.834100799709653 0.766530317766866 1 1 1 + 29 0.661453629901509 0.002349726728239 0.980827052111287 1 1 1 + 29 0.837627930294737 0.157400749408996 0.001883574177345 1 1 1 + 29 0.819561737540570 0.008236643931088 0.233544056567935 1 1 1 + 29 0.652998129357425 0.164747487770304 0.240301633691591 1 1 1 + 29 0.676792240025442 0.007932758272389 0.489670749738924 1 1 1 + 29 0.824757401141630 0.175400373785854 0.502680986970465 1 1 1 + 29 0.822733918904315 0.992533520859870 0.741248732929132 1 1 1 + 29 0.677517576434726 0.180673450633291 0.754912973855694 1 1 1 + 29 0.679526622217288 0.332784432919798 0.995850097420846 1 1 1 + 29 0.847425983675323 0.499499662267470 0.020555881813086 1 1 1 + 29 0.819055378251530 0.323223508925435 0.254177435130812 1 1 1 + 29 0.659905883477222 0.507240970808269 0.238210765600361 1 1 1 + 29 0.662535310458442 0.346398166680140 0.513433591498681 1 1 1 + 29 0.836721671986357 0.495572380694149 0.478383347533533 1 1 1 + 29 0.834924171022257 0.340571055498662 0.756971683968262 1 1 1 + 29 0.668461126909552 0.511385554263995 0.740691917548820 1 1 1 + 29 0.674865346118716 0.665049032868338 0.989637072881876 1 1 1 + 29 0.830992424277671 0.842642415363790 0.016398542210601 1 1 1 + 29 0.828357312444506 0.673750678116914 0.240621320755819 1 1 1 + 29 0.664567953313317 0.838465011868885 0.266263817008432 1 1 1 + 29 0.672986927366904 0.660758785057330 0.494787356665325 1 1 1 + 29 0.834707888143501 0.821965349388856 0.497026313249194 1 1 1 + 29 0.833055095192458 0.673178882200111 0.764446236458830 1 1 1 + 29 0.664316045560808 0.831611849724202 0.755009909629789 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001614957599008 -0.001400686031772 -0.001044524261182 1 1 1 + 29 0.156141193243785 0.172380093224409 -0.013942911919210 1 1 1 + 29 0.158759064926694 -0.012390244710513 0.243100082516770 1 1 1 + 29 0.007522590903933 0.167263875186292 0.261543366736315 1 1 1 + 29 -0.019814705103177 -0.001074460663668 0.481522815553845 1 1 1 + 29 0.164182207125097 0.155679777714880 0.501581866705421 1 1 1 + 29 0.174713919285765 -0.008016397586045 0.737950878621718 1 1 1 + 29 0.002812612819078 0.161384921351144 0.733414378035769 1 1 1 + 29 -0.003988187585781 0.316977216408294 0.016301610368538 1 1 1 + 29 0.151318649025610 0.485084317176764 0.020690539969064 1 1 1 + 29 0.169452317591589 0.335329984870475 0.283152088048116 1 1 1 + 29 0.005821565838216 0.510428029998517 0.263104523797746 1 1 1 + 29 0.000334977851129 0.333323346767452 0.504402242306775 1 1 1 + 29 0.162735618508134 0.499778191151621 0.528060252479890 1 1 1 + 29 0.186620252052129 0.332248853032233 0.738944208053102 1 1 1 + 29 -0.009209854403372 0.489418973788932 0.762309011793006 1 1 1 + 29 -0.005527676843895 0.678916834301295 -0.004637617435354 1 1 1 + 29 0.162760544138697 0.828007347519191 -0.004217523017014 1 1 1 + 29 0.174517089253747 0.667843791973932 0.275446989209120 1 1 1 + 29 -0.002527726310132 0.825099420052124 0.264986098000602 1 1 1 + 29 -0.002001273469760 0.659831436421357 0.520254109201746 1 1 1 + 29 0.181022136687690 0.829985488644087 0.504928258875025 1 1 1 + 29 0.155462684881657 0.654089820168593 0.769563040637320 1 1 1 + 29 -0.000735906670838 0.849186605098013 0.728051948827956 1 1 1 + 29 0.335750830327340 0.011709830749957 0.015862412757041 1 1 1 + 29 0.506510109348100 0.159289764554036 -0.027311346873201 1 1 1 + 29 0.506296318681722 0.000081709296674 0.239513375010459 1 1 1 + 29 0.325507314573678 0.164457278628590 0.271165937456076 1 1 1 + 29 0.344136829871734 0.008922997108732 0.494828024892941 1 1 1 + 29 0.511225887762207 0.175572704968149 0.494083717481562 1 1 1 + 29 0.513763809398637 -0.004982255975668 0.722284692328980 1 1 1 + 29 0.343031451361167 0.157376830099961 0.744523479792039 1 1 1 + 29 0.327639662937553 0.316715069334119 0.018648420219527 1 1 1 + 29 0.501379542166423 0.493925643461357 0.016192424019748 1 1 1 + 29 0.505548756318381 0.328594095106448 0.224913017381977 1 1 1 + 29 0.331580332268519 0.502808224087984 0.258456652295372 1 1 1 + 29 0.346251651017264 0.337324143846813 0.499097826682021 1 1 1 + 29 0.493882614168315 0.491377881235029 0.507066438834687 1 1 1 + 29 0.502839204172458 0.337640846272660 0.773357262891429 1 1 1 + 29 0.334616543799257 0.494644912455150 0.791773724389124 1 1 1 + 29 0.338536435735259 0.676104892690517 0.028173583087023 1 1 1 + 29 0.506948960063197 0.829969666429880 0.016683735553570 1 1 1 + 29 0.497292336760551 0.667188164456809 0.272047214658254 1 1 1 + 29 0.333700011543881 0.842485274689632 0.263858107104958 1 1 1 + 29 0.338792022714738 0.654499704946343 0.530482670753841 1 1 1 + 29 0.500319991719062 0.836016741732387 0.500365691250526 1 1 1 + 29 0.495319508378219 0.660423577517818 0.772589906079347 1 1 1 + 29 0.348295608589546 0.834100799709653 0.766530317766866 1 1 1 + 29 0.661453629901508 0.002349726728239 -0.019172947888713 1 1 1 + 29 0.837627930294737 0.157400749408995 0.001883574177344 1 1 1 + 29 0.819561737540571 0.008236643931088 0.233544056567935 1 1 1 + 29 0.652998129357425 0.164747487770304 0.240301633691591 1 1 1 + 29 0.676792240025443 0.007932758272390 0.489670749738924 1 1 1 + 29 0.824757401141631 0.175400373785854 0.502680986970465 1 1 1 + 29 0.822733918904314 -0.007466479140129 0.741248732929132 1 1 1 + 29 0.677517576434727 0.180673450633292 0.754912973855693 1 1 1 + 29 0.679526622217288 0.332784432919799 -0.004149902579154 1 1 1 + 29 0.847425983675324 0.499499662267470 0.020555881813086 1 1 1 + 29 0.819055378251530 0.323223508925435 0.254177435130812 1 1 1 + 29 0.659905883477221 0.507240970808269 0.238210765600362 1 1 1 + 29 0.662535310458442 0.346398166680141 0.513433591498682 1 1 1 + 29 0.836721671986357 0.495572380694149 0.478383347533533 1 1 1 + 29 0.834924171022258 0.340571055498663 0.756971683968264 1 1 1 + 29 0.668461126909552 0.511385554263995 0.740691917548820 1 1 1 + 29 0.674865346118715 0.665049032868339 -0.010362927118124 1 1 1 + 29 0.830992424277671 0.842642415363789 0.016398542210601 1 1 1 + 29 0.828357312444506 0.673750678116913 0.240621320755819 1 1 1 + 29 0.664567953313316 0.838465011868884 0.266263817008432 1 1 1 + 29 0.672986927366905 0.660758785057330 0.494787356665325 1 1 1 + 29 0.834707888143501 0.821965349388856 0.497026313249194 1 1 1 + 29 0.833055095192458 0.673178882200111 0.764446236458830 1 1 1 + 29 0.664316045560807 0.831611849724201 0.755009909629789 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.210437038750649 0.060933417582118 0.134782090042813 + 29 -0.695695359194407 0.882838765579020 -0.340069506199061 + 29 -0.238812987191038 -0.647399135322086 -0.416856095363520 + 29 0.607567773001312 0.220804994310011 0.292441173721057 + 29 -0.557729366029850 -0.287074847334814 -0.227725057719970 + 29 -0.148697154527481 -0.128309588415600 -0.266103552353462 + 29 0.043871547005535 -0.419614772795623 -0.696578009564788 + 29 0.545967241814910 0.050335885474222 -0.495042543173870 + 29 0.173176187761964 -0.910459728222003 0.350878165186095 + 29 -0.730051079322482 -0.409143494460622 0.556820436415110 + 29 0.116295266717201 0.026127092170006 0.705573073118347 + 29 0.071671999500088 0.344822690010853 0.043075277197735 + 29 0.175778483684886 0.046712803789426 -0.039782126600459 + 29 -0.492792296191802 -0.081664800666707 0.626295483497289 + 29 0.959172170360055 0.528454001893697 -0.463322304019153 + 29 -0.547110585546782 -0.452932338188375 0.071216268711347 + 29 -0.155626281537411 0.477320975151404 -0.418821024622905 + 29 -0.316324279583612 -0.356482953404737 -0.100977960243091 + 29 0.294674717009842 0.046898119274238 0.483137790107389 + 29 -0.437265623614466 -0.078328194971549 0.390326743875743 + 29 -0.078663074802865 -0.397606442001030 0.229672700977508 + 29 0.448656053109035 -0.034998644398854 -0.508909894681337 + 29 -0.799502357884702 -0.479014501141945 0.044546068791389 + 29 -0.207893054516516 0.887994470206641 -0.804913975214793 + 29 0.395756404413520 0.595171587089628 0.555496830397233 + 29 0.304156412162181 -0.325945944899647 -0.809448958064173 + 29 0.396305087615019 -0.257121402733316 -0.591255465473555 + 29 -0.455039945730141 -0.159702217515385 0.738319034262673 + 29 0.309536895497040 0.761644812537659 -0.212946577527627 + 29 0.316297864643489 0.158294700051523 -0.476743019599224 + 29 0.410009831490684 -0.708414929831667 -0.780633063025638 + 29 0.393330409691867 -0.501615198003706 0.000146656236409 + 29 -0.076562739392873 -0.483995219631753 0.346283724514272 + 29 0.129647705430778 -0.783426441332781 0.391630293977354 + 29 0.295795745783408 0.023160411206441 -0.988955863899698 + 29 0.042765489799372 0.363287686191195 0.204071761372753 + 29 0.315308145693791 0.464386572811552 -0.284287128514998 + 29 -0.611587072152171 -0.696529355944095 -0.003167771924735 + 29 0.196289282786553 0.087253380570918 0.661686762922285 + 29 0.293159788887804 -0.426856554261256 0.457346311141021 + 29 0.473442505480988 0.546679976589942 0.604352952094235 + 29 0.129721232875892 -0.116408025678761 0.279628118872999 + 29 -0.098394691367615 -0.035100282777546 0.351203773120002 + 29 -0.283552597678941 0.379227506374913 0.579561731389517 + 29 0.455517380034564 -0.506165721640554 0.205471784446763 + 29 -0.114804154375491 0.522423223006466 -0.063327683778524 + 29 -0.473835530311079 -0.176181138843480 0.359989667130645 + 29 0.671513244990563 -0.138039403401449 0.167217213621147 + 29 -0.286894972855550 0.219216081896540 -0.491074850455552 + 29 0.146570000786789 -0.501705173076213 0.500332221673528 + 29 -0.770208030415858 0.171053093815514 -0.711421920624244 + 29 -0.961511017474330 -0.223371795952326 0.233710086245007 + 29 0.559380295895552 0.368428718074334 -0.329860564836612 + 29 -0.465646909219015 0.146989019579300 0.147465074566856 + 29 -0.618028838871077 -0.575238054894788 -0.274529185671825 + 29 0.477429773913018 0.816364913705631 0.474506575674567 + 29 0.474423359046705 -0.492416857114232 -0.215455985886523 + 29 0.633896211135290 0.131638350963790 0.242134724001688 + 29 -0.686362278405376 -0.356445929788841 0.084865949895644 + 29 -0.637788630806026 0.557935035193886 -0.611623314358732 + 29 -0.162029754855496 0.377222876567903 0.549961689129043 + 29 0.348676264909691 -0.264054215166191 -0.664076433155000 + 29 -0.088454341778791 0.326881597998558 0.261986766433588 + 29 -0.168324173137838 0.670402584106672 -0.652116099847778 + 29 0.586856095240524 -0.093393570400134 -0.742931984512503 + 29 0.127733670850068 0.259292761409053 0.767184522382065 + 29 -0.238580538243759 0.591762746666034 -0.379185816059376 + 29 -0.154664067851521 0.469181771573728 0.544725318966926 + 29 0.470695942999900 -0.317913375650948 -0.365152116633413 + 29 0.545883294896628 -0.507382100652835 -0.267283011473884 + 29 -0.354175496280948 0.226730303256120 0.554692653019885 + 29 -0.038080360193076 0.527966455926529 0.513776063764780 + Velocity (bohr/fs) + 29 0.000859204357219 -0.000154130282367 -0.002008252550440 + 29 -0.000623678194460 -0.002729115310108 -0.000578856801617 + 29 0.000315640788193 -0.000933073447320 -0.000543873037982 + 29 -0.001028612160896 0.001096133986686 -0.000142784487548 + 29 -0.002826809237999 -0.000191818806891 -0.000706180744128 + 29 0.001065974702350 -0.001791099590926 0.001930009559578 + 29 0.000688873248578 -0.000428888773939 0.001216616396570 + 29 -0.001700657535631 -0.002270856438420 -0.000089160112446 + 29 -0.000963754102310 -0.001124540317117 0.002076597212849 + 29 -0.000495803079608 -0.001484572126096 0.000687751754342 + 29 -0.001720217498239 0.000409484419224 0.002719143876989 + 29 0.000420568807763 0.000558348604928 0.001878618936520 + 29 -0.000732606840864 -0.000656692189031 -0.000992071873167 + 29 0.001160956242475 0.001251186964040 0.002570372791667 + 29 0.001500305983416 -0.002131934522622 0.000149654500682 + 29 0.000645623689413 0.000258195089291 0.002303511386643 + 29 -0.000972954582904 0.000468382930329 0.001257026412615 + 29 0.000856122232679 0.000877435334598 0.000172050462822 + 29 0.000679271328039 0.000566311782508 0.001944234512500 + 29 0.001699765817780 -0.001882471305839 0.000810807131088 + 29 0.000507026354894 -0.000350034237837 0.002396882272728 + 29 0.000951043936685 -0.001401782654470 0.003044118687915 + 29 0.001001119610863 -0.001787368463627 0.002133524413849 + 29 0.000977151356541 0.001303833787330 -0.000488805167241 + 29 -0.001323235151899 -0.000229246406602 0.000933404911178 + 29 -0.000689162338262 0.000336191306695 -0.001043150985471 + 29 -0.000858565302271 0.002917296382292 0.001147341356097 + 29 0.000751256974321 -0.001358359772016 0.001052023376409 + 29 0.001780454049756 0.000858664345003 -0.000785671309905 + 29 0.000308154426290 0.001078298215226 0.001084441243998 + 29 0.001335985723562 0.001717219287099 -0.001668034293513 + 29 0.001349080138106 0.000475484618212 -0.001929195236990 + 29 0.000207942606436 -0.001301138005846 0.000795941768619 + 29 -0.000336024862904 0.001230459041247 0.000859703895738 + 29 -0.000249484746104 -0.001264115184938 -0.000268691056289 + 29 -0.000319103355646 -0.000477583526013 -0.000218949890663 + 29 0.002072492578392 -0.001958671880805 0.001816531437495 + 29 0.001273512800551 0.001613376520551 -0.000270521910654 + 29 -0.001054820326453 -0.000479643475552 0.002791041202391 + 29 -0.001975192159587 0.000020915718947 0.005859564301653 + 29 -0.001578116248894 -0.000110934307241 0.002137745884195 + 29 0.000718535394616 -0.000825057241487 0.000359942318860 + 29 0.000954791188520 -0.000251309436897 0.002738276439717 + 29 0.000156595670616 0.000843959236668 -0.000960421646795 + 29 -0.001024016957912 -0.000757095807174 0.004458890596417 + 29 0.001748202595748 -0.002102299519021 0.001404249070507 + 29 0.001730789731849 0.000207317413295 0.001971476186797 + 29 0.000858358380349 0.000226315764980 0.002437086326995 + 29 0.000917591793955 -0.000313213939462 -0.000554552958377 + 29 0.001110685635731 -0.001002312826444 -0.002399580348390 + 29 -0.001319880168638 0.000986304461356 0.000601955772730 + 29 0.000538414769991 -0.000162936025445 -0.001965171137451 + 29 0.000527610784653 0.000327150821616 -0.000410362453126 + 29 -0.000988666353433 0.002421174506743 0.000003301504895 + 29 0.000774271222414 0.001300364408610 -0.000201279186125 + 29 0.001994410253359 0.000224873835156 -0.002152343394653 + 29 0.001109854496120 0.002789407291184 -0.000792565298097 + 29 0.000515527377880 0.000068933758313 0.002552762512878 + 29 -0.000239031364361 -0.000643982286905 0.002080373877587 + 29 0.001136738783401 -0.000297010711820 0.000705050505287 + 29 0.001199176119350 0.001528272714863 -0.000981936088368 + 29 -0.000953866152105 -0.000512398565298 -0.001834616197777 + 29 -0.000840744507820 -0.000585097152993 0.000167188971541 + 29 0.001779122513456 0.000330785609764 0.001917201209819 + 29 -0.000902558620005 -0.000028070670263 0.001507365539340 + 29 -0.001559950807069 0.001813384427469 -0.000417916248295 + 29 -0.000426297160526 -0.001300872448143 -0.000568104500097 + 29 0.001588988521911 -0.001419713029665 0.000677286233268 + 29 -0.001401393104043 0.000540026237552 0.000438025306222 + 29 -0.002965330056042 0.000039639902286 0.000283621452346 + 29 0.001514641813205 0.000251482350087 0.000076348450059 + 29 -0.001011562909094 -0.003709018196839 -0.002174278059103 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459080E+06 + 29 0.1661611674E+03 -0.1678734482E+04 0.1899759847E+02 + 29 0.1662307887E+03 -0.1678737716E+04 0.1899903718E+02 + 29 0.1661790102E+03 -0.1678617597E+04 0.1899956528E+02 + 29 0.1661973897E+03 -0.1678358934E+04 0.1900215322E+02 + 29 0.1662204981E+03 -0.1678466584E+04 0.1900053808E+02 + 29 0.1662449047E+03 -0.1678193630E+04 0.1900365026E+02 + 29 0.1661702267E+03 -0.1678638029E+04 0.1900238979E+02 + 29 0.1661790958E+03 -0.1678983000E+04 0.1899344908E+02 + 29 0.1662610530E+03 -0.1678585199E+04 0.1899945779E+02 + 29 0.1661851360E+03 -0.1679080315E+04 0.1899458090E+02 + 29 0.1662056727E+03 -0.1678311902E+04 0.1900207300E+02 + 29 0.1662558520E+03 -0.1678517840E+04 0.1900121876E+02 + 29 0.1661738109E+03 -0.1678380146E+04 0.1900042631E+02 + 29 0.1662558966E+03 -0.1678233679E+04 0.1900291491E+02 + 29 0.1662450640E+03 -0.1678756781E+04 0.1899724958E+02 + 29 0.1662328554E+03 -0.1678360498E+04 0.1900220261E+02 + 29 0.1662446317E+03 -0.1678482604E+04 0.1900077172E+02 + 29 0.1661362597E+03 -0.1678646665E+04 0.1900220566E+02 + 29 0.1661891728E+03 -0.1678715964E+04 0.1899708628E+02 + 29 0.1662159332E+03 -0.1678578151E+04 0.1899694903E+02 + 29 0.1662015941E+03 -0.1678457414E+04 0.1899921033E+02 + 29 0.1662321398E+03 -0.1678837335E+04 0.1899640349E+02 + 29 0.1662018556E+03 -0.1678787048E+04 0.1899923098E+02 + 29 0.1662012126E+03 -0.1678512941E+04 0.1900022672E+02 + 29 0.1661745350E+03 -0.1679089485E+04 0.1899300857E+02 + 29 0.1662661243E+03 -0.1678118761E+04 0.1900435430E+02 + 29 0.1662324069E+03 -0.1678231485E+04 0.1899991587E+02 + 29 0.1662667227E+03 -0.1678604961E+04 0.1899872927E+02 + 29 0.1662729116E+03 -0.1678017976E+04 0.1900641176E+02 + 29 0.1661630211E+03 -0.1678641565E+04 0.1899630332E+02 + 29 0.1662678658E+03 -0.1678259246E+04 0.1900160740E+02 + 29 0.1661581343E+03 -0.1678504668E+04 0.1900097845E+02 + 29 0.1661587323E+03 -0.1678540294E+04 0.1900096969E+02 + 29 0.1662923827E+03 -0.1678164863E+04 0.1900656580E+02 + 29 0.1662326440E+03 -0.1678492661E+04 0.1899736898E+02 + 29 0.1661760093E+03 -0.1678609615E+04 0.1899715469E+02 + 29 0.1662771642E+03 -0.1678552646E+04 0.1899798372E+02 + 29 0.1662788945E+03 -0.1678447045E+04 0.1900164326E+02 + 29 0.1661931039E+03 -0.1678481800E+04 0.1899700363E+02 + 29 0.1661966391E+03 -0.1678489599E+04 0.1900034170E+02 + 29 0.1661929416E+03 -0.1678500231E+04 0.1900274342E+02 + 29 0.1661932407E+03 -0.1678511124E+04 0.1899854915E+02 + 29 0.1661908145E+03 -0.1678480727E+04 0.1899817846E+02 + 29 0.1662484865E+03 -0.1678307445E+04 0.1900191615E+02 + 29 0.1661934301E+03 -0.1678679392E+04 0.1899794569E+02 + 29 0.1662194492E+03 -0.1678437826E+04 0.1900059488E+02 + 29 0.1661980949E+03 -0.1678394634E+04 0.1900118079E+02 + 29 0.1661531847E+03 -0.1678898814E+04 0.1899556808E+02 + 29 0.1662455443E+03 -0.1678025804E+04 0.1900298717E+02 + 29 0.1662355671E+03 -0.1678433527E+04 0.1899940899E+02 + 29 0.1663096242E+03 -0.1678330525E+04 0.1899977677E+02 + 29 0.1662927503E+03 -0.1678072376E+04 0.1900366972E+02 + 29 0.1662639171E+03 -0.1678274401E+04 0.1899987382E+02 + 29 0.1661900271E+03 -0.1678409763E+04 0.1900046327E+02 + 29 0.1661802342E+03 -0.1678418418E+04 0.1900021288E+02 + 29 0.1662525407E+03 -0.1678115316E+04 0.1900314416E+02 + 29 0.1662380050E+03 -0.1678221434E+04 0.1900105100E+02 + 29 0.1661593203E+03 -0.1678500214E+04 0.1899924427E+02 + 29 0.1662034004E+03 -0.1678692611E+04 0.1899828079E+02 + 29 0.1661782599E+03 -0.1678391990E+04 0.1900211448E+02 + 29 0.1662063538E+03 -0.1678424892E+04 0.1899946121E+02 + 29 0.1661888718E+03 -0.1678640492E+04 0.1899684992E+02 + 29 0.1662232381E+03 -0.1678219167E+04 0.1900491398E+02 + 29 0.1662138732E+03 -0.1678660008E+04 0.1899723131E+02 + 29 0.1662415568E+03 -0.1678354636E+04 0.1900057330E+02 + 29 0.1662225648E+03 -0.1678469014E+04 0.1899804827E+02 + 29 0.1662355512E+03 -0.1678001842E+04 0.1900527759E+02 + 29 0.1662076697E+03 -0.1678340917E+04 0.1899953782E+02 + 29 0.1661828242E+03 -0.1678540848E+04 0.1899879682E+02 + 29 0.1662347562E+03 -0.1678086258E+04 0.1900418752E+02 + 29 0.1662399761E+03 -0.1678592511E+04 0.1899823856E+02 + 29 0.1661836090E+03 -0.1678449751E+04 0.1899900523E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6200000000E+02, Etot,Ep,Ek (eV) = -0.3576779658E+06 -0.3576783633E+06 0.3974504053E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6200000000E+02 0.42706E+02 0.30000E+03 0.29883E+03 0.10000E+03 0.18527E+05 + TOTAL MOMENTUM + 0.68657E+00 -0.63727E+00 0.28922E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2983008203E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.724926E+03 -0.183195E+01 0.299721E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.183195E+01 0.725251E+03 -0.323855E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.299701E+00 -0.323837E+00 0.726150E+03 + Pressure Internal(Hartree/bohr^3) + -0.4618423940E-02 0.1167113725E-04 -0.1909428230E-05 + 0.1167113725E-04 -0.4620496977E-02 0.2063188094E-05 + -0.1909428230E-05 0.2063188094E-05 -0.4626224112E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998428205991743 0.998591408960555 0.998807886768299 1 1 1 + 29 0.156115790781148 0.172241493070704 0.986018519087274 1 1 1 + 29 0.158776050305147 0.987569001872643 0.243064864805853 1 1 1 + 29 0.007468431565977 0.167315522242889 0.261529908345054 1 1 1 + 29 0.980052021028126 0.998918237419114 0.481473801320029 1 1 1 + 29 0.164234972832078 0.155593760971973 0.501725137085840 1 1 1 + 29 0.174747040387595 0.991965722847512 0.738046735055818 1 1 1 + 29 0.002726272847213 0.161274375931515 0.733413077416289 1 1 1 + 29 0.995963835914882 0.316929010336955 0.016449083196240 1 1 1 + 29 0.151299691805732 0.485015137235113 0.020734763149380 1 1 1 + 29 0.169368031079296 0.335349672586311 0.283342612403571 1 1 1 + 29 0.005841473151355 0.510452714281461 0.263240812691604 1 1 1 + 29 0.000298199623725 0.333291154240060 0.504330448646551 1 1 1 + 29 0.162795397795816 0.499839475880906 0.528240779129809 1 1 1 + 29 0.186686351801836 0.332141707661914 0.738959957710095 1 1 1 + 29 0.990825297875320 0.489434667902782 0.762475932666166 1 1 1 + 29 0.994426197921154 0.678936227068600 0.995458268843405 1 1 1 + 29 0.162804298124204 0.828052416360928 0.995796058619425 1 1 1 + 29 0.174547991772095 0.667870944611255 0.275583441281554 1 1 1 + 29 0.997557810768375 0.825008620205209 0.265041023326093 1 1 1 + 29 0.998023879772641 0.659817229486262 0.520426165355609 1 1 1 + 29 0.181065150970720 0.829917711496286 0.505155167884681 1 1 1 + 29 0.155516851405914 0.654006435255814 0.769717868106481 1 1 1 + 29 0.999312962538843 0.849243668403610 0.728024807089429 1 1 1 + 29 0.335683854530930 0.011694547387062 0.015924530348685 1 1 1 + 29 0.506474542148496 0.159308356047321 0.972621209348155 1 1 1 + 29 0.506251887228439 0.000225068363134 0.239603085057508 1 1 1 + 29 0.325546949321173 0.164392480029561 0.271234772635238 1 1 1 + 29 0.344221063595484 0.008959341446908 0.494773069809617 1 1 1 + 29 0.511238630668955 0.175623923372103 0.494167648827620 1 1 1 + 29 0.513825773107688 0.995106022865697 0.722171462654940 1 1 1 + 29 0.343094167036950 0.157403408425171 0.744383056502129 1 1 1 + 29 0.327650288416659 0.316655313636620 0.018702725197418 1 1 1 + 29 0.501362330510301 0.493990826376649 0.016250894765915 1 1 1 + 29 0.505534582968509 0.328532591870338 0.224903826418091 1 1 1 + 29 0.331564548876668 0.502782510565577 0.258438576304225 1 1 1 + 29 0.346350015626136 0.337225853785841 0.499233027851091 1 1 1 + 29 0.493948685435702 0.491461038031737 0.507046781362680 1 1 1 + 29 0.502786647152651 0.337616961758479 0.773553480516201 1 1 1 + 29 0.334518648646663 0.494648910328958 0.792195434802495 1 1 1 + 29 0.338456548911905 0.676095689307196 0.028322849810403 1 1 1 + 29 0.506982920595314 0.829930443873805 0.016707003817338 1 1 1 + 29 0.497339355749189 0.667176214912776 0.272242846205411 1 1 1 + 29 0.333709591879895 0.842523577847496 0.263782125096522 1 1 1 + 29 0.338739148909837 0.654466503912620 0.530805069503406 1 1 1 + 29 0.500405625792496 0.835911076549226 0.500468567174941 1 1 1 + 29 0.495406806452817 0.660434868807094 0.772729631876873 1 1 1 + 29 0.348332567933155 0.834112746356970 0.766705954954747 1 1 1 + 29 0.661500161050882 0.002332996059007 0.980791835010222 1 1 1 + 29 0.837680802237247 0.157355618009955 0.001703669566891 1 1 1 + 29 0.819503072473145 0.008283309166193 0.233595328844221 1 1 1 + 29 0.653030975196550 0.164741142228465 0.240156143534873 1 1 1 + 29 0.676813933391290 0.007946058684268 0.489644338055143 1 1 1 + 29 0.824712679959478 0.175516834478407 0.502679681518666 1 1 1 + 29 0.822775809411741 0.992600641093572 0.741236959947380 1 1 1 + 29 0.677611019157160 0.180678657795504 0.754751335773250 1 1 1 + 29 0.679577162741991 0.332923230426657 0.995794666843894 1 1 1 + 29 0.847446569963980 0.499502087381102 0.020739153507011 1 1 1 + 29 0.819048575615795 0.323194750479507 0.254327971251068 1 1 1 + 29 0.659965500864232 0.507222659386228 0.238268495798156 1 1 1 + 29 0.662594632955232 0.346469690265610 0.513356353776819 1 1 1 + 29 0.836672948881467 0.495549361722322 0.478256770968058 1 1 1 + 29 0.834883991894739 0.340540379271630 0.756981107072848 1 1 1 + 29 0.668548635382470 0.511396920817543 0.740838301905627 1 1 1 + 29 0.674817448284816 0.665048323382417 0.989754578180084 1 1 1 + 29 0.830915834798508 0.842728598152555 0.016360081238867 1 1 1 + 29 0.828338293543129 0.673683417753581 0.240583944423617 1 1 1 + 29 0.664646140045656 0.838392841361237 0.266307405210811 1 1 1 + 29 0.672915635255275 0.660787211539881 0.494823067139061 1 1 1 + 29 0.834560180325668 0.821970818580749 0.497049759130888 1 1 1 + 29 0.833131068453766 0.673189500996520 0.764445979281040 1 1 1 + 29 0.664267225422890 0.831428179528039 0.754846263341508 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001571794008257 -0.001408591039445 -0.001192113231701 1 1 1 + 29 0.156115790781148 0.172241493070704 -0.013981480912726 1 1 1 + 29 0.158776050305147 -0.012430998127358 0.243064864805853 1 1 1 + 29 0.007468431565976 0.167315522242889 0.261529908345054 1 1 1 + 29 -0.019947978971875 -0.001081762580886 0.481473801320028 1 1 1 + 29 0.164234972832077 0.155593760971972 0.501725137085840 1 1 1 + 29 0.174747040387595 -0.008034277152488 0.738046735055818 1 1 1 + 29 0.002726272847213 0.161274375931515 0.733413077416289 1 1 1 + 29 -0.004036164085117 0.316929010336955 0.016449083196241 1 1 1 + 29 0.151299691805732 0.485015137235113 0.020734763149380 1 1 1 + 29 0.169368031079296 0.335349672586311 0.283342612403571 1 1 1 + 29 0.005841473151355 0.510452714281462 0.263240812691603 1 1 1 + 29 0.000298199623725 0.333291154240060 0.504330448646550 1 1 1 + 29 0.162795397795816 0.499839475880907 0.528240779129810 1 1 1 + 29 0.186686351801837 0.332141707661916 0.738959957710096 1 1 1 + 29 -0.009174702124680 0.489434667902782 0.762475932666166 1 1 1 + 29 -0.005573802078845 0.678936227068600 -0.004541731156594 1 1 1 + 29 0.162804298124205 0.828052416360929 -0.004203941380575 1 1 1 + 29 0.174547991772094 0.667870944611255 0.275583441281554 1 1 1 + 29 -0.002442189231626 0.825008620205209 0.265041023326092 1 1 1 + 29 -0.001976120227358 0.659817229486264 0.520426165355608 1 1 1 + 29 0.181065150970720 0.829917711496287 0.505155167884680 1 1 1 + 29 0.155516851405913 0.654006435255814 0.769717868106481 1 1 1 + 29 -0.000687037461157 0.849243668403610 0.728024807089430 1 1 1 + 29 0.335683854530929 0.011694547387061 0.015924530348685 1 1 1 + 29 0.506474542148496 0.159308356047320 -0.027378790651845 1 1 1 + 29 0.506251887228439 0.000225068363133 0.239603085057509 1 1 1 + 29 0.325546949321173 0.164392480029561 0.271234772635238 1 1 1 + 29 0.344221063595484 0.008959341446909 0.494773069809617 1 1 1 + 29 0.511238630668954 0.175623923372102 0.494167648827620 1 1 1 + 29 0.513825773107688 -0.004893977134303 0.722171462654940 1 1 1 + 29 0.343094167036949 0.157403408425171 0.744383056502130 1 1 1 + 29 0.327650288416659 0.316655313636620 0.018702725197418 1 1 1 + 29 0.501362330510302 0.493990826376650 0.016250894765916 1 1 1 + 29 0.505534582968509 0.328532591870339 0.224903826418091 1 1 1 + 29 0.331564548876668 0.502782510565577 0.258438576304224 1 1 1 + 29 0.346350015626135 0.337225853785841 0.499233027851091 1 1 1 + 29 0.493948685435703 0.491461038031737 0.507046781362680 1 1 1 + 29 0.502786647152651 0.337616961758479 0.773553480516201 1 1 1 + 29 0.334518648646663 0.494648910328957 0.792195434802495 1 1 1 + 29 0.338456548911906 0.676095689307196 0.028322849810403 1 1 1 + 29 0.506982920595314 0.829930443873805 0.016707003817338 1 1 1 + 29 0.497339355749189 0.667176214912775 0.272242846205411 1 1 1 + 29 0.333709591879895 0.842523577847496 0.263782125096522 1 1 1 + 29 0.338739148909837 0.654466503912618 0.530805069503406 1 1 1 + 29 0.500405625792496 0.835911076549226 0.500468567174941 1 1 1 + 29 0.495406806452817 0.660434868807094 0.772729631876872 1 1 1 + 29 0.348332567933154 0.834112746356971 0.766705954954747 1 1 1 + 29 0.661500161050880 0.002332996059007 -0.019208164989777 1 1 1 + 29 0.837680802237247 0.157355618009954 0.001703669566890 1 1 1 + 29 0.819503072473146 0.008283309166193 0.233595328844221 1 1 1 + 29 0.653030975196549 0.164741142228466 0.240156143534873 1 1 1 + 29 0.676813933391291 0.007946058684268 0.489644338055143 1 1 1 + 29 0.824712679959478 0.175516834478407 0.502679681518667 1 1 1 + 29 0.822775809411740 -0.007399358906427 0.741236959947381 1 1 1 + 29 0.677611019157160 0.180678657795505 0.754751335773249 1 1 1 + 29 0.679577162741991 0.332923230426658 -0.004205333156106 1 1 1 + 29 0.847446569963981 0.499502087381102 0.020739153507012 1 1 1 + 29 0.819048575615795 0.323194750479507 0.254327971251068 1 1 1 + 29 0.659965500864231 0.507222659386228 0.238268495798156 1 1 1 + 29 0.662594632955232 0.346469690265611 0.513356353776820 1 1 1 + 29 0.836672948881467 0.495549361722322 0.478256770968058 1 1 1 + 29 0.834883991894740 0.340540379271631 0.756981107072849 1 1 1 + 29 0.668548635382470 0.511396920817543 0.740838301905627 1 1 1 + 29 0.674817448284815 0.665048323382418 -0.010245421819915 1 1 1 + 29 0.830915834798509 0.842728598152554 0.016360081238867 1 1 1 + 29 0.828338293543129 0.673683417753580 0.240583944423617 1 1 1 + 29 0.664646140045655 0.838392841361237 0.266307405210810 1 1 1 + 29 0.672915635255275 0.660787211539881 0.494823067139060 1 1 1 + 29 0.834560180325668 0.821970818580749 0.497049759130888 1 1 1 + 29 0.833131068453766 0.673189500996520 0.764445979281040 1 1 1 + 29 0.664267225422890 0.831428179528038 0.754846263341508 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.205769386918467 0.063196524189900 0.125086165138232 + 29 -0.695911513314849 0.873263764953490 -0.341008991979991 + 29 -0.230924832452120 -0.650392863532997 -0.425469804234697 + 29 0.600331129650767 0.232089205947277 0.286835372420584 + 29 -0.563066934029312 -0.287590613756683 -0.222785581551249 + 29 -0.140686066269079 -0.129844697232260 -0.257643355621091 + 29 0.039592555794751 -0.422014138822203 -0.693427494860732 + 29 0.542400519019430 0.044175998452002 -0.491375757827648 + 29 0.169541852096679 -0.913123706989221 0.357216333938086 + 29 -0.726905818875421 -0.406706446006662 0.550565072633396 + 29 0.102306450993113 0.030886532674792 0.706927857745497 + 29 0.068214252807630 0.343481915647258 0.044493922489797 + 29 0.173682874269756 0.041513615231829 -0.051974890614400 + 29 -0.488762112558068 -0.069810404471904 0.628968323701679 + 29 0.963766223347566 0.523317905613193 -0.462795372828861 + 29 -0.540811990742415 -0.445323840978569 0.076829750555621 + 29 -0.161222570315004 0.474849084597640 -0.414635284383493 + 29 -0.311613916071424 -0.351425790097896 -0.099997079757255 + 29 0.293669526800328 0.049166399542442 0.482344412771290 + 29 -0.427423814959743 -0.081873432086203 0.386074198479276 + 29 -0.076988078294859 -0.399214340991697 0.231966220843843 + 29 0.444286987991257 -0.040433876008356 -0.501742439896447 + 29 -0.795442013486483 -0.484908835016946 0.038492447554369 + 29 -0.201038286494591 0.892239482245206 -0.802583418065201 + 29 0.389479075772688 0.590764895386037 0.561471622162765 + 29 0.296855264038551 -0.318407278210671 -0.811155446651762 + 29 0.386935271700220 -0.241603152342152 -0.583717621693582 + 29 -0.448937765660911 -0.169484771745055 0.741401376911208 + 29 0.313993686088437 0.772698136314980 -0.219499874362457 + 29 0.305551883408114 0.157797835189449 -0.469991891859252 + 29 0.408725453881957 -0.700061619630343 -0.784555148250607 + 29 0.396201177717992 -0.496295842348348 -0.009465899536940 + 29 -0.069345230608828 -0.480291770531500 0.341719919360882 + 29 0.124503482824094 -0.779584766426864 0.385031033710759 + 29 0.291896625884616 0.018425333858514 -0.986480921082487 + 29 0.041912282693010 0.364562629682223 0.194824436815930 + 29 0.318553770896335 0.451177101200804 -0.275933375968723 + 29 -0.606379518422829 -0.687012454898443 -0.009893494290036 + 29 0.189212090084337 0.078481151528148 0.673062654156203 + 29 0.285766940267040 -0.426978950568766 0.467661885411081 + 29 0.464884414687275 0.544658149467564 0.607706240074028 + 29 0.128501406515579 -0.121876128458787 0.271306995655205 + 29 -0.088234726559163 -0.036005609514144 0.361562879002205 + 29 -0.286137628846461 0.380015603303011 0.569727221924983 + 29 0.448387140535304 -0.503427550048999 0.212652838158961 + 29 -0.104242924810998 0.514222892388268 -0.059028038134120 + 29 -0.463916732537921 -0.171047785881124 0.364160985606623 + 29 0.668223094691806 -0.138980006091155 0.171578932937223 + 29 -0.277077145063084 0.219311946506076 -0.486881975520087 + 29 0.152210374215356 -0.505728429719365 0.491810345127257 + 29 -0.776147252841105 0.172017773974341 -0.703881744918133 + 29 -0.957602830096289 -0.226715989784103 0.230604692481072 + 29 0.559398059247289 0.366850705121341 -0.330016729981934 + 29 -0.470099337884638 0.158517973799431 0.149478116726799 + 29 -0.610274103468441 -0.565131850662461 -0.272179255394603 + 29 0.490852683444400 0.814256666330721 0.460696071025921 + 29 0.476269295552081 -0.481427032092749 -0.218175080938500 + 29 0.631087631876251 0.134651070108180 0.249339045896960 + 29 -0.686402230152582 -0.355320549888747 0.100234207823137 + 29 -0.629476223548692 0.558799107561169 -0.609296510729162 + 29 -0.149703199296462 0.378092796662632 0.540661615512061 + 29 0.342336777501423 -0.270434642272289 -0.673885703022334 + 29 -0.100339162181101 0.317621737040925 0.261459907102078 + 29 -0.165333823983496 0.671547386526120 -0.646546970203290 + 29 0.577993266917555 -0.093171945774438 -0.740371966260452 + 29 0.120443563735833 0.266800040987840 0.763504713574339 + 29 -0.241200160816321 0.580793077149323 -0.385381051882655 + 29 -0.142159174483046 0.459122419453297 0.548994881884519 + 29 0.464188051400736 -0.308985300026349 -0.368868655344451 + 29 0.530004714141200 -0.504181517828245 -0.267031427646552 + 29 -0.346925613708231 0.227571090021436 0.549138312125869 + 29 -0.043198579991497 0.508948821962055 0.500716709409708 + Velocity (bohr/fs) + 29 0.000912185532585 -0.000170704406278 -0.002030192569621 + 29 -0.000420068078302 -0.002959441987461 -0.000477135175040 + 29 0.000380386963362 -0.000740529596761 -0.000419370608380 + 29 -0.001193460349593 0.001023109335612 -0.000224494373668 + 29 -0.002645227982094 -0.000108235315039 -0.000636448324626 + 29 0.001099265159755 -0.001740647089071 0.001990255532980 + 29 0.000671730389517 -0.000305356278745 0.001406068382539 + 29 -0.001843335508516 -0.002267175945067 0.000052494368650 + 29 -0.001005440922754 -0.000855400749879 0.001959677984113 + 29 -0.000283820981731 -0.001356733471863 0.000524277787965 + 29 -0.001738439822253 0.000398236586750 0.002496686905304 + 29 0.000397392860616 0.000455749445127 0.001851884142523 + 29 -0.000777006983892 -0.000664331044562 -0.000971448862507 + 29 0.001292453393115 0.001263365628198 0.002371514318793 + 29 0.001214122347898 -0.002266117837069 0.000280883175374 + 29 0.000796223628503 0.000384620230419 0.002264917173862 + 29 -0.000920305982193 0.000328752880621 0.001366630115706 + 29 0.000939387596124 0.000971968827508 0.000199471705808 + 29 0.000590043307428 0.000548295735292 0.001791531103411 + 29 0.001810482270768 -0.001845326673489 0.000693706310016 + 29 0.000525434429245 -0.000233502606202 0.002312762405175 + 29 0.000816225375811 -0.001380391635954 0.003165520805434 + 29 0.001221492713093 -0.001636075174147 0.002105507758933 + 29 0.001028200026054 0.001039532680594 -0.000255360679221 + 29 -0.001425445962353 -0.000397006140704 0.000766701985189 + 29 -0.000769843069811 0.000425738095310 -0.000803637368688 + 29 -0.000964008072796 0.002966493330279 0.001306585097267 + 29 0.000874767836390 -0.001301030648787 0.000832577847508 + 29 0.001677862277082 0.000632875665129 -0.000717918970079 + 29 0.000216946772812 0.001024960357778 0.001211541111636 + 29 0.001208859349998 0.001905522085536 -0.001431711033494 + 29 0.001226028466272 0.000614507832042 -0.001913261169977 + 29 0.000227221954485 -0.001153473039958 0.000691587270580 + 29 -0.000369804951249 0.001444532353300 0.000742195758686 + 29 -0.000331589809745 -0.001260490512916 0.000015673546301 + 29 -0.000328790259060 -0.000577993576949 -0.000274303186676 + 29 0.001966213792759 -0.002074699646631 0.001882849164304 + 29 0.001437946208079 0.001798901617863 -0.000266607594051 + 29 -0.001101932488329 -0.000499699935882 0.002579152340241 + 29 -0.002042982484512 0.000142788201627 0.005683010183347 + 29 -0.001700277794914 -0.000266069483976 0.001948336816414 + 29 0.000676191403804 -0.000784756605553 0.000278477852072 + 29 0.000974237549648 -0.000239244759863 0.002615681187598 + 29 0.000236830935545 0.000729059696007 -0.001117409395343 + 29 -0.001145452828548 -0.000607073511016 0.004365382402943 + 29 0.001766276750855 -0.002234545352698 0.001411107423783 + 29 0.001851713555881 0.000255374431486 0.001853057865991 + 29 0.000660385335189 0.000264194588661 0.002370218932638 + 29 0.000991249813301 -0.000373517957363 -0.000410585220887 + 29 0.001059576903233 -0.000850743134566 -0.002523215572182 + 29 -0.001088883716602 0.000929807145206 0.000799675780601 + 29 0.000808620641730 -0.000097375880930 -0.002016656888137 + 29 0.000363720657625 0.000219587931584 -0.000312946258324 + 29 -0.000847445561526 0.002359185259683 -0.000039162822313 + 29 0.000943960687858 0.001453504400318 -0.000121619726035 + 29 0.001840926847714 -0.000009877872001 -0.002269712069576 + 29 0.000965580274951 0.002907476639271 -0.000724591471373 + 29 0.000330832915415 0.000030353717271 0.002463198763413 + 29 -0.000041025619484 -0.000537381774240 0.002038172796752 + 29 0.001309253182696 -0.000454367086269 0.000874208704521 + 29 0.001234652610269 0.001408754890900 -0.001130376455872 + 29 -0.001045406391225 -0.000432130662325 -0.001629507389605 + 29 -0.000807398374260 -0.000672781417662 0.000091112130435 + 29 0.001813342910681 0.000136489409715 0.002088295714529 + 29 -0.001062208241067 -0.000001194122300 0.001707951115875 + 29 -0.001583613150409 0.001724469282119 -0.000633520248580 + 29 -0.000354499892434 -0.001458608629447 -0.000454532039267 + 29 0.001619383600647 -0.001541641080050 0.000515844536666 + 29 -0.001524400208967 0.000625535574951 0.000539616660964 + 29 -0.003096652058072 0.000183913278207 0.000357839320783 + 29 0.001603379313482 0.000184649783119 -0.000081989762863 + 29 -0.000992289904452 -0.003829141183116 -0.002302812912539 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459079E+06 + 29 0.1661619256E+03 -0.1678735680E+04 0.1899761472E+02 + 29 0.1662301993E+03 -0.1678745227E+04 0.1899903401E+02 + 29 0.1661790348E+03 -0.1678617426E+04 0.1899952723E+02 + 29 0.1661971929E+03 -0.1678360429E+04 0.1900216714E+02 + 29 0.1662203312E+03 -0.1678469393E+04 0.1900055608E+02 + 29 0.1662439048E+03 -0.1678195820E+04 0.1900363119E+02 + 29 0.1661707787E+03 -0.1678632760E+04 0.1900239768E+02 + 29 0.1661791683E+03 -0.1678985737E+04 0.1899345244E+02 + 29 0.1662611628E+03 -0.1678584893E+04 0.1899944342E+02 + 29 0.1661856561E+03 -0.1679082813E+04 0.1899463456E+02 + 29 0.1662050273E+03 -0.1678314381E+04 0.1900205986E+02 + 29 0.1662561267E+03 -0.1678515495E+04 0.1900119789E+02 + 29 0.1661736151E+03 -0.1678380102E+04 0.1900040903E+02 + 29 0.1662560877E+03 -0.1678235640E+04 0.1900293856E+02 + 29 0.1662452022E+03 -0.1678763758E+04 0.1899725966E+02 + 29 0.1662316126E+03 -0.1678361931E+04 0.1900217879E+02 + 29 0.1662443167E+03 -0.1678483933E+04 0.1900076400E+02 + 29 0.1661366649E+03 -0.1678647785E+04 0.1900223167E+02 + 29 0.1661897197E+03 -0.1678715675E+04 0.1899710209E+02 + 29 0.1662149378E+03 -0.1678583045E+04 0.1899689859E+02 + 29 0.1662013590E+03 -0.1678455792E+04 0.1899919070E+02 + 29 0.1662318781E+03 -0.1678841970E+04 0.1899639911E+02 + 29 0.1662026712E+03 -0.1678782727E+04 0.1899927457E+02 + 29 0.1662016019E+03 -0.1678518638E+04 0.1900022870E+02 + 29 0.1661749834E+03 -0.1679094273E+04 0.1899305370E+02 + 29 0.1662659105E+03 -0.1678121080E+04 0.1900437438E+02 + 29 0.1662309659E+03 -0.1678232831E+04 0.1899984340E+02 + 29 0.1662675078E+03 -0.1678605200E+04 0.1899875365E+02 + 29 0.1662739942E+03 -0.1678014816E+04 0.1900641083E+02 + 29 0.1661634981E+03 -0.1678638640E+04 0.1899632648E+02 + 29 0.1662672954E+03 -0.1678263150E+04 0.1900161612E+02 + 29 0.1661590206E+03 -0.1678495660E+04 0.1900099616E+02 + 29 0.1661587603E+03 -0.1678537155E+04 0.1900095622E+02 + 29 0.1662923041E+03 -0.1678159149E+04 0.1900654666E+02 + 29 0.1662322756E+03 -0.1678496725E+04 0.1899736314E+02 + 29 0.1661754261E+03 -0.1678614537E+04 0.1899713827E+02 + 29 0.1662763772E+03 -0.1678557033E+04 0.1899800031E+02 + 29 0.1662773716E+03 -0.1678452793E+04 0.1900160520E+02 + 29 0.1661931448E+03 -0.1678485542E+04 0.1899697544E+02 + 29 0.1661971392E+03 -0.1678481381E+04 0.1900029883E+02 + 29 0.1661929189E+03 -0.1678498572E+04 0.1900276305E+02 + 29 0.1661925184E+03 -0.1678513080E+04 0.1899851214E+02 + 29 0.1661911509E+03 -0.1678487193E+04 0.1899823694E+02 + 29 0.1662478966E+03 -0.1678309409E+04 0.1900190597E+02 + 29 0.1661935587E+03 -0.1678689214E+04 0.1899800717E+02 + 29 0.1662189955E+03 -0.1678441040E+04 0.1900058756E+02 + 29 0.1661984260E+03 -0.1678392646E+04 0.1900119817E+02 + 29 0.1661531772E+03 -0.1678900896E+04 0.1899555270E+02 + 29 0.1662441077E+03 -0.1678026813E+04 0.1900297864E+02 + 29 0.1662355196E+03 -0.1678429508E+04 0.1899939521E+02 + 29 0.1663100091E+03 -0.1678330731E+04 0.1899980494E+02 + 29 0.1662923973E+03 -0.1678070397E+04 0.1900364702E+02 + 29 0.1662642406E+03 -0.1678273428E+04 0.1899985597E+02 + 29 0.1661921887E+03 -0.1678403691E+04 0.1900050565E+02 + 29 0.1661801527E+03 -0.1678415160E+04 0.1900020880E+02 + 29 0.1662525381E+03 -0.1678118203E+04 0.1900317222E+02 + 29 0.1662367659E+03 -0.1678220915E+04 0.1900100236E+02 + 29 0.1661598843E+03 -0.1678494618E+04 0.1899923183E+02 + 29 0.1662046337E+03 -0.1678689560E+04 0.1899831594E+02 + 29 0.1661785811E+03 -0.1678389721E+04 0.1900213987E+02 + 29 0.1662064301E+03 -0.1678424253E+04 0.1899946635E+02 + 29 0.1661896536E+03 -0.1678639739E+04 0.1899683130E+02 + 29 0.1662234885E+03 -0.1678217961E+04 0.1900493661E+02 + 29 0.1662132530E+03 -0.1678662654E+04 0.1899720975E+02 + 29 0.1662416119E+03 -0.1678353298E+04 0.1900057544E+02 + 29 0.1662217930E+03 -0.1678473541E+04 0.1899802555E+02 + 29 0.1662356331E+03 -0.1678001239E+04 0.1900528764E+02 + 29 0.1662076211E+03 -0.1678335425E+04 0.1899951768E+02 + 29 0.1661834303E+03 -0.1678535016E+04 0.1899884755E+02 + 29 0.1662336984E+03 -0.1678081456E+04 0.1900414959E+02 + 29 0.1662394814E+03 -0.1678590686E+04 0.1899821302E+02 + 29 0.1661827274E+03 -0.1678453431E+04 0.1899902185E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6300000000E+02, Etot,Ep,Ek (eV) = -0.3576779618E+06 -0.3576783710E+06 0.4091501655E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6300000000E+02 0.43963E+02 0.30000E+03 0.29478E+03 0.10000E+03 0.18571E+05 + TOTAL MOMENTUM + 0.68915E+00 -0.63937E+00 0.29007E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.1351211195E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.724997E+03 -0.181640E+01 0.295596E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.181642E+01 0.725303E+03 -0.323275E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.295557E+00 -0.323303E+00 0.726230E+03 + Pressure Internal(Hartree/bohr^3) + -0.4618877289E-02 0.1157216303E-04 -0.1883087982E-05 + 0.1157216303E-04 -0.4620831312E-02 0.2059639856E-05 + -0.1883087982E-05 0.2059639856E-05 -0.4626732217E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998474142951123 0.998582639886075 0.998658017708030 1 1 1 + 29 0.156100161791814 0.172091020552520 0.985987179594417 1 1 1 + 29 0.158796220402732 0.987537421765109 0.243038637530118 1 1 1 + 29 0.007406015963959 0.167363810562803 0.261510474460324 1 1 1 + 29 0.979926914052132 0.998914967116352 0.481429564958718 1 1 1 + 29 0.164289581257853 0.155509754613571 0.501873473275392 1 1 1 + 29 0.174779532634265 0.991953775792670 0.738156891754896 1 1 1 + 29 0.002632559308014 0.161163467911320 0.733422069361094 1 1 1 + 29 0.995913602854714 0.316893662487876 0.016588736803170 1 1 1 + 29 0.151290925931231 0.484951794028341 0.020767355656761 1 1 1 + 29 0.169282510091910 0.335368883863820 0.283517895499813 1 1 1 + 29 0.005860382417995 0.510472546738623 0.263375856585841 1 1 1 + 29 0.000259081284864 0.333258456172912 0.504259908387335 1 1 1 + 29 0.162861862900564 0.499901594306426 0.528407720000858 1 1 1 + 29 0.186738845216851 0.332027502946387 0.738985362255653 1 1 1 + 29 0.990867919208237 0.489456542762456 0.762640861004020 1 1 1 + 29 0.994382429415881 0.678948946258210 0.995562617315337 1 1 1 + 29 0.162852301734723 0.828102287588011 0.995811703008979 1 1 1 + 29 0.174574723563232 0.667897348459870 0.275709479241883 1 1 1 + 29 0.997649118159074 0.824919172047848 0.265087737872608 1 1 1 + 29 0.998050049967227 0.659808628330319 0.520592968559730 1 1 1 + 29 0.181101864031983 0.829850654611134 0.505392061964100 1 1 1 + 29 0.155581997969653 0.653930011453300 0.769871533635055 1 1 1 + 29 0.999364525954646 0.849288144675665 0.728014534108821 1 1 1 + 29 0.335611595473366 0.011671051944245 0.015974747747390 1 1 1 + 29 0.506434912539355 0.159331349842499 0.972570906469296 1 1 1 + 29 0.506202156204300 0.000371470730335 0.239704812136131 1 1 1 + 29 0.325592760234319 0.164330196426119 0.271287924390076 1 1 1 + 29 0.344300720271867 0.008984815201556 0.494722837450972 1 1 1 + 29 0.511247078710887 0.175672821148990 0.494261229033263 1 1 1 + 29 0.513881888483721 0.995203871802117 0.722074922107645 1 1 1 + 29 0.343151207492918 0.157436854057739 0.744243154216760 1 1 1 + 29 0.327661857546460 0.316602400278593 0.018749749615912 1 1 1 + 29 0.501343420321227 0.494066742637744 0.016301168427614 1 1 1 + 29 0.505516367255618 0.328470972787442 0.224915313825323 1 1 1 + 29 0.331548216660550 0.502751766773284 0.258416462174018 1 1 1 + 29 0.346443707045727 0.337121491126213 0.499373696376880 1 1 1 + 29 0.494023070022547 0.491553594528057 0.507027376249636 1 1 1 + 29 0.502731569500113 0.337592036532101 0.773735152943688 1 1 1 + 29 0.334416989150805 0.494658859735460 0.792606382848910 1 1 1 + 29 0.338370355829922 0.676078903528720 0.028459047846078 1 1 1 + 29 0.507015009155098 0.829893012895292 0.016724537335005 1 1 1 + 29 0.497387498433840 0.667164795483110 0.272430456813149 1 1 1 + 29 0.333723144739806 0.842556487855893 0.263694387464124 1 1 1 + 29 0.338680137058228 0.654440407158922 0.531122274145484 1 1 1 + 29 0.500492518277051 0.835798475586844 0.500572442689670 1 1 1 + 29 0.495500380241036 0.660448522007202 0.772861410838060 1 1 1 + 29 0.348360113774689 0.834126605735237 0.766877595491546 1 1 1 + 29 0.661550453300398 0.002313242203660 0.980766894334580 1 1 1 + 29 0.837731427753983 0.157317650435594 0.001513879820964 1 1 1 + 29 0.819455377447462 0.008327465726867 0.233661222784838 1 1 1 + 29 0.653077113885738 0.164737976279220 0.240006158870287 1 1 1 + 29 0.676827767568394 0.007954207204440 0.489624897744814 1 1 1 + 29 0.824674624268899 0.175630814520758 0.502675248945324 1 1 1 + 29 0.822826123191255 0.992675496408768 0.741230913553398 1 1 1 + 29 0.677697394672379 0.180672485781517 0.754580422110222 1 1 1 + 29 0.679620938264430 0.333068429715184 0.995743932342998 1 1 1 + 29 0.847458298806085 0.499502627160916 0.020916782677649 1 1 1 + 29 0.819051370946946 0.323171018494482 0.254476062401742 1 1 1 + 29 0.660033768841187 0.507196589094351 0.238338852168914 1 1 1 + 29 0.662655908980196 0.346535771181960 0.513267971961084 1 1 1 + 29 0.836619558675807 0.495530170991883 0.478144596753671 1 1 1 + 29 0.834845305882709 0.340505339487730 0.756985033458013 1 1 1 + 29 0.668638250800631 0.511398886290275 0.740997888686850 1 1 1 + 29 0.674761591635388 0.665048916228740 0.989887317013005 1 1 1 + 29 0.830837739953205 0.842810858247645 0.016305720628833 1 1 1 + 29 0.828322685568384 0.673608203996610 0.240554724016498 1 1 1 + 29 0.664726131627416 0.838314427296526 0.266339397080178 1 1 1 + 29 0.672838026850084 0.660819886184089 0.494866419760990 1 1 1 + 29 0.834405413052545 0.821983313688529 0.497078742846904 1 1 1 + 29 0.833211710238187 0.673196918440185 0.764434223552384 1 1 1 + 29 0.664219120567791 0.831237826486872 0.754672508043118 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001525857048877 -0.001417360113925 -0.001341982291970 1 1 1 + 29 0.156100161791814 0.172091020552520 -0.014012820405583 1 1 1 + 29 0.158796220402732 -0.012462578234892 0.243038637530119 1 1 1 + 29 0.007406015963958 0.167363810562803 0.261510474460324 1 1 1 + 29 -0.020073085947870 -0.001085032883649 0.481429564958717 1 1 1 + 29 0.164289581257852 0.155509754613571 0.501873473275391 1 1 1 + 29 0.174779532634264 -0.008046224207330 0.738156891754897 1 1 1 + 29 0.002632559308014 0.161163467911320 0.733422069361094 1 1 1 + 29 -0.004086397145285 0.316893662487876 0.016588736803171 1 1 1 + 29 0.151290925931231 0.484951794028341 0.020767355656761 1 1 1 + 29 0.169282510091910 0.335368883863820 0.283517895499813 1 1 1 + 29 0.005860382417995 0.510472546738623 0.263375856585840 1 1 1 + 29 0.000259081284864 0.333258456172913 0.504259908387334 1 1 1 + 29 0.162861862900564 0.499901594306426 0.528407720000858 1 1 1 + 29 0.186738845216852 0.332027502946388 0.738985362255654 1 1 1 + 29 -0.009132080791763 0.489456542762455 0.762640861004020 1 1 1 + 29 -0.005617570584119 0.678948946258210 -0.004437382684662 1 1 1 + 29 0.162852301734724 0.828102287588011 -0.004188296991022 1 1 1 + 29 0.174574723563231 0.667897348459870 0.275709479241884 1 1 1 + 29 -0.002350881840927 0.824919172047848 0.265087737872607 1 1 1 + 29 -0.001949950032772 0.659808628330321 0.520592968559730 1 1 1 + 29 0.181101864031983 0.829850654611134 0.505392061964099 1 1 1 + 29 0.155581997969652 0.653930011453300 0.769871533635055 1 1 1 + 29 -0.000635474045354 0.849288144675665 0.728014534108822 1 1 1 + 29 0.335611595473365 0.011671051944244 0.015974747747390 1 1 1 + 29 0.506434912539354 0.159331349842498 -0.027429093530703 1 1 1 + 29 0.506202156204301 0.000371470730335 0.239704812136132 1 1 1 + 29 0.325592760234319 0.164330196426118 0.271287924390076 1 1 1 + 29 0.344300720271867 0.008984815201557 0.494722837450971 1 1 1 + 29 0.511247078710886 0.175672821148989 0.494261229033264 1 1 1 + 29 0.513881888483721 -0.004796128197884 0.722074922107645 1 1 1 + 29 0.343151207492917 0.157436854057740 0.744243154216761 1 1 1 + 29 0.327661857546460 0.316602400278592 0.018749749615912 1 1 1 + 29 0.501343420321227 0.494066742637745 0.016301168427614 1 1 1 + 29 0.505516367255619 0.328470972787443 0.224915313825323 1 1 1 + 29 0.331548216660550 0.502751766773284 0.258416462174017 1 1 1 + 29 0.346443707045727 0.337121491126213 0.499373696376880 1 1 1 + 29 0.494023070022548 0.491553594528057 0.507027376249636 1 1 1 + 29 0.502731569500113 0.337592036532101 0.773735152943688 1 1 1 + 29 0.334416989150806 0.494658859735459 0.792606382848909 1 1 1 + 29 0.338370355829922 0.676078903528720 0.028459047846078 1 1 1 + 29 0.507015009155098 0.829893012895291 0.016724537335005 1 1 1 + 29 0.497387498433841 0.667164795483110 0.272430456813149 1 1 1 + 29 0.333723144739806 0.842556487855893 0.263694387464124 1 1 1 + 29 0.338680137058228 0.654440407158920 0.531122274145484 1 1 1 + 29 0.500492518277051 0.835798475586844 0.500572442689670 1 1 1 + 29 0.495500380241036 0.660448522007203 0.772861410838059 1 1 1 + 29 0.348360113774688 0.834126605735237 0.766877595491545 1 1 1 + 29 0.661550453300396 0.002313242203660 -0.019233105665420 1 1 1 + 29 0.837731427753983 0.157317650435593 0.001513879820963 1 1 1 + 29 0.819455377447463 0.008327465726867 0.233661222784838 1 1 1 + 29 0.653077113885737 0.164737976279220 0.240006158870287 1 1 1 + 29 0.676827767568394 0.007954207204441 0.489624897744814 1 1 1 + 29 0.824674624268900 0.175630814520758 0.502675248945325 1 1 1 + 29 0.822826123191255 -0.007324503591231 0.741230913553398 1 1 1 + 29 0.677697394672379 0.180672485781518 0.754580422110221 1 1 1 + 29 0.679620938264430 0.333068429715184 -0.004256067657002 1 1 1 + 29 0.847458298806086 0.499502627160916 0.020916782677649 1 1 1 + 29 0.819051370946947 0.323171018494482 0.254476062401742 1 1 1 + 29 0.660033768841187 0.507196589094350 0.238338852168915 1 1 1 + 29 0.662655908980196 0.346535771181960 0.513267971961085 1 1 1 + 29 0.836619558675807 0.495530170991883 0.478144596753671 1 1 1 + 29 0.834845305882709 0.340505339487731 0.756985033458014 1 1 1 + 29 0.668638250800631 0.511398886290275 0.740997888686850 1 1 1 + 29 0.674761591635388 0.665048916228741 -0.010112682986994 1 1 1 + 29 0.830837739953205 0.842810858247644 0.016305720628833 1 1 1 + 29 0.828322685568384 0.673608203996609 0.240554724016498 1 1 1 + 29 0.664726131627416 0.838314427296525 0.266339397080178 1 1 1 + 29 0.672838026850084 0.660819886184089 0.494866419760990 1 1 1 + 29 0.834405413052545 0.821983313688529 0.497078742846904 1 1 1 + 29 0.833211710238187 0.673196918440185 0.764434223552384 1 1 1 + 29 0.664219120567791 0.831237826486871 0.754672508043118 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.200053311413048 0.066253627390133 0.113430000718039 + 29 -0.695110951088656 0.862583803195598 -0.341350347672500 + 29 -0.223523122012499 -0.652724186355260 -0.432314503881903 + 29 0.591909333323771 0.242146500066222 0.281057520438470 + 29 -0.568563303057536 -0.286773100566392 -0.219029762804877 + 29 -0.131993532322958 -0.131794096620034 -0.247875588120681 + 29 0.035876554631955 -0.423039789204854 -0.690057336363391 + 29 0.536779672341161 0.036677934309312 -0.487156477649903 + 29 0.164023675364450 -0.914744793167265 0.363841729465918 + 29 -0.723233998996065 -0.404832885116492 0.544475384614438 + 29 0.088625527682384 0.034489550115606 0.707762804862451 + 29 0.063917931448985 0.341386025514576 0.046062522187132 + 29 0.170497181677018 0.036370401900326 -0.064753992843168 + 29 -0.482665104220100 -0.058009044822137 0.631419351462604 + 29 0.968203891200875 0.517322849307075 -0.460870276541806 + 29 -0.533440793216134 -0.437710809313256 0.082387091503665 + 29 -0.165809265715276 0.471662324179096 -0.410583326219319 + 29 -0.307268410267269 -0.344888403513185 -0.099945731089017 + 29 0.292363700942822 0.052016231357829 0.480978254112425 + 29 -0.416896147704602 -0.084956227156432 0.381213807057434 + 29 -0.074278411391805 -0.400471767912842 0.234862900515618 + 29 0.439418897998497 -0.045555120176168 -0.494097194713931 + 29 -0.790244787726450 -0.491789167819470 0.034342760760651 + 29 -0.194085695078606 0.894958079806042 -0.799381172967315 + 29 0.383426252665551 0.586075416424447 0.566143638696871 + 29 0.288866743871993 -0.310992670730287 -0.812370051218997 + 29 0.378048319352513 -0.225989608035730 -0.574892561580892 + 29 -0.442748106462418 -0.178246185790375 0.743352153461655 + 29 0.317437669680372 0.782158332957066 -0.225203755629386 + 29 0.295200379714610 0.156955290704373 -0.462286267578163 + 29 0.406252171792013 -0.690616321565937 -0.787573059512151 + 29 0.398761494699846 -0.488994611976792 -0.018578094772360 + 29 -0.061612383797962 -0.475486348958823 0.336929301910670 + 29 0.119248231709470 -0.774434839125555 0.378014805194675 + 29 0.287955227986802 0.013050561023349 -0.982124518682403 + 29 0.040823199787333 0.365127413917072 0.185031087678326 + 29 0.321751616823963 0.437540069558674 -0.266854275222579 + 29 -0.599991078095600 -0.676220322590698 -0.016413549609697 + 29 0.181991223298636 0.068671052640676 0.682274054771617 + 29 0.277824497750399 -0.426913874152929 0.478007884403665 + 29 0.455041300482261 0.541872940508577 0.610793440214301 + 29 0.127825548307959 -0.127789575542463 0.263306354072107 + 29 -0.077144378243612 -0.036444301526594 0.372275342669490 + 29 -0.287534883105089 0.381382133371645 0.559166653420753 + 29 0.439112458625707 -0.501420568271958 0.220819310012559 + 29 -0.093370465310354 0.504850161904340 -0.054224320852204 + 29 -0.452351265194061 -0.165462496339983 0.367669506011449 + 29 0.663841707211191 -0.140040069596564 0.174548545820906 + 29 -0.267161880557154 0.219101266524750 -0.482519740745576 + 29 0.157692359193097 -0.508349065189193 0.481526684096550 + 29 -0.780608795422456 0.172436460382070 -0.695473583065582 + 29 -0.952675157397082 -0.229962969337772 0.226817588832744 + 29 0.559294487481946 0.365324647620576 -0.329168453529091 + 29 -0.471958994902765 0.169047047794929 0.151109908137990 + 29 -0.601848285646768 -0.554778341112363 -0.270274011882521 + 29 0.503480364957749 0.810654072600624 0.446795446244535 + 29 0.477809025387215 -0.470180380865283 -0.221067226351172 + 29 0.627542395440810 0.137409273901943 0.256103692813675 + 29 -0.684901548735606 -0.354497727198744 0.114300159484428 + 29 -0.619912796705628 0.558516798841345 -0.606366039581398 + 29 -0.137038413876137 0.379249096031299 0.530546609686360 + 29 0.335744633537619 -0.276260206188555 -0.682099886555265 + 29 -0.110911427745176 0.308200645911491 0.260589656360802 + 29 -0.160965928425356 0.672139084963652 -0.639707532824686 + 29 0.568480548919003 -0.093620015795111 -0.735728080354559 + 29 0.112318766390882 0.273286421578107 0.757914950334060 + 29 -0.243868629864701 0.568724408532711 -0.390141945109182 + 29 -0.129991854977480 0.449371846302684 0.552438962614483 + 29 0.456411970280158 -0.300017333936844 -0.371375820964651 + 29 0.511791617430986 -0.500855581125446 -0.265801491829207 + 29 -0.338813208249605 0.227820299542979 0.542314328201081 + 29 -0.049279049262209 0.488987160025775 0.487609275669079 + Velocity (bohr/fs) + 29 0.000973218434877 -0.000189813514341 -0.002070527215018 + 29 -0.000221463734856 -0.003217686265994 -0.000380520595552 + 29 0.000446817514579 -0.000555512691942 -0.000297378756248 + 29 -0.001368324457035 0.000958028615145 -0.000306758739658 + 29 -0.002490540172040 -0.000026035252539 -0.000574870560000 + 29 0.001141727225622 -0.001708255479256 0.002068833284607 + 29 0.000662893911421 -0.000184852888055 0.001609045251131 + 29 -0.002003896824476 -0.002285565980424 0.000193244717316 + 29 -0.001056370658654 -0.000595331796195 0.001861932293913 + 29 -0.000076315743742 -0.001244186341902 0.000368510860755 + 29 -0.001771066067472 0.000390033201464 0.002300885787249 + 29 0.000379595573691 0.000358710545773 0.001844405613765 + 29 -0.000828779355508 -0.000677505927008 -0.000957579662198 + 29 0.001435887240098 0.001285504726353 0.002197509191897 + 29 0.000940167953615 -0.002422404932092 0.000414432707756 + 29 0.000952948775514 0.000512641894118 0.002248807580016 + 29 -0.000876068093390 0.000193742181721 0.001489278607478 + 29 0.001031113738107 0.001074917558128 0.000228794997214 + 29 0.000507605976988 0.000535396034225 0.001658474994407 + 29 0.001937201198340 -0.001826869774015 0.000585536350827 + 29 0.000548737807624 -0.000119302911334 0.002252598639886 + 29 0.000691694753370 -0.001372160782019 0.003318057900513 + 29 0.001452970136773 -0.001500632905051 0.002101333072842 + 29 0.001088042347582 0.000785857332189 -0.000025956542139 + 29 -0.001540753898248 -0.000567278207422 0.000606979009941 + 29 -0.000856298296438 0.000517440878540 -0.000572773361196 + 29 -0.001076799300465 0.003042538400222 0.001476955230557 + 29 0.001005496788403 -0.001254956153500 0.000621738773018 + 29 0.001592152055867 0.000411367739714 -0.000656169613062 + 29 0.000131280028800 0.000982799300284 0.001349108379065 + 29 0.001095376444243 0.002111024545522 -0.001210108031701 + 29 0.001115472560456 0.000757908182862 -0.001914947664751 + 29 0.000246716495886 -0.001019594740690 0.000596146421282 + 29 -0.000405931481378 0.001672126221542 0.000634780165863 + 29 -0.000415892358720 -0.001268778575599 0.000298565600666 + 29 -0.000341659774167 -0.000684560695005 -0.000329699527629 + 29 0.001880090008439 -0.002208586814770 0.001966460735441 + 29 0.001615570897107 0.002000142287674 -0.000263624332022 + 29 -0.001158558209926 -0.000522335301204 0.002392125440188 + 29 -0.002130061494008 0.000265900362548 0.005564116060458 + 29 -0.001837530371502 -0.000422974936621 0.001779085843961 + 29 0.000641382965171 -0.000751229576539 0.000202497634655 + 29 0.001000909383070 -0.000229550038943 0.002518059056188 + 29 0.000319962560500 0.000621841655649 -0.001282944794278 + 29 -0.001276388967041 -0.000464512585074 0.004316143428180 + 29 0.001799946129520 -0.002387639322650 0.001431594925295 + 29 0.001988893007945 0.000304486467114 0.001753445891424 + 29 0.000470969848072 0.000305072898112 0.002327568983451 + 29 0.001072406293988 -0.000437624148598 -0.000272530160283 + 29 0.001018216155961 -0.000707584104778 -0.002670600674862 + 29 -0.000868465171183 0.000883094425989 0.001003121313847 + 29 0.001085501227165 -0.000032052082803 -0.002088403082117 + 29 0.000204075787599 0.000115046475418 -0.000219170786030 + 29 -0.000714624247258 0.002319169363929 -0.000082467696580 + 29 0.001120936018794 0.001618753113583 -0.000044044477184 + 29 0.001703562798102 -0.000243371255624 -0.002406879290276 + 29 0.000831384876411 0.003052887640943 -0.000663646719965 + 29 0.000150983861527 -0.000008644679606 0.002397936495236 + 29 0.000155877958994 -0.000437001934954 0.002013437902593 + 29 0.001492674205669 -0.000616258171107 0.001051484297086 + 29 0.001279539542959 0.001304150150903 -0.001287662436414 + 29 -0.001145954864766 -0.000354873631956 -0.001439550229578 + 29 -0.000779458392263 -0.000764708216515 0.000016377303953 + 29 0.001865642292902 -0.000056160975504 0.002279340856703 + 29 -0.001230104578675 0.000025640199858 0.001925136614263 + 29 -0.001621786956432 0.001652022546336 -0.000854007353955 + 29 -0.000285865249717 -0.001628126507252 -0.000344464368707 + 29 0.001663323557902 -0.001676777287732 0.000359133826530 + 29 -0.001661224240585 0.000714904601184 0.000647585568814 + 29 -0.003255586375102 0.000328864401074 0.000435464704257 + 29 0.001706694912295 0.000119771708013 -0.000239052402320 + 29 -0.000981967336942 -0.003983962019127 -0.002451693152930 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459055E+06 + 29 0.1661626825E+03 -0.1678735310E+04 0.1899760452E+02 + 29 0.1662293207E+03 -0.1678747418E+04 0.1899900674E+02 + 29 0.1661790516E+03 -0.1678616227E+04 0.1899948820E+02 + 29 0.1661968937E+03 -0.1678359922E+04 0.1900217565E+02 + 29 0.1662200781E+03 -0.1678470927E+04 0.1900058739E+02 + 29 0.1662426323E+03 -0.1678192111E+04 0.1900356309E+02 + 29 0.1661713371E+03 -0.1678629150E+04 0.1900241947E+02 + 29 0.1661791001E+03 -0.1678981832E+04 0.1899341194E+02 + 29 0.1662612830E+03 -0.1678594865E+04 0.1899951432E+02 + 29 0.1661860952E+03 -0.1679086753E+04 0.1899473499E+02 + 29 0.1662043649E+03 -0.1678316636E+04 0.1900205193E+02 + 29 0.1662563170E+03 -0.1678516287E+04 0.1900119105E+02 + 29 0.1661734447E+03 -0.1678382827E+04 0.1900039609E+02 + 29 0.1662560208E+03 -0.1678233793E+04 0.1900293906E+02 + 29 0.1662452331E+03 -0.1678773205E+04 0.1899728373E+02 + 29 0.1662303725E+03 -0.1678368217E+04 0.1900217987E+02 + 29 0.1662439577E+03 -0.1678487919E+04 0.1900078198E+02 + 29 0.1661369458E+03 -0.1678641026E+04 0.1900218184E+02 + 29 0.1661902758E+03 -0.1678717185E+04 0.1899712770E+02 + 29 0.1662138099E+03 -0.1678585594E+04 0.1899684706E+02 + 29 0.1662012995E+03 -0.1678463435E+04 0.1899925752E+02 + 29 0.1662314834E+03 -0.1678844514E+04 0.1899638614E+02 + 29 0.1662033248E+03 -0.1678777353E+04 0.1899931342E+02 + 29 0.1662018215E+03 -0.1678523567E+04 0.1900024046E+02 + 29 0.1661751725E+03 -0.1679086461E+04 0.1899301524E+02 + 29 0.1662654908E+03 -0.1678119754E+04 0.1900436974E+02 + 29 0.1662294901E+03 -0.1678238899E+04 0.1899980004E+02 + 29 0.1662680463E+03 -0.1678599448E+04 0.1899872893E+02 + 29 0.1662748919E+03 -0.1678012523E+04 0.1900640152E+02 + 29 0.1661639751E+03 -0.1678633890E+04 0.1899634433E+02 + 29 0.1662664756E+03 -0.1678264302E+04 0.1900161750E+02 + 29 0.1661599858E+03 -0.1678488698E+04 0.1900101468E+02 + 29 0.1661589868E+03 -0.1678542729E+04 0.1900102089E+02 + 29 0.1662921390E+03 -0.1678163281E+04 0.1900659500E+02 + 29 0.1662317246E+03 -0.1678503329E+04 0.1899738053E+02 + 29 0.1661747794E+03 -0.1678617884E+04 0.1899709156E+02 + 29 0.1662753474E+03 -0.1678556298E+04 0.1899798350E+02 + 29 0.1662755663E+03 -0.1678454508E+04 0.1900152341E+02 + 29 0.1661932086E+03 -0.1678492725E+04 0.1899697030E+02 + 29 0.1661977281E+03 -0.1678480337E+04 0.1900031255E+02 + 29 0.1661930111E+03 -0.1678502622E+04 0.1900280987E+02 + 29 0.1661917662E+03 -0.1678514902E+04 0.1899847346E+02 + 29 0.1661912179E+03 -0.1678482129E+04 0.1899821502E+02 + 29 0.1662473611E+03 -0.1678316301E+04 0.1900191966E+02 + 29 0.1661935554E+03 -0.1678691404E+04 0.1899801148E+02 + 29 0.1662184529E+03 -0.1678442603E+04 0.1900055897E+02 + 29 0.1661987080E+03 -0.1678392004E+04 0.1900123826E+02 + 29 0.1661531168E+03 -0.1678901091E+04 0.1899553165E+02 + 29 0.1662425491E+03 -0.1678028095E+04 0.1900299076E+02 + 29 0.1662353393E+03 -0.1678424734E+04 0.1899935352E+02 + 29 0.1663100895E+03 -0.1678327489E+04 0.1899981081E+02 + 29 0.1662918465E+03 -0.1678067236E+04 0.1900361509E+02 + 29 0.1662644963E+03 -0.1678277454E+04 0.1899987687E+02 + 29 0.1661942965E+03 -0.1678394882E+04 0.1900051945E+02 + 29 0.1661800401E+03 -0.1678412777E+04 0.1900021955E+02 + 29 0.1662521476E+03 -0.1678110223E+04 0.1900311320E+02 + 29 0.1662354604E+03 -0.1678224316E+04 0.1900099669E+02 + 29 0.1661604525E+03 -0.1678492691E+04 0.1899926258E+02 + 29 0.1662059972E+03 -0.1678690621E+04 0.1899837357E+02 + 29 0.1661789145E+03 -0.1678392765E+04 0.1900219969E+02 + 29 0.1662064870E+03 -0.1678423202E+04 0.1899947710E+02 + 29 0.1661903077E+03 -0.1678637240E+04 0.1899680253E+02 + 29 0.1662235322E+03 -0.1678213124E+04 0.1900492247E+02 + 29 0.1662126581E+03 -0.1678670221E+04 0.1899722162E+02 + 29 0.1662414595E+03 -0.1678350823E+04 0.1900056646E+02 + 29 0.1662210262E+03 -0.1678481539E+04 0.1899804191E+02 + 29 0.1662355449E+03 -0.1677997480E+04 0.1900527326E+02 + 29 0.1662075006E+03 -0.1678330575E+04 0.1899949611E+02 + 29 0.1661839644E+03 -0.1678526934E+04 0.1899888373E+02 + 29 0.1662326841E+03 -0.1678083399E+04 0.1900416468E+02 + 29 0.1662388933E+03 -0.1678591251E+04 0.1899821150E+02 + 29 0.1661815639E+03 -0.1678447394E+04 0.1899895825E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6400000000E+02, Etot,Ep,Ek (eV) = -0.3576779505E+06 -0.3576783860E+06 0.4354500814E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6400000000E+02 0.46789E+02 0.30000E+03 0.29091E+03 0.10000E+03 0.18618E+05 + TOTAL MOMENTUM + 0.69899E+00 -0.64818E+00 0.29399E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2392500494E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725055E+03 -0.179536E+01 0.279841E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.179537E+01 0.725356E+03 -0.327879E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.279837E+00 -0.327877E+00 0.726317E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619251527E-02 0.1143808963E-04 -0.1782823571E-05 + 0.1143808963E-04 -0.4621166090E-02 0.2088875939E-05 + -0.1782823571E-05 0.2088875939E-05 -0.4627290277E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998523266894462 0.998572868576017 0.998504522930679 1 1 1 + 29 0.156094158903041 0.171927199639598 0.985962767012477 1 1 1 + 29 0.158819694028657 0.987514741147532 0.243021294279434 1 1 1 + 29 0.007334777954992 0.167409099451995 0.261484963507908 1 1 1 + 29 0.979808752930721 0.998915694377881 0.481389574009250 1 1 1 + 29 0.164346493141227 0.155426903972441 0.502028252736801 1 1 1 + 29 0.174811789771052 0.991947667001281 0.738282484742538 1 1 1 + 29 0.002530538534890 0.161051129065717 0.733441390716698 1 1 1 + 29 0.995860652965589 0.316870860207513 0.016721884694318 1 1 1 + 29 0.151292237524933 0.484893609043113 0.020788755614735 1 1 1 + 29 0.169195038939900 0.335387769797474 0.283679727287781 1 1 1 + 29 0.005878550848005 0.510487751994552 0.263511046263546 1 1 1 + 29 0.000217247074054 0.333224977601074 0.504190148611350 1 1 1 + 29 0.162935650726047 0.499965039922192 0.528562747765055 1 1 1 + 29 0.186778184437938 0.331905094799536 0.739020678426900 1 1 1 + 29 0.990918378901736 0.489484741143773 0.762805417298192 1 1 1 + 29 0.994340626356933 0.678955151192958 0.995676470888938 1 1 1 + 29 0.162905014057275 0.828157410912781 0.995829580578412 1 1 1 + 29 0.174597573120607 0.667923240404781 0.275826433180066 1 1 1 + 29 0.997747030462601 0.824830177336019 0.265126813338011 1 1 1 + 29 0.998077478748451 0.659805576354712 0.520756205435766 1 1 1 + 29 0.181132713529448 0.829783683165194 0.505641314007679 1 1 1 + 29 0.155658772939534 0.653859858173535 0.770025745472434 1 1 1 + 29 0.999419239078674 0.849320428465616 0.728021004059854 1 1 1 + 29 0.335533358556761 0.011639137443561 0.016013462037423 1 1 1 + 29 0.506390901635597 0.159358898037952 0.972537289309008 1 1 1 + 29 0.506146708873938 0.000522253903931 0.239819481540242 1 1 1 + 29 0.325645163071511 0.164269899876382 0.271325866854532 1 1 1 + 29 0.344376579979343 0.008999522548381 0.494676930946769 1 1 1 + 29 0.511251453687508 0.175719920103492 0.494365313795396 1 1 1 + 29 0.513932766018915 0.995312221075439 0.721994163359491 1 1 1 + 29 0.343203122873333 0.157477438502550 0.744102487443096 1 1 1 + 29 0.327674386904701 0.316555722842833 0.018790069746590 1 1 1 + 29 0.501322680405372 0.494154154384406 0.016343899748301 1 1 1 + 29 0.505493959916543 0.328408661586627 0.224947570835331 1 1 1 + 29 0.331531176629091 0.502715644839137 0.258390270291516 1 1 1 + 29 0.346533656879723 0.337010126001799 0.499521144361178 1 1 1 + 29 0.494106489298003 0.491656405612764 0.507008156374575 1 1 1 + 29 0.502673482846118 0.337565941696101 0.773903963402076 1 1 1 + 29 0.334310590967922 0.494674882636501 0.793010662725518 1 1 1 + 29 0.338277064749225 0.676054374451392 0.028583513039151 1 1 1 + 29 0.507045568857485 0.829857066141596 0.016736672811357 1 1 1 + 29 0.497437121416263 0.667153793190026 0.272611780288043 1 1 1 + 29 0.333740844812174 0.842584317376275 0.263594154103713 1 1 1 + 29 0.338614475267128 0.654421131790515 0.531437450389101 1 1 1 + 29 0.500581438845133 0.835677859481768 0.500678317680660 1 1 1 + 29 0.495601075239732 0.660464610083453 0.772986538461255 1 1 1 + 29 0.348378570780313 0.834142544914057 0.767046979334442 1 1 1 + 29 0.661604910310385 0.002290250314448 0.980751905182355 1 1 1 + 29 0.837780258375232 0.157286503429569 0.001312385809015 1 1 1 + 29 0.819418243538351 0.008369567040389 0.233742301426450 1 1 1 + 29 0.653137003527764 0.164738011482257 0.239850160609900 1 1 1 + 29 0.676833866869630 0.007957296060602 0.489612226189980 1 1 1 + 29 0.824642877720212 0.175743363616567 0.502667598742486 1 1 1 + 29 0.822885298901478 0.992758755784727 0.741230506759261 1 1 1 + 29 0.677777417790419 0.180654886059965 0.754398691223163 1 1 1 + 29 0.679658369790713 0.333221426848599 0.995697432470768 1 1 1 + 29 0.847461317590678 0.499501242996103 0.021090487801140 1 1 1 + 29 0.819063801282474 0.323152065510811 0.254622970633113 1 1 1 + 29 0.660111300565893 0.507162465234582 0.238422554295550 1 1 1 + 29 0.662719614336245 0.346597075533073 0.513167691577436 1 1 1 + 29 0.836561015629881 0.495514698786853 0.478045854888847 1 1 1 + 29 0.834807856860974 0.340465684988442 0.756983506597829 1 1 1 + 29 0.668730865428838 0.511391435190845 0.741172260128691 1 1 1 + 29 0.674697295554969 0.665050827836153 0.990036640075725 1 1 1 + 29 0.830757423771167 0.842889962496817 0.016234956127556 1 1 1 + 29 0.828310371128469 0.673524387498939 0.240533475136348 1 1 1 + 29 0.664808608237032 0.838229059052026 0.266360023797538 1 1 1 + 29 0.672753372118584 0.660857041163233 0.494917948308416 1 1 1 + 29 0.834242184931616 0.822002941016698 0.497113561356173 1 1 1 + 29 0.833297773022046 0.673201199918649 0.764410954455656 1 1 1 + 29 0.664171309955052 0.831039038701720 0.754487052876587 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001476733105538 -0.001427131423983 -0.001495477069321 1 1 1 + 29 0.156094158903040 0.171927199639599 -0.014037232987523 1 1 1 + 29 0.158819694028657 -0.012485258852469 0.243021294279435 1 1 1 + 29 0.007334777954991 0.167409099451995 0.261484963507908 1 1 1 + 29 -0.020191247069281 -0.001084305622119 0.481389574009249 1 1 1 + 29 0.164346493141226 0.155426903972440 0.502028252736801 1 1 1 + 29 0.174811789771051 -0.008052332998718 0.738282484742539 1 1 1 + 29 0.002530538534890 0.161051129065717 0.733441390716699 1 1 1 + 29 -0.004139347034411 0.316870860207513 0.016721884694319 1 1 1 + 29 0.151292237524934 0.484893609043113 0.020788755614734 1 1 1 + 29 0.169195038939900 0.335387769797475 0.283679727287781 1 1 1 + 29 0.005878550848005 0.510487751994553 0.263511046263546 1 1 1 + 29 0.000217247074054 0.333224977601075 0.504190148611349 1 1 1 + 29 0.162935650726047 0.499965039922192 0.528562747765055 1 1 1 + 29 0.186778184437939 0.331905094799537 0.739020678426900 1 1 1 + 29 -0.009081621098264 0.489484741143773 0.762805417298193 1 1 1 + 29 -0.005659373643066 0.678955151192958 -0.004323529111061 1 1 1 + 29 0.162905014057276 0.828157410912781 -0.004170419421588 1 1 1 + 29 0.174597573120606 0.667923240404781 0.275826433180066 1 1 1 + 29 -0.002252969537400 0.824830177336019 0.265126813338010 1 1 1 + 29 -0.001922521251548 0.659805576354714 0.520756205435765 1 1 1 + 29 0.181132713529448 0.829783683165195 0.505641314007678 1 1 1 + 29 0.155658772939533 0.653859858173535 0.770025745472434 1 1 1 + 29 -0.000580760921327 0.849320428465616 0.728021004059855 1 1 1 + 29 0.335533358556761 0.011639137443561 0.016013462037423 1 1 1 + 29 0.506390901635596 0.159358898037952 -0.027462710690991 1 1 1 + 29 0.506146708873939 0.000522253903930 0.239819481540242 1 1 1 + 29 0.325645163071510 0.164269899876381 0.271325866854532 1 1 1 + 29 0.344376579979343 0.008999522548382 0.494676930946769 1 1 1 + 29 0.511251453687507 0.175719920103492 0.494365313795397 1 1 1 + 29 0.513932766018915 -0.004687778924561 0.721994163359491 1 1 1 + 29 0.343203122873332 0.157477438502551 0.744102487443097 1 1 1 + 29 0.327674386904700 0.316555722842833 0.018790069746590 1 1 1 + 29 0.501322680405373 0.494154154384406 0.016343899748301 1 1 1 + 29 0.505493959916543 0.328408661586628 0.224947570835331 1 1 1 + 29 0.331531176629091 0.502715644839137 0.258390270291515 1 1 1 + 29 0.346533656879723 0.337010126001798 0.499521144361178 1 1 1 + 29 0.494106489298004 0.491656405612764 0.507008156374575 1 1 1 + 29 0.502673482846118 0.337565941696102 0.773903963402076 1 1 1 + 29 0.334310590967923 0.494674882636500 0.793010662725517 1 1 1 + 29 0.338277064749225 0.676054374451392 0.028583513039151 1 1 1 + 29 0.507045568857485 0.829857066141596 0.016736672811356 1 1 1 + 29 0.497437121416264 0.667153793190026 0.272611780288043 1 1 1 + 29 0.333740844812173 0.842584317376275 0.263594154103713 1 1 1 + 29 0.338614475267128 0.654421131790513 0.531437450389101 1 1 1 + 29 0.500581438845133 0.835677859481768 0.500678317680659 1 1 1 + 29 0.495601075239732 0.660464610083454 0.772986538461255 1 1 1 + 29 0.348378570780313 0.834142544914057 0.767046979334442 1 1 1 + 29 0.661604910310383 0.002290250314448 -0.019248094817645 1 1 1 + 29 0.837780258375232 0.157286503429568 0.001312385809015 1 1 1 + 29 0.819418243538352 0.008369567040389 0.233742301426450 1 1 1 + 29 0.653137003527763 0.164738011482257 0.239850160609901 1 1 1 + 29 0.676833866869631 0.007957296060602 0.489612226189980 1 1 1 + 29 0.824642877720212 0.175743363616567 0.502667598742486 1 1 1 + 29 0.822885298901477 -0.007241244215273 0.741230506759261 1 1 1 + 29 0.677777417790420 0.180654886059966 0.754398691223161 1 1 1 + 29 0.679658369790714 0.333221426848599 -0.004302567529231 1 1 1 + 29 0.847461317590678 0.499501242996103 0.021090487801140 1 1 1 + 29 0.819063801282475 0.323152065510811 0.254622970633113 1 1 1 + 29 0.660111300565893 0.507162465234582 0.238422554295551 1 1 1 + 29 0.662719614336246 0.346597075533073 0.513167691577437 1 1 1 + 29 0.836561015629880 0.495514698786853 0.478045854888847 1 1 1 + 29 0.834807856860974 0.340465684988442 0.756983506597831 1 1 1 + 29 0.668730865428838 0.511391435190845 0.741172260128691 1 1 1 + 29 0.674697295554969 0.665050827836153 -0.009963359924274 1 1 1 + 29 0.830757423771167 0.842889962496816 0.016234956127556 1 1 1 + 29 0.828310371128468 0.673524387498939 0.240533475136348 1 1 1 + 29 0.664808608237031 0.838229059052026 0.266360023797538 1 1 1 + 29 0.672753372118584 0.660857041163233 0.494917948308415 1 1 1 + 29 0.834242184931616 0.822002941016698 0.497113561356173 1 1 1 + 29 0.833297773022046 0.673201199918649 0.764410954455656 1 1 1 + 29 0.664171309955051 0.831039038701719 0.754487052876587 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.194667342410826 0.069401159710755 0.103420598999755 + 29 -0.693349552739522 0.850704597422873 -0.341678164110940 + 29 -0.216065684049154 -0.654610379140005 -0.439586673019939 + 29 0.583899038435517 0.251022605975670 0.275221380974582 + 29 -0.574228056862029 -0.285661965839423 -0.214453181683743 + 29 -0.123230446349372 -0.134887614461430 -0.236099407811156 + 29 0.032149278401343 -0.424398421137829 -0.685457525657206 + 29 0.530263809148107 0.029285786263365 -0.482726780312081 + 29 0.157389892334842 -0.914961561733231 0.369936970298340 + 29 -0.718560453546489 -0.402886477616914 0.537753523404726 + 29 0.074736047562065 0.038449326144704 0.709838254788455 + 29 0.060631900062122 0.339378829961266 0.048636889115439 + 29 0.166969422349384 0.031237190693191 -0.076408021675886 + 29 -0.477676342278988 -0.046043647371159 0.633422930466495 + 29 0.971522775583603 0.509391411924881 -0.458327003338130 + 29 -0.525511567636588 -0.428969014048168 0.087552711056703 + 29 -0.171434426532357 0.468442184148526 -0.405995748514501 + 29 -0.302507904216389 -0.338150711963214 -0.100349216433122 + 29 0.291382054684642 0.054957354255317 0.479559038356109 + 29 -0.405795465128027 -0.089048317400370 0.376191697158416 + 29 -0.072193722840730 -0.402035996253274 0.238521991164544 + 29 0.434053333957641 -0.050611855897478 -0.484955216014230 + 29 -0.783605338713918 -0.499446993879801 0.030596186783548 + 29 -0.186919154027726 0.897528116152808 -0.795226408214541 + 29 0.376105946355984 0.581511563977016 0.570464439429732 + 29 0.280519288270501 -0.302528661356325 -0.814164416870683 + 29 0.368840766261887 -0.208945000163967 -0.566452137129079 + 29 -0.435034453727592 -0.186704862796219 0.745544652493122 + 29 0.321661400938070 0.791328534333306 -0.230509585890551 + 29 0.284076335878031 0.156542116238947 -0.453629298659914 + 29 0.404416249371395 -0.679525298774318 -0.790689243554611 + 29 0.400349950972115 -0.482548510816651 -0.029461304395151 + 29 -0.054116179080702 -0.472056931922941 0.332421625855934 + 29 0.113106359075960 -0.768446470319335 0.369582685334681 + 29 0.284244069228820 0.007317744227135 -0.977565518851218 + 29 0.039445552374986 0.365430439970948 0.175021200277498 + 29 0.324911907194293 0.422757706945131 -0.257855002134248 + 29 -0.593131608703329 -0.665201274819561 -0.023008504859000 + 29 0.174510356275284 0.059570745051886 0.691698957787511 + 29 0.271869332087794 -0.427556896718597 0.488130739008585 + 29 0.444802833103379 0.539089978543040 0.612256461678685 + 29 0.127483840514352 -0.133963693391304 0.255642452884193 + 29 -0.065666127779889 -0.036643369007368 0.382475574680169 + 29 -0.287768084975394 0.382922133474753 0.548238963089699 + 29 0.431127143348815 -0.497930879316673 0.228450267862432 + 29 -0.082109885042877 0.494902478771051 -0.050161375488759 + 29 -0.441045567098834 -0.161130465883440 0.371624487804900 + 29 0.659238965847268 -0.140284910725489 0.178379665711310 + 29 -0.257068535528027 0.218464986914579 -0.478008703373102 + 29 0.163412123144361 -0.511081407863347 0.470616454311184 + 29 -0.785309898122044 0.172972750599652 -0.685492507520193 + 29 -0.946729375903687 -0.233325116615956 0.222049858842102 + 29 0.558296558372186 0.363981480119105 -0.328450603706936 + 29 -0.472837267163073 0.180063654570792 0.152431288673084 + 29 -0.592945994981262 -0.542501486184363 -0.268350664184505 + 29 0.516753222166377 0.806765740626586 0.431218054022681 + 29 0.479562197095313 -0.458445739305274 -0.223070566229884 + 29 0.624124569615463 0.138483147444333 0.263022138576873 + 29 -0.683805007915223 -0.352540693355481 0.129516441510374 + 29 -0.608625089501676 0.558278777997267 -0.602431977327287 + 29 -0.123985089937885 0.379782432513737 0.520526264890180 + 29 0.328436621838955 -0.282536003608378 -0.690931287666816 + 29 -0.122447776099804 0.297636264734994 0.258729045516269 + 29 -0.157908122116044 0.671760707218225 -0.632764575693924 + 29 0.558451484192264 -0.094302372242511 -0.731358917992623 + 29 0.103611849515631 0.282244206875771 0.750761203274644 + 29 -0.246682621298567 0.556245559568131 -0.395033174428621 + 29 -0.117299518205658 0.437802803575525 0.557238759747482 + 29 0.448977550834600 -0.290300753711999 -0.374287124186541 + 29 0.492897989311060 -0.498230937903043 -0.264443256115512 + 29 -0.330205248602747 0.228678273710877 0.535512064086132 + 29 -0.054981195391297 0.466495836389600 0.474684545426179 + Velocity (bohr/fs) + 29 0.001043471378610 -0.000211989652931 -0.002130016506872 + 29 -0.000023927972462 -0.003508926282287 -0.000287040899904 + 29 0.000516390022969 -0.000374239129808 -0.000175487321353 + 29 -0.001556772361623 0.000899828551215 -0.000391280546078 + 29 -0.002359357305889 0.000056292805875 -0.000520079045800 + 29 0.001194123734659 -0.001692975246862 0.002166882850050 + 29 0.000662086316197 -0.000064964067822 0.001829613434886 + 29 -0.002185281121359 -0.002326186636832 0.000335963088612 + 29 -0.001117166367164 -0.000339148806840 0.001781275422366 + 29 0.000130898144651 -0.001144445687760 0.000217207473363 + 29 -0.001818755554765 0.000384803965707 0.002127429479416 + 29 0.000366769682950 0.000265261107155 0.001855818610450 + 29 -0.000888797599799 -0.000696487939981 -0.000950217223779 + 29 0.001594132332362 0.001318022080512 0.002044710950190 + 29 0.000672784842421 -0.002603657489304 0.000552839067206 + 29 0.001118867275034 0.000644798697575 0.002254854384222 + 29 -0.000839274827685 0.000060589616625 0.001627485070001 + 29 0.001133216825808 0.001188198597276 0.000260838034064 + 29 0.000430195506605 0.000527228360703 0.001542297384556 + 29 0.002082384101441 -0.001826589417887 0.000484102717309 + 29 0.000577359212369 -0.000005012079601 0.002214867556681 + 29 0.000574940679343 -0.001376937375526 0.003504610685445 + 29 0.001700062520439 -0.001377873878287 0.002120539903109 + 29 0.001157876254128 0.000537642317972 0.000204014687884 + 29 -0.001671420808753 -0.000743641167855 0.000451065247493 + 29 -0.000950189238380 0.000613096878145 -0.000345629534911 + 29 -0.001199328397505 0.003146750901225 0.001661903034351 + 29 0.001145962074336 -0.001219315252032 0.000415141390217 + 29 0.001521500567746 0.000189690317543 -0.000599273145192 + 29 0.000049395518102 0.000950887910109 0.001499756077304 + 29 0.000993185416492 0.002337645557967 -0.000998606928000 + 29 0.001015224204620 0.000908547998142 -0.001934059866469 + 29 0.000266788609725 -0.000896602638856 0.000507575687582 + 29 -0.000445014966042 0.001917726888429 0.000535433110988 + 29 -0.000504198355464 -0.001288981054700 0.000585683969303 + 29 -0.000357901700593 -0.000799394894464 -0.000386190544422 + 29 0.001812263028441 -0.002362893469615 0.002069001262321 + 29 0.001809883218820 0.002221106549359 -0.000261516580726 + 29 -0.001225812175446 -0.000547964344742 0.002226211972454 + 29 -0.002238436405729 0.000392937019306 0.005500261822051 + 29 -0.001992501223102 -0.000584862854972 0.001626631833084 + 29 0.000613231588873 -0.000723641804992 0.000130295703576 + 29 0.001035153255843 -0.000222116095024 0.002443298930303 + 29 0.000407411818918 0.000519905466359 -0.001460351131405 + 29 -0.001419449974775 -0.000326485987273 0.004309968056798 + 29 0.001849778931779 -0.002564524604406 0.001466147792616 + 29 0.002144991755041 0.000355801636156 0.001670516542137 + 29 0.000286271803157 0.000349713120174 0.002308256502698 + 29 0.001162714918552 -0.000506779453723 -0.000137499405188 + 29 0.000985687815181 -0.000569964052482 -0.002844458675582 + 29 -0.000654099255623 0.000845217323110 0.001216233868146 + 29 0.001374617476062 0.000034428985758 -0.002181647958313 + 29 0.000045427731952 0.000011270947799 -0.000127166213362 + 29 -0.000587880098343 0.002300294013739 -0.000127432931715 + 29 0.001308760761196 0.001799265230230 0.000033155027016 + 29 0.001579376059938 -0.000480301414494 -0.002566442370741 + 29 0.000704412820436 0.003228549495087 -0.000608523937476 + 29 -0.000027752318377 -0.000048612049153 0.002355575792255 + 29 0.000355693835375 -0.000340822633116 0.002005612003820 + 29 0.001690429992328 -0.000785951170394 0.001240386909631 + 29 0.001334648534312 0.001212257692795 -0.001456996278602 + 29 -0.001257478476819 -0.000278989087734 -0.001260813946888 + 29 -0.000756355871082 -0.000862618112203 -0.000058410039545 + 29 0.001937080543485 -0.000251037222907 0.002494144311082 + 29 -0.001409612462489 0.000053132428007 0.002163231546541 + 29 -0.001675038694154 0.001594256122790 -0.001083537738122 + 29 -0.000218899182610 -0.001812765690217 -0.000235740157036 + 29 0.001721670092969 -0.001827731276864 0.000203738180370 + 29 -0.001814597592871 0.000809895436174 0.000764098529897 + 29 -0.003444992320181 0.000477645850285 0.000517977068920 + 29 0.001826545527029 0.000055464653030 -0.000397985196164 + 29 -0.000980266742664 -0.004176169423254 -0.002624039290689 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661632911E+03 -0.1678729299E+04 0.1899757341E+02 + 29 0.1662282948E+03 -0.1678748088E+04 0.1899896814E+02 + 29 0.1661792364E+03 -0.1678624111E+04 0.1899952572E+02 + 29 0.1661965507E+03 -0.1678359953E+04 0.1900219277E+02 + 29 0.1662196810E+03 -0.1678471017E+04 0.1900059529E+02 + 29 0.1662411967E+03 -0.1678189018E+04 0.1900350419E+02 + 29 0.1661721104E+03 -0.1678632288E+04 0.1900249450E+02 + 29 0.1661791539E+03 -0.1678981664E+04 0.1899340658E+02 + 29 0.1662610740E+03 -0.1678597439E+04 0.1899951545E+02 + 29 0.1661864563E+03 -0.1679089777E+04 0.1899484931E+02 + 29 0.1662036834E+03 -0.1678321325E+04 0.1900204484E+02 + 29 0.1662563561E+03 -0.1678514642E+04 0.1900115495E+02 + 29 0.1661731638E+03 -0.1678381616E+04 0.1900036088E+02 + 29 0.1662558602E+03 -0.1678234167E+04 0.1900293535E+02 + 29 0.1662449398E+03 -0.1678770949E+04 0.1899719983E+02 + 29 0.1662289246E+03 -0.1678371121E+04 0.1900215105E+02 + 29 0.1662433721E+03 -0.1678487898E+04 0.1900076109E+02 + 29 0.1661371979E+03 -0.1678632471E+04 0.1900214294E+02 + 29 0.1661907722E+03 -0.1678714565E+04 0.1899711507E+02 + 29 0.1662126924E+03 -0.1678592769E+04 0.1899682377E+02 + 29 0.1662012088E+03 -0.1678471370E+04 0.1899932678E+02 + 29 0.1662310867E+03 -0.1678851429E+04 0.1899639267E+02 + 29 0.1662040338E+03 -0.1678776769E+04 0.1899939590E+02 + 29 0.1662017594E+03 -0.1678520340E+04 0.1900018485E+02 + 29 0.1661752483E+03 -0.1679075556E+04 0.1899299252E+02 + 29 0.1662649879E+03 -0.1678121305E+04 0.1900437516E+02 + 29 0.1662277911E+03 -0.1678243099E+04 0.1899976220E+02 + 29 0.1662684491E+03 -0.1678595566E+04 0.1899872482E+02 + 29 0.1662756799E+03 -0.1678012206E+04 0.1900642473E+02 + 29 0.1661645273E+03 -0.1678632232E+04 0.1899638988E+02 + 29 0.1662655785E+03 -0.1678270215E+04 0.1900165970E+02 + 29 0.1661609999E+03 -0.1678480693E+04 0.1900103080E+02 + 29 0.1661592064E+03 -0.1678545593E+04 0.1900107433E+02 + 29 0.1662917189E+03 -0.1678167276E+04 0.1900662014E+02 + 29 0.1662310549E+03 -0.1678508499E+04 0.1899737745E+02 + 29 0.1661740211E+03 -0.1678615842E+04 0.1899701005E+02 + 29 0.1662741386E+03 -0.1678555024E+04 0.1899796246E+02 + 29 0.1662735801E+03 -0.1678457660E+04 0.1900146430E+02 + 29 0.1661931046E+03 -0.1678497521E+04 0.1899694291E+02 + 29 0.1661985007E+03 -0.1678483934E+04 0.1900032435E+02 + 29 0.1661928910E+03 -0.1678497594E+04 0.1900278490E+02 + 29 0.1661910941E+03 -0.1678520965E+04 0.1899845546E+02 + 29 0.1661914445E+03 -0.1678483926E+04 0.1899822785E+02 + 29 0.1662465115E+03 -0.1678316076E+04 0.1900187797E+02 + 29 0.1661932582E+03 -0.1678682404E+04 0.1899793265E+02 + 29 0.1662177828E+03 -0.1678442452E+04 0.1900053031E+02 + 29 0.1661991638E+03 -0.1678394755E+04 0.1900129138E+02 + 29 0.1661530506E+03 -0.1678902517E+04 0.1899552139E+02 + 29 0.1662410140E+03 -0.1678035538E+04 0.1900304338E+02 + 29 0.1662351310E+03 -0.1678421614E+04 0.1899932914E+02 + 29 0.1663100031E+03 -0.1678326606E+04 0.1899984393E+02 + 29 0.1662912043E+03 -0.1678067011E+04 0.1900359818E+02 + 29 0.1662645697E+03 -0.1678280964E+04 0.1899988821E+02 + 29 0.1661963896E+03 -0.1678383134E+04 0.1900051886E+02 + 29 0.1661800605E+03 -0.1678417387E+04 0.1900027618E+02 + 29 0.1662515133E+03 -0.1678099764E+04 0.1900303266E+02 + 29 0.1662340476E+03 -0.1678228774E+04 0.1900099613E+02 + 29 0.1661612776E+03 -0.1678497538E+04 0.1899934524E+02 + 29 0.1662072596E+03 -0.1678685139E+04 0.1899839470E+02 + 29 0.1661790620E+03 -0.1678385602E+04 0.1900219091E+02 + 29 0.1662065664E+03 -0.1678422332E+04 0.1899947716E+02 + 29 0.1661910528E+03 -0.1678637510E+04 0.1899679380E+02 + 29 0.1662235259E+03 -0.1678211346E+04 0.1900494457E+02 + 29 0.1662118219E+03 -0.1678673396E+04 0.1899719353E+02 + 29 0.1662410706E+03 -0.1678346777E+04 0.1900055979E+02 + 29 0.1662201344E+03 -0.1678488163E+04 0.1899803604E+02 + 29 0.1662354334E+03 -0.1677998129E+04 0.1900529862E+02 + 29 0.1662075003E+03 -0.1678331219E+04 0.1899951554E+02 + 29 0.1661844334E+03 -0.1678518151E+04 0.1899893033E+02 + 29 0.1662317487E+03 -0.1678093191E+04 0.1900422041E+02 + 29 0.1662383651E+03 -0.1678599932E+04 0.1899826636E+02 + 29 0.1661803150E+03 -0.1678440749E+04 0.1899890282E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6500000000E+02, Etot,Ep,Ek (eV) = -0.3576779298E+06 -0.3576784077E+06 0.4778304914E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6500000000E+02 0.51343E+02 0.30000E+03 0.28722E+03 0.10000E+03 0.18670E+05 + TOTAL MOMENTUM + 0.71637E+00 -0.66400E+00 0.30109E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.3415063269E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725050E+03 -0.177378E+01 0.264254E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.177379E+01 0.725352E+03 -0.325568E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.264259E+00 -0.325575E+00 0.726331E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619218037E-02 0.1130057837E-04 -0.1683550659E-05 + 0.1130057837E-04 -0.4621138591E-02 0.2074182137E-05 + -0.1683550659E-05 0.2074182137E-05 -0.4627378841E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998576062986122 0.998561934006365 0.998345946824180 1 1 1 + 29 0.156097824650766 0.171748289647933 0.985945124940359 1 1 1 + 29 0.158846658287559 0.987500868328196 0.243012926704262 1 1 1 + 29 0.007253959763055 0.167451700426688 0.261453147549733 1 1 1 + 29 0.979696466160486 0.998920465460496 0.481353367648992 1 1 1 + 29 0.164406216112747 0.155344394930545 0.502190945484660 1 1 1 + 29 0.174844201260451 0.991947430491589 0.738424950279272 1 1 1 + 29 0.002419114135546 0.160936259931972 0.733471291654755 1 1 1 + 29 0.995804484734586 0.316860536463557 0.016849713276191 1 1 1 + 29 0.151303711278062 0.484840011427550 0.020799178944502 1 1 1 + 29 0.169104864941696 0.335406469210631 0.283829587355640 1 1 1 + 29 0.005896206284072 0.510498455854943 0.263647754457130 1 1 1 + 29 0.000172268858251 0.333190427402143 0.504120691095864 1 1 1 + 29 0.163017568199664 0.500030330809726 0.528707292680875 1 1 1 + 29 0.186804558811007 0.331773193275919 0.739066359269420 1 1 1 + 29 0.990977203462859 0.489519522837589 0.762971222012194 1 1 1 + 29 0.994300454077059 0.678954864289096 0.995801061807485 1 1 1 + 29 0.162962987567527 0.828218343710970 0.995849918654524 1 1 1 + 29 0.174616742483912 0.667948844968617 0.275935442799633 1 1 1 + 29 0.997852512966878 0.824740761732800 0.265158664253872 1 1 1 + 29 0.998106442957335 0.659808138780400 0.520917471057150 1 1 1 + 29 0.181158020794269 0.829716163614656 0.505905526038500 1 1 1 + 29 0.155748049895117 0.653795428984841 0.770182216092054 1 1 1 + 29 0.999477620372725 0.849340658357390 0.728044424508149 1 1 1 + 29 0.335448341098767 0.011598417528573 0.016040833775364 1 1 1 + 29 0.506342103745154 0.159391233473770 0.972520267934761 1 1 1 + 29 0.506085012989109 0.000678826512738 0.239948299239227 1 1 1 + 29 0.325704690946669 0.164211101014678 0.271348747177200 1 1 1 + 29 0.344449331335185 0.009003343015734 0.494635037333233 1 1 1 + 29 0.511251903369269 0.175765698185261 0.494480959820839 1 1 1 + 29 0.513978896887100 0.995432199020255 0.721928615191415 1 1 1 + 29 0.343250368513132 0.157525595584979 0.743959793139509 1 1 1 + 29 0.327687915860084 0.316514825502508 0.018824115045914 1 1 1 + 29 0.501299953924501 0.494254054715100 0.016379615277040 1 1 1 + 29 0.505467120179858 0.328345072837619 0.225001122979086 1 1 1 + 29 0.331513258965879 0.502673686667502 0.258359881004744 1 1 1 + 29 0.346620718044853 0.336890697843273 0.499676827855222 1 1 1 + 29 0.494199848576121 0.491770538913776 0.506989061189529 1 1 1 + 29 0.502611839508103 0.337538514656619 0.774061317522996 1 1 1 + 29 0.334198352088503 0.494697239470239 0.793412231800164 1 1 1 + 29 0.338175740243373 0.676021777627741 0.028697367329618 1 1 1 + 29 0.507074905944106 0.829822331897611 0.016743627090998 1 1 1 + 29 0.497488606004425 0.667143100513183 0.272788427023346 1 1 1 + 29 0.333762938286323 0.842607269108176 0.263480429935232 1 1 1 + 29 0.338541493685660 0.654408517962983 0.531753731947108 1 1 1 + 29 0.500673193604935 0.835547988182210 0.500787249493289 1 1 1 + 29 0.495709890189492 0.660483274580156 0.773106159914938 1 1 1 + 29 0.348388075089963 0.834160763618413 0.767215780498388 1 1 1 + 29 0.661664020330239 0.002263743021680 0.980746749156940 1 1 1 + 29 0.837827703836568 0.157261979760415 0.001097135288656 1 1 1 + 29 0.819391488949519 0.008410021493052 0.233839414445314 1 1 1 + 29 0.653211378288330 0.164741339096356 0.239686523409996 1 1 1 + 29 0.676832204677188 0.007955308083121 0.489606266493614 1 1 1 + 29 0.824617203661658 0.175855493463751 0.502656578616947 1 1 1 + 29 0.822953955104350 0.992851237860808 0.741235771130112 1 1 1 + 29 0.677851658667162 0.180625572815835 0.754204410029375 1 1 1 + 29 0.679689741090060 0.333383775094350 0.995654776882277 1 1 1 + 29 0.847455588125833 0.499497879027088 0.021261900481710 1 1 1 + 29 0.819086112990565 0.323137728980837 0.254769906655377 1 1 1 + 29 0.660198879918994 0.507119822091022 0.238520582516053 1 1 1 + 29 0.662786269455929 0.346654177253282 0.513054505955088 1 1 1 + 29 0.836496735709126 0.495502921008636 0.477959873620537 1 1 1 + 29 0.834771429570974 0.340421084116678 0.756976475743738 1 1 1 + 29 0.668827453227105 0.511374366477783 0.741363308305477 1 1 1 + 29 0.674623909132104 0.665054105886102 0.990204254266084 1 1 1 + 29 0.830674132205227 0.842966575637853 0.016146970413269 1 1 1 + 29 0.828301304807196 0.673431143900492 0.240520185486431 1 1 1 + 29 0.664894294051159 0.838135905451532 0.266369246968110 1 1 1 + 29 0.672660787824686 0.660898991919898 0.494978368613407 1 1 1 + 29 0.834068926834482 0.822029967274604 0.497154632193860 1 1 1 + 29 0.833390116266238 0.673202335895319 0.764375914336692 1 1 1 + 29 0.664123373983104 0.830829923268338 0.754288057378974 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001423937013878 -0.001438065993635 -0.001654053175821 1 1 1 + 29 0.156097824650766 0.171748289647933 -0.014054875059641 1 1 1 + 29 0.158846658287559 -0.012499131671804 0.243012926704262 1 1 1 + 29 0.007253959763054 0.167451700426688 0.261453147549733 1 1 1 + 29 -0.020303533839515 -0.001079534539504 0.481353367648992 1 1 1 + 29 0.164406216112746 0.155344394930545 0.502190945484660 1 1 1 + 29 0.174844201260451 -0.008052569508410 0.738424950279273 1 1 1 + 29 0.002419114135546 0.160936259931972 0.733471291654755 1 1 1 + 29 -0.004195515265414 0.316860536463557 0.016849713276191 1 1 1 + 29 0.151303711278063 0.484840011427551 0.020799178944502 1 1 1 + 29 0.169104864941695 0.335406469210632 0.283829587355641 1 1 1 + 29 0.005896206284072 0.510498455854943 0.263647754457129 1 1 1 + 29 0.000172268858250 0.333190427402144 0.504120691095864 1 1 1 + 29 0.163017568199663 0.500030330809726 0.528707292680875 1 1 1 + 29 0.186804558811007 0.331773193275921 0.739066359269420 1 1 1 + 29 -0.009022796537140 0.489519522837589 0.762971222012195 1 1 1 + 29 -0.005699545922940 0.678954864289096 -0.004198938192514 1 1 1 + 29 0.162962987567528 0.828218343710971 -0.004150081345477 1 1 1 + 29 0.174616742483912 0.667948844968617 0.275935442799633 1 1 1 + 29 -0.002147487033123 0.824740761732800 0.265158664253871 1 1 1 + 29 -0.001893557042664 0.659808138780402 0.520917471057149 1 1 1 + 29 0.181158020794270 0.829716163614656 0.505905526038499 1 1 1 + 29 0.155748049895116 0.653795428984840 0.770182216092054 1 1 1 + 29 -0.000522379627275 0.849340658357390 0.728044424508150 1 1 1 + 29 0.335448341098766 0.011598417528573 0.016040833775365 1 1 1 + 29 0.506342103745153 0.159391233473769 -0.027479732065238 1 1 1 + 29 0.506085012989110 0.000678826512738 0.239948299239227 1 1 1 + 29 0.325704690946668 0.164211101014677 0.271348747177200 1 1 1 + 29 0.344449331335185 0.009003343015735 0.494635037333233 1 1 1 + 29 0.511251903369269 0.175765698185260 0.494480959820840 1 1 1 + 29 0.513978896887100 -0.004567800979745 0.721928615191415 1 1 1 + 29 0.343250368513131 0.157525595584980 0.743959793139510 1 1 1 + 29 0.327687915860083 0.316514825502507 0.018824115045914 1 1 1 + 29 0.501299953924502 0.494254054715100 0.016379615277040 1 1 1 + 29 0.505467120179859 0.328345072837620 0.225001122979087 1 1 1 + 29 0.331513258965879 0.502673686667502 0.258359881004743 1 1 1 + 29 0.346620718044853 0.336890697843272 0.499676827855221 1 1 1 + 29 0.494199848576122 0.491770538913776 0.506989061189530 1 1 1 + 29 0.502611839508103 0.337538514656619 0.774061317522996 1 1 1 + 29 0.334198352088503 0.494697239470238 0.793412231800163 1 1 1 + 29 0.338175740243373 0.676021777627741 0.028697367329618 1 1 1 + 29 0.507074905944106 0.829822331897610 0.016743627090998 1 1 1 + 29 0.497488606004425 0.667143100513183 0.272788427023347 1 1 1 + 29 0.333762938286322 0.842607269108176 0.263480429935232 1 1 1 + 29 0.338541493685660 0.654408517962981 0.531753731947108 1 1 1 + 29 0.500673193604935 0.835547988182210 0.500787249493289 1 1 1 + 29 0.495709890189492 0.660483274580157 0.773106159914937 1 1 1 + 29 0.348388075089963 0.834160763618413 0.767215780498387 1 1 1 + 29 0.661664020330238 0.002263743021680 -0.019253250843059 1 1 1 + 29 0.837827703836568 0.157261979760414 0.001097135288655 1 1 1 + 29 0.819391488949520 0.008410021493053 0.233839414445314 1 1 1 + 29 0.653211378288330 0.164741339096356 0.239686523409996 1 1 1 + 29 0.676832204677189 0.007955308083121 0.489606266493614 1 1 1 + 29 0.824617203661658 0.175855493463751 0.502656578616948 1 1 1 + 29 0.822953955104349 -0.007148762139191 0.741235771130112 1 1 1 + 29 0.677851658667162 0.180625572815835 0.754204410029374 1 1 1 + 29 0.679689741090061 0.333383775094350 -0.004345223117723 1 1 1 + 29 0.847455588125833 0.499497879027088 0.021261900481710 1 1 1 + 29 0.819086112990566 0.323137728980837 0.254769906655377 1 1 1 + 29 0.660198879918993 0.507119822091022 0.238520582516053 1 1 1 + 29 0.662786269455929 0.346654177253282 0.513054505955088 1 1 1 + 29 0.836496735709125 0.495502921008636 0.477959873620537 1 1 1 + 29 0.834771429570974 0.340421084116679 0.756976475743740 1 1 1 + 29 0.668827453227105 0.511374366477783 0.741363308305477 1 1 1 + 29 0.674623909132103 0.665054105886103 -0.009795745733915 1 1 1 + 29 0.830674132205227 0.842966575637852 0.016146970413268 1 1 1 + 29 0.828301304807196 0.673431143900492 0.240520185486431 1 1 1 + 29 0.664894294051158 0.838135905451532 0.266369246968109 1 1 1 + 29 0.672660787824686 0.660898991919898 0.494978368613407 1 1 1 + 29 0.834068926834481 0.822029967274604 0.497154632193860 1 1 1 + 29 0.833390116266238 0.673202335895320 0.764375914336692 1 1 1 + 29 0.664123373983103 0.830829923268337 0.754288057378974 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.188667794659066 0.072432508290565 0.092422398174850 + 29 -0.690472412471640 0.837490659329901 -0.343250562667255 + 29 -0.208052816632134 -0.656598642914791 -0.447052447868805 + 29 0.574846656331482 0.260857805349334 0.268865547201207 + 29 -0.579668446757141 -0.282764824432101 -0.210671953509592 + 29 -0.114274865223510 -0.137021882305535 -0.224503866888330 + 29 0.028805835628662 -0.425972428903297 -0.681471877640063 + 29 0.523917107763642 0.021740044256482 -0.478165630844945 + 29 0.150001068286659 -0.914129768137671 0.375932711165228 + 29 -0.712941420884865 -0.400488704031713 0.529579433326833 + 29 0.060519074840615 0.043730120814133 0.709797312192767 + 29 0.056150150399198 0.337361950816192 0.049712413317089 + 29 0.162941487757317 0.025325396337564 -0.089407128093803 + 29 -0.472007471110566 -0.033015971825268 0.633361946333550 + 29 0.975975899986164 0.501409083161740 -0.455634573812223 + 29 -0.517178743275579 -0.419663542636544 0.092398758495906 + 29 -0.177191343252600 0.465494304153871 -0.400798751261511 + 29 -0.297531831086373 -0.331776626807107 -0.100398149882353 + 29 0.289242247653087 0.058050270638036 0.476789955511337 + 29 -0.393182238068148 -0.092465258973205 0.368990641521909 + 29 -0.070676550841647 -0.402259307361199 0.239746765609829 + 29 0.428192605355838 -0.055961376304497 -0.476257130935272 + 29 -0.777254378742843 -0.506606513181311 0.025643098402427 + 29 -0.178741459995744 0.898400012250520 -0.790253792439382 + 29 0.368476689089999 0.575847326569854 0.576039986520063 + 29 0.271629148849399 -0.294191582748553 -0.814155635330706 + 29 0.356474405465413 -0.192497360059808 -0.555673424347724 + 29 -0.426687449420395 -0.195610374222599 0.746038710501479 + 29 0.325482385534306 0.800542490894818 -0.236946167197102 + 29 0.271548883717162 0.156544819398241 -0.443893664252625 + 29 0.401179727417754 -0.667688355543463 -0.792175867460081 + 29 0.402198149534999 -0.474341024438889 -0.039951246144451 + 29 -0.046142662233672 -0.467554714528815 0.326686628099000 + 29 0.106701145285107 -0.760680233063659 0.359584865025740 + 29 0.279758442168053 0.000761332204634 -0.971643818926885 + 29 0.037849571497412 0.365764113118623 0.162933578989926 + 29 0.327063919167163 0.406440905538372 -0.248055436113470 + 29 -0.584901384706089 -0.652393117812060 -0.029270107967556 + 29 0.166695180220869 0.049949491158372 0.701215051227936 + 29 0.262530929738005 -0.424629723053038 0.497231139187427 + 29 0.434073680361917 0.536906481206946 0.614099629544981 + 29 0.126446357101333 -0.140124407558969 0.246596360250822 + 29 -0.053681631255868 -0.036330636517521 0.392973190075377 + 29 -0.288556182948704 0.383683900082455 0.535643218018730 + 29 0.420659426328384 -0.493922994824245 0.235216395593431 + 29 -0.069693648672635 0.483395547421749 -0.046128480608811 + 29 -0.427437483360769 -0.155289377128056 0.375650828130890 + 29 0.652657576828947 -0.140836674735303 0.182021318238108 + 29 -0.246142626592144 0.218613885952354 -0.473449883682525 + 29 0.168613935309066 -0.512038738098989 0.458962290557089 + 29 -0.788864657497643 0.173052887538420 -0.675126286980062 + 29 -0.939406443549440 -0.236390208901451 0.217784371126876 + 29 0.556812819782748 0.361709135597738 -0.327213648001834 + 29 -0.475126270165318 0.191878805847345 0.154384874562532 + 29 -0.583600879693387 -0.529708505432241 -0.265366349206764 + 29 0.530585677009782 0.800476701382245 0.414306593042748 + 29 0.480902860132347 -0.444799231015434 -0.223618427135437 + 29 0.620242328880434 0.141216011385430 0.270731569200078 + 29 -0.682781998274794 -0.351334639217717 0.145205810195105 + 29 -0.596050562440362 0.556991295098692 -0.597855490153884 + 29 -0.110907141964447 0.380499535968297 0.509682277497706 + 29 0.319664019325747 -0.289377334783440 -0.700592056117224 + 29 -0.133788923091691 0.287975441190572 0.257125602415149 + 29 -0.154659957201885 0.672001539746123 -0.626293698872351 + 29 0.546412222637769 -0.094146187038754 -0.727090159099600 + 29 0.095934455840441 0.289305581534547 0.743570150711012 + 29 -0.249636835075705 0.541725521651535 -0.401354640598600 + 29 -0.103606162393315 0.425757642941140 0.560168519268713 + 29 0.441180893693349 -0.279486647284300 -0.378201685544112 + 29 0.472832181506959 -0.493828608472549 -0.262543700631256 + 29 -0.320716257611711 0.229234537163626 0.526380739246796 + 29 -0.060339255741490 0.443609383657190 0.458629756076522 + Velocity (bohr/fs) + 29 0.001124399202208 -0.000237717251733 -0.002210030687685 + 29 0.000176424447720 -0.003839020808318 -0.000194539415313 + 29 0.000590476514183 -0.000192912825219 -0.000050996126003 + 29 -0.001762719706126 0.000847292244539 -0.000479757044081 + 29 -0.002248941866428 0.000140191848717 -0.000470944150212 + 29 0.001257524972520 -0.001694488657278 0.002286233097754 + 29 0.000669267798586 0.000056937236012 0.002072395943461 + 29 -0.002391264727816 -0.002389923468627 0.000483620513311 + 29 -0.001188851548160 -0.000081775961553 0.001716107672830 + 29 0.000341922781735 -0.001055507479282 0.000067489658129 + 29 -0.001882435255502 0.000382189360024 0.001972812502702 + 29 0.000358694063001 0.000173421126964 0.001886476270114 + 29 -0.000958222816734 -0.000721566091271 -0.000949149958097 + 29 0.001770628418389 0.001361417061144 0.001910284988627 + 29 0.000406298062848 -0.002813473077911 0.000698933685910 + 29 0.001297359575608 0.000783634273397 0.002283325878181 + 29 -0.000808976910028 -0.000073551396863 0.001784041162579 + 29 0.001247783451357 0.001314244312853 0.000296302786854 + 29 0.000356305532679 0.000523586244160 0.001440781130139 + 29 0.002248820421496 -0.001844463796817 0.000387624157476 + 29 0.000612084631387 0.000111650743422 0.002199054923119 + 29 0.000463664021900 -0.001394804962845 0.003729042330501 + 29 0.001967866800761 -0.001265159035546 0.002163722103565 + 29 0.001239008002408 0.000289891246068 0.000439167568913 + 29 -0.001820007588668 -0.000929697441524 0.000295514474181 + 29 -0.001053370063834 0.000714586977000 -0.000117565735362 + 29 -0.001333685966077 0.003281238131037 0.001865078817108 + 29 0.001298833738876 -0.001193328156946 0.000208615051629 + 29 0.001464377517700 -0.000036857077300 -0.000545909476225 + 29 -0.000030085520340 0.000928452928036 0.001666393084558 + 29 0.000900262029139 0.002589867159013 -0.000792954848844 + 29 0.000923277032887 0.001069489159079 -0.001970813747317 + 29 0.000287806456109 -0.000781881370775 0.000424163529817 + 29 -0.000487707047167 0.002186194186454 0.000442522857290 + 29 -0.000598300876631 -0.001321366396498 0.000882892548898 + 29 -0.000377791474323 -0.000924921893937 -0.000444613270763 + 29 0.001761479081046 -0.002540510327520 0.002192559968305 + 29 0.002024760087980 0.002466205460809 -0.000260258231434 + 29 -0.001305038077058 -0.000577135530031 0.002077866968696 + 29 -0.002370234668787 0.000526189899160 0.005490373693087 + 29 -0.002168362416642 -0.000755260487087 0.001487952507746 + 29 0.000591209965319 -0.000701366788354 0.000060525376796 + 29 0.001077548523869 -0.000216898691689 0.002389866961864 + 29 0.000500959812623 0.000421183124286 -0.001653093437617 + 29 -0.001577501442670 -0.000190373926250 0.004347007830018 + 29 0.001916612693279 -0.002768673223875 0.001515631430274 + 29 0.002323036319521 0.000410361618599 0.001602462703514 + 29 0.000102715570085 0.000399000341779 0.002311819727400 + 29 0.001263936260450 -0.000582515082417 -0.000002676517215 + 29 0.000961345528770 -0.000435207850671 -0.003048311736463 + 29 -0.000441366909990 0.000815440841803 0.001443247286668 + 29 0.001681771507641 0.000103465635971 -0.002298340059800 + 29 -0.000115386840285 -0.000093826868173 -0.000035042635878 + 29 -0.000464470515030 0.002301988599662 -0.000175068580249 + 29 0.001511287328517 0.001998519421200 0.000111453914462 + 29 0.001465545861483 -0.000725304379534 -0.002751358649321 + 29 0.000582009810256 0.003437879508783 -0.000558399620119 + 29 -0.000209107195649 -0.000090401669527 0.002335113912485 + 29 0.000562736146510 -0.000246872396415 0.002014287397277 + 29 0.001906282871607 -0.000966920643915 0.001444704975646 + 29 0.001401073113421 0.001131218691766 -0.001641863901720 + 29 -0.001382032531671 -0.000202702537315 -0.001089294071081 + 29 -0.000737465049729 -0.000968537319353 -0.000134726842052 + 29 0.002029371399090 -0.000452231138856 0.002737355261135 + 29 -0.001604172679284 0.000081781862869 0.002427381223362 + 29 -0.001744573458700 0.001549871121248 -0.001326753111803 + 29 -0.000152133854465 -0.002016087316983 -0.000125812511330 + 29 0.001795435416441 -0.001997378717384 0.000046423387213 + 29 -0.001987789051731 0.000912240281839 0.000891862779031 + 29 -0.003668636316911 0.000633259564559 0.000607038555085 + 29 0.001965288945826 -0.000009681519491 -0.000561809787006 + 29 -0.000987258978567 -0.004409441856276 -0.002823097373433 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459069E+06 + 29 0.1661639328E+03 -0.1678721538E+04 0.1899756508E+02 + 29 0.1662271743E+03 -0.1678748127E+04 0.1899890623E+02 + 29 0.1661792713E+03 -0.1678627517E+04 0.1899953891E+02 + 29 0.1661962517E+03 -0.1678365069E+04 0.1900224385E+02 + 29 0.1662193793E+03 -0.1678476435E+04 0.1900061940E+02 + 29 0.1662397972E+03 -0.1678196657E+04 0.1900352456E+02 + 29 0.1661726666E+03 -0.1678620919E+04 0.1900247108E+02 + 29 0.1661790395E+03 -0.1678978920E+04 0.1899340828E+02 + 29 0.1662606482E+03 -0.1678596711E+04 0.1899946145E+02 + 29 0.1661866576E+03 -0.1679077452E+04 0.1899480847E+02 + 29 0.1662028351E+03 -0.1678323592E+04 0.1900202168E+02 + 29 0.1662563259E+03 -0.1678513139E+04 0.1900113535E+02 + 29 0.1661729302E+03 -0.1678385288E+04 0.1900038589E+02 + 29 0.1662558277E+03 -0.1678242176E+04 0.1900299220E+02 + 29 0.1662444220E+03 -0.1678766813E+04 0.1899710458E+02 + 29 0.1662272977E+03 -0.1678370822E+04 0.1900210274E+02 + 29 0.1662426873E+03 -0.1678487122E+04 0.1900071732E+02 + 29 0.1661375699E+03 -0.1678625526E+04 0.1900215279E+02 + 29 0.1661911781E+03 -0.1678709856E+04 0.1899709220E+02 + 29 0.1662114980E+03 -0.1678602799E+04 0.1899681027E+02 + 29 0.1662010197E+03 -0.1678474430E+04 0.1899934070E+02 + 29 0.1662304357E+03 -0.1678852867E+04 0.1899636031E+02 + 29 0.1662045371E+03 -0.1678762161E+04 0.1899937127E+02 + 29 0.1662017589E+03 -0.1678520583E+04 0.1900012459E+02 + 29 0.1661754963E+03 -0.1679072529E+04 0.1899304718E+02 + 29 0.1662644213E+03 -0.1678124941E+04 0.1900438489E+02 + 29 0.1662260972E+03 -0.1678253412E+04 0.1899978189E+02 + 29 0.1662687732E+03 -0.1678596256E+04 0.1899876737E+02 + 29 0.1662764482E+03 -0.1678020412E+04 0.1900651008E+02 + 29 0.1661650905E+03 -0.1678627288E+04 0.1899641288E+02 + 29 0.1662644693E+03 -0.1678273366E+04 0.1900165045E+02 + 29 0.1661620402E+03 -0.1678470211E+04 0.1900106196E+02 + 29 0.1661593757E+03 -0.1678541295E+04 0.1900105259E+02 + 29 0.1662909121E+03 -0.1678163658E+04 0.1900658438E+02 + 29 0.1662300517E+03 -0.1678506465E+04 0.1899730437E+02 + 29 0.1661733558E+03 -0.1678621995E+04 0.1899702447E+02 + 29 0.1662728785E+03 -0.1678558823E+04 0.1899798852E+02 + 29 0.1662713494E+03 -0.1678461011E+04 0.1900142064E+02 + 29 0.1661928039E+03 -0.1678495917E+04 0.1899687870E+02 + 29 0.1661992243E+03 -0.1678481267E+04 0.1900028475E+02 + 29 0.1661927362E+03 -0.1678491192E+04 0.1900275711E+02 + 29 0.1661903345E+03 -0.1678524970E+04 0.1899844532E+02 + 29 0.1661916035E+03 -0.1678480644E+04 0.1899822293E+02 + 29 0.1662455076E+03 -0.1678317477E+04 0.1900185712E+02 + 29 0.1661932121E+03 -0.1678684778E+04 0.1899792869E+02 + 29 0.1662169826E+03 -0.1678441914E+04 0.1900052213E+02 + 29 0.1661995280E+03 -0.1678391458E+04 0.1900129283E+02 + 29 0.1661528969E+03 -0.1678895878E+04 0.1899545690E+02 + 29 0.1662394028E+03 -0.1678045610E+04 0.1900311139E+02 + 29 0.1662348224E+03 -0.1678421082E+04 0.1899936050E+02 + 29 0.1663098130E+03 -0.1678330442E+04 0.1899991057E+02 + 29 0.1662905363E+03 -0.1678074768E+04 0.1900364832E+02 + 29 0.1662645144E+03 -0.1678283567E+04 0.1899988786E+02 + 29 0.1661986887E+03 -0.1678376620E+04 0.1900058222E+02 + 29 0.1661798976E+03 -0.1678414174E+04 0.1900027244E+02 + 29 0.1662510934E+03 -0.1678106181E+04 0.1900308207E+02 + 29 0.1662325837E+03 -0.1678238456E+04 0.1900102720E+02 + 29 0.1661620953E+03 -0.1678497132E+04 0.1899937498E+02 + 29 0.1662083326E+03 -0.1678667737E+04 0.1899834454E+02 + 29 0.1661791359E+03 -0.1678377343E+04 0.1900217866E+02 + 29 0.1662066765E+03 -0.1678423488E+04 0.1899948383E+02 + 29 0.1661918236E+03 -0.1678636577E+04 0.1899678489E+02 + 29 0.1662234011E+03 -0.1678208526E+04 0.1900497324E+02 + 29 0.1662107699E+03 -0.1678671860E+04 0.1899714097E+02 + 29 0.1662407632E+03 -0.1678347765E+04 0.1900058896E+02 + 29 0.1662189809E+03 -0.1678489296E+04 0.1899796516E+02 + 29 0.1662352628E+03 -0.1677999135E+04 0.1900533210E+02 + 29 0.1662075363E+03 -0.1678331692E+04 0.1899956476E+02 + 29 0.1661849558E+03 -0.1678507714E+04 0.1899898791E+02 + 29 0.1662304010E+03 -0.1678090901E+04 0.1900418742E+02 + 29 0.1662376243E+03 -0.1678603755E+04 0.1899828330E+02 + 29 0.1661793411E+03 -0.1678448373E+04 0.1899898874E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6600000000E+02, Etot,Ep,Ek (eV) = -0.3576778950E+06 -0.3576784338E+06 0.5388359955E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6600000000E+02 0.57898E+02 0.30000E+03 0.28375E+03 0.10000E+03 0.18727E+05 + TOTAL MOMENTUM + 0.74175E+00 -0.68726E+00 0.31156E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.4410669699E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725061E+03 -0.174701E+01 0.257622E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.174703E+01 0.725351E+03 -0.324822E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.257646E+00 -0.324805E+00 0.726340E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619284160E-02 0.1113007378E-04 -0.1641358980E-05 + 0.1113007378E-04 -0.4621132377E-02 0.2069353090E-05 + -0.1641358980E-05 0.2069353090E-05 -0.4627437529E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998633086346369 0.998549650862733 0.998180744207326 1 1 1 + 29 0.156111390181855 0.171552244587867 0.985934266175867 1 1 1 + 29 0.158877365545165 0.987495899457952 0.243013823134049 1 1 1 + 29 0.007162614090403 0.167491854019695 0.261414677097806 1 1 1 + 29 0.979589100015050 0.998929386838670 0.481320578724896 1 1 1 + 29 0.164469314913930 0.155261404196881 0.502363195431399 1 1 1 + 29 0.174877156788990 0.991953228029820 0.738586099401192 1 1 1 + 29 0.002296985023594 0.160817706554468 0.733512243141174 1 1 1 + 29 0.995744538488487 0.316862873194307 0.016973301633703 1 1 1 + 29 0.151325632935043 0.484790518207908 0.020798643131442 1 1 1 + 29 0.169011182523421 0.335425098022148 0.283968752556570 1 1 1 + 29 0.005913584299936 0.510504689940679 0.263787422913779 1 1 1 + 29 0.000123657978356 0.333154502637643 0.504051094179475 1 1 1 + 29 0.163108587030215 0.500098008778074 0.528842612491958 1 1 1 + 29 0.186817867346362 0.331630304430808 0.739123075130165 1 1 1 + 29 0.991045091298223 0.489561278272429 0.763139934072985 1 1 1 + 29 0.994261614026890 0.678947967468464 0.995937840368216 1 1 1 + 29 0.163026884380963 0.828285772432272 0.995872990173848 1 1 1 + 29 0.174632373286094 0.667974378785391 0.276037513631368 1 1 1 + 29 0.997966671516812 0.824650029571033 0.265183601895540 1 1 1 + 29 0.998137260717887 0.659816481221438 0.521078376163782 1 1 1 + 29 0.181177999339554 0.829647453331309 0.506187634279079 1 1 1 + 29 0.155850973408071 0.653736290786093 0.770342739794859 1 1 1 + 29 0.999540252309087 0.849348741984242 0.728085343942369 1 1 1 + 29 0.335355599416180 0.011548334405577 0.016056756141761 1 1 1 + 29 0.506288019560584 0.159428691355130 0.972520065437902 1 1 1 + 29 0.506016448498866 0.000842730628230 0.240092723374267 1 1 1 + 29 0.325772019448713 0.164153348171361 0.271356429830633 1 1 1 + 29 0.344519604926411 0.008995922737904 0.494596952929150 1 1 1 + 29 0.511248515251277 0.175810601590529 0.494609447340025 1 1 1 + 29 0.514020694116355 0.995565171977002 0.721877992163287 1 1 1 + 29 0.343293298833536 0.157581894920734 0.743813755000317 1 1 1 + 29 0.327702496803039 0.316479356919212 0.018852211474731 1 1 1 + 29 0.501275046326207 0.494367678768671 0.016408731194572 1 1 1 + 29 0.505435524198856 0.328279604457142 0.225076918280112 1 1 1 + 29 0.331494277943496 0.502625308226260 0.258325132590942 1 1 1 + 29 0.346705699573143 0.336761995754832 0.499842363551196 1 1 1 + 29 0.494304246502623 0.491897278544251 0.506970027457005 1 1 1 + 29 0.502546020494615 0.337509573186181 0.774208379588770 1 1 1 + 29 0.334079091450930 0.494726275314663 0.793815025395676 1 1 1 + 29 0.338065281984114 0.675980608574846 0.028801504294228 1 1 1 + 29 0.507103312009763 0.829788564032976 0.016745540031771 1 1 1 + 29 0.497542364988175 0.667132608814056 0.272961905776439 1 1 1 + 29 0.333789773281655 0.842625454100467 0.263351969012891 1 1 1 + 29 0.338460401568502 0.654402538073802 0.532074305186390 1 1 1 + 29 0.500768633353170 0.835407444690153 0.500900364013456 1 1 1 + 29 0.495827964919900 0.660504689877133 0.773221305938130 1 1 1 + 29 0.348388602953572 0.834181515058076 0.767385670577116 1 1 1 + 29 0.661728358270056 0.002233356386603 0.980751513061407 1 1 1 + 29 0.837874152464498 0.157243996918063 0.000865795411917 1 1 1 + 29 0.819375135474907 0.008449210699095 0.233953743179980 1 1 1 + 29 0.653301261226311 0.164748116914039 0.239513444194812 1 1 1 + 29 0.676822597100377 0.007948132041972 0.489607092297510 1 1 1 + 29 0.824597513140366 0.175968197577508 0.502641950464511 1 1 1 + 29 0.823032905503978 0.992953950077849 0.741246835223087 1 1 1 + 29 0.677920556848982 0.180584045979974 0.753995605693207 1 1 1 + 29 0.679715214368904 0.333557202650144 0.995615624594918 1 1 1 + 29 0.847440894205842 0.499492413514742 0.021432591739190 1 1 1 + 29 0.819118763412523 0.323127953619579 0.254918072147128 1 1 1 + 29 0.660297486165927 0.507068026626885 0.238634209606602 1 1 1 + 29 0.662856456376951 0.346707561040776 0.512927151660511 1 1 1 + 29 0.836426033272326 0.495494900941476 0.477886268759272 1 1 1 + 29 0.834735829055010 0.340371088480943 0.756963768552940 1 1 1 + 29 0.668929073017679 0.511347266024141 0.741573294103808 1 1 1 + 29 0.674540616891326 0.665058815425737 0.990392261560065 1 1 1 + 29 0.830587032240587 0.843041337557140 0.016040581257045 1 1 1 + 29 0.828295512298543 0.673327477359094 0.240515043078129 1 1 1 + 29 0.664983967427061 0.838033976170818 0.266366825017598 1 1 1 + 29 0.672559225854748 0.660946139170028 0.495048609929365 1 1 1 + 29 0.833883871239486 0.822064791130215 0.497202495039080 1 1 1 + 29 0.833489721712908 0.673200254329963 0.764328646976118 1 1 1 + 29 0.664074884913391 0.830608370939841 0.754073457324016 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001366913653631 -0.001450349137267 -0.001819255792674 1 1 1 + 29 0.156111390181855 0.171552244587868 -0.014065733824133 1 1 1 + 29 0.158877365545165 -0.012504100542048 0.243013823134050 1 1 1 + 29 0.007162614090402 0.167491854019695 0.261414677097806 1 1 1 + 29 -0.020410899984951 -0.001070613161330 0.481320578724896 1 1 1 + 29 0.164469314913930 0.155261404196880 0.502363195431399 1 1 1 + 29 0.174877156788989 -0.008046771970180 0.738586099401192 1 1 1 + 29 0.002296985023594 0.160817706554469 0.733512243141174 1 1 1 + 29 -0.004255461511513 0.316862873194307 0.016973301633704 1 1 1 + 29 0.151325632935043 0.484790518207909 0.020798643131442 1 1 1 + 29 0.169011182523421 0.335425098022148 0.283968752556570 1 1 1 + 29 0.005913584299936 0.510504689940680 0.263787422913778 1 1 1 + 29 0.000123657978356 0.333154502637643 0.504051094179474 1 1 1 + 29 0.163108587030215 0.500098008778074 0.528842612491959 1 1 1 + 29 0.186817867346363 0.331630304430809 0.739123075130165 1 1 1 + 29 -0.008954908701777 0.489561278272429 0.763139934072985 1 1 1 + 29 -0.005738385973109 0.678947967468464 -0.004062159631783 1 1 1 + 29 0.163026884380964 0.828285772432272 -0.004127009826152 1 1 1 + 29 0.174632373286093 0.667974378785391 0.276037513631368 1 1 1 + 29 -0.002033328483189 0.824650029571033 0.265183601895539 1 1 1 + 29 -0.001862739282113 0.659816481221440 0.521078376163782 1 1 1 + 29 0.181177999339554 0.829647453331310 0.506187634279078 1 1 1 + 29 0.155850973408070 0.653736290786092 0.770342739794860 1 1 1 + 29 -0.000459747690914 0.849348741984243 0.728085343942370 1 1 1 + 29 0.335355599416180 0.011548334405576 0.016056756141761 1 1 1 + 29 0.506288019560584 0.159428691355129 -0.027479934562098 1 1 1 + 29 0.506016448498866 0.000842730628229 0.240092723374268 1 1 1 + 29 0.325772019448713 0.164153348171360 0.271356429830633 1 1 1 + 29 0.344519604926411 0.008995922737905 0.494596952929150 1 1 1 + 29 0.511248515251276 0.175810601590528 0.494609447340026 1 1 1 + 29 0.514020694116355 -0.004434828022998 0.721877992163287 1 1 1 + 29 0.343293298833535 0.157581894920734 0.743813755000318 1 1 1 + 29 0.327702496803038 0.316479356919212 0.018852211474730 1 1 1 + 29 0.501275046326208 0.494367678768671 0.016408731194573 1 1 1 + 29 0.505435524198857 0.328279604457143 0.225076918280112 1 1 1 + 29 0.331494277943496 0.502625308226260 0.258325132590941 1 1 1 + 29 0.346705699573143 0.336761995754831 0.499842363551195 1 1 1 + 29 0.494304246502624 0.491897278544251 0.506970027457006 1 1 1 + 29 0.502546020494616 0.337509573186181 0.774208379588770 1 1 1 + 29 0.334079091450930 0.494726275314662 0.793815025395675 1 1 1 + 29 0.338065281984115 0.675980608574846 0.028801504294228 1 1 1 + 29 0.507103312009762 0.829788564032975 0.016745540031770 1 1 1 + 29 0.497542364988175 0.667132608814055 0.272961905776439 1 1 1 + 29 0.333789773281654 0.842625454100466 0.263351969012892 1 1 1 + 29 0.338460401568502 0.654402538073800 0.532074305186390 1 1 1 + 29 0.500768633353170 0.835407444690153 0.500900364013456 1 1 1 + 29 0.495827964919900 0.660504689877134 0.773221305938130 1 1 1 + 29 0.348388602953572 0.834181515058076 0.767385670577116 1 1 1 + 29 0.661728358270055 0.002233356386604 -0.019248486938592 1 1 1 + 29 0.837874152464498 0.157243996918062 0.000865795411916 1 1 1 + 29 0.819375135474908 0.008449210699095 0.233953743179980 1 1 1 + 29 0.653301261226310 0.164748116914039 0.239513444194812 1 1 1 + 29 0.676822597100378 0.007948132041972 0.489607092297510 1 1 1 + 29 0.824597513140366 0.175968197577508 0.502641950464511 1 1 1 + 29 0.823032905503978 -0.007046049922150 0.741246835223087 1 1 1 + 29 0.677920556848983 0.180584045979975 0.753995605693206 1 1 1 + 29 0.679715214368904 0.333557202650144 -0.004384375405081 1 1 1 + 29 0.847440894205842 0.499492413514742 0.021432591739190 1 1 1 + 29 0.819118763412523 0.323127953619579 0.254918072147129 1 1 1 + 29 0.660297486165926 0.507068026626884 0.238634209606603 1 1 1 + 29 0.662856456376951 0.346707561040776 0.512927151660511 1 1 1 + 29 0.836426033272326 0.495494900941475 0.477886268759272 1 1 1 + 29 0.834735829055011 0.340371088480944 0.756963768552941 1 1 1 + 29 0.668929073017679 0.511347266024141 0.741573294103808 1 1 1 + 29 0.674540616891325 0.665058815425737 -0.009607738439934 1 1 1 + 29 0.830587032240588 0.843041337557140 0.016040581257045 1 1 1 + 29 0.828295512298543 0.673327477359094 0.240515043078129 1 1 1 + 29 0.664983967427060 0.838033976170818 0.266366825017598 1 1 1 + 29 0.672559225854748 0.660946139170029 0.495048609929365 1 1 1 + 29 0.833883871239486 0.822064791130215 0.497202495039079 1 1 1 + 29 0.833489721712908 0.673200254329963 0.764328646976118 1 1 1 + 29 0.664074884913390 0.830608370939840 0.754073457324016 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.181329305071663 0.074764204079142 0.080136445364263 + 29 -0.686575971631655 0.822592448829769 -0.343351894430072 + 29 -0.200737619835309 -0.657097807840697 -0.453982612988005 + 29 0.565004307438209 0.270357496668872 0.262830469184955 + 29 -0.584694866417377 -0.279396665249214 -0.208107810473178 + 29 -0.105810877545104 -0.139705984751826 -0.212002286050596 + 29 0.026489703133139 -0.427045967181864 -0.676173709158068 + 29 0.515663744721564 0.013767263263286 -0.473345154450011 + 29 0.141636171138208 -0.912011621213618 0.380658399685676 + 29 -0.706919998703276 -0.397893184399172 0.520571081002334 + 29 0.047331692450711 0.049146407494659 0.709543361219283 + 29 0.053662324451678 0.335532347190669 0.051581696010516 + 29 0.159105746179862 0.019170051653679 -0.102217762028505 + 29 -0.464656815656743 -0.018802434489313 0.634330315044594 + 29 0.978254784075394 0.491806306847747 -0.452808111461470 + 29 -0.508827559811113 -0.410560206026286 0.097854489332802 + 29 -0.183430080667454 0.462102136753992 -0.394547482431115 + 29 -0.291442372882292 -0.325111440969243 -0.101197711389773 + 29 0.287190437109362 0.059524644848866 0.474616314678196 + 29 -0.379183395911662 -0.097191207717463 0.363299521824575 + 29 -0.069390203149503 -0.402725916135064 0.242730758880380 + 29 0.422440000471891 -0.061489714112524 -0.465268619756545 + 29 -0.768996246772147 -0.513445606401251 0.021048494489952 + 29 -0.169987452702508 0.898450247715475 -0.784682090053910 + 29 0.359938812906068 0.570966995391561 0.579747637671587 + 29 0.263610208726174 -0.285434836926919 -0.814499617803842 + 29 0.344532416977030 -0.175650354955135 -0.544278267971115 + 29 -0.418826516048386 -0.202897721321436 0.745325555247147 + 29 0.329514155363622 0.807682411101256 -0.242986189313803 + 29 0.258971658244871 0.155886377882069 -0.433324498414620 + 29 0.399203064113835 -0.652813803819875 -0.794020808439160 + 29 0.403179519521616 -0.466116512262364 -0.050459734155441 + 29 -0.039386717965671 -0.463008978902554 0.321732935121891 + 29 0.100203739936941 -0.751931882026657 0.349313295676986 + 29 0.274679245118924 -0.006047205721351 -0.964749256652935 + 29 0.035361363799775 0.365545558227596 0.151663078783630 + 29 0.329771950164274 0.388978693593343 -0.237458844666913 + 29 -0.575966081640866 -0.639501882428584 -0.035194449661208 + 29 0.159125150287651 0.040852780867524 0.709085372552380 + 29 0.254915200078826 -0.423419173227001 0.508914909613987 + 29 0.422690944815997 0.532309480239298 0.617545263598987 + 29 0.126046675411712 -0.146866974970431 0.238277297458252 + 29 -0.042002733256967 -0.035101134790682 0.404371862608823 + 29 -0.288596656858097 0.384509160301978 0.523473057570531 + 29 0.410850440562940 -0.490271316666667 0.243979276928948 + 29 -0.058831569801093 0.471378730245235 -0.043121556745847 + 29 -0.414157513057851 -0.149847640187502 0.380776948122232 + 29 0.645015685625634 -0.140600661108364 0.186289081714115 + 29 -0.235351233397647 0.218542724119437 -0.469768356913259 + 29 0.174401764758484 -0.514150845816237 0.445747885898363 + 29 -0.791397713841559 0.174475071201797 -0.663516789889552 + 29 -0.931520191395890 -0.238234426344022 0.211760727294267 + 29 0.555039417807447 0.358958556197394 -0.325828140032849 + 29 -0.475779315709199 0.204482078226232 0.155397732921565 + 29 -0.573370622385860 -0.516290726531790 -0.262450745253190 + 29 0.543689965168998 0.794443304532276 0.397798037665751 + 29 0.482469357887713 -0.430384949256560 -0.224974344632337 + 29 0.615163784048008 0.142517430565193 0.278686994958684 + 29 -0.681439383766123 -0.350003856094484 0.160312259903909 + 29 -0.582512867090085 0.555343342490685 -0.593313956370900 + 29 -0.097389510651461 0.382559482480959 0.498040839552956 + 29 0.311034274350355 -0.295257947786809 -0.709271530614396 + 29 -0.144413651763113 0.278100342087916 0.255622039742622 + 29 -0.150557990773391 0.669991046095411 -0.617916439018233 + 29 0.533808067953382 -0.094822951172944 -0.721280449609398 + 29 0.086019586653801 0.297000249271387 0.736412040473527 + 29 -0.252242547672696 0.526585526100342 -0.406326806427615 + 29 -0.090851944949628 0.413382273337973 0.564298724189557 + 29 0.432846825475748 -0.268325240314091 -0.380007203307467 + 29 0.451319034921879 -0.490679888203705 -0.260249625094172 + 29 -0.310193487142537 0.230375590662639 0.516307259149838 + 29 -0.067393701479429 0.417791089050143 0.441824160403759 + Velocity (bohr/fs) + 29 0.001217468476266 -0.000267460706057 -0.002312001747392 + 29 0.000383542478022 -0.004214702296854 -0.000101084782208 + 29 0.000670657351037 -0.000007873600041 0.000078743467185 + 29 -0.001990331446780 0.000799196462139 -0.000574029851660 + 29 -0.002157133154637 0.000227113454613 -0.000426183200772 + 29 0.001333339105097 -0.001712971725251 0.002429376397255 + 29 0.000684450058189 0.000183418538404 0.002342555456616 + 29 -0.002626079555250 -0.002478141221932 0.000639302001830 + 29 -0.001272723062649 0.000181918961417 0.001665302990527 + 29 0.000561039684684 -0.000975651361550 -0.000083441168037 + 29 -0.001963579847168 0.000381912228562 0.001834194527034 + 29 0.000355128711807 0.000081233549161 0.001937235330416 + 29 -0.001038519909223 -0.000753130482137 -0.000954158338960 + 29 0.001968858641043 0.001416281196459 0.001791628546356 + 29 0.000135182911632 -0.003056189754697 0.000855809948870 + 29 0.001492186590741 0.000932036848226 0.002334888927365 + 29 -0.000784449089310 -0.000211495046740 0.001962111190394 + 29 0.001377100578637 0.001455782979545 0.000336021608484 + 29 0.000284551214673 0.000524616915579 0.001351976106204 + 29 0.002439684536935 -0.001880866171357 0.000294209649518 + 29 0.000653794407300 0.000233022280525 0.002205038209178 + 29 0.000355618655517 -0.001426123239560 0.003996025041273 + 29 0.002261922585393 -0.001160232948075 0.002232083324466 + 29 0.001332955014955 0.000037702272444 0.000684297169822 + 29 -0.001989558294015 -0.001129383086820 0.000137087757353 + 29 -0.001168089593952 0.000824014417172 0.000116061441616 + 29 -0.001482339504773 0.003448974463242 0.002090423377342 + 29 0.001467368047792 -0.001176624412019 -0.000001810285636 + 29 0.001419655077617 -0.000272867573769 -0.000494827531621 + 29 -0.000108563419954 0.000915109818278 0.001852325252174 + 29 0.000814720036035 0.002872584335151 -0.000588990401296 + 29 0.000837805638751 0.001243912719702 -0.002026091477192 + 29 0.000310289492597 -0.000673225699698 0.000344259952231 + 29 -0.000534850881905 0.002482925775415 0.000354429945195 + 29 -0.000700011640163 -0.001366504308252 0.001196195699789 + 29 -0.000401602990994 -0.001063796256401 -0.000505978111091 + 29 0.001726810645827 -0.002744873749223 0.002339601724537 + 29 0.002264543615206 0.002740450763701 -0.000259891632751 + 29 -0.001397935588545 -0.000610440595441 0.001944218472350 + 29 -0.002528110178542 0.000668249539243 0.005534277696284 + 29 -0.002368749639586 -0.000937559573275 0.001359883916442 + 29 0.000574898050955 -0.000683846912898 -0.000008141914474 + 29 0.001128952456423 -0.000214008707629 0.002356523023133 + 29 0.000602603979263 0.000323694345362 -0.001865112629300 + 29 -0.001753673772192 -0.000053339276252 0.004428098373552 + 29 0.002001962300729 -0.003004222671457 0.001581316941525 + 29 0.002526583419360 0.000469155732613 0.001547733391901 + 29 -0.000083118779998 0.000453940612068 0.002338384269247 + 29 0.001378127207233 -0.000666559518957 0.000134898772042 + 29 0.000944681246995 -0.000300550226570 -0.003286269763631 + 29 -0.000226053074621 0.000793048671955 0.001688774195777 + 29 0.002013275611469 0.000176334708426 -0.002440887995243 + 29 -0.000281677239950 -0.000202272491875 0.000059055158516 + 29 -0.000341817734749 0.002324117435740 -0.000226365748845 + 29 0.001732662172712 0.002220625547117 0.000192364284918 + 29 0.001359667749107 -0.000983292288977 -0.002965483042185 + 29 0.000461621224281 0.003685063144195 -0.000512325829557 + 29 -0.000396687224562 -0.000134955150003 0.002336053977145 + 29 0.000781403973352 -0.000153085202997 0.002039679418873 + 29 0.002144532869292 -0.001162867054372 0.001668757881809 + 29 0.001480153980186 0.001059148658333 -0.001845991800070 + 29 -0.001522103872711 -0.000124414235185 -0.000921362460038 + 29 -0.000722482146972 -0.001084810188191 -0.000214246328970 + 29 0.002144428032364 -0.000663815166936 0.003014061476665 + 29 -0.001817572429073 0.000112204446966 0.002723116161696 + 29 -0.001831744005856 0.001518144877493 -0.001588861839287 + 29 -0.000084167312420 -0.002242060361539 -0.000012297843009 + 29 0.001886198148384 -0.002189252869990 -0.000116086329515 + 29 -0.002184422103207 0.001023891448661 0.001033514638974 + 29 -0.003930984371392 0.000798956307844 0.000704434217841 + 29 0.002125655749421 -0.000077100710209 -0.000733515729113 + 29 -0.001002916820827 -0.004688369538898 -0.003052609349940 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 + 29 0.1661648854E+03 -0.1678726889E+04 0.1899765693E+02 + 29 0.1662258282E+03 -0.1678747112E+04 0.1899884658E+02 + 29 0.1661791439E+03 -0.1678627565E+04 0.1899951293E+02 + 29 0.1661957253E+03 -0.1678364152E+04 0.1900224520E+02 + 29 0.1662189215E+03 -0.1678477113E+04 0.1900061677E+02 + 29 0.1662381866E+03 -0.1678204678E+04 0.1900353885E+02 + 29 0.1661733300E+03 -0.1678614310E+04 0.1900250100E+02 + 29 0.1661788593E+03 -0.1678972013E+04 0.1899339808E+02 + 29 0.1662597610E+03 -0.1678587194E+04 0.1899935108E+02 + 29 0.1661867917E+03 -0.1679057693E+04 0.1899472802E+02 + 29 0.1662019752E+03 -0.1678330546E+04 0.1900202123E+02 + 29 0.1662561625E+03 -0.1678513440E+04 0.1900113484E+02 + 29 0.1661727006E+03 -0.1678391091E+04 0.1900041237E+02 + 29 0.1662553381E+03 -0.1678237099E+04 0.1900294468E+02 + 29 0.1662440460E+03 -0.1678778182E+04 0.1899713996E+02 + 29 0.1662256755E+03 -0.1678377216E+04 0.1900208194E+02 + 29 0.1662419153E+03 -0.1678487547E+04 0.1900069273E+02 + 29 0.1661381775E+03 -0.1678631769E+04 0.1900225300E+02 + 29 0.1661916393E+03 -0.1678709595E+04 0.1899711378E+02 + 29 0.1662101841E+03 -0.1678611623E+04 0.1899677084E+02 + 29 0.1662006259E+03 -0.1678469061E+04 0.1899927661E+02 + 29 0.1662294293E+03 -0.1678844344E+04 0.1899627193E+02 + 29 0.1662049892E+03 -0.1678749870E+04 0.1899941437E+02 + 29 0.1662016775E+03 -0.1678523021E+04 0.1900009070E+02 + 29 0.1661758949E+03 -0.1679079095E+04 0.1899316237E+02 + 29 0.1662636802E+03 -0.1678128299E+04 0.1900437860E+02 + 29 0.1662243900E+03 -0.1678267243E+04 0.1899979037E+02 + 29 0.1662689891E+03 -0.1678602790E+04 0.1899884539E+02 + 29 0.1662768672E+03 -0.1678022036E+04 0.1900651324E+02 + 29 0.1661654704E+03 -0.1678615243E+04 0.1899639011E+02 + 29 0.1662630637E+03 -0.1678271423E+04 0.1900158056E+02 + 29 0.1661633048E+03 -0.1678467527E+04 0.1900114500E+02 + 29 0.1661594957E+03 -0.1678534926E+04 0.1900101378E+02 + 29 0.1662897363E+03 -0.1678155982E+04 0.1900653971E+02 + 29 0.1662288601E+03 -0.1678506249E+04 0.1899723744E+02 + 29 0.1661727134E+03 -0.1678633337E+04 0.1899707964E+02 + 29 0.1662714478E+03 -0.1678565206E+04 0.1899801790E+02 + 29 0.1662691956E+03 -0.1678474999E+04 0.1900142169E+02 + 29 0.1661925249E+03 -0.1678500995E+04 0.1899685492E+02 + 29 0.1661998337E+03 -0.1678478767E+04 0.1900029728E+02 + 29 0.1661926424E+03 -0.1678488542E+04 0.1900278871E+02 + 29 0.1661894325E+03 -0.1678526950E+04 0.1899841880E+02 + 29 0.1661917216E+03 -0.1678480114E+04 0.1899825391E+02 + 29 0.1662444419E+03 -0.1678322048E+04 0.1900185481E+02 + 29 0.1661932668E+03 -0.1678695339E+04 0.1899799445E+02 + 29 0.1662161575E+03 -0.1678444685E+04 0.1900052810E+02 + 29 0.1661998230E+03 -0.1678386673E+04 0.1900131064E+02 + 29 0.1661527397E+03 -0.1678893856E+04 0.1899542933E+02 + 29 0.1662373852E+03 -0.1678046877E+04 0.1900309046E+02 + 29 0.1662344829E+03 -0.1678422861E+04 0.1899940851E+02 + 29 0.1663094160E+03 -0.1678334239E+04 0.1899992615E+02 + 29 0.1662896014E+03 -0.1678082202E+04 0.1900367815E+02 + 29 0.1662641934E+03 -0.1678281908E+04 0.1899983611E+02 + 29 0.1662010809E+03 -0.1678372680E+04 0.1900067035E+02 + 29 0.1661796736E+03 -0.1678409049E+04 0.1900025858E+02 + 29 0.1662506516E+03 -0.1678115929E+04 0.1900312661E+02 + 29 0.1662306889E+03 -0.1678237613E+04 0.1900097146E+02 + 29 0.1661626686E+03 -0.1678485644E+04 0.1899930769E+02 + 29 0.1662098925E+03 -0.1678667817E+04 0.1899840712E+02 + 29 0.1661792844E+03 -0.1678373352E+04 0.1900220795E+02 + 29 0.1662066199E+03 -0.1678419327E+04 0.1899945820E+02 + 29 0.1661925528E+03 -0.1678636357E+04 0.1899678209E+02 + 29 0.1662234177E+03 -0.1678214200E+04 0.1900502760E+02 + 29 0.1662094990E+03 -0.1678668536E+04 0.1899708193E+02 + 29 0.1662402543E+03 -0.1678344524E+04 0.1900056843E+02 + 29 0.1662176473E+03 -0.1678489368E+04 0.1899787269E+02 + 29 0.1662350544E+03 -0.1678001928E+04 0.1900535680E+02 + 29 0.1662074968E+03 -0.1678333011E+04 0.1899958200E+02 + 29 0.1661855510E+03 -0.1678499990E+04 0.1899906544E+02 + 29 0.1662289221E+03 -0.1678089916E+04 0.1900413960E+02 + 29 0.1662366602E+03 -0.1678601421E+04 0.1899824816E+02 + 29 0.1661782753E+03 -0.1678451236E+04 0.1899902657E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6700000000E+02, Etot,Ep,Ek (eV) = -0.3576778441E+06 -0.3576784664E+06 0.6222479114E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6700000000E+02 0.66860E+02 0.30000E+03 0.28051E+03 0.10000E+03 0.18794E+05 + TOTAL MOMENTUM + 0.77567E+00 -0.71840E+00 0.32561E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.5369419120E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725163E+03 -0.171187E+01 0.260991E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.171188E+01 0.725421E+03 -0.322499E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.260988E+00 -0.322478E+00 0.726429E+03 + Pressure Internal(Hartree/bohr^3) + -0.4619937342E-02 0.1090618567E-04 -0.1662734942E-05 + 0.1090618567E-04 -0.4621580898E-02 0.2054541774E-05 + -0.1662734942E-05 0.2054541774E-05 -0.4628001300E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998694964469880 0.998535813022194 0.998007251683104 1 1 1 + 29 0.156135282515681 0.171336669662313 0.985930316593173 1 1 1 + 29 0.158912156619291 0.987500099369701 0.243024462175529 1 1 1 + 29 0.007059578251907 0.167529752258841 0.261369055432670 1 1 1 + 29 0.979485794313330 0.998942646015690 0.481290934227619 1 1 1 + 29 0.164536433856400 0.155177101169977 0.502546835346128 1 1 1 + 29 0.174911046627755 0.991965343675207 0.738768121365432 1 1 1 + 29 0.002162643630007 0.160694237510864 0.733564945771558 1 1 1 + 29 0.995680186928514 0.316878303194161 0.017093670717808 1 1 1 + 29 0.151358504032254 0.484744726500852 0.020786955286708 1 1 1 + 29 0.168913096068943 0.335443767860680 0.284098286449313 1 1 1 + 29 0.005930889178605 0.510506389357710 0.263931548443995 1 1 1 + 29 0.000070844007812 0.333116874506495 0.503980912311706 1 1 1 + 29 0.163209852614655 0.500168648917308 0.528969756099835 1 1 1 + 29 0.186817761164156 0.331474716967445 0.739191730572315 1 1 1 + 29 0.991122934710232 0.489610548245090 0.763313269995308 1 1 1 + 29 0.994223842515881 0.678934209072674 0.996088499966727 1 1 1 + 29 0.163097479182937 0.828360519676650 0.995899143914071 1 1 1 + 29 0.174644532576460 0.668000080570099 0.276133499630056 1 1 1 + 29 0.998090779597184 0.824557070916254 0.265201764298611 1 1 1 + 29 0.998170294405332 0.659830896408580 0.521240496646631 1 1 1 + 29 0.181192751538118 0.829576884304751 0.506490921039443 1 1 1 + 29 0.155968955780396 0.653682117287889 0.770509203637511 1 1 1 + 29 0.999607800605028 0.849344340470087 0.728144670161826 1 1 1 + 29 0.335254035095947 0.011488118718073 0.016060916354181 1 1 1 + 29 0.506228024745499 0.159471709099012 0.972537270277595 1 1 1 + 29 0.505940243436561 0.001015663309023 0.240254534406001 1 1 1 + 29 0.325847998343536 0.164096188480068 0.271348481980623 1 1 1 + 29 0.344587978945734 0.008976693981264 0.494562547906779 1 1 1 + 29 0.511241300752474 0.175855070450183 0.494752314962897 1 1 1 + 29 0.514058464796265 0.995712743893759 0.721842331438695 1 1 1 + 29 0.343332191028860 0.157647079689842 0.743662982231182 1 1 1 + 29 0.327718219627108 0.316449076338436 0.018874547176088 1 1 1 + 29 0.501247718844343 0.494496544409505 0.016431537253493 1 1 1 + 29 0.505398755023564 0.328211616084545 0.225176358863640 1 1 1 + 29 0.331474037259164 0.502569793256077 0.258285758081649 1 1 1 + 29 0.346789363354329 0.336622625554033 0.500019566236387 1 1 1 + 29 0.494421010438733 0.492038179241491 0.506950988539576 1 1 1 + 29 0.502475313085516 0.337478897266962 0.774346134500542 1 1 1 + 29 0.333951449554932 0.494762502648125 0.794222972089269 1 1 1 + 29 0.337944401319788 0.675930212854979 0.028896582609384 1 1 1 + 29 0.507131052146329 0.829755545435216 0.016742434346713 1 1 1 + 29 0.497598862758318 0.667122199805386 0.273133644278769 1 1 1 + 29 0.333821790329435 0.842638882031794 0.263207201514962 1 1 1 + 29 0.338370224845763 0.654403308695382 0.532402423240277 1 1 1 + 29 0.500868711018835 0.835254587129009 0.501018903455142 1 1 1 + 29 0.495956643615356 0.660529093682505 0.773332894077275 1 1 1 + 29 0.348379957470113 0.834205096768195 0.767558340529259 1 1 1 + 29 0.661798612209160 0.002198644896051 0.980766511061826 1 1 1 + 29 0.837919964132531 0.157232627158208 0.000615715409774 1 1 1 + 29 0.819369411954094 0.008487472914281 0.234086810285359 1 1 1 + 29 0.653408000592796 0.164758560452702 0.239328947164723 1 1 1 + 29 0.676804695265303 0.007935553568013 0.489614917739344 1 1 1 + 29 0.824583820755547 0.176082473477546 0.502623417318810 1 1 1 + 29 0.823123171890824 0.993068110558188 0.741263951406659 1 1 1 + 29 0.677984447742147 0.180529541654120 0.753769983585510 1 1 1 + 29 0.679734824350589 0.333743668992326 0.995579724054435 1 1 1 + 29 0.847416846507049 0.499484698917797 0.021604119138007 1 1 1 + 29 0.819162427156934 0.323122778238266 0.255068708120083 1 1 1 + 29 0.660408321185932 0.507006253139650 0.238765046079645 1 1 1 + 29 0.662930825563841 0.346757616766872 0.512784078627836 1 1 1 + 29 0.836348082653685 0.495490770355496 0.477824899246605 1 1 1 + 29 0.834700869880158 0.340315138424049 0.756945089871865 1 1 1 + 29 0.669036884255366 0.511309536373490 0.741804851214430 1 1 1 + 29 0.674446399765030 0.665065064096100 0.990603175336793 1 1 1 + 29 0.830495238801080 0.843114842046398 0.015914211166692 1 1 1 + 29 0.828293084784644 0.673212177817297 0.240518383922190 1 1 1 + 29 0.665078505603964 0.837922096700309 0.266352240979340 1 1 1 + 29 0.672447450860084 0.660998988112675 0.495129772645366 1 1 1 + 29 0.833685015559981 0.822107995652597 0.497257827810844 1 1 1 + 29 0.833597713939190 0.673194806017527 0.764268458443273 1 1 1 + 29 0.664025426232992 0.830372043573342 0.753840867425251 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001305035530120 -0.001464186977806 -0.001992748316896 1 1 1 + 29 0.156135282515680 0.171336669662313 -0.014069683406827 1 1 1 + 29 0.158912156619291 -0.012499900630300 0.243024462175530 1 1 1 + 29 0.007059578251906 0.167529752258842 0.261369055432671 1 1 1 + 29 -0.020514205686671 -0.001057353984310 0.481290934227619 1 1 1 + 29 0.164536433856400 0.155177101169976 0.502546835346128 1 1 1 + 29 0.174911046627754 -0.008034656324792 0.738768121365432 1 1 1 + 29 0.002162643630007 0.160694237510864 0.733564945771559 1 1 1 + 29 -0.004319813071486 0.316878303194161 0.017093670717809 1 1 1 + 29 0.151358504032254 0.484744726500852 0.020786955286708 1 1 1 + 29 0.168913096068943 0.335443767860680 0.284098286449313 1 1 1 + 29 0.005930889178605 0.510506389357711 0.263931548443994 1 1 1 + 29 0.000070844007812 0.333116874506496 0.503980912311705 1 1 1 + 29 0.163209852614655 0.500168648917308 0.528969756099836 1 1 1 + 29 0.186817761164157 0.331474716967447 0.739191730572315 1 1 1 + 29 -0.008877065289768 0.489610548245089 0.763313269995308 1 1 1 + 29 -0.005776157484118 0.678934209072673 -0.003911500033272 1 1 1 + 29 0.163097479182938 0.828360519676650 -0.004100856085929 1 1 1 + 29 0.174644532576460 0.668000080570099 0.276133499630056 1 1 1 + 29 -0.001909220402817 0.824557070916254 0.265201764298610 1 1 1 + 29 -0.001829705594667 0.659830896408581 0.521240496646631 1 1 1 + 29 0.181192751538118 0.829576884304751 0.506490921039441 1 1 1 + 29 0.155968955780395 0.653682117287888 0.770509203637511 1 1 1 + 29 -0.000392199394973 0.849344340470087 0.728144670161827 1 1 1 + 29 0.335254035095947 0.011488118718072 0.016060916354181 1 1 1 + 29 0.506228024745499 0.159471709099011 -0.027462729722405 1 1 1 + 29 0.505940243436562 0.001015663309022 0.240254534406002 1 1 1 + 29 0.325847998343535 0.164096188480068 0.271348481980623 1 1 1 + 29 0.344587978945734 0.008976693981265 0.494562547906778 1 1 1 + 29 0.511241300752473 0.175855070450182 0.494752314962898 1 1 1 + 29 0.514058464796266 -0.004287256106241 0.721842331438695 1 1 1 + 29 0.343332191028860 0.157647079689843 0.743662982231183 1 1 1 + 29 0.327718219627108 0.316449076338436 0.018874547176088 1 1 1 + 29 0.501247718844344 0.494496544409505 0.016431537253494 1 1 1 + 29 0.505398755023565 0.328211616084545 0.225176358863640 1 1 1 + 29 0.331474037259164 0.502569793256077 0.258285758081648 1 1 1 + 29 0.346789363354329 0.336622625554032 0.500019566236386 1 1 1 + 29 0.494421010438734 0.492038179241490 0.506950988539577 1 1 1 + 29 0.502475313085517 0.337478897266963 0.774346134500542 1 1 1 + 29 0.333951449554932 0.494762502648124 0.794222972089268 1 1 1 + 29 0.337944401319788 0.675930212854979 0.028896582609384 1 1 1 + 29 0.507131052146329 0.829755545435215 0.016742434346713 1 1 1 + 29 0.497598862758319 0.667122199805386 0.273133644278770 1 1 1 + 29 0.333821790329434 0.842638882031794 0.263207201514962 1 1 1 + 29 0.338370224845763 0.654403308695380 0.532402423240277 1 1 1 + 29 0.500868711018835 0.835254587129009 0.501018903455142 1 1 1 + 29 0.495956643615356 0.660529093682506 0.773332894077274 1 1 1 + 29 0.348379957470113 0.834205096768195 0.767558340529259 1 1 1 + 29 0.661798612209158 0.002198644896051 -0.019233488938173 1 1 1 + 29 0.837919964132531 0.157232627158207 0.000615715409773 1 1 1 + 29 0.819369411954095 0.008487472914281 0.234086810285360 1 1 1 + 29 0.653408000592795 0.164758560452703 0.239328947164723 1 1 1 + 29 0.676804695265303 0.007935553568013 0.489614917739344 1 1 1 + 29 0.824583820755547 0.176082473477545 0.502623417318810 1 1 1 + 29 0.823123171890823 -0.006931889441811 0.741263951406659 1 1 1 + 29 0.677984447742147 0.180529541654120 0.753769983585509 1 1 1 + 29 0.679734824350590 0.333743668992326 -0.004420275945565 1 1 1 + 29 0.847416846507050 0.499484698917797 0.021604119138007 1 1 1 + 29 0.819162427156934 0.323122778238266 0.255068708120083 1 1 1 + 29 0.660408321185931 0.507006253139650 0.238765046079646 1 1 1 + 29 0.662930825563841 0.346757616766872 0.512784078627837 1 1 1 + 29 0.836348082653685 0.495490770355495 0.477824899246605 1 1 1 + 29 0.834700869880158 0.340315138424050 0.756945089871866 1 1 1 + 29 0.669036884255366 0.511309536373490 0.741804851214430 1 1 1 + 29 0.674446399765029 0.665065064096100 -0.009396824663206 1 1 1 + 29 0.830495238801080 0.843114842046397 0.015914211166692 1 1 1 + 29 0.828293084784644 0.673212177817296 0.240518383922190 1 1 1 + 29 0.665078505603964 0.837922096700309 0.266352240979340 1 1 1 + 29 0.672447450860084 0.660998988112676 0.495129772645366 1 1 1 + 29 0.833685015559981 0.822107995652597 0.497257827810844 1 1 1 + 29 0.833597713939190 0.673194806017527 0.764268458443273 1 1 1 + 29 0.664025426232991 0.830372043573341 0.753840867425250 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.173802230800111 0.078446802288429 0.067590548124935 + 29 -0.680865437102577 0.806193911740845 -0.345112035247922 + 29 -0.192383929828944 -0.657447599710230 -0.460561342986037 + 29 0.553305921911990 0.278713944611910 0.256731494455615 + 29 -0.590994861958133 -0.274589846144054 -0.205430164669893 + 29 -0.096123857900580 -0.143074841949892 -0.198311116688085 + 29 0.023791480716978 -0.426687900862018 -0.669716344454771 + 29 0.505144960096274 0.004199097971017 -0.466892973481583 + 29 0.131149932346299 -0.909264378735315 0.386842064633442 + 29 -0.699833564132246 -0.395229776974952 0.511378206513442 + 29 0.032822990452464 0.054931374549918 0.709048164603250 + 29 0.050013648954764 0.333180280968573 0.053719000178684 + 29 0.153637049795252 0.013207815795370 -0.114590588738173 + 29 -0.457296946970585 -0.005476961118228 0.633199530677494 + 29 0.981244815320828 0.481151079800137 -0.449390826813696 + 29 -0.499017011423844 -0.400853703222406 0.103549587689689 + 29 -0.189675304952794 0.458200086569569 -0.388035906203442 + 29 -0.285945405077360 -0.317247191933462 -0.102644819127089 + 29 0.284624259982333 0.061893615881264 0.471044095662242 + 29 -0.364626232522607 -0.102247960000787 0.356028685373251 + 29 -0.068387724198414 -0.402780155359817 0.246391947579418 + 29 0.415975983988361 -0.067070133006165 -0.452918406981948 + 29 -0.759199614992855 -0.521583124833289 0.017372551172250 + 29 -0.160651054654981 0.897349450030045 -0.777613305362596 + 29 0.349512576184414 0.564597105442113 0.583462816543448 + 29 0.254180059195769 -0.275308417152749 -0.812957284678837 + 29 0.332426764072324 -0.157818031496174 -0.532592257224982 + 29 -0.409303155392152 -0.210502142953055 0.743849593520747 + 29 0.333016409183656 0.814553879516241 -0.249032749925456 + 29 0.246586246667784 0.155943623132112 -0.421270831341265 + 29 0.395129274658564 -0.637035320790308 -0.795133706870220 + 29 0.403887733711302 -0.456415864482023 -0.061543582385528 + 29 -0.031422142703753 -0.458722334388160 0.316795111166129 + 29 0.091953148662009 -0.741609992159531 0.337701247635514 + 29 0.269544520590792 -0.014741531624886 -0.956639860820906 + 29 0.033583630006031 0.365597972138031 0.139570323688132 + 29 0.332477934211578 0.369968870079585 -0.226329945900042 + 29 -0.565356393911921 -0.624947041271977 -0.041620920716429 + 29 0.150164418525868 0.029969300453383 0.716819139923755 + 29 0.246007912494671 -0.420184156044209 0.519640026726858 + 29 0.410380090710838 0.528106236766312 0.617963942786408 + 29 0.125563892779772 -0.153530724334360 0.230147361819309 + 29 -0.029671947815429 -0.033465110614653 0.415822786435221 + 29 -0.286562711455905 0.385489117307538 0.510266008135801 + 29 0.397682483075997 -0.486571229111384 0.252256481847248 + 29 -0.045827935594899 0.458315148458781 -0.040108494164864 + 29 -0.399332748853615 -0.145122563517440 0.385179561430570 + 29 0.637173040664429 -0.140655038229039 0.189976189502640 + 29 -0.223572730972798 0.217360539431601 -0.463612676528838 + 29 0.180816762053789 -0.514900155110404 0.431629190303143 + 29 -0.793944239263923 0.174851963910512 -0.649975218133234 + 29 -0.921787536527947 -0.240480652115000 0.204556550534720 + 29 0.552772147454237 0.356189700304745 -0.323370231997192 + 29 -0.474956505052106 0.217098638181483 0.157388288782570 + 29 -0.561185709328045 -0.499902488062945 -0.258912289535010 + 29 0.557271463134091 0.786647167731691 0.378599666638020 + 29 0.483920331254325 -0.414988799626798 -0.225663843125380 + 29 0.609486685561428 0.142523044494092 0.287123806999904 + 29 -0.679231700208554 -0.348553232421022 0.176395076663924 + 29 -0.567236824903543 0.553204478340443 -0.587546054339180 + 29 -0.083224374765638 0.383652970645589 0.485103542928909 + 29 0.301751473203502 -0.301578388549280 -0.718430119157321 + 29 -0.154937320055221 0.267587430869413 0.253503947137952 + 29 -0.147889177924174 0.668217446897031 -0.609867598913958 + 29 0.520795379971668 -0.096071800565348 -0.714151671875647 + 29 0.076078724540368 0.306100044216702 0.726403140348601 + 29 -0.254750224007246 0.510010180720662 -0.411391172036396 + 29 -0.077020608836175 0.399600469343017 0.567621284284986 + 29 0.423208593862410 -0.255719363257178 -0.382268470114187 + 29 0.427681522558687 -0.487490932239400 -0.257558583608064 + 29 -0.298385077098373 0.231818401404679 0.506361132448717 + 29 -0.073546708244670 0.389349224518690 0.425956807743410 + Velocity (bohr/fs) + 29 0.001324475322956 -0.000301999422308 -0.002437947490225 + 29 0.000601442869081 -0.004643732110384 -0.000004646957624 + 29 0.000758575379641 0.000184613620590 0.000216457470602 + 29 -0.002244152897827 0.000754693125504 -0.000676138517595 + 29 -0.002081950375290 0.000318625771189 -0.000384739075857 + 29 0.001423098073481 -0.001748745403678 0.002599137023626 + 29 0.000707943474738 0.000316932755603 0.002645648383663 + 29 -0.002894270729238 -0.002592544337850 0.000806067248126 + 29 -0.001370141982634 0.000457302886534 0.001627818920690 + 29 0.000792712484983 -0.000903304292906 -0.000238590273905 + 29 -0.002063898516222 0.000383868885542 0.001708813365239 + 29 0.000355936341369 -0.000013202098799 0.002009159731461 + 29 -0.001131237556717 -0.000791847467028 -0.000965386610532 + 29 0.002192906367463 0.001483719125446 0.001686488180421 + 29 -0.000146176542839 -0.003336759737284 0.001026759685778 + 29 0.001707335857448 0.001093106458368 0.002410649777753 + 29 -0.000765094648655 -0.000356041054606 0.002165409120933 + 29 0.001523911786184 0.001615674019441 0.000381080100342 + 29 0.000213500281661 0.000530465915392 0.001274224713022 + 29 0.002658833594773 -0.001936438240494 0.000201954259023 + 29 0.000703493272918 0.000361698729159 0.002232734620333 + 29 0.000248662850239 -0.001471583713066 0.004310948097411 + 29 0.002588122919206 -0.001060723450980 0.002327116932290 + 29 0.001441577358721 -0.000224039097569 0.000944346858552 + 29 -0.002183365743545 -0.001346905743223 -0.000027371065441 + 29 -0.001296731240018 0.000943438969006 0.000360042061575 + 29 -0.001648504140776 0.003653447243567 0.002342679949900 + 29 0.001655033991789 -0.001169046446322 -0.000220352248735 + 29 0.001386490925659 -0.000523154501336 -0.000444966288462 + 29 -0.000187624549995 0.000910637380487 0.002061235761263 + 29 0.000734937335885 0.003191361129670 -0.000382427475909 + 29 0.000757195932436 0.001435349301198 -0.002101040141992 + 29 0.000334671542236 -0.000568372130402 0.000266115189662 + 29 -0.000587162568408 0.002814009946620 0.000269630948364 + 29 -0.000811420111198 -0.001425085788922 0.001532011338786 + 29 -0.000429829973907 -0.001219032817247 -0.000571522010138 + 29 0.001707540794712 -0.002980007965214 0.002513158172708 + 29 0.002534108271002 0.003049541977233 -0.000260344363362 + 29 -0.001506356777524 -0.000648361799192 0.001822726730179 + 29 -0.002715616172364 0.000822144141938 0.005632993143691 + 29 -0.002597793986911 -0.001135406550379 0.001239968684165 + 29 0.000563915732121 -0.000670621315724 -0.000077226495512 + 29 0.001190384311388 -0.000213602194523 0.002342483720202 + 29 0.000714157453061 0.000225335511684 -0.002100880050399 + 29 -0.001951377665003 0.000087556752396 0.004555014283344 + 29 0.002107606899435 -0.003276102161469 0.001664846197233 + 29 0.002759873803017 0.000533587077859 0.001505173272942 + 29 -0.000274963189515 0.000515673832764 0.002388650824000 + 29 0.001507606209091 -0.000760568759109 0.000277908832574 + 29 0.000935177472181 -0.000163144819604 -0.003563195137303 + 29 -0.000003680490806 0.000777570341169 0.001957627960075 + 29 0.002375955179998 0.000254514601472 -0.002612048571733 + 29 -0.000456895967477 -0.000316306694396 0.000156955294720 + 29 -0.000217762296097 0.002367092812529 -0.000282460502764 + 29 0.001977245681098 0.002469853117899 0.000277523540373 + 29 0.001259480774875 -0.001259584272562 -0.003213126947200 + 29 0.000340672677773 0.003975279778613 -0.000469324292577 + 29 -0.000594233191286 -0.000182856923681 0.002358409316777 + 29 0.001016255248943 -0.000057512011644 0.002082277091334 + 29 0.002409921143705 -0.001377936624482 0.001917251919079 + 29 0.001573406750370 0.000994515170270 -0.002073474663258 + 29 -0.001680647764286 -0.000042470264742 -0.000753474910851 + 29 -0.000711152604075 -0.001213788354660 -0.000298597332624 + 29 0.002284926457295 -0.000890067793890 0.003330114200468 + 29 -0.002054256505168 0.000145269062066 0.003056508604088 + 29 -0.001938137740772 0.001498141100554 -0.001875114964426 + 29 -0.000013588101864 -0.002495247693638 0.000107105814187 + 29 0.001995894912567 -0.002407254743915 -0.000287373367811 + 29 -0.002408524816258 0.001146947070240 0.001191952508843 + 29 -0.004237225395761 0.000978486859324 0.000812167020566 + 29 0.002310803445751 -0.000148381392953 -0.000916622566863 + 29 -0.001027473906384 -0.005018227826623 -0.003317588589386 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 + 29 0.1661657771E+03 -0.1678725478E+04 0.1899768000E+02 + 29 0.1662244281E+03 -0.1678755118E+04 0.1899886696E+02 + 29 0.1661789692E+03 -0.1678624261E+04 0.1899945335E+02 + 29 0.1661951295E+03 -0.1678364737E+04 0.1900225253E+02 + 29 0.1662185153E+03 -0.1678480183E+04 0.1900064385E+02 + 29 0.1662364770E+03 -0.1678212446E+04 0.1900354289E+02 + 29 0.1661741355E+03 -0.1678612012E+04 0.1900257032E+02 + 29 0.1661787562E+03 -0.1678971368E+04 0.1899343995E+02 + 29 0.1662588788E+03 -0.1678590570E+04 0.1899936847E+02 + 29 0.1661871573E+03 -0.1679055686E+04 0.1899483463E+02 + 29 0.1662012312E+03 -0.1678344148E+04 0.1900204750E+02 + 29 0.1662559105E+03 -0.1678517226E+04 0.1900112728E+02 + 29 0.1661723492E+03 -0.1678393995E+04 0.1900040780E+02 + 29 0.1662548865E+03 -0.1678242007E+04 0.1900294158E+02 + 29 0.1662434616E+03 -0.1678787570E+04 0.1899717095E+02 + 29 0.1662239190E+03 -0.1678383359E+04 0.1900206215E+02 + 29 0.1662411618E+03 -0.1678496671E+04 0.1900074809E+02 + 29 0.1661387476E+03 -0.1678631834E+04 0.1900229295E+02 + 29 0.1661920637E+03 -0.1678708947E+04 0.1899715174E+02 + 29 0.1662085947E+03 -0.1678614959E+04 0.1899670041E+02 + 29 0.1662001831E+03 -0.1678464829E+04 0.1899922617E+02 + 29 0.1662286241E+03 -0.1678850906E+04 0.1899629048E+02 + 29 0.1662055603E+03 -0.1678745771E+04 0.1899955622E+02 + 29 0.1662013757E+03 -0.1678522990E+04 0.1900007247E+02 + 29 0.1661761314E+03 -0.1679074604E+04 0.1899320742E+02 + 29 0.1662627751E+03 -0.1678130824E+04 0.1900436000E+02 + 29 0.1662222123E+03 -0.1678267996E+04 0.1899966626E+02 + 29 0.1662688101E+03 -0.1678598364E+04 0.1899884603E+02 + 29 0.1662770756E+03 -0.1678017856E+04 0.1900647598E+02 + 29 0.1661661503E+03 -0.1678613436E+04 0.1899647730E+02 + 29 0.1662612835E+03 -0.1678262251E+04 0.1900148757E+02 + 29 0.1661647057E+03 -0.1678463778E+04 0.1900121580E+02 + 29 0.1661597244E+03 -0.1678533645E+04 0.1900104338E+02 + 29 0.1662886032E+03 -0.1678161274E+04 0.1900656229E+02 + 29 0.1662274336E+03 -0.1678506554E+04 0.1899720342E+02 + 29 0.1661719168E+03 -0.1678637860E+04 0.1899706162E+02 + 29 0.1662697053E+03 -0.1678564696E+04 0.1899798824E+02 + 29 0.1662667658E+03 -0.1678484689E+04 0.1900138640E+02 + 29 0.1661922200E+03 -0.1678505162E+04 0.1899681138E+02 + 29 0.1662005341E+03 -0.1678484813E+04 0.1900039992E+02 + 29 0.1661924679E+03 -0.1678486105E+04 0.1900282378E+02 + 29 0.1661886632E+03 -0.1678536615E+04 0.1899840771E+02 + 29 0.1661918496E+03 -0.1678480683E+04 0.1899828431E+02 + 29 0.1662431785E+03 -0.1678323854E+04 0.1900182756E+02 + 29 0.1661929369E+03 -0.1678689081E+04 0.1899797684E+02 + 29 0.1662153515E+03 -0.1678450941E+04 0.1900053150E+02 + 29 0.1662001504E+03 -0.1678384866E+04 0.1900134660E+02 + 29 0.1661527189E+03 -0.1678901385E+04 0.1899549774E+02 + 29 0.1662352323E+03 -0.1678047607E+04 0.1900304149E+02 + 29 0.1662340567E+03 -0.1678422211E+04 0.1899941858E+02 + 29 0.1663085137E+03 -0.1678327381E+04 0.1899985786E+02 + 29 0.1662882622E+03 -0.1678079153E+04 0.1900359026E+02 + 29 0.1662637730E+03 -0.1678282093E+04 0.1899979411E+02 + 29 0.1662035211E+03 -0.1678366280E+04 0.1900073237E+02 + 29 0.1661795635E+03 -0.1678407893E+04 0.1900028009E+02 + 29 0.1662497611E+03 -0.1678111776E+04 0.1900306310E+02 + 29 0.1662288010E+03 -0.1678241733E+04 0.1900092233E+02 + 29 0.1661634169E+03 -0.1678478942E+04 0.1899931004E+02 + 29 0.1662112543E+03 -0.1678658746E+04 0.1899842293E+02 + 29 0.1661793151E+03 -0.1678367452E+04 0.1900223322E+02 + 29 0.1662065922E+03 -0.1678418651E+04 0.1899947194E+02 + 29 0.1661933339E+03 -0.1678639797E+04 0.1899680169E+02 + 29 0.1662231390E+03 -0.1678211814E+04 0.1900500767E+02 + 29 0.1662084926E+03 -0.1678676489E+04 0.1899708957E+02 + 29 0.1662394164E+03 -0.1678336620E+04 0.1900051359E+02 + 29 0.1662162596E+03 -0.1678492720E+04 0.1899782484E+02 + 29 0.1662347244E+03 -0.1678002969E+04 0.1900534294E+02 + 29 0.1662072678E+03 -0.1678329680E+04 0.1899953908E+02 + 29 0.1661860125E+03 -0.1678488541E+04 0.1899911801E+02 + 29 0.1662273680E+03 -0.1678092211E+04 0.1900410627E+02 + 29 0.1662355283E+03 -0.1678597029E+04 0.1899818659E+02 + 29 0.1661768997E+03 -0.1678444239E+04 0.1899895450E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6800000000E+02, Etot,Ep,Ek (eV) = -0.3576777709E+06 -0.3576785042E+06 0.7333365120E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6800000000E+02 0.78796E+02 0.30000E+03 0.27755E+03 0.10000E+03 0.18873E+05 + TOTAL MOMENTUM + 0.81892E+00 -0.75817E+00 0.34357E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.6279082106E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725310E+03 -0.168124E+01 0.256427E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.168127E+01 0.725538E+03 -0.316241E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.256427E+00 -0.316232E+00 0.726590E+03 + Pressure Internal(Hartree/bohr^3) + -0.4620872404E-02 0.1071110816E-04 -0.1633668087E-05 + 0.1071110816E-04 -0.4622323619E-02 0.2014709421E-05 + -0.1633668087E-05 0.2014709421E-05 -0.4629028696E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998762426538252 0.998520159438806 0.997823631555938 1 1 1 + 29 0.156170123428708 0.171098765997666 0.985933585485506 1 1 1 + 29 0.158951443395813 0.987513927699549 0.243045530011064 1 1 1 + 29 0.006943463788854 0.167565552753052 0.261315635744499 1 1 1 + 29 0.979385789423782 0.998960501890548 0.481264221813181 1 1 1 + 29 0.164608286002861 0.155090632373392 0.502743919264686 1 1 1 + 29 0.174946290236233 0.991984177752108 0.738973636258618 1 1 1 + 29 0.002014348174879 0.160564534467144 0.733630316567008 1 1 1 + 29 0.995610738768802 0.316907530608505 0.017211745953394 1 1 1 + 29 0.151403044407449 0.484702307013220 0.020763694222308 1 1 1 + 29 0.168809634766744 0.335462584319139 0.284219061012365 1 1 1 + 29 0.005948342874817 0.510503400704132 0.264081726364383 1 1 1 + 29 0.000013188209599 0.333077175637620 0.503909683516003 1 1 1 + 29 0.163322732907781 0.500242899749661 0.529089650735424 1 1 1 + 29 0.186803592635636 0.331304456801027 0.739273475774640 1 1 1 + 29 0.991211819317676 0.489668024390400 0.763493048131903 1 1 1 + 29 0.994186899544143 0.678913198667926 0.996255031364174 1 1 1 + 29 0.163175700322960 0.828443549314991 0.995928811115673 1 1 1 + 29 0.174653222423045 0.668026180855309 0.276224163166502 1 1 1 + 29 0.998226317009161 0.824460928808449 0.265213184329611 1 1 1 + 29 0.998205959585529 0.659851802516009 0.521405429056969 1 1 1 + 29 0.181202282238756 0.829503747430172 0.506819105675095 1 1 1 + 29 0.156103713726584 0.653632706995359 0.770683617890517 1 1 1 + 29 0.999681027972446 0.849326863690728 0.728223672684822 1 1 1 + 29 0.335142385217828 0.011416803795487 0.016052746804484 1 1 1 + 29 0.506161388686835 0.159520821857803 0.972572804709660 1 1 1 + 29 0.505855465626484 0.001199504030744 0.240435881154170 1 1 1 + 29 0.325933639986568 0.164039186216761 0.271324152443158 1 1 1 + 29 0.344655001184280 0.008944834656145 0.494531773883380 1 1 1 + 29 0.511230192980656 0.175899528889880 0.494911378932396 1 1 1 + 29 0.514092463619642 0.995876820864472 0.721821973856727 1 1 1 + 29 0.343367241975772 0.157722062389933 0.743505992827920 1 1 1 + 29 0.327735178787173 0.316423853159246 0.018891192257269 1 1 1 + 29 0.501217707606528 0.494642477838271 0.016448226968477 1 1 1 + 29 0.505356285853633 0.328140439260030 0.225301328622560 1 1 1 + 29 0.331452303366591 0.502506264907172 0.258241415553891 1 1 1 + 29 0.346872447605521 0.336470986329927 0.500210493128233 1 1 1 + 29 0.494551712079628 0.492195078237197 0.506931891990082 1 1 1 + 29 0.502398918867826 0.337446258122424 0.774475374172526 1 1 1 + 29 0.333813900917949 0.494806560903402 0.794640151090493 1 1 1 + 29 0.337811597248041 0.675869731687563 0.028983135976706 1 1 1 + 29 0.507158380585020 0.829723075240430 0.016734227828091 1 1 1 + 29 0.497658610668695 0.667111749724915 0.273305034812446 1 1 1 + 29 0.333859513548169 0.842647458993887 0.263044230290849 1 1 1 + 29 0.338269841912725 0.654411088332882 0.532741527607857 1 1 1 + 29 0.500974449404298 0.835087520509726 0.501144232120555 1 1 1 + 29 0.496097477383491 0.660556796740764 0.773441785017543 1 1 1 + 29 0.348361751723447 0.834231872623312 0.767735562210312 1 1 1 + 29 0.661875581908721 0.002159083874660 0.980792221386932 1 1 1 + 29 0.837965476199716 0.157228065188791 0.000343855514523 1 1 1 + 29 0.819374776060595 0.008525143481976 0.234240498212259 1 1 1 + 29 0.653533282535852 0.164772971259621 0.239130829066821 1 1 1 + 29 0.676777979423415 0.007917243457007 0.489630083244473 1 1 1 + 29 0.824576247801047 0.176199353442228 0.502600575406410 1 1 1 + 29 0.823225991272630 0.993195140888018 0.741287487110678 1 1 1 + 29 0.678043550069220 0.180461042652783 0.753524944086276 1 1 1 + 29 0.679748482387378 0.333945404257560 0.995546877567694 1 1 1 + 29 0.847382865012204 0.499474556821464 0.021778053570321 1 1 1 + 29 0.819218004709527 0.323122337346861 0.255223085891680 1 1 1 + 29 0.660532824384576 0.506933465729958 0.238915050321568 1 1 1 + 29 0.663010105695648 0.346804679334129 0.512623427303217 1 1 1 + 29 0.836261911449478 0.495490753554132 0.477775899104368 1 1 1 + 29 0.834666382223745 0.340252557304125 0.756920029758081 1 1 1 + 29 0.669152205016670 0.511260347425315 0.742061092104513 1 1 1 + 29 0.674340010714714 0.665073001517419 0.990839981576995 1 1 1 + 29 0.830397765515158 0.843187636890963 0.015765912799546 1 1 1 + 29 0.828294185367288 0.673083806669353 0.240530732030183 1 1 1 + 29 0.665178874366054 0.837798898336529 0.266324730318787 1 1 1 + 29 0.672324023992931 0.661058143034180 0.495223208161062 1 1 1 + 29 0.833470089618764 0.822160344196359 0.497321461964843 1 1 1 + 29 0.833715380700960 0.673185764307005 0.764194379311828 1 1 1 + 29 0.663974548070640 0.830118321379265 0.753587494085627 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001237573461748 -0.001479840561194 -0.002176368444062 1 1 1 + 29 0.156170123428708 0.171098765997666 -0.014066414514494 1 1 1 + 29 0.158951443395813 -0.012486072300451 0.243045530011064 1 1 1 + 29 0.006943463788853 0.167565552753053 0.261315635744499 1 1 1 + 29 -0.020614210576220 -0.001039498109452 0.481264221813181 1 1 1 + 29 0.164608286002860 0.155090632373392 0.502743919264685 1 1 1 + 29 0.174946290236233 -0.008015822247891 0.738973636258619 1 1 1 + 29 0.002014348174879 0.160564534467144 0.733630316567009 1 1 1 + 29 -0.004389261231198 0.316907530608505 0.017211745953395 1 1 1 + 29 0.151403044407450 0.484702307013220 0.020763694222308 1 1 1 + 29 0.168809634766744 0.335462584319139 0.284219061012365 1 1 1 + 29 0.005948342874817 0.510503400704133 0.264081726364383 1 1 1 + 29 0.000013188209599 0.333077175637621 0.503909683516002 1 1 1 + 29 0.163322732907781 0.500242899749661 0.529089650735424 1 1 1 + 29 0.186803592635636 0.331304456801028 0.739273475774640 1 1 1 + 29 -0.008788180682323 0.489668024390400 0.763493048131903 1 1 1 + 29 -0.005813100455856 0.678913198667926 -0.003744968635825 1 1 1 + 29 0.163175700322961 0.828443549314992 -0.004071188884327 1 1 1 + 29 0.174653222423045 0.668026180855309 0.276224163166502 1 1 1 + 29 -0.001773682990840 0.824460928808449 0.265213184329610 1 1 1 + 29 -0.001794040414470 0.659851802516011 0.521405429056968 1 1 1 + 29 0.181202282238757 0.829503747430172 0.506819105675094 1 1 1 + 29 0.156103713726583 0.653632706995359 0.770683617890518 1 1 1 + 29 -0.000318972027555 0.849326863690728 0.728223672684822 1 1 1 + 29 0.335142385217828 0.011416803795487 0.016052746804485 1 1 1 + 29 0.506161388686835 0.159520821857802 -0.027427195290339 1 1 1 + 29 0.505855465626484 0.001199504030744 0.240435881154170 1 1 1 + 29 0.325933639986568 0.164039186216761 0.271324152443158 1 1 1 + 29 0.344655001184280 0.008944834656146 0.494531773883379 1 1 1 + 29 0.511230192980655 0.175899528889880 0.494911378932397 1 1 1 + 29 0.514092463619642 -0.004123179135529 0.721821973856727 1 1 1 + 29 0.343367241975772 0.157722062389934 0.743505992827921 1 1 1 + 29 0.327735178787172 0.316423853159245 0.018891192257268 1 1 1 + 29 0.501217707606529 0.494642477838271 0.016448226968478 1 1 1 + 29 0.505356285853633 0.328140439260031 0.225301328622560 1 1 1 + 29 0.331452303366591 0.502506264907172 0.258241415553890 1 1 1 + 29 0.346872447605521 0.336470986329926 0.500210493128232 1 1 1 + 29 0.494551712079629 0.492195078237197 0.506931891990082 1 1 1 + 29 0.502398918867826 0.337446258122425 0.774475374172526 1 1 1 + 29 0.333813900917950 0.494806560903401 0.794640151090492 1 1 1 + 29 0.337811597248041 0.675869731687564 0.028983135976706 1 1 1 + 29 0.507158380585020 0.829723075240429 0.016734227828091 1 1 1 + 29 0.497658610668695 0.667111749724914 0.273305034812446 1 1 1 + 29 0.333859513548168 0.842647458993887 0.263044230290849 1 1 1 + 29 0.338269841912724 0.654411088332880 0.532741527607857 1 1 1 + 29 0.500974449404298 0.835087520509726 0.501144232120555 1 1 1 + 29 0.496097477383491 0.660556796740765 0.773441785017542 1 1 1 + 29 0.348361751723446 0.834231872623312 0.767735562210312 1 1 1 + 29 0.661875581908720 0.002159083874660 -0.019207778613067 1 1 1 + 29 0.837965476199716 0.157228065188790 0.000343855514523 1 1 1 + 29 0.819374776060596 0.008525143481976 0.234240498212259 1 1 1 + 29 0.653533282535851 0.164772971259621 0.239130829066821 1 1 1 + 29 0.676777979423416 0.007917243457007 0.489630083244473 1 1 1 + 29 0.824576247801047 0.176199353442228 0.502600575406410 1 1 1 + 29 0.823225991272629 -0.006804859111982 0.741287487110678 1 1 1 + 29 0.678043550069220 0.180461042652784 0.753524944086275 1 1 1 + 29 0.679748482387378 0.333945404257561 -0.004453122432306 1 1 1 + 29 0.847382865012204 0.499474556821464 0.021778053570321 1 1 1 + 29 0.819218004709528 0.323122337346861 0.255223085891680 1 1 1 + 29 0.660532824384576 0.506933465729958 0.238915050321568 1 1 1 + 29 0.663010105695648 0.346804679334129 0.512623427303218 1 1 1 + 29 0.836261911449478 0.495490753554132 0.477775899104368 1 1 1 + 29 0.834666382223745 0.340252557304125 0.756920029758083 1 1 1 + 29 0.669152205016670 0.511260347425315 0.742061092104514 1 1 1 + 29 0.674340010714713 0.665073001517420 -0.009160018423004 1 1 1 + 29 0.830397765515159 0.843187636890963 0.015765912799545 1 1 1 + 29 0.828294185367288 0.673083806669352 0.240530732030183 1 1 1 + 29 0.665178874366053 0.837798898336529 0.266324730318787 1 1 1 + 29 0.672324023992931 0.661058143034181 0.495223208161061 1 1 1 + 29 0.833470089618764 0.822160344196359 0.497321461964843 1 1 1 + 29 0.833715380700960 0.673185764307005 0.764194379311828 1 1 1 + 29 0.663974548070639 0.830118321379264 0.753587494085627 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.165982382155570 0.081030332496597 0.054950525614401 + 29 -0.673582808686510 0.785996858573062 -0.346730862962169 + 29 -0.184698246990940 -0.657026832509502 -0.467635166525104 + 29 0.540359852135554 0.287034766060083 0.251081109245558 + 29 -0.598536926344083 -0.268289307329284 -0.203436696194668 + 29 -0.085528379067411 -0.146827964067345 -0.183458679519814 + 29 0.021545285403467 -0.426526757098078 -0.662221404398278 + 29 0.494995849189793 -0.004814838200021 -0.461204482932388 + 29 0.119071574952797 -0.904689511427895 0.393164760121035 + 29 -0.691270528552465 -0.392122744814876 0.499436391985875 + 29 0.018444471565635 0.061951921057284 0.708353132271938 + 29 0.046406787835027 0.331337405027302 0.056520454648317 + 29 0.147829095943721 0.007049244203748 -0.128096395711700 + 29 -0.448535072230280 0.009661059413184 0.632072581858207 + 29 0.983460717271333 0.467955132657026 -0.445373031408379 + 29 -0.488594747636122 -0.389084487486650 0.109757142265810 + 29 -0.196539901195029 0.454178674172516 -0.380510393933455 + 29 -0.279350224512239 -0.309295089367886 -0.103786569748279 + 29 0.281820675309507 0.064624161562877 0.468437957185936 + 29 -0.348412277914302 -0.108377706897439 0.346965499133827 + 29 -0.067499625835433 -0.401655972271254 0.250111102563311 + 29 0.409034593040789 -0.072642521563650 -0.440531241153426 + 29 -0.748447961758688 -0.527901303817270 0.012892494204112 + 29 -0.150944310314556 0.896335413589285 -0.770448842853984 + 29 0.339630091881733 0.558930723171920 0.586764227715444 + 29 0.243991932545555 -0.265876051160398 -0.811593269547867 + 29 0.318397334284569 -0.138545797712012 -0.518455575077531 + 29 -0.399348122556512 -0.217913824394062 0.741633325617218 + 29 0.338107235963228 0.820165617864187 -0.255153497572097 + 29 0.232968965952092 0.156458840499044 -0.408222663545283 + 29 0.392543117588493 -0.618477648321962 -0.797149170237537 + 29 0.404305226674526 -0.446354593713698 -0.074706878967663 + 29 -0.023500337794221 -0.454836453776831 0.310927086546860 + 29 0.083379341668902 -0.729022993411265 0.326260942171882 + 29 0.264083038237863 -0.022940402257429 -0.948283053983457 + 29 0.030640540436290 0.364226042252861 0.126361825045777 + 29 0.336154259435306 0.349259165914670 -0.215521319892829 + 29 -0.553699856058833 -0.609695841155179 -0.047761642997559 + 29 0.140268570064266 0.020118734186611 0.723802765155450 + 29 0.235800997159795 -0.414415239277941 0.533502094187240 + 29 0.396586124015759 0.522562860767583 0.619399672800983 + 29 0.126595964782104 -0.161331402590222 0.221679030520968 + 29 -0.016763249397546 -0.032041738117963 0.427937392778931 + 29 -0.284160147984899 0.385495541632771 0.494096707548263 + 29 0.385100340090220 -0.480781187089225 0.261656601996210 + 29 -0.030730307989659 0.443003238820465 -0.036842015119243 + 29 -0.383279262946169 -0.138796150337390 0.391304406030434 + 29 0.627657296517526 -0.139588233865491 0.194712404638049 + 29 -0.211456667383108 0.215964852393803 -0.458217526102603 + 29 0.187003298531370 -0.515283110975730 0.416027808894531 + 29 -0.796690960977451 0.177382345414897 -0.635334378662961 + 29 -0.910825567683679 -0.243397292673801 0.196237430595670 + 29 0.549067381895785 0.352761460487989 -0.321290144837691 + 29 -0.474621021653638 0.231571110874838 0.159279015524995 + 29 -0.548841392245727 -0.484308239428899 -0.253335556097827 + 29 0.571522593654868 0.776465429762683 0.357101454213686 + 29 0.484901947645665 -0.398432392848959 -0.223174530695970 + 29 0.602998147845225 0.142919658043607 0.297320252346979 + 29 -0.676849111824797 -0.346597771687958 0.193681732927139 + 29 -0.549713498683233 0.550558802314075 -0.580423479677008 + 29 -0.068057161799363 0.384186570438583 0.471330554997078 + 29 0.290759685811769 -0.308405968358610 -0.728330000540321 + 29 -0.165365355998519 0.255926904908493 0.250154603249300 + 29 -0.143706163056946 0.664943408295984 -0.599783856717711 + 29 0.504541356285613 -0.095403125091205 -0.706113820241421 + 29 0.064442819788236 0.315118873892782 0.715628832082451 + 29 -0.258398824902058 0.491691277152862 -0.417512840029437 + 29 -0.062664112675444 0.384072627012089 0.570977297207937 + 29 0.413229584927938 -0.241005373514693 -0.385163913580693 + 29 0.401954158448220 -0.482508600041665 -0.253769295237481 + 29 -0.285560372710426 0.233450417642289 0.494381756807786 + 29 -0.079644616538503 0.359888594322612 0.404561488320018 + Velocity (bohr/fs) + 29 0.001447645463023 -0.000342172749568 -0.002590527635061 + 29 0.000834302583574 -0.005134675488669 0.000097089170012 + 29 0.000856020174628 0.000388581575809 0.000365236750696 + 29 -0.002529205001729 0.000712930160628 -0.000788307295220 + 29 -0.002021460439232 0.000416238170574 -0.000345691473364 + 29 0.001528397658529 -0.001802495383472 0.002798826770528 + 29 0.000740320990335 0.000460201871179 0.002987979613595 + 29 -0.003201405813280 -0.002735498476286 0.000987363935775 + 29 -0.001482628274744 0.000749950623101 0.001602644846914 + 29 0.001041529455172 -0.000837071853645 -0.000400770425891 + 29 -0.002185333060962 0.000387817928409 0.001594142543328 + 29 0.000361360857920 -0.000111894732834 0.002103764442961 + 29 -0.001238096741421 -0.000838524367754 -0.000982875010556 + 29 0.002447440182731 0.001564967233471 0.001593012669740 + 29 -0.000443881765025 -0.003660785773055 0.001215319098030 + 29 0.001947134173336 0.001269873028148 0.002512212566974 + 29 -0.000750372693558 -0.000510190051319 0.002398186893849 + 29 0.001691331106364 0.001797185440046 0.000432538810106 + 29 0.000141774096368 0.000541083191768 0.001206030825359 + 29 0.002910653263998 -0.002012231420761 0.000109460719519 + 29 0.000762341579570 0.000500246824720 0.002282731623453 + 29 0.000140758639259 -0.001532182419106 0.004680520481322 + 29 0.002953183561704 -0.000964532809427 0.002451055037405 + 29 0.001567052959787 -0.000500828299065 0.001224669323847 + 29 -0.002405428478503 -0.001586854102310 -0.000201397917198 + 29 -0.001441720293425 0.001075275911523 0.000619401258104 + 29 -0.001835406641683 0.003898718399807 0.002626885531076 + 29 0.001865563901824 -0.001170391430777 -0.000451502430009 + 29 0.001364053183720 -0.000793012628103 -0.000395189624054 + 29 -0.000268673581346 0.000914827403436 0.002297250645285 + 29 0.000659368010990 0.003552535672812 -0.000168791351833 + 29 0.000679829563405 0.001647633191958 -0.002196879818536 + 29 0.000361233964643 -0.000465054125419 0.000188258471204 + 29 -0.000645407333301 0.003186077270221 0.000186625659212 + 29 -0.000934858797140 -0.001498160472146 0.001897367435082 + 29 -0.000463014078880 -0.001393885313212 -0.000642260138107 + 29 0.001703184431100 -0.003250461057859 0.002716961295192 + 29 0.002838901907888 0.003399814879007 -0.000261532079293 + 29 -0.001632286825440 -0.000691519534838 0.001710917917170 + 29 -0.002936480631033 0.000990544254634 0.005788540513733 + 29 -0.002860092729827 -0.001352944392980 0.001125970552980 + 29 0.000557856273258 -0.000661205726707 -0.000148096435189 + 29 0.001262909899511 -0.000215730682240 0.002347343013140 + 29 0.000837698269184 0.000124108785808 -0.002364861812470 + 29 -0.002174444916580 0.000234996294774 0.004730577598115 + 29 0.002235181481012 -0.003589736432174 0.001768049067216 + 29 0.003027525046273 0.000604883733859 0.001473751510043 + 29 -0.000476597619205 0.000585440277455 0.002463734436631 + 29 0.001654921816304 -0.000866414999561 0.000429140191273 + 29 0.000932551760876 -0.000020275241178 -0.003884759061523 + 29 0.000230610281855 0.000768546253730 0.002255123331330 + 29 0.002777216272162 0.000339891588097 -0.002815255293764 + 29 -0.000644540276611 -0.000438273723922 0.000260652187669 + 29 -0.000089789283799 0.002431554752683 -0.000344728972900 + 29 0.002249983059385 0.002751222314288 0.000368352390209 + 29 0.001162564721380 -0.001559518877547 -0.003498870981658 + 29 0.000216644215913 0.004314533581671 -0.000429051060252 + 29 -0.000805766647412 -0.000235026539253 0.002402376086719 + 29 0.001272243116352 0.000041794946550 0.002142610473609 + 29 0.002707552235775 -0.001616683408203 0.002195221072948 + 29 0.001682522396197 0.000936191969240 -0.002328878610308 + 29 -0.001860727223804 0.000045111233388 -0.000581764696764 + 29 -0.000703171294896 -0.001357937000146 -0.000389322692446 + 29 0.002453985826822 -0.001135714311582 0.003692183539048 + 29 -0.002318757811965 0.000181511877139 0.003434530658632 + 29 -0.002065791344463 0.001489220742345 -0.002191161889983 + 29 0.000061311376362 -0.002780596558172 0.000235213712675 + 29 0.002126611930997 -0.002655606483456 -0.000471083258976 + 29 -0.002664725340878 0.001283458351731 0.001370855118093 + 29 -0.004593322541776 0.001175474151374 0.000932359465070 + 29 0.002524389285818 -0.000225159042036 -0.001114728698237 + 29 -0.001061581588987 -0.005405564792375 -0.003623074437735 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459057E+06 + 29 0.1661666978E+03 -0.1678724201E+04 0.1899768228E+02 + 29 0.1662228581E+03 -0.1678764768E+04 0.1899888290E+02 + 29 0.1661788769E+03 -0.1678627813E+04 0.1899944928E+02 + 29 0.1661944327E+03 -0.1678363591E+04 0.1900225086E+02 + 29 0.1662180533E+03 -0.1678485720E+04 0.1900069851E+02 + 29 0.1662344644E+03 -0.1678213558E+04 0.1900347622E+02 + 29 0.1661749499E+03 -0.1678607514E+04 0.1900260381E+02 + 29 0.1661786613E+03 -0.1678972711E+04 0.1899348635E+02 + 29 0.1662581023E+03 -0.1678608066E+04 0.1899948304E+02 + 29 0.1661877376E+03 -0.1679067845E+04 0.1899506863E+02 + 29 0.1662001582E+03 -0.1678347958E+04 0.1900202909E+02 + 29 0.1662554589E+03 -0.1678518796E+04 0.1900108378E+02 + 29 0.1661719560E+03 -0.1678392759E+04 0.1900037306E+02 + 29 0.1662544813E+03 -0.1678254155E+04 0.1900303041E+02 + 29 0.1662425731E+03 -0.1678787010E+04 0.1899712576E+02 + 29 0.1662217160E+03 -0.1678380363E+04 0.1900199737E+02 + 29 0.1662402096E+03 -0.1678501115E+04 0.1900075393E+02 + 29 0.1661390821E+03 -0.1678619511E+04 0.1900223100E+02 + 29 0.1661925180E+03 -0.1678709101E+04 0.1899718186E+02 + 29 0.1662068498E+03 -0.1678617690E+04 0.1899664013E+02 + 29 0.1661998248E+03 -0.1678467947E+04 0.1899926954E+02 + 29 0.1662277324E+03 -0.1678860650E+04 0.1899631639E+02 + 29 0.1662060681E+03 -0.1678743498E+04 0.1899966897E+02 + 29 0.1662011011E+03 -0.1678528340E+04 0.1900009249E+02 + 29 0.1661763431E+03 -0.1679067345E+04 0.1899324277E+02 + 29 0.1662617946E+03 -0.1678135764E+04 0.1900436398E+02 + 29 0.1662196815E+03 -0.1678258991E+04 0.1899949034E+02 + 29 0.1662685490E+03 -0.1678595586E+04 0.1899885249E+02 + 29 0.1662771182E+03 -0.1678015245E+04 0.1900645634E+02 + 29 0.1661669560E+03 -0.1678613196E+04 0.1899657646E+02 + 29 0.1662596178E+03 -0.1678269056E+04 0.1900151774E+02 + 29 0.1661660625E+03 -0.1678454092E+04 0.1900125722E+02 + 29 0.1661600577E+03 -0.1678534355E+04 0.1900110749E+02 + 29 0.1662870926E+03 -0.1678161977E+04 0.1900652383E+02 + 29 0.1662258635E+03 -0.1678509073E+04 0.1899720649E+02 + 29 0.1661708782E+03 -0.1678633689E+04 0.1899695181E+02 + 29 0.1662678878E+03 -0.1678567826E+04 0.1899799171E+02 + 29 0.1662637329E+03 -0.1678481669E+04 0.1900124363E+02 + 29 0.1661917375E+03 -0.1678503416E+04 0.1899674188E+02 + 29 0.1662011924E+03 -0.1678480451E+04 0.1900042553E+02 + 29 0.1661923559E+03 -0.1678488990E+04 0.1900286727E+02 + 29 0.1661877856E+03 -0.1678539461E+04 0.1899834846E+02 + 29 0.1661921214E+03 -0.1678484947E+04 0.1899832213E+02 + 29 0.1662417463E+03 -0.1678325892E+04 0.1900177754E+02 + 29 0.1661929000E+03 -0.1678698101E+04 0.1899806273E+02 + 29 0.1662142859E+03 -0.1678448665E+04 0.1900045135E+02 + 29 0.1662003977E+03 -0.1678380819E+04 0.1900134651E+02 + 29 0.1661525891E+03 -0.1678905421E+04 0.1899554320E+02 + 29 0.1662330367E+03 -0.1678050441E+04 0.1900302571E+02 + 29 0.1662333569E+03 -0.1678416522E+04 0.1899936864E+02 + 29 0.1663073463E+03 -0.1678319514E+04 0.1899984091E+02 + 29 0.1662866634E+03 -0.1678073314E+04 0.1900348947E+02 + 29 0.1662633001E+03 -0.1678286854E+04 0.1899980414E+02 + 29 0.1662060811E+03 -0.1678357244E+04 0.1900076647E+02 + 29 0.1661793342E+03 -0.1678403091E+04 0.1900028493E+02 + 29 0.1662486753E+03 -0.1678106242E+04 0.1900301679E+02 + 29 0.1662267114E+03 -0.1678245474E+04 0.1900088432E+02 + 29 0.1661643505E+03 -0.1678479216E+04 0.1899939341E+02 + 29 0.1662127236E+03 -0.1678650725E+04 0.1899847285E+02 + 29 0.1661792922E+03 -0.1678359453E+04 0.1900223054E+02 + 29 0.1662067756E+03 -0.1678423015E+04 0.1899951739E+02 + 29 0.1661940682E+03 -0.1678639612E+04 0.1899680184E+02 + 29 0.1662226537E+03 -0.1678203727E+04 0.1900496323E+02 + 29 0.1662073681E+03 -0.1678685997E+04 0.1899709738E+02 + 29 0.1662384590E+03 -0.1678331432E+04 0.1900048194E+02 + 29 0.1662149756E+03 -0.1678504109E+04 0.1899785996E+02 + 29 0.1662341438E+03 -0.1678000939E+04 0.1900532395E+02 + 29 0.1662068784E+03 -0.1678319936E+04 0.1899950671E+02 + 29 0.1661865868E+03 -0.1678479572E+04 0.1899919349E+02 + 29 0.1662255120E+03 -0.1678086733E+04 0.1900404887E+02 + 29 0.1662343319E+03 -0.1678594309E+04 0.1899814911E+02 + 29 0.1661754778E+03 -0.1678436223E+04 0.1899889737E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.6900000000E+02, Etot,Ep,Ek (eV) = -0.3576776701E+06 -0.3576785494E+06 0.8792073362E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.6900000000E+02 0.94470E+02 0.30000E+03 0.27489E+03 0.10000E+03 0.18968E+05 + TOTAL MOMENTUM + 0.87250E+00 -0.80749E+00 0.36585E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7124289526E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725388E+03 -0.165032E+01 0.234801E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.165033E+01 0.725589E+03 -0.317101E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.234795E+00 -0.317130E+00 0.726699E+03 + Pressure Internal(Hartree/bohr^3) + -0.4621371524E-02 0.1051404171E-04 -0.1495873079E-05 + 0.1051404171E-04 -0.4622652230E-02 0.2020310598E-05 + -0.1495873079E-05 0.2020310598E-05 -0.4629723964E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998836315400666 0.998502402606539 0.997627835415315 1 1 1 + 29 0.156216745449636 0.170835309917718 0.985944536557488 1 1 1 + 29 0.158995740101259 0.987538041233804 0.243077955820196 1 1 1 + 29 0.006812621735085 0.167599364152336 0.261253597636438 1 1 1 + 29 0.979288414967399 0.998983288323729 0.481240303241540 1 1 1 + 29 0.164685669589293 0.155001101999809 0.502956759715623 1 1 1 + 29 0.174983333015366 0.992010278684850 0.739205749614549 1 1 1 + 29 0.001850052112893 0.160427138096220 0.733709557986611 1 1 1 + 29 0.995535420207658 0.316951529837926 0.017328398777906 1 1 1 + 29 0.151460201002741 0.484662993169958 0.020728257275857 1 1 1 + 29 0.168699715880124 0.335481635160758 0.284331769237115 1 1 1 + 29 0.005966173158641 0.510495463737425 0.264239671948431 1 1 1 + 29 0.999949953823529 0.333034999349286 0.503836957557794 1 1 1 + 29 0.163448825454834 0.500321455374932 0.529203073403041 1 1 1 + 29 0.186774419681557 0.331117270693724 0.739369729768350 1 1 1 + 29 0.991313056694374 0.489734541128080 0.763681216008758 1 1 1 + 29 0.994150574660333 0.678884393119477 0.996439745445992 1 1 1 + 29 0.163262624055945 0.828536000373570 0.995962494815557 1 1 1 + 29 0.174658375676166 0.668052912989875 0.276310138438461 1 1 1 + 29 0.998374981467440 0.824360592709714 0.265217796236316 1 1 1 + 29 0.998244730926291 0.659879741485708 0.521574832208704 1 1 1 + 29 0.181206495486608 0.829427279020442 0.507176443783265 1 1 1 + 29 0.156257310391998 0.653587938420295 0.770868192339986 1 1 1 + 29 0.999760810717043 0.849295438616667 0.728324038819331 1 1 1 + 29 0.335019164360634 0.011333175183823 0.016031419025124 1 1 1 + 29 0.506087252359847 0.159576701139416 0.972627989600729 1 1 1 + 29 0.505761030746854 0.001396341789189 0.240639275757771 1 1 1 + 29 0.326030155647032 0.163981909174569 0.271282353611802 1 1 1 + 29 0.344721167763082 0.008899262679215 0.494504667276517 1 1 1 + 29 0.511215066939175 0.175944395984843 0.495088777023449 1 1 1 + 29 0.514122846776843 0.996059620416241 0.721817609762740 1 1 1 + 29 0.343398570915385 0.157807957813130 0.743341220776006 1 1 1 + 29 0.327753491217036 0.316403667545211 0.018902120063386 1 1 1 + 29 0.501184700011605 0.494807639217732 0.016458870994363 1 1 1 + 29 0.505307473584494 0.328065332769595 0.225454252857550 1 1 1 + 29 0.331428827660068 0.502433691571332 0.258191690779972 1 1 1 + 29 0.346955665609118 0.336305244187016 0.500417500348495 1 1 1 + 29 0.494698206366423 0.492370143807346 0.506912683784943 1 1 1 + 29 0.502315933411433 0.337411375948793 0.774596720551754 1 1 1 + 29 0.333664725850108 0.494859221324039 0.795070778693584 1 1 1 + 29 0.337665136278851 0.675798108721658 0.029061495555716 1 1 1 + 29 0.507185522322545 0.829690984016486 0.016720743708886 1 1 1 + 29 0.497722175747827 0.667101135440172 0.273477443014290 1 1 1 + 29 0.333903584824766 0.842651000256070 0.262860836924760 1 1 1 + 29 0.338157907796630 0.654426254192636 0.533095277496094 1 1 1 + 29 0.501086958504760 0.834904078251716 0.501277857101987 1 1 1 + 29 0.496252257074727 0.660588155711836 0.773548744041591 1 1 1 + 29 0.348333421547606 0.834262260300462 0.767919186293696 1 1 1 + 29 0.661960202007965 0.002114046443072 0.980829364191639 1 1 1 + 29 0.838011020308074 0.157230647444055 0.000046742215111 1 1 1 + 29 0.819391929192480 0.008562515271744 0.234417102256075 1 1 1 + 29 0.653679173414519 0.164791748131296 0.238916616625579 1 1 1 + 29 0.676741761093674 0.007892759665502 0.489653093622472 1 1 1 + 29 0.824575053554486 0.176319895233304 0.502572927303369 1 1 1 + 29 0.823342864631774 0.993336745279088 0.741317901377017 1 1 1 + 29 0.678097962832452 0.180377267184611 0.753257528689693 1 1 1 + 29 0.679755977915016 0.334164948479087 0.995516883979012 1 1 1 + 29 0.847338169877642 0.499461750467412 0.021955978178734 1 1 1 + 29 0.819286651459966 0.323126859178487 0.255382521127989 1 1 1 + 29 0.660672691875063 0.506848397013705 0.239086564590082 1 1 1 + 29 0.663095110337181 0.346849028379470 0.512442984242855 1 1 1 + 29 0.836166397612879 0.495495175104442 0.477739692284521 1 1 1 + 29 0.834632210861376 0.340182546802813 0.756888068529597 1 1 1 + 29 0.669276496225020 0.511198643009646 0.742345619233816 1 1 1 + 29 0.674219991722896 0.665082787270342 0.991106206760380 1 1 1 + 29 0.830293530898968 0.843260252468668 0.015593287176086 1 1 1 + 29 0.828299071347196 0.672940674937845 0.240552834011735 1 1 1 + 29 0.665286152146950 0.837662798095903 0.266283244744936 1 1 1 + 29 0.672187261872627 0.661124307493197 0.495330552102626 1 1 1 + 29 0.833236514574580 0.822222771244864 0.497394383909952 1 1 1 + 29 0.833844200240104 0.673172821048845 0.764105192011926 1 1 1 + 29 0.663921771332990 0.829844233667989 0.753310221327335 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001163684599335 -0.001497597393461 -0.002372164584685 1 1 1 + 29 0.156216745449635 0.170835309917719 -0.014055463442512 1 1 1 + 29 0.158995740101259 -0.012461958766197 0.243077955820196 1 1 1 + 29 0.006812621735084 0.167599364152336 0.261253597636438 1 1 1 + 29 -0.020711585032602 -0.001016711676271 0.481240303241539 1 1 1 + 29 0.164685669589292 0.155001101999808 0.502956759715622 1 1 1 + 29 0.174983333015366 -0.007989721315149 0.739205749614549 1 1 1 + 29 0.001850052112893 0.160427138096220 0.733709557986611 1 1 1 + 29 -0.004464579792342 0.316951529837926 0.017328398777907 1 1 1 + 29 0.151460201002741 0.484662993169958 0.020728257275857 1 1 1 + 29 0.168699715880124 0.335481635160759 0.284331769237115 1 1 1 + 29 0.005966173158641 0.510495463737426 0.264239671948431 1 1 1 + 29 -0.000050046176472 0.333034999349287 0.503836957557793 1 1 1 + 29 0.163448825454834 0.500321455374932 0.529203073403042 1 1 1 + 29 0.186774419681558 0.331117270693725 0.739369729768350 1 1 1 + 29 -0.008686943305625 0.489734541128080 0.763681216008758 1 1 1 + 29 -0.005849425339667 0.678884393119476 -0.003560254554007 1 1 1 + 29 0.163262624055946 0.828536000373570 -0.004037505184444 1 1 1 + 29 0.174658375676165 0.668052912989875 0.276310138438461 1 1 1 + 29 -0.001625018532561 0.824360592709714 0.265217796236316 1 1 1 + 29 -0.001755269073708 0.659879741485710 0.521574832208704 1 1 1 + 29 0.181206495486608 0.829427279020443 0.507176443783263 1 1 1 + 29 0.156257310391997 0.653587938420294 0.770868192339986 1 1 1 + 29 -0.000239189282958 0.849295438616667 0.728324038819332 1 1 1 + 29 0.335019164360633 0.011333175183822 0.016031419025124 1 1 1 + 29 0.506087252359847 0.159576701139415 -0.027372010399270 1 1 1 + 29 0.505761030746854 0.001396341789188 0.240639275757771 1 1 1 + 29 0.326030155647031 0.163981909174568 0.271282353611803 1 1 1 + 29 0.344721167763082 0.008899262679216 0.494504667276517 1 1 1 + 29 0.511215066939174 0.175944395984843 0.495088777023450 1 1 1 + 29 0.514122846776843 -0.003940379583759 0.721817609762740 1 1 1 + 29 0.343398570915384 0.157807957813130 0.743341220776007 1 1 1 + 29 0.327753491217036 0.316403667545211 0.018902120063386 1 1 1 + 29 0.501184700011606 0.494807639217732 0.016458870994363 1 1 1 + 29 0.505307473584495 0.328065332769595 0.225454252857551 1 1 1 + 29 0.331428827660068 0.502433691571332 0.258191690779971 1 1 1 + 29 0.346955665609118 0.336305244187015 0.500417500348494 1 1 1 + 29 0.494698206366424 0.492370143807346 0.506912683784943 1 1 1 + 29 0.502315933411433 0.337411375948793 0.774596720551754 1 1 1 + 29 0.333664725850108 0.494859221324038 0.795070778693583 1 1 1 + 29 0.337665136278851 0.675798108721658 0.029061495555716 1 1 1 + 29 0.507185522322545 0.829690984016485 0.016720743708886 1 1 1 + 29 0.497722175747827 0.667101135440172 0.273477443014291 1 1 1 + 29 0.333903584824766 0.842651000256070 0.262860836924760 1 1 1 + 29 0.338157907796630 0.654426254192634 0.533095277496094 1 1 1 + 29 0.501086958504760 0.834904078251716 0.501277857101987 1 1 1 + 29 0.496252257074727 0.660588155711837 0.773548744041591 1 1 1 + 29 0.348333421547606 0.834262260300462 0.767919186293696 1 1 1 + 29 0.661960202007964 0.002114046443072 -0.019170635808360 1 1 1 + 29 0.838011020308074 0.157230647444054 0.000046742215111 1 1 1 + 29 0.819391929192480 0.008562515271744 0.234417102256075 1 1 1 + 29 0.653679173414518 0.164791748131296 0.238916616625579 1 1 1 + 29 0.676741761093674 0.007892759665502 0.489653093622473 1 1 1 + 29 0.824575053554486 0.176319895233304 0.502572927303368 1 1 1 + 29 0.823342864631773 -0.006663254720911 0.741317901377018 1 1 1 + 29 0.678097962832453 0.180377267184612 0.753257528689692 1 1 1 + 29 0.679755977915016 0.334164948479087 -0.004483116020988 1 1 1 + 29 0.847338169877642 0.499461750467412 0.021955978178734 1 1 1 + 29 0.819286651459966 0.323126859178487 0.255382521127989 1 1 1 + 29 0.660672691875062 0.506848397013705 0.239086564590083 1 1 1 + 29 0.663095110337181 0.346849028379471 0.512442984242856 1 1 1 + 29 0.836166397612879 0.495495175104442 0.477739692284521 1 1 1 + 29 0.834632210861377 0.340182546802813 0.756888068529598 1 1 1 + 29 0.669276496225020 0.511198643009646 0.742345619233816 1 1 1 + 29 0.674219991722895 0.665082787270343 -0.008893793239620 1 1 1 + 29 0.830293530898969 0.843260252468667 0.015593287176086 1 1 1 + 29 0.828299071347195 0.672940674937844 0.240552834011735 1 1 1 + 29 0.665286152146949 0.837662798095903 0.266283244744936 1 1 1 + 29 0.672187261872627 0.661124307493198 0.495330552102626 1 1 1 + 29 0.833236514574579 0.822222771244863 0.497394383909951 1 1 1 + 29 0.833844200240104 0.673172821048845 0.764105192011926 1 1 1 + 29 0.663921771332989 0.829844233667988 0.753310221327335 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.156299409347447 0.085402581416661 0.039995266034079 + 29 -0.666998697456012 0.765437105730853 -0.348194004252703 + 29 -0.176457051584884 -0.656623328196797 -0.474532803309103 + 29 0.527151751440235 0.295201609251354 0.243206484486446 + 29 -0.604865397700585 -0.259816602803693 -0.202390664563544 + 29 -0.074378584880125 -0.151272702378435 -0.167583109156076 + 29 0.019329832377662 -0.426048501606089 -0.654063162458587 + 29 0.481161045158964 -0.016230744209944 -0.454665893184855 + 29 0.106511810280887 -0.898888398035252 0.398015872316776 + 29 -0.682330680715795 -0.389249540312088 0.487941834319555 + 29 0.003994029504015 0.069257649491261 0.705154120223182 + 29 0.042096752986384 0.328809482149738 0.058846201056711 + 29 0.140534062839622 0.000033505585328 -0.141838680917254 + 29 -0.439440752370946 0.026426837527840 0.628477666209483 + 29 0.985610056200426 0.453636797967754 -0.440803020960968 + 29 -0.478044326090599 -0.377831042072394 0.115895016517157 + 29 -0.203059809753385 0.450506113085844 -0.372630026168774 + 29 -0.272197025722708 -0.300711778594990 -0.106013458830102 + 29 0.278443822154932 0.066635966684725 0.464609042071956 + 29 -0.329718257378546 -0.114117511834120 0.338027241669428 + 29 -0.065586876648659 -0.400201202192152 0.253615670953259 + 29 0.401307200821809 -0.078408116119021 -0.425438710529441 + 29 -0.738259187699081 -0.535768626295981 0.008724139795785 + 29 -0.138579958297661 0.893150754865387 -0.761312235865815 + 29 0.327198183870672 0.551493318332717 0.589339308929776 + 29 0.233704678114760 -0.256036651526192 -0.810368006316088 + 29 0.302665649570959 -0.118964065821864 -0.502692198271484 + 29 -0.388051202282660 -0.224637784629329 0.737425765874291 + 29 0.342450264210289 0.825817758931307 -0.260004639668285 + 29 0.218381548013276 0.156805964119831 -0.393459993693402 + 29 0.389022799502835 -0.598814564989594 -0.797681723601713 + 29 0.405052825160669 -0.435145071407849 -0.087789473616247 + 29 -0.016129108240190 -0.449364684665823 0.305272037912674 + 29 0.074557687282652 -0.714223242328371 0.311731257661582 + 29 0.257933393505424 -0.033254749973061 -0.936167085484690 + 29 0.026712987929534 0.362944159722353 0.111447310211552 + 29 0.339051745752610 0.327149258720071 -0.202316154226454 + 29 -0.540167431634367 -0.591345907676115 -0.054861499484345 + 29 0.131119401976114 0.009206460125401 0.730833351634650 + 29 0.223560939846673 -0.409166089178870 0.547898519693309 + 29 0.380696749956029 0.517513474746420 0.620932237959204 + 29 0.126476632406494 -0.168808248681642 0.212465916472854 + 29 -0.001993166648806 -0.031084137362453 0.441708113038124 + 29 -0.281473213031333 0.386647958491713 0.476339914954179 + 29 0.369008044662282 -0.475120920108037 0.271419386008179 + 29 -0.015668240664104 0.426323656338335 -0.032644003544510 + 29 -0.364859175635667 -0.133341012377473 0.396440881083275 + 29 0.616115165950946 -0.139469599090462 0.199124470025391 + 29 -0.198485764438045 0.214937104918532 -0.451806872761399 + 29 0.192813920228369 -0.514968286211260 0.397379240661591 + 29 -0.797145923896919 0.178069264318587 -0.618997985421132 + 29 -0.898436644170889 -0.244625238617088 0.187143324324676 + 29 0.545674994138024 0.349014422897218 -0.317744324241715 + 29 -0.472781819869740 0.245342994402092 0.160702799771462 + 29 -0.534668868877487 -0.465319866505558 -0.248421308072031 + 29 0.584808159385052 0.766008001742209 0.337549797623048 + 29 0.486550688283264 -0.378710828767887 -0.222871306336538 + 29 0.595990247837128 0.142941078995253 0.306488902022211 + 29 -0.674133332177617 -0.345314296146416 0.209608855574950 + 29 -0.529741554012657 0.546079475651294 -0.572812457699786 + 29 -0.052320196671461 0.385333796659251 0.456824396343952 + 29 0.279123323693774 -0.314981981036268 -0.738549905046086 + 29 -0.176135216228231 0.243988920588092 0.246434330811993 + 29 -0.137798210232776 0.660871782017696 -0.589465210157122 + 29 0.487182861811072 -0.095479582883026 -0.698150030644824 + 29 0.051948659774532 0.323807427301185 0.703639060394178 + 29 -0.262717803609107 0.471351321161921 -0.423701300489798 + 29 -0.046919750167030 0.367240656396482 0.575019683666063 + 29 0.401301047034445 -0.225781396453301 -0.387297400532258 + 29 0.372805144479310 -0.478174624466975 -0.248593212709981 + 29 -0.270706200512165 0.235203813261210 0.479731483765074 + 29 -0.087957222234095 0.326131526632174 0.381599787052801 + Velocity (bohr/fs) + 29 0.001589224986795 -0.000389005466838 -0.002772524118482 + 29 0.001086945708099 -0.005697325004624 0.000206311016745 + 29 0.000965004662317 0.000608341459743 0.000528461655785 + 29 -0.002851276564040 0.000672909393914 -0.000912620949021 + 29 -0.001974263310239 0.000521441006429 -0.000307992672035 + 29 0.001651162082142 -0.001875191248817 0.003032257808811 + 29 0.000782258917097 0.000616313077320 0.003376638427405 + 29 -0.003553522617104 -0.002909712929360 0.001187023860660 + 29 -0.001612153231452 0.001065701682502 0.001589353259003 + 29 0.001312496954236 -0.000775603934738 -0.000572995100491 + 29 -0.002330323048079 0.000393524693993 0.001488124646059 + 29 0.000371677866649 -0.000216925268350 0.002223055817251 + 29 -0.001361068230417 -0.000893931653046 -0.001006609826423 + 29 0.002737619533723 0.001661072781926 0.001509576564962 + 29 -0.000764303356792 -0.004034600548390 0.001425358320293 + 29 0.002216531765965 0.001465784641861 0.002641647223587 + 29 -0.000739830182712 -0.000677259932765 0.002665202368729 + 29 0.001882665180915 0.002004040308242 0.000491652869822 + 29 0.000067981868829 0.000556718052509 0.001146015950683 + 29 0.003199779919083 -0.002109721854923 0.000015099773342 + 29 0.000831473124884 0.000651441941108 0.002356103256196 + 29 0.000029860693827 -0.001609135092837 0.005112202261267 + 29 0.003364828614781 -0.000869515515395 0.002606745561907 + 29 0.001711521361301 -0.000798342558461 0.001530934713042 + 29 -0.002660129380168 -0.001854192689626 -0.000388650873399 + 29 -0.001605934785724 0.001222284269489 0.000899789392977 + 29 -0.002046376802808 0.004189597715377 0.002948422215992 + 29 0.002103125741011 -0.001180715313263 -0.000699840564566 + 29 0.001351679446455 -0.001088213308194 -0.000344506200015 + 29 -0.000352941855329 0.000927733231781 0.002564912594152 + 29 0.000586351572223 0.003963130302507 0.000056482977113 + 29 0.000604023168798 0.001885004997109 -0.002315226939096 + 29 0.000390521006431 -0.000361277118375 0.000109194954449 + 29 -0.000710639196957 0.003606382745716 0.000104228439251 + 29 -0.001072779830260 -0.001586957040081 0.002299479298182 + 29 -0.000501524305210 -0.001591949324898 -0.000719118139843 + 29 0.001713587867134 -0.003561361045725 0.002954978677534 + 29 0.003184953540596 0.003798102303600 -0.000263286274084 + 29 -0.001778297846405 -0.000740691487926 0.001606378356588 + 29 -0.003194878931946 0.001176741068788 0.006003618483358 + 29 -0.003160627570744 -0.001594700071439 0.001015252561089 + 29 0.000556536363469 -0.000655170863476 -0.000221999786337 + 29 0.001347557458205 -0.000220365841738 0.002370705546855 + 29 0.000975781035500 0.000017789189033 -0.002661901512129 + 29 -0.002427099449083 0.000391812438796 0.004958286422854 + 29 0.002386951757739 -0.003951204187380 0.001892956561276 + 29 0.003334597172855 0.000684403223878 0.001452613096628 + 29 -0.000691713387668 0.000664724371288 0.002565115975552 + 29 0.001822921997225 -0.000986403783007 0.000591746799452 + 29 0.000936749260913 0.000131004807691 -0.004257069473110 + 29 0.000481629019414 0.000765720804690 0.002587097984456 + 29 0.003225228903416 0.000434208275534 -0.003054541174545 + 29 -0.000848469699038 -0.000570627951456 0.000372199043434 + 29 0.000044713431972 0.002518545328042 -0.000414470105894 + 29 0.002556323384179 0.003070226216024 0.000466548323112 + 29 0.001066660713015 -0.001889077891532 -0.003828576420431 + 29 0.000086802900235 0.004709333410824 -0.000390799222735 + 29 -0.001035588010944 -0.000292602294142 0.002468680220645 + 29 0.001554816723019 0.000146986049472 0.002221774585484 + 29 0.003042954336129 -0.001883913850613 0.002508338726218 + 29 0.001809423240912 0.000882905049278 -0.002617323163189 + 29 -0.002065758359879 0.000140367952978 -0.000402213105986 + 29 -0.000698174185415 -0.001520011123046 -0.000488112605877 + 29 0.002654762736376 -0.001405709676814 0.004107677413972 + 29 -0.002615961756757 0.000221550933792 0.003865168561087 + 29 -0.002216947642207 0.001491127278587 -0.002543419396778 + 29 0.000142470497078 -0.003103491547427 0.000375057084546 + 29 0.002280702686107 -0.002939038832488 -0.000671359658519 + 29 -0.002958112189007 0.001435797448029 0.001574134410047 + 29 -0.005005842070138 0.001393965920414 0.001067207459693 + 29 0.002770426238160 -0.000309169358458 -0.001331271749010 + 29 -0.001105575603480 -0.005857595292833 -0.003974385391522 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 + 29 0.1661674767E+03 -0.1678714621E+04 0.1899762575E+02 + 29 0.1662208051E+03 -0.1678758499E+04 0.1899876302E+02 + 29 0.1661788372E+03 -0.1678635533E+04 0.1899948437E+02 + 29 0.1661937353E+03 -0.1678362886E+04 0.1900227044E+02 + 29 0.1662171911E+03 -0.1678478188E+04 0.1900066442E+02 + 29 0.1662320284E+03 -0.1678206104E+04 0.1900333320E+02 + 29 0.1661758444E+03 -0.1678600439E+04 0.1900259247E+02 + 29 0.1661784505E+03 -0.1678969955E+04 0.1899350869E+02 + 29 0.1662569416E+03 -0.1678617593E+04 0.1899949388E+02 + 29 0.1661881438E+03 -0.1679067376E+04 0.1899518971E+02 + 29 0.1661989711E+03 -0.1678346374E+04 0.1900198589E+02 + 29 0.1662547368E+03 -0.1678513294E+04 0.1900099160E+02 + 29 0.1661715754E+03 -0.1678392351E+04 0.1900034488E+02 + 29 0.1662534476E+03 -0.1678246984E+04 0.1900300332E+02 + 29 0.1662415510E+03 -0.1678787803E+04 0.1899705581E+02 + 29 0.1662195349E+03 -0.1678387208E+04 0.1900199636E+02 + 29 0.1662388758E+03 -0.1678496829E+04 0.1900067584E+02 + 29 0.1661395230E+03 -0.1678609807E+04 0.1900216839E+02 + 29 0.1661929627E+03 -0.1678707835E+04 0.1899718034E+02 + 29 0.1662052138E+03 -0.1678631216E+04 0.1899664876E+02 + 29 0.1661996208E+03 -0.1678478418E+04 0.1899938710E+02 + 29 0.1662264885E+03 -0.1678861215E+04 0.1899628039E+02 + 29 0.1662065293E+03 -0.1678731840E+04 0.1899966526E+02 + 29 0.1662007475E+03 -0.1678535687E+04 0.1900007819E+02 + 29 0.1661765431E+03 -0.1679057797E+04 0.1899326161E+02 + 29 0.1662604292E+03 -0.1678135683E+04 0.1900433074E+02 + 29 0.1662173273E+03 -0.1678266951E+04 0.1899947600E+02 + 29 0.1662681608E+03 -0.1678593338E+04 0.1899885031E+02 + 29 0.1662771871E+03 -0.1678023157E+04 0.1900649411E+02 + 29 0.1661676274E+03 -0.1678603265E+04 0.1899660176E+02 + 29 0.1662580099E+03 -0.1678288598E+04 0.1900161731E+02 + 29 0.1661674824E+03 -0.1678440214E+04 0.1900127227E+02 + 29 0.1661604502E+03 -0.1678534753E+04 0.1900115033E+02 + 29 0.1662850698E+03 -0.1678156194E+04 0.1900643176E+02 + 29 0.1662242847E+03 -0.1678519944E+04 0.1899725473E+02 + 29 0.1661699902E+03 -0.1678640218E+04 0.1899692131E+02 + 29 0.1662656929E+03 -0.1678565226E+04 0.1899797303E+02 + 29 0.1662605207E+03 -0.1678485201E+04 0.1900113381E+02 + 29 0.1661914263E+03 -0.1678514098E+04 0.1899677251E+02 + 29 0.1662018872E+03 -0.1678473559E+04 0.1900037514E+02 + 29 0.1661920783E+03 -0.1678484550E+04 0.1900282840E+02 + 29 0.1661866339E+03 -0.1678536629E+04 0.1899828155E+02 + 29 0.1661922317E+03 -0.1678480106E+04 0.1899830812E+02 + 29 0.1662402825E+03 -0.1678333688E+04 0.1900176530E+02 + 29 0.1661928020E+03 -0.1678700898E+04 0.1899807359E+02 + 29 0.1662129262E+03 -0.1678441575E+04 0.1900035966E+02 + 29 0.1662006406E+03 -0.1678375195E+04 0.1900134587E+02 + 29 0.1661522360E+03 -0.1678899336E+04 0.1899548813E+02 + 29 0.1662307389E+03 -0.1678059832E+04 0.1900309192E+02 + 29 0.1662323768E+03 -0.1678403900E+04 0.1899929480E+02 + 29 0.1663063473E+03 -0.1678331697E+04 0.1899998909E+02 + 29 0.1662848733E+03 -0.1678075931E+04 0.1900348391E+02 + 29 0.1662626216E+03 -0.1678294326E+04 0.1899983529E+02 + 29 0.1662086062E+03 -0.1678340505E+04 0.1900075182E+02 + 29 0.1661791957E+03 -0.1678404786E+04 0.1900032989E+02 + 29 0.1662475604E+03 -0.1678108982E+04 0.1900303427E+02 + 29 0.1662243251E+03 -0.1678246792E+04 0.1900086491E+02 + 29 0.1661655184E+03 -0.1678486050E+04 0.1899951388E+02 + 29 0.1662146358E+03 -0.1678652610E+04 0.1899857890E+02 + 29 0.1661794376E+03 -0.1678360071E+04 0.1900227844E+02 + 29 0.1662068217E+03 -0.1678422154E+04 0.1899951606E+02 + 29 0.1661946870E+03 -0.1678631155E+04 0.1899675143E+02 + 29 0.1662221043E+03 -0.1678200432E+04 0.1900496386E+02 + 29 0.1662058449E+03 -0.1678685193E+04 0.1899704669E+02 + 29 0.1662375877E+03 -0.1678338405E+04 0.1900053838E+02 + 29 0.1662134625E+03 -0.1678516250E+04 0.1899788833E+02 + 29 0.1662333831E+03 -0.1677995893E+04 0.1900530449E+02 + 29 0.1662067388E+03 -0.1678324210E+04 0.1899960908E+02 + 29 0.1661871888E+03 -0.1678469963E+04 0.1899927239E+02 + 29 0.1662239224E+03 -0.1678098888E+04 0.1900410990E+02 + 29 0.1662331805E+03 -0.1678602888E+04 0.1899821757E+02 + 29 0.1661741632E+03 -0.1678436891E+04 0.1899894302E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7000000000E+02, Etot,Ep,Ek (eV) = -0.3576775316E+06 -0.3576786008E+06 0.1069183706E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7000000000E+02 0.11488E+03 0.30000E+03 0.27261E+03 0.10000E+03 0.19082E+05 + TOTAL MOMENTUM + 0.93739E+00 -0.86709E+00 0.39289E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7885552574E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725428E+03 -0.160844E+01 0.196504E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.160839E+01 0.725618E+03 -0.329855E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.196527E+00 -0.329827E+00 0.726780E+03 + Pressure Internal(Hartree/bohr^3) + -0.4621623584E-02 0.1024705049E-04 -0.1251979923E-05 + 0.1024705049E-04 -0.4622834285E-02 0.2101381007E-05 + -0.1251979923E-05 0.2101381007E-05 -0.4630240181E-02 + Position (normalized), move_x, move_y, move_z + 29 0.998917576622294 0.998482182291848 0.997417624835463 1 1 1 + 29 0.156276237867734 0.170542557493127 0.985963797543445 1 1 1 + 29 0.159045653187192 0.987573317798113 0.243122917609726 1 1 1 + 29 0.006665104335528 0.167631246377231 0.261181992096071 1 1 1 + 29 0.979193049490135 0.999011408223284 0.481219119556408 1 1 1 + 29 0.164769482773576 0.154907564474092 0.503187961226443 1 1 1 + 29 0.175022659244862 0.992044346089843 0.739468109105581 1 1 1 + 29 0.001667431069202 0.160280470090307 0.733804143608432 1 1 1 + 29 0.995453350286098 0.317011571072868 0.017444489863560 1 1 1 + 29 0.151531178569979 0.484626587705597 0.020679785173493 1 1 1 + 29 0.168582134054285 0.335501002661320 0.284436981066938 1 1 1 + 29 0.005984628393057 0.510482223102537 0.264407269286004 1 1 1 + 29 0.999880312215268 0.332989904437979 0.503762276194386 1 1 1 + 29 0.163589996450867 0.500405064064881 0.529310712195759 1 1 1 + 29 0.186728976561118 0.330910573858487 0.739482204367212 1 1 1 + 29 0.991428211013395 0.489811123455833 0.763879889320677 1 1 1 + 29 0.994114672693962 0.678847080316932 0.996645321953863 1 1 1 + 29 0.163359497874263 0.828639196265442 0.996000808458440 1 1 1 + 29 0.174659859238317 0.668080531153946 0.276391985034903 1 1 1 + 29 0.998538699539945 0.824254964564357 0.265215395531098 1 1 1 + 29 0.998287133192965 0.659915400353163 0.521750455363420 1 1 1 + 29 0.181205197426471 0.829346653597038 0.507567733418553 1 1 1 + 29 0.156432209343446 0.653547819451802 0.771065348101500 1 1 1 + 29 0.999848117393548 0.849248924496423 0.728447861819178 1 1 1 + 29 0.334882686748244 0.011235785906884 0.015995833010492 1 1 1 + 29 0.506004607287700 0.159640148893754 0.972704569312942 1 1 1 + 29 0.505655685522613 0.001608518766256 0.240867646283465 1 1 1 + 29 0.326138960276759 0.163923917402336 0.271221668222883 1 1 1 + 29 0.344786960586792 0.008838596466068 0.494481324608108 1 1 1 + 29 0.511195736589036 0.175990100011072 0.495286983149404 1 1 1 + 29 0.514149706927836 0.996263726434552 0.721830245189029 1 1 1 + 29 0.343426210495762 0.157906088368728 0.743166952424112 1 1 1 + 29 0.327773303890585 0.316388583027109 0.018907182698994 1 1 1 + 29 0.501148330562971 0.494994555480350 0.016463490116783 1 1 1 + 29 0.505251554376211 0.327985510587133 0.225638062951553 1 1 1 + 29 0.331403341426810 0.502350848856203 0.258136108337393 1 1 1 + 29 0.347039738771849 0.336123303987818 0.500643218381709 1 1 1 + 29 0.494862647166603 0.492565872741750 0.506893336510628 1 1 1 + 29 0.502225310308551 0.337373947186241 0.774710611227473 1 1 1 + 29 0.333501996852186 0.494921441727222 0.795519317275256 1 1 1 + 29 0.337503037014405 0.675714047091511 0.029131808935052 1 1 1 + 29 0.507212713146036 0.829659113362550 0.016701718316417 1 1 1 + 29 0.497790167656931 0.667090236233024 0.273652199469328 1 1 1 + 29 0.333954775396505 0.842649195685794 0.262654423076563 1 1 1 + 29 0.338032893282649 0.654449339514000 0.533467616010947 1 1 1 + 29 0.501207478565615 0.834701779241603 0.501421435510896 1 1 1 + 29 0.496423021617890 0.660623612464520 0.773654504782737 1 1 1 + 29 0.348294222335776 0.834296767174384 0.768111196210366 1 1 1 + 29 0.662053546956729 0.002062784967265 0.980878876422968 1 1 1 + 29 0.838056927522068 0.157240854697572 0.999720452888703 1 1 1 + 29 0.819421795698129 0.008599897936623 0.234619351244128 1 1 1 + 29 0.653848149555673 0.164815361387514 0.238683523942741 1 1 1 + 29 0.676695146504095 0.007861535187026 0.489684587842641 1 1 1 + 29 0.824580613005965 0.176445229591015 0.502539880659949 1 1 1 + 29 0.823475555551564 0.993494875575932 0.741355808159121 1 1 1 + 29 0.678147684160140 0.180276619052558 0.752964289718588 1 1 1 + 29 0.679756956629463 0.334405158842683 0.995489649170751 1 1 1 + 29 0.847281764432824 0.499445991155241 0.022139565577955 1 1 1 + 29 0.819369795643631 0.323136687044429 0.255548441190511 1 1 1 + 29 0.660829896620986 0.506749546275710 0.239282369896277 1 1 1 + 29 0.663186752910628 0.346890874047737 0.512240148114832 1 1 1 + 29 0.836060239196771 0.495504457151724 0.477716999265407 1 1 1 + 29 0.834598222092584 0.340104164310405 0.756848550849381 1 1 1 + 29 0.669411379560918 0.511123113253749 0.742662617849411 1 1 1 + 29 0.674084624164802 0.665094630705409 0.991405994475173 1 1 1 + 29 0.830181333219000 0.843333210063115 0.015393456033094 1 1 1 + 29 0.828308094228386 0.672780824411707 0.240585655158127 1 1 1 + 29 0.665401530828395 0.837511970981591 0.266226416824813 1 1 1 + 29 0.672035234577623 0.661198314562176 0.495453723432380 1 1 1 + 29 0.832981388003615 0.822296431868967 0.497477743166470 1 1 1 + 29 0.833985847039744 0.673155581260334 0.763999428698676 1 1 1 + 29 0.663866614864694 0.829546466286678 0.753005487542219 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.001082423377706 -0.001517817708152 -0.002582375164537 1 1 1 + 29 0.156276237867734 0.170542557493128 -0.014036202456554 1 1 1 + 29 0.159045653187191 -0.012426682201888 0.243122917609726 1 1 1 + 29 0.006665104335527 0.167631246377232 0.261181992096071 1 1 1 + 29 -0.020806950509866 -0.000988591776716 0.481219119556407 1 1 1 + 29 0.164769482773575 0.154907564474091 0.503187961226442 1 1 1 + 29 0.175022659244862 -0.007955653910156 0.739468109105582 1 1 1 + 29 0.001667431069202 0.160280470090307 0.733804143608433 1 1 1 + 29 -0.004546649713902 0.317011571072868 0.017444489863560 1 1 1 + 29 0.151531178569979 0.484626587705597 0.020679785173493 1 1 1 + 29 0.168582134054285 0.335501002661320 0.284436981066938 1 1 1 + 29 0.005984628393057 0.510482223102538 0.264407269286003 1 1 1 + 29 -0.000119687784732 0.332989904437980 0.503762276194385 1 1 1 + 29 0.163589996450867 0.500405064064882 0.529310712195759 1 1 1 + 29 0.186728976561119 0.330910573858488 0.739482204367213 1 1 1 + 29 -0.008571788986605 0.489811123455832 0.763879889320678 1 1 1 + 29 -0.005885327306036 0.678847080316931 -0.003354678046136 1 1 1 + 29 0.163359497874263 0.828639196265443 -0.003999191541560 1 1 1 + 29 0.174659859238316 0.668080531153946 0.276391985034903 1 1 1 + 29 -0.001461300460056 0.824254964564358 0.265215395531098 1 1 1 + 29 -0.001712866807035 0.659915400353165 0.521750455363420 1 1 1 + 29 0.181205197426471 0.829346653597038 0.507567733418552 1 1 1 + 29 0.156432209343445 0.653547819451801 0.771065348101500 1 1 1 + 29 -0.000151882606453 0.849248924496423 0.728447861819178 1 1 1 + 29 0.334882686748244 0.011235785906884 0.015995833010492 1 1 1 + 29 0.506004607287699 0.159640148893753 -0.027295430687057 1 1 1 + 29 0.505655685522613 0.001608518766255 0.240867646283465 1 1 1 + 29 0.326138960276759 0.163923917402336 0.271221668222884 1 1 1 + 29 0.344786960586793 0.008838596466069 0.494481324608107 1 1 1 + 29 0.511195736589036 0.175990100011071 0.495286983149405 1 1 1 + 29 0.514149706927836 -0.003736273565448 0.721830245189029 1 1 1 + 29 0.343426210495761 0.157906088368729 0.743166952424113 1 1 1 + 29 0.327773303890585 0.316388583027109 0.018907182698993 1 1 1 + 29 0.501148330562972 0.494994555480351 0.016463490116783 1 1 1 + 29 0.505251554376211 0.327985510587134 0.225638062951553 1 1 1 + 29 0.331403341426810 0.502350848856203 0.258136108337392 1 1 1 + 29 0.347039738771849 0.336123303987817 0.500643218381708 1 1 1 + 29 0.494862647166604 0.492565872741750 0.506893336510628 1 1 1 + 29 0.502225310308552 0.337373947186241 0.774710611227472 1 1 1 + 29 0.333501996852186 0.494921441727221 0.795519317275255 1 1 1 + 29 0.337503037014405 0.675714047091512 0.029131808935052 1 1 1 + 29 0.507212713146036 0.829659113362549 0.016701718316417 1 1 1 + 29 0.497790167656931 0.667090236233024 0.273652199469328 1 1 1 + 29 0.333954775396504 0.842649195685794 0.262654423076563 1 1 1 + 29 0.338032893282649 0.654449339513998 0.533467616010948 1 1 1 + 29 0.501207478565615 0.834701779241603 0.501421435510896 1 1 1 + 29 0.496423021617890 0.660623612464521 0.773654504782737 1 1 1 + 29 0.348294222335775 0.834296767174384 0.768111196210365 1 1 1 + 29 0.662053546956728 0.002062784967265 -0.019121123577031 1 1 1 + 29 0.838056927522068 0.157240854697571 -0.000279547111297 1 1 1 + 29 0.819421795698130 0.008599897936623 0.234619351244128 1 1 1 + 29 0.653848149555673 0.164815361387514 0.238683523942741 1 1 1 + 29 0.676695146504096 0.007861535187026 0.489684587842641 1 1 1 + 29 0.824580613005965 0.176445229591014 0.502539880659949 1 1 1 + 29 0.823475555551563 -0.006505124424067 0.741355808159121 1 1 1 + 29 0.678147684160141 0.180276619052559 0.752964289718587 1 1 1 + 29 0.679756956629464 0.334405158842683 -0.004510350829249 1 1 1 + 29 0.847281764432824 0.499445991155241 0.022139565577955 1 1 1 + 29 0.819369795643631 0.323136687044429 0.255548441190511 1 1 1 + 29 0.660829896620985 0.506749546275709 0.239282369896278 1 1 1 + 29 0.663186752910629 0.346890874047738 0.512240148114833 1 1 1 + 29 0.836060239196771 0.495504457151723 0.477716999265408 1 1 1 + 29 0.834598222092585 0.340104164310405 0.756848550849382 1 1 1 + 29 0.669411379560918 0.511123113253748 0.742662617849411 1 1 1 + 29 0.674084624164802 0.665094630705409 -0.008594005524826 1 1 1 + 29 0.830181333219000 0.843333210063114 0.015393456033094 1 1 1 + 29 0.828308094228386 0.672780824411706 0.240585655158127 1 1 1 + 29 0.665401530828394 0.837511970981591 0.266226416824813 1 1 1 + 29 0.672035234577623 0.661198314562177 0.495453723432380 1 1 1 + 29 0.832981388003615 0.822296431868967 0.497477743166470 1 1 1 + 29 0.833985847039744 0.673155581260334 0.763999428698676 1 1 1 + 29 0.663866614864693 0.829546466286676 0.753005487542218 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.145793449445997 0.088569364239007 0.023992510930488 + 29 -0.657529168453993 0.742047571722374 -0.350146470909586 + 29 -0.167585964706894 -0.655133040180647 -0.481042927247823 + 29 0.512230014610546 0.302205461143104 0.237009546094823 + 29 -0.612136206004293 -0.252396641841069 -0.202330244244200 + 29 -0.063105551138404 -0.155567476495886 -0.148805774508384 + 29 0.018671702205567 -0.425437432046961 -0.643081165834491 + 29 0.466167050252299 -0.027723309719103 -0.446320545040669 + 29 0.091291880147475 -0.891571996574141 0.402641413405722 + 29 -0.671337162264039 -0.386386107289223 0.474528088917065 + 29 -0.012219314650590 0.077157811957995 0.704738172375256 + 29 0.038861780360273 0.326192415553874 0.062754723828157 + 29 0.132609654761692 -0.007758575831490 -0.154538663709872 + 29 -0.429002502237503 0.043210357669528 0.626262733058768 + 29 0.986277161101811 0.437139711760244 -0.435663564092108 + 29 -0.465017628445580 -0.366549057683951 0.122535096807835 + 29 -0.210982366911986 0.444699402480681 -0.362776280614052 + 29 -0.263495416294892 -0.291900029521546 -0.108639336551326 + 29 0.275037001769564 0.069261498494874 0.460753807659922 + 29 -0.309931666702750 -0.122421466264332 0.327812716202733 + 29 -0.066280432073816 -0.398330121233332 0.258801709643025 + 29 0.394630339409716 -0.085571970352391 -0.407702415242484 + 29 -0.722541788398189 -0.544894984865166 0.005463113280414 + 29 -0.125759564833784 0.889257830096631 -0.752177651637951 + 29 0.312987298413860 0.545064496595002 0.591132853859703 + 29 0.222517568634887 -0.245354097239023 -0.809796327286405 + 29 0.285612896453134 -0.097341574401994 -0.486684011710123 + 29 -0.376581520981723 -0.230558286510162 0.732245812258912 + 29 0.348088747240334 0.829332484460880 -0.265972987779580 + 29 0.203360016090270 0.157121147335846 -0.376543583061531 + 29 0.384895565664902 -0.576010317461411 -0.798947595078779 + 29 0.404065815545006 -0.422447720308789 -0.101747305231432 + 29 -0.008001580572652 -0.444579964109547 0.299433524016738 + 29 0.064991735090937 -0.698857942476633 0.295648012979645 + 29 0.251144336805116 -0.043354472310663 -0.925188387668034 + 29 0.022855052777090 0.360317319519008 0.096093732164600 + 29 0.343530334961325 0.301021199622263 -0.188298498070572 + 29 -0.525869337161082 -0.573131373639936 -0.061990637361468 + 29 0.120511766009652 -0.003688726473864 0.736517221049379 + 29 0.213203988107348 -0.403798759015765 0.562349668359226 + 29 0.365643896712670 0.509823816523781 0.621508099389482 + 29 0.127559877958231 -0.177062487387178 0.202950666372871 + 29 0.012848361658500 -0.027851098423467 0.454529786920617 + 29 -0.277210416651063 0.387491219190159 0.457800675101437 + 29 0.354413324818277 -0.469448050550982 0.282100574554692 + 29 -0.000839015511106 0.408089005472134 -0.030994093370256 + 29 -0.345870001424533 -0.126915304849546 0.401673004750390 + 29 0.603699747466216 -0.138214236795242 0.204488670979729 + 29 -0.183985555022471 0.214812957274696 -0.445939695034024 + 29 0.201022658193208 -0.514882316310101 0.376576079516425 + 29 -0.797272568733581 0.179897037908048 -0.600383091592287 + 29 -0.884599165025165 -0.245582278693088 0.176745961994497 + 29 0.541414444507512 0.345644266839659 -0.314143358386249 + 29 -0.470014557902130 0.260809316473948 0.162422775858365 + 29 -0.520389243187248 -0.444068808283125 -0.243393371647678 + 29 0.599432925625779 0.752862340682229 0.314305493636096 + 29 0.488127429604626 -0.357944544565161 -0.222680771430265 + 29 0.587795782311448 0.141073765379431 0.317947014480436 + 29 -0.670900440164448 -0.343078356083588 0.228905465932338 + 29 -0.508333824867864 0.540988625953168 -0.564308772042373 + 29 -0.036604116205118 0.387483379368094 0.439949876697647 + 29 0.266266583810437 -0.322530672803113 -0.748304530929169 + 29 -0.187056803640991 0.230664455825444 0.242447942957425 + 29 -0.134372924158162 0.655248059401569 -0.577659053462673 + 29 0.469601213844515 -0.096430809326549 -0.688493272925674 + 29 0.039550424020135 0.334782352661669 0.690207120327377 + 29 -0.265595600658139 0.448192224677991 -0.428825607248266 + 29 -0.031306811890742 0.349880140776494 0.578883782970602 + 29 0.388914961343780 -0.209593165730722 -0.387291518649010 + 29 0.341406090219102 -0.473192186147156 -0.242828527815151 + 29 -0.255379375095944 0.236877248052288 0.465463598588500 + 29 -0.094917785828972 0.288408503435914 0.358486992592052 + Velocity (bohr/fs) + 29 0.001751568228188 -0.000443623572738 -0.002986861700246 + 29 0.001364283678827 -0.006342469190520 0.000325439218887 + 29 0.001087474620073 0.000848422900678 0.000709655587645 + 29 -0.003216534295711 0.000633748217504 -0.001051478572429 + 29 -0.001939066255338 0.000636160438677 -0.000270538025197 + 29 0.001793593232175 -0.001968073483372 0.003303330963531 + 29 0.000834394616581 0.000788512289365 0.003819052441472 + 29 -0.003956964197106 -0.003118127522336 0.001408747828933 + 29 -0.001760675932671 0.001410783699888 0.001587657756155 + 29 0.001610832335027 -0.000717515471210 -0.000758504513782 + 29 -0.002501250668575 0.000400814921237 0.001388319422168 + 29 0.000387091729598 -0.000330390423093 0.002369193054716 + 29 -0.001502249970502 -0.000958821122046 -0.001036882602767 + 29 0.003069051624635 0.001773424125915 0.001434436921936 + 29 -0.001114109316709 -0.004465168702760 0.001661041463346 + 29 0.002520569294347 0.001684804697594 0.002801327814228 + 29 -0.000732890618517 -0.000860465405970 0.002971493732997 + 29 0.002101437075662 0.002240246204105 0.000559905789804 + 29 -0.000009333378505 0.000577628779383 0.001093017615096 + 29 0.003531317894314 -0.002230388104125 -0.000082836969043 + 29 0.000912514662874 0.000818358600089 0.002453930336827 + 29 -0.000086339277397 -0.001703614856290 0.005613803602721 + 29 0.003830716210217 -0.000772987894583 0.002797206812987 + 29 0.001877282882394 -0.001122475768764 0.001869182631988 + 29 -0.002951880662116 -0.002154297109933 -0.000592972593657 + 29 -0.001792441175892 0.001387168098343 0.001207281015970 + 29 -0.002285065653886 0.004531280005842 0.003313417557760 + 29 0.002372241830909 -0.001200223708003 -0.000970173359544 + 29 0.001348807436173 -0.001414829239066 -0.000291710477162 + 29 -0.000441754690187 0.000949568293553 0.002868941898046 + 29 0.000514537670107 0.004430674471419 0.000298174702170 + 29 0.000528278253206 0.002151836547888 -0.002458066934527 + 29 0.000422960264135 -0.000254980525766 0.000027303963009 + 29 -0.000783897012862 0.004083016079048 0.000021572800992 + 29 -0.001227762644123 -0.001692795949066 0.002746252459057 + 29 -0.000545947998146 -0.001817148056457 -0.000803116957707 + 29 0.001738635322858 -0.003917902895175 0.003231384916724 + 29 0.003578826734936 0.004251915788369 -0.000265353138586 + 29 -0.001947101910108 -0.000796230467190 0.001506761399904 + 29 -0.003495873105671 0.001384611062016 0.006281968598107 + 29 -0.003505144802060 -0.001865337187793 0.000905424816490 + 29 0.000559858970763 -0.000652118517823 -0.000300198431240 + 29 0.001445492619117 -0.000227877866158 0.002412513140580 + 29 0.001130977634197 -0.000096059771605 -0.002997513299802 + 29 -0.002714018187908 0.000561274093928 0.005242233710409 + 29 0.002565742073243 -0.004367226639986 0.002042264590509 + 29 0.003686668643036 0.000773679570751 0.001441194358485 + 29 -0.000924276410442 0.000755139521370 0.002694569772635 + 29 0.002014486793468 -0.001123204609916 0.000769013054596 + 29 0.000947362818925 0.000293886189283 -0.004686693738244 + 29 0.000754399268213 0.000769035900049 0.002959616884723 + 29 0.003728740214918 0.000539209807339 -0.003334326793538 + 29 -0.001072868385819 -0.000716122138926 0.000493696420692 + 29 0.000188269657323 0.002629304730102 -0.000493157911421 + 29 0.002902123681540 0.003432320585034 0.000574178042817 + 29 0.000969288600086 -0.002254583837637 -0.004208382070179 + 29 -0.000051780451386 0.005166819561658 -0.000353387701059 + 29 -0.001288194809912 -0.000356468964505 0.002558159664755 + 29 0.001869768904741 0.000260251788556 0.002320672242415 + 29 0.003422177808023 -0.002184802187606 0.002862802126079 + 29 0.001956321944273 0.000833162675908 -0.002944083033037 + 29 -0.002299498777251 0.000245575732101 -0.000210737703829 + 29 -0.000695721921730 -0.001702911820254 -0.000596899141243 + 29 0.002891370708820 -0.001705345345799 0.004584754349497 + 29 -0.002951548280922 0.000266467008970 0.004356986569748 + 29 -0.002394334999897 0.001503309752183 -0.002938665487875 + 29 0.000231588812191 -0.003469554040368 0.000529588511035 + 29 0.002460825452213 -0.003262839499621 -0.000892613888953 + 29 -0.003294195738755 0.001606633682659 0.001805652689970 + 29 -0.005481893769497 0.001638472337197 0.001219152063160 + 29 0.003053351811488 -0.000402237171512 -0.001570228547261 + 29 -0.001160044345642 -0.006381742388435 -0.004378088157730 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661683377E+03 -0.1678704249E+04 0.1899761180E+02 + 29 0.1662185340E+03 -0.1678748792E+04 0.1899861566E+02 + 29 0.1661785768E+03 -0.1678638061E+04 0.1899948889E+02 + 29 0.1661931255E+03 -0.1678369084E+04 0.1900233389E+02 + 29 0.1662163162E+03 -0.1678474969E+04 0.1900066241E+02 + 29 0.1662294701E+03 -0.1678210275E+04 0.1900329649E+02 + 29 0.1661767946E+03 -0.1678592432E+04 0.1900260616E+02 + 29 0.1661782606E+03 -0.1678964640E+04 0.1899352094E+02 + 29 0.1662550773E+03 -0.1678606529E+04 0.1899932277E+02 + 29 0.1661883634E+03 -0.1679054294E+04 0.1899520746E+02 + 29 0.1661977662E+03 -0.1678350917E+04 0.1900195932E+02 + 29 0.1662538926E+03 -0.1678510389E+04 0.1900093707E+02 + 29 0.1661712052E+03 -0.1678399890E+04 0.1900037830E+02 + 29 0.1662522988E+03 -0.1678244180E+04 0.1900293534E+02 + 29 0.1662403127E+03 -0.1678791718E+04 0.1899699641E+02 + 29 0.1662172843E+03 -0.1678399843E+04 0.1900200212E+02 + 29 0.1662374129E+03 -0.1678493740E+04 0.1900061092E+02 + 29 0.1661401360E+03 -0.1678606068E+04 0.1900218252E+02 + 29 0.1661933060E+03 -0.1678702218E+04 0.1899715558E+02 + 29 0.1662033748E+03 -0.1678644990E+04 0.1899664550E+02 + 29 0.1661992359E+03 -0.1678483562E+04 0.1899943131E+02 + 29 0.1662250936E+03 -0.1678860959E+04 0.1899622236E+02 + 29 0.1662069924E+03 -0.1678722046E+04 0.1899969550E+02 + 29 0.1662001207E+03 -0.1678534318E+04 0.1899996630E+02 + 29 0.1661768130E+03 -0.1679053820E+04 0.1899334609E+02 + 29 0.1662589743E+03 -0.1678140815E+04 0.1900432024E+02 + 29 0.1662149761E+03 -0.1678289460E+04 0.1899958285E+02 + 29 0.1662674321E+03 -0.1678587231E+04 0.1899883466E+02 + 29 0.1662770048E+03 -0.1678029249E+04 0.1900651396E+02 + 29 0.1661684262E+03 -0.1678593724E+04 0.1899663468E+02 + 29 0.1662558459E+03 -0.1678293801E+04 0.1900158890E+02 + 29 0.1661690655E+03 -0.1678427225E+04 0.1900128957E+02 + 29 0.1661608584E+03 -0.1678533266E+04 0.1900115425E+02 + 29 0.1662829296E+03 -0.1678161534E+04 0.1900643165E+02 + 29 0.1662224272E+03 -0.1678528536E+04 0.1899723674E+02 + 29 0.1661689989E+03 -0.1678647025E+04 0.1899695134E+02 + 29 0.1662632290E+03 -0.1678562586E+04 0.1899796561E+02 + 29 0.1662572185E+03 -0.1678498355E+04 0.1900112467E+02 + 29 0.1661910089E+03 -0.1678528453E+04 0.1899680511E+02 + 29 0.1662028518E+03 -0.1678477509E+04 0.1900033709E+02 + 29 0.1661915326E+03 -0.1678472490E+04 0.1900275375E+02 + 29 0.1661855105E+03 -0.1678542831E+04 0.1899829339E+02 + 29 0.1661924949E+03 -0.1678480101E+04 0.1899835595E+02 + 29 0.1662385555E+03 -0.1678341482E+04 0.1900177373E+02 + 29 0.1661922046E+03 -0.1678683776E+04 0.1899792509E+02 + 29 0.1662116771E+03 -0.1678445831E+04 0.1900038982E+02 + 29 0.1662011708E+03 -0.1678379861E+04 0.1900143676E+02 + 29 0.1661519773E+03 -0.1678897358E+04 0.1899544967E+02 + 29 0.1662283354E+03 -0.1678076360E+04 0.1900322120E+02 + 29 0.1662315311E+03 -0.1678403143E+04 0.1899933514E+02 + 29 0.1663049566E+03 -0.1678337701E+04 0.1900004595E+02 + 29 0.1662830070E+03 -0.1678089331E+04 0.1900356417E+02 + 29 0.1662616052E+03 -0.1678295856E+04 0.1899979675E+02 + 29 0.1662112874E+03 -0.1678323135E+04 0.1900075953E+02 + 29 0.1661791173E+03 -0.1678407695E+04 0.1900036320E+02 + 29 0.1662461651E+03 -0.1678108665E+04 0.1900298788E+02 + 29 0.1662217293E+03 -0.1678253148E+04 0.1900087931E+02 + 29 0.1661664389E+03 -0.1678476042E+04 0.1899949305E+02 + 29 0.1662164656E+03 -0.1678643206E+04 0.1899858772E+02 + 29 0.1661795544E+03 -0.1678357573E+04 0.1900231834E+02 + 29 0.1662066657E+03 -0.1678411670E+04 0.1899943342E+02 + 29 0.1661954306E+03 -0.1678627132E+04 0.1899673258E+02 + 29 0.1662216008E+03 -0.1678203955E+04 0.1900501394E+02 + 29 0.1662040885E+03 -0.1678686448E+04 0.1899701076E+02 + 29 0.1662363118E+03 -0.1678335917E+04 0.1900052858E+02 + 29 0.1662114275E+03 -0.1678513133E+04 0.1899776844E+02 + 29 0.1662327829E+03 -0.1678003155E+04 0.1900536501E+02 + 29 0.1662067148E+03 -0.1678332462E+04 0.1899969866E+02 + 29 0.1661877589E+03 -0.1678452291E+04 0.1899931675E+02 + 29 0.1662222320E+03 -0.1678115516E+04 0.1900417027E+02 + 29 0.1662318441E+03 -0.1678611632E+04 0.1899828628E+02 + 29 0.1661729510E+03 -0.1678442873E+04 0.1899900960E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7100000000E+02, Etot,Ep,Ek (eV) = -0.3576773449E+06 -0.3576786600E+06 0.1315100416E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7100000000E+02 0.14131E+03 0.30000E+03 0.27076E+03 0.10000E+03 0.19224E+05 + TOTAL MOMENTUM + 0.10147E+01 -0.93811E+00 0.42516E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.8538153037E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725538E+03 -0.156342E+01 0.190489E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.156344E+01 0.725689E+03 -0.311131E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.190516E+00 -0.311113E+00 0.726855E+03 + Pressure Internal(Hartree/bohr^3) + -0.4622325797E-02 0.9960443417E-05 -0.1213669319E-05 + 0.9960443417E-05 -0.4623289922E-02 0.1982125732E-05 + -0.1213669319E-05 0.1982125732E-05 -0.4630717618E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999007278637062 0.998459102368206 0.997190532830074 1 1 1 + 29 0.156349907463733 0.170216248072393 0.985992183695535 1 1 1 + 29 0.159101883942849 0.987620852238592 0.243181855583309 1 1 1 + 29 0.006498669298449 0.167661221660700 0.261099652009156 1 1 1 + 29 0.979099150834113 0.999045381278895 0.481200694116747 1 1 1 + 29 0.164860734710261 0.154809006592523 0.503440396159232 1 1 1 + 29 0.175064774778117 0.992087242065870 0.739764892177356 1 1 1 + 29 0.001463829415681 0.160122790732449 0.733915810946865 1 1 1 + 29 0.995363568006385 0.317089230524263 0.017560845710815 1 1 1 + 29 0.151617427598232 0.484592959490910 0.020617205604209 1 1 1 + 29 0.168455579281585 0.335520757025969 0.284535031300573 1 1 1 + 29 0.006003955560610 0.510463215712428 0.264586542460608 1 1 1 + 29 0.999803325497723 0.332941412836633 0.503685148907683 1 1 1 + 29 0.163748382725839 0.500494551873937 0.529413087470407 1 1 1 + 29 0.186665676138817 0.330681444283885 0.739612920715575 1 1 1 + 29 0.991559078903038 0.489898987855967 0.764091354816045 1 1 1 + 29 0.994079040277572 0.678800406696200 0.996874798026886 1 1 1 + 29 0.163467736524735 0.828754661419834 0.996044469903105 1 1 1 + 29 0.174657464684193 0.668109292915001 0.276470165743627 1 1 1 + 29 0.998719658612321 0.824142893871288 0.265205668182074 1 1 1 + 29 0.998333797659469 0.659959618040074 0.521934108997518 1 1 1 + 29 0.181198068271467 0.829260996311772 0.507998353558432 1 1 1 + 29 0.156631210552137 0.653512490310409 0.771277727796775 1 1 1 + 29 0.999944044434143 0.849185878459594 0.728597703447723 1 1 1 + 29 0.334731043656382 0.011122903268549 0.015944602669294 1 1 1 + 29 0.505912299686267 0.159712096805826 0.972804746063659 1 1 1 + 29 0.505537995061872 0.001838621046342 0.241124388966686 1 1 1 + 29 0.326261700233420 0.163864760366879 0.271140311776311 1 1 1 + 29 0.344852819205973 0.008761167124748 0.494461958320226 1 1 1 + 29 0.511171949114638 0.176037079367673 0.495508815121905 1 1 1 + 29 0.514173068643119 0.996492079988676 0.721861265137912 1 1 1 + 29 0.343450133942409 0.158017989563251 0.742981338353236 1 1 1 + 29 0.327794774596387 0.316378779964356 0.018906117601542 1 1 1 + 29 0.501108187108389 0.495206165311034 0.016462029440448 1 1 1 + 29 0.505187636816626 0.327900106049132 0.225856328152825 1 1 1 + 29 0.331375539963269 0.502256327362651 0.258074107457708 1 1 1 + 29 0.347125366518809 0.335922834099835 0.500890603263798 1 1 1 + 29 0.495047520650195 0.492785155493654 0.506873833772739 1 1 1 + 29 0.502125884951551 0.337333659228772 0.774817323553047 1 1 1 + 29 0.333323508322547 0.494994367408846 0.795990513647543 1 1 1 + 29 0.337323013779850 0.675616040973760 0.029194057640181 1 1 1 + 29 0.507240167811100 0.829627333460072 0.016676792042140 1 1 1 + 29 0.497863264226354 0.667078893236372 0.273830655964598 1 1 1 + 29 0.334013974813305 0.842641624264215 0.262421974852509 1 1 1 + 29 0.337893003851939 0.654481037805435 0.533862786200568 1 1 1 + 29 0.501337389839115 0.834477811556287 0.501576862437622 1 1 1 + 29 0.496612097355334 0.660663671333335 0.773759747456563 1 1 1 + 29 0.348243206799524 0.834335966305416 0.768313694793233 1 1 1 + 29 0.662156827623996 0.002004415146868 0.980941954405251 1 1 1 + 29 0.838103488423765 0.157259332443727 0.999360569404432 1 1 1 + 29 0.819465562944424 0.008637577644001 0.234850415962868 1 1 1 + 29 0.654043120124995 0.164844378141521 0.238428442122309 1 1 1 + 29 0.676637042905415 0.007822861983781 0.489725375081328 1 1 1 + 29 0.824593429766964 0.176576530652294 0.502500724686964 1 1 1 + 29 0.823626128765613 0.993671759711369 0.741401966046798 1 1 1 + 29 0.678192571031782 0.180157206702007 0.752641384875997 1 1 1 + 29 0.679750923842095 0.334669260089632 0.995465144939587 1 1 1 + 29 0.847212434579258 0.499426957025247 0.022330515049579 1 1 1 + 29 0.819469151769188 0.323152261265219 0.255722287770356 1 1 1 + 29 0.661006716313373 0.506635147625604 0.239505703772410 1 1 1 + 29 0.663286058725969 0.346930349897654 0.512011944827335 1 1 1 + 29 0.835941953171194 0.495519144722790 0.477708838447973 1 1 1 + 29 0.834564304359388 0.340016332714544 0.756800677292978 1 1 1 + 29 0.669558710806243 0.511032191395145 0.743016867229519 1 1 1 + 29 0.673931903460980 0.665108795998699 0.991744107567992 1 1 1 + 29 0.830059829890916 0.843406984235323 0.015163040936395 1 1 1 + 29 0.828321675760891 0.672602026303982 0.240630370385438 1 1 1 + 29 0.665526343009485 0.837344326002313 0.266152558291917 1 1 1 + 29 0.671865729227905 0.661281124275821 0.495594915393805 1 1 1 + 29 0.832701449890640 0.822382695665166 0.497572878397654 1 1 1 + 29 0.834142225118123 0.673133560363744 0.763875296867106 1 1 1 + 29 0.663808544264525 0.829221338530354 0.752669231063330 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000992721362938 -0.001540897631794 -0.002809467169926 1 1 1 + 29 0.156349907463733 0.170216248072393 -0.014007816304465 1 1 1 + 29 0.159101883942848 -0.012379147761408 0.243181855583310 1 1 1 + 29 0.006498669298447 0.167661221660700 0.261099652009156 1 1 1 + 29 -0.020900849165888 -0.000954618721105 0.481200694116746 1 1 1 + 29 0.164860734710260 0.154809006592522 0.503440396159232 1 1 1 + 29 0.175064774778117 -0.007912757934129 0.739764892177357 1 1 1 + 29 0.001463829415682 0.160122790732449 0.733915810946865 1 1 1 + 29 -0.004636431993615 0.317089230524263 0.017560845710816 1 1 1 + 29 0.151617427598232 0.484592959490910 0.020617205604209 1 1 1 + 29 0.168455579281585 0.335520757025970 0.284535031300573 1 1 1 + 29 0.006003955560610 0.510463215712429 0.264586542460607 1 1 1 + 29 -0.000196674502277 0.332941412836634 0.503685148907682 1 1 1 + 29 0.163748382725839 0.500494551873938 0.529413087470407 1 1 1 + 29 0.186665676138818 0.330681444283886 0.739612920715575 1 1 1 + 29 -0.008440921096962 0.489898987855966 0.764091354816045 1 1 1 + 29 -0.005920959722427 0.678800406696199 -0.003125201973112 1 1 1 + 29 0.163467736524736 0.828754661419834 -0.003955530096895 1 1 1 + 29 0.174657464684192 0.668109292915001 0.276470165743627 1 1 1 + 29 -0.001280341387680 0.824142893871288 0.265205668182073 1 1 1 + 29 -0.001666202340530 0.659959618040076 0.521934108997518 1 1 1 + 29 0.181198068271468 0.829260996311772 0.507998353558431 1 1 1 + 29 0.156631210552136 0.653512490310408 0.771277727796775 1 1 1 + 29 -0.000055955565857 0.849185878459594 0.728597703447724 1 1 1 + 29 0.334731043656381 0.011122903268549 0.015944602669294 1 1 1 + 29 0.505912299686267 0.159712096805826 -0.027195253936340 1 1 1 + 29 0.505537995061872 0.001838621046341 0.241124388966687 1 1 1 + 29 0.326261700233420 0.163864760366878 0.271140311776312 1 1 1 + 29 0.344852819205973 0.008761167124749 0.494461958320225 1 1 1 + 29 0.511171949114637 0.176037079367672 0.495508815121906 1 1 1 + 29 0.514173068643119 -0.003507920011325 0.721861265137912 1 1 1 + 29 0.343450133942409 0.158017989563251 0.742981338353237 1 1 1 + 29 0.327794774596387 0.316378779964355 0.018906117601541 1 1 1 + 29 0.501108187108389 0.495206165311034 0.016462029440449 1 1 1 + 29 0.505187636816627 0.327900106049132 0.225856328152825 1 1 1 + 29 0.331375539963269 0.502256327362651 0.258074107457707 1 1 1 + 29 0.347125366518809 0.335922834099834 0.500890603263797 1 1 1 + 29 0.495047520650195 0.492785155493654 0.506873833772739 1 1 1 + 29 0.502125884951551 0.337333659228772 0.774817323553046 1 1 1 + 29 0.333323508322548 0.494994367408845 0.795990513647542 1 1 1 + 29 0.337323013779850 0.675616040973760 0.029194057640181 1 1 1 + 29 0.507240167811100 0.829627333460072 0.016676792042140 1 1 1 + 29 0.497863264226354 0.667078893236371 0.273830655964598 1 1 1 + 29 0.334013974813304 0.842641624264215 0.262421974852509 1 1 1 + 29 0.337893003851938 0.654481037805433 0.533862786200568 1 1 1 + 29 0.501337389839115 0.834477811556287 0.501576862437621 1 1 1 + 29 0.496612097355334 0.660663671333336 0.773759747456563 1 1 1 + 29 0.348243206799524 0.834335966305416 0.768313694793232 1 1 1 + 29 0.662156827623995 0.002004415146868 -0.019058045594749 1 1 1 + 29 0.838103488423765 0.157259332443726 -0.000639430595568 1 1 1 + 29 0.819465562944425 0.008637577644001 0.234850415962869 1 1 1 + 29 0.654043120124994 0.164844378141521 0.238428442122309 1 1 1 + 29 0.676637042905416 0.007822861983782 0.489725375081328 1 1 1 + 29 0.824593429766964 0.176576530652294 0.502500724686964 1 1 1 + 29 0.823626128765612 -0.006328240288630 0.741401966046799 1 1 1 + 29 0.678192571031783 0.180157206702007 0.752641384875996 1 1 1 + 29 0.679750923842095 0.334669260089632 -0.004534855060413 1 1 1 + 29 0.847212434579258 0.499426957025247 0.022330515049579 1 1 1 + 29 0.819469151769188 0.323152261265219 0.255722287770356 1 1 1 + 29 0.661006716313373 0.506635147625604 0.239505703772411 1 1 1 + 29 0.663286058725970 0.346930349897654 0.512011944827336 1 1 1 + 29 0.835941953171194 0.495519144722790 0.477708838447973 1 1 1 + 29 0.834564304359388 0.340016332714545 0.756800677292979 1 1 1 + 29 0.669558710806243 0.511032191395144 0.743016867229519 1 1 1 + 29 0.673931903460979 0.665108795998700 -0.008255892432008 1 1 1 + 29 0.830059829890917 0.843406984235322 0.015163040936395 1 1 1 + 29 0.828321675760891 0.672602026303982 0.240630370385438 1 1 1 + 29 0.665526343009484 0.837344326002313 0.266152558291917 1 1 1 + 29 0.671865729227905 0.661281124275822 0.495594915393805 1 1 1 + 29 0.832701449890640 0.822382695665166 0.497572878397653 1 1 1 + 29 0.834142225118123 0.673133560363744 0.763875296867106 1 1 1 + 29 0.663808544264524 0.829221338530353 0.752669231063329 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.135109589259829 0.090915897542612 0.006950423274180 + 29 -0.645111433975880 0.714365966836757 -0.353670680956842 + 29 -0.158801126399772 -0.652133644389204 -0.487225371294464 + 29 0.495326220492069 0.311115156951001 0.231047935914140 + 29 -0.620363377496296 -0.241326190662817 -0.201412029728088 + 29 -0.050284540549473 -0.161254626725579 -0.128339361046572 + 29 0.017098727402862 -0.423139740189955 -0.631799394038225 + 29 0.449130338565564 -0.040352579952807 -0.437600572577436 + 29 0.073375051501344 -0.881425140875457 0.408409712815149 + 29 -0.657791978087974 -0.383100535580622 0.458151554198542 + 29 -0.028995446146959 0.086016354731298 0.701638144297640 + 29 0.036279213978994 0.323987256038031 0.066033782543065 + 29 0.123585982396594 -0.015396983570111 -0.169679787584101 + 29 -0.417792948975657 0.061383954916288 0.622072242001051 + 29 0.988799784341975 0.419045111459127 -0.429654470380506 + 29 -0.452508485413306 -0.353229035036177 0.129446738860133 + 29 -0.219185270729982 0.439815057092562 -0.352559004590990 + 29 -0.254890756170561 -0.281249999671635 -0.111922838383265 + 29 0.269090245342906 0.072365167685748 0.456228491655433 + 29 -0.288687495597301 -0.129337724680894 0.315057931116035 + 29 -0.065947011898752 -0.395352023939896 0.262243248310638 + 29 0.385071454427364 -0.091713352984499 -0.390527023054583 + 29 -0.706036480530709 -0.553595156096963 0.001435229105770 + 29 -0.113471376300367 0.883340378155061 -0.740533073049937 + 29 0.297295540313525 0.535985076800121 0.594575478021237 + 29 0.209570782422202 -0.233230691309834 -0.804996643254081 + 29 0.266631497648353 -0.074884651815404 -0.467588362735530 + 29 -0.362566755500477 -0.238300390750057 0.725868015849603 + 29 0.353035037060774 0.832896174006274 -0.273288189475646 + 29 0.186904109062104 0.157660154148707 -0.358088318990097 + 29 0.379037871721424 -0.550262628217890 -0.796730203594036 + 29 0.403554482585708 -0.407553662935790 -0.117557889246686 + 29 0.000513496351396 -0.439362484850264 0.291883711101614 + 29 0.053636080195904 -0.681276975641610 0.278866101343610 + 29 0.243348273802360 -0.055444542316240 -0.911069194465326 + 29 0.019273711711889 0.358050404311251 0.079270207785192 + 29 0.346619651351208 0.274285715054658 -0.174220602238985 + 29 -0.509144858489249 -0.553197032793518 -0.068269084841894 + 29 0.109937711768341 -0.016785106902454 0.741755757022724 + 29 0.199499333750952 -0.393247478415147 0.577376540116374 + 29 0.348411514714979 0.502572663737492 0.621157371219804 + 29 0.128205553480881 -0.184687334449866 0.193235565757271 + 29 0.027454505032789 -0.023876698976652 0.468873108374632 + 29 -0.272646669885582 0.387999375303332 0.437657081730039 + 29 0.335365334428174 -0.461985765315962 0.293280584047450 + 29 0.017477661904420 0.386212575537309 -0.028503985398788 + 29 -0.323599955689620 -0.119280115321533 0.409316260305654 + 29 0.589442502698314 -0.136756766308377 0.209413468278142 + 29 -0.169106047545362 0.212215339820877 -0.439669253642477 + 29 0.208905353138361 -0.513018395907201 0.355550950589729 + 29 -0.797384284077300 0.182464634692763 -0.580671028458427 + 29 -0.867704607200019 -0.246689565710778 0.165495874796417 + 29 0.535272938779434 0.340482792276191 -0.309943666028836 + 29 -0.467168135986005 0.277990517120840 0.164040716742930 + 29 -0.502475591347956 -0.421177724405629 -0.235200573799128 + 29 0.614837396917179 0.736961182970757 0.286731732906032 + 29 0.489424536936695 -0.334026352261118 -0.218889216956705 + 29 0.577669048523028 0.141006799827557 0.330140465258865 + 29 -0.666388078876117 -0.341328682442836 0.246384123517346 + 29 -0.483257062315820 0.534950364497674 -0.554550958443851 + 29 -0.019726888663897 0.388345900322005 0.422423048487562 + 29 0.250340281761492 -0.329403901365610 -0.759190909295889 + 29 -0.198050444062864 0.217066386714192 0.238066699736538 + 29 -0.129240188122972 0.649686506841319 -0.564143944180529 + 29 0.448499110825068 -0.094967880188836 -0.677417549110676 + 29 0.025258008918345 0.344504953542827 0.674799756092156 + 29 -0.268119425118001 0.422836049489301 -0.434933342313170 + 29 -0.013997740122518 0.330109984555815 0.580938800450479 + 29 0.374566816426543 -0.189534491485935 -0.387905790485367 + 29 0.307846409878363 -0.467147145027246 -0.236705888055825 + 29 -0.237880282918198 0.239530821359650 0.447838036158062 + 29 -0.103220272383723 0.249209130028405 0.331218849220492 + Velocity (bohr/fs) + 29 0.001937311900615 -0.000506848161648 -0.003236681263402 + 29 0.001670833149736 -0.007080655398190 0.000457271962882 + 29 0.001225494509054 0.001113315121260 0.000912525900418 + 29 -0.003631067638381 0.000594173183244 -0.001207702263868 + 29 -0.001914171899425 0.000762122913692 -0.000232447260548 + 29 0.001957768387496 -0.002082318932744 0.003615901061943 + 29 0.000897549543026 0.000979979980444 0.004322973350342 + 29 -0.004418502017449 -0.003363934301733 0.001656410743715 + 29 -0.001929807147114 0.001791399291582 0.001596859785794 + 29 0.001941577661205 -0.000661493323514 -0.000960069696766 + 29 -0.002700428417167 0.000409348278615 0.001292244135682 + 29 0.000407646476142 -0.000454618741526 0.002544450557851 + 29 -0.001663836441684 -0.001034074558794 -0.001073579846152 + 29 0.003447467791919 0.001903387082180 0.001365751362002 + 29 -0.001500551327953 -0.004959597571299 0.001926637314243 + 29 0.002864523106132 0.001930614600674 0.002993661020380 + 29 -0.000728808724676 -0.001063207205989 0.003322267276473 + 29 0.002351370917204 0.002509754305720 0.000638811177700 + 29 -0.000091366231847 0.000603895351019 0.001045792463762 + 29 0.003910616835375 -0.002375884843597 -0.000185651450562 + 29 0.001007173507512 0.001004077743138 0.002577559710272 + 29 -0.000209877317583 -0.001816990443718 0.006193870712093 + 29 0.004358549730206 -0.000672382173451 0.003025805500133 + 29 0.002067122928685 -0.001479363935855 0.002245567798234 + 29 -0.003285354300272 -0.002492605422639 -0.000818739307104 + 29 -0.002004120074115 0.001572521572034 0.001547562460616 + 29 -0.002555130779821 0.004928985310273 0.003727946197242 + 29 0.002677377968969 -0.001228727638149 -0.001267589715615 + 29 0.001354819609499 -0.001779233411116 -0.000235117746714 + 29 -0.000536306166206 0.000980507169812 0.003214178725862 + 29 0.000442682004242 0.004962609913342 0.000560970679088 + 29 0.000451025849479 0.002452448243143 -0.002627101417967 + 29 0.000458800381854 -0.000143893610953 -0.000058769182141 + 29 -0.000865966210813 0.004624326334365 -0.000062461243356 + 29 -0.001402406036956 -0.001817005498836 0.003245947764270 + 29 -0.000597058119572 -0.002073611680357 -0.000895237634631 + 29 0.001778288302216 -0.004325455726769 0.003550799600987 + 29 0.004027202384681 0.004769184812937 -0.000267681982878 + 29 -0.002141362024972 -0.000858536994975 0.001409671348889 + 29 -0.003844495346445 0.001617317572461 0.006627448736471 + 29 -0.003899535804591 -0.002169670636181 0.000794158221847 + 29 0.000567619892005 -0.000651624219477 -0.000384013717300 + 29 0.001558137018987 -0.000238859204954 0.002472649400613 + 29 0.001305944540629 -0.000219766836621 -0.003377324553049 + 29 -0.003039838046534 0.000746462122968 0.005586645914523 + 29 0.002773884564837 -0.004844372820788 0.002218804838394 + 29 0.004089302404006 0.000873962511092 0.001438382118974 + 29 -0.001178350868811 0.000858198167016 0.002853955802489 + 29 0.002232595567600 -0.001279188649272 0.000964410790786 + 29 0.000963910262959 0.000471531299293 -0.005180779776325 + 29 0.001054495260668 0.000778048230077 0.003378971609887 + 29 0.004296551445341 0.000656996679538 -0.003659163751036 + 29 -0.001321748290037 -0.000877384862572 0.000627433897275 + 29 0.000343695525126 0.002764679248669 -0.000582400421807 + 29 0.003293132727424 0.003843314026106 0.000692792710107 + 29 0.000867505607083 -0.002662176241685 -0.004643623868891 + 29 -0.000202030858351 0.005694322792790 -0.000316448595687 + 29 -0.001568010458323 -0.000427861680930 0.002671371364385 + 29 0.002222989535673 0.000383834205381 0.002440195829999 + 29 0.003851208425651 -0.002524851453128 0.003264920235852 + 29 0.002125333958127 0.000785686978797 -0.003314566780376 + 29 -0.002565426203777 0.000363103521378 -0.000002889723795 + 29 -0.000695318639185 -0.001909577295277 -0.000717665894926 + 29 0.003168101028724 -0.002040235941382 0.005131658002576 + 29 -0.003330967882415 0.000316927716716 0.004918663274635 + 29 -0.002600570609606 0.001525266694783 -0.003383774033064 + 29 0.000330312022536 -0.003884467575539 0.000702068002749 + 29 0.002669606462571 -0.003632251388533 -0.001139112731203 + 29 -0.003678651401801 0.001798136472318 0.002069660262722 + 29 -0.006028882057058 0.001913420041143 0.001390854553347 + 29 0.003377677762402 -0.000506410362076 -0.001835535823563 + 29 -0.001225682608856 -0.006985928339956 -0.004840504370709 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1661695443E+03 -0.1678707014E+04 0.1899772239E+02 + 29 0.1662164119E+03 -0.1678755035E+04 0.1899859811E+02 + 29 0.1661782760E+03 -0.1678639958E+04 0.1899946142E+02 + 29 0.1661922998E+03 -0.1678376643E+04 0.1900239368E+02 + 29 0.1662159659E+03 -0.1678493134E+04 0.1900080261E+02 + 29 0.1662268384E+03 -0.1678225211E+04 0.1900333624E+02 + 29 0.1661778294E+03 -0.1678580258E+04 0.1900264619E+02 + 29 0.1661778552E+03 -0.1678949269E+04 0.1899350770E+02 + 29 0.1662528666E+03 -0.1678595335E+04 0.1899918716E+02 + 29 0.1661881755E+03 -0.1679011296E+04 0.1899503554E+02 + 29 0.1661965298E+03 -0.1678364172E+04 0.1900197669E+02 + 29 0.1662531203E+03 -0.1678517300E+04 0.1900094789E+02 + 29 0.1661707473E+03 -0.1678405987E+04 0.1900042075E+02 + 29 0.1662512887E+03 -0.1678255664E+04 0.1900294422E+02 + 29 0.1662388187E+03 -0.1678791796E+04 0.1899694740E+02 + 29 0.1662145750E+03 -0.1678400345E+04 0.1900191146E+02 + 29 0.1662359527E+03 -0.1678496741E+04 0.1900061550E+02 + 29 0.1661408690E+03 -0.1678599093E+04 0.1900222156E+02 + 29 0.1661934828E+03 -0.1678693701E+04 0.1899715129E+02 + 29 0.1662011671E+03 -0.1678650181E+04 0.1899658198E+02 + 29 0.1661988053E+03 -0.1678484363E+04 0.1899940544E+02 + 29 0.1662236475E+03 -0.1678865241E+04 0.1899621188E+02 + 29 0.1662072900E+03 -0.1678698734E+04 0.1899968841E+02 + 29 0.1661991045E+03 -0.1678521275E+04 0.1899981616E+02 + 29 0.1661769809E+03 -0.1679041633E+04 0.1899339607E+02 + 29 0.1662574790E+03 -0.1678150879E+04 0.1900430213E+02 + 29 0.1662124167E+03 -0.1678311100E+04 0.1899958477E+02 + 29 0.1662665418E+03 -0.1678589053E+04 0.1899888257E+02 + 29 0.1662765496E+03 -0.1678031621E+04 0.1900649913E+02 + 29 0.1661694465E+03 -0.1678588525E+04 0.1899675300E+02 + 29 0.1662529648E+03 -0.1678277169E+04 0.1900140486E+02 + 29 0.1661710136E+03 -0.1678417120E+04 0.1900136585E+02 + 29 0.1661612429E+03 -0.1678527414E+04 0.1900114160E+02 + 29 0.1662805434E+03 -0.1678169452E+04 0.1900642872E+02 + 29 0.1662197928E+03 -0.1678520844E+04 0.1899710269E+02 + 29 0.1661680085E+03 -0.1678661804E+04 0.1899704535E+02 + 29 0.1662609420E+03 -0.1678576731E+04 0.1899806616E+02 + 29 0.1662535545E+03 -0.1678510078E+04 0.1900109348E+02 + 29 0.1661900435E+03 -0.1678522887E+04 0.1899668746E+02 + 29 0.1662038260E+03 -0.1678478031E+04 0.1900036997E+02 + 29 0.1661912642E+03 -0.1678470335E+04 0.1900278352E+02 + 29 0.1661844775E+03 -0.1678557478E+04 0.1899833448E+02 + 29 0.1661927280E+03 -0.1678481539E+04 0.1899842021E+02 + 29 0.1662364670E+03 -0.1678345013E+04 0.1900175104E+02 + 29 0.1661919570E+03 -0.1678684066E+04 0.1899794586E+02 + 29 0.1662106674E+03 -0.1678463694E+04 0.1900050115E+02 + 29 0.1662018056E+03 -0.1678384805E+04 0.1900153028E+02 + 29 0.1661515460E+03 -0.1678887413E+04 0.1899540679E+02 + 29 0.1662254949E+03 -0.1678084621E+04 0.1900322892E+02 + 29 0.1662311863E+03 -0.1678422214E+04 0.1899951670E+02 + 29 0.1663029505E+03 -0.1678329760E+04 0.1899994914E+02 + 29 0.1662808161E+03 -0.1678099311E+04 0.1900353612E+02 + 29 0.1662604022E+03 -0.1678293909E+04 0.1899972742E+02 + 29 0.1662145640E+03 -0.1678320855E+04 0.1900090015E+02 + 29 0.1661788588E+03 -0.1678397939E+04 0.1900034804E+02 + 29 0.1662445185E+03 -0.1678105214E+04 0.1900292219E+02 + 29 0.1662192484E+03 -0.1678271521E+04 0.1900092390E+02 + 29 0.1661675794E+03 -0.1678468799E+04 0.1899950434E+02 + 29 0.1662180989E+03 -0.1678621208E+04 0.1899853502E+02 + 29 0.1661794424E+03 -0.1678342062E+04 0.1900230254E+02 + 29 0.1662068396E+03 -0.1678415061E+04 0.1899948358E+02 + 29 0.1661963247E+03 -0.1678631523E+04 0.1899677513E+02 + 29 0.1662210035E+03 -0.1678207092E+04 0.1900505204E+02 + 29 0.1662021061E+03 -0.1678687252E+04 0.1899697075E+02 + 29 0.1662348522E+03 -0.1678327910E+04 0.1900046383E+02 + 29 0.1662092190E+03 -0.1678511482E+04 0.1899765610E+02 + 29 0.1662321671E+03 -0.1678008363E+04 0.1900536481E+02 + 29 0.1662063517E+03 -0.1678328708E+04 0.1899965737E+02 + 29 0.1661885279E+03 -0.1678438091E+04 0.1899941961E+02 + 29 0.1662197430E+03 -0.1678105304E+04 0.1900403718E+02 + 29 0.1662302474E+03 -0.1678615658E+04 0.1899829122E+02 + 29 0.1661719005E+03 -0.1678448290E+04 0.1899906607E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7200000000E+02, Etot,Ep,Ek (eV) = -0.3576770946E+06 -0.3576787260E+06 0.1631379610E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7200000000E+02 0.17529E+03 0.30000E+03 0.26943E+03 0.10000E+03 0.19399E+05 + TOTAL MOMENTUM + 0.11058E+01 -0.10217E+01 0.46310E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9051000025E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725698E+03 -0.150705E+01 0.202500E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.150706E+01 0.725793E+03 -0.296160E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.202473E+00 -0.296185E+00 0.726972E+03 + Pressure Internal(Hartree/bohr^3) + -0.4623344846E-02 0.9601279140E-05 -0.1290018721E-05 + 0.9601279140E-05 -0.4623950032E-02 0.1886881833E-05 + -0.1290018721E-05 0.1886881833E-05 -0.4631461744E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999106618249634 0.998432724379954 0.996943874976429 1 1 1 + 29 0.156439276672967 0.169851631773484 0.986030727991743 1 1 1 + 29 0.159165236139329 0.987681954359008 0.243256483129932 1 1 1 + 29 0.006310787131818 0.167689225407581 0.261005221901325 1 1 1 + 29 0.979006265848967 0.999085775678412 0.481185096479078 1 1 1 + 29 0.164960520531517 0.154704373155460 0.503717217115105 1 1 1 + 29 0.175110241541847 0.992139971894963 0.740100858470954 1 1 1 + 29 0.001236276534139 0.159952219582755 0.734046590822870 1 1 1 + 29 0.995265040967693 0.317186374643315 0.017678220662749 1 1 1 + 29 0.151720636447445 0.484562039620019 0.020539260714490 1 1 1 + 29 0.168318628016700 0.335540946598439 0.284626125572466 1 1 1 + 29 0.006024406269405 0.510437861703275 0.264779698016238 1 1 1 + 29 0.999717956144228 0.332889000119308 0.503605137366252 1 1 1 + 29 0.163926398101721 0.500590795330641 0.529510615881840 1 1 1 + 29 0.186582553744610 0.330426619573412 0.739764204379494 1 1 1 + 29 0.991707729303333 0.489999511565028 0.764318068545316 1 1 1 + 29 0.994043556015596 0.678743333253614 0.997131598953609 1 1 1 + 29 0.163588943109450 0.828884096448023 0.996094310623391 1 1 1 + 29 0.174650943781210 0.668139458867064 0.276545056651156 1 1 1 + 29 0.998920294971340 0.824023127276276 0.265188221910536 1 1 1 + 29 0.998385412524658 0.660013377602194 0.522127730247790 1 1 1 + 29 0.181184717735180 0.829169352858715 0.508474324194082 1 1 1 + 29 0.156857513773558 0.653482208839374 0.771508232282083 1 1 1 + 29 0.000049825896049 0.849104569131769 0.728776543373304 1 1 1 + 29 0.334562104025806 0.010992559101091 0.015875994941878 1 1 1 + 29 0.505809046562514 0.159793594519577 0.972931084511041 1 1 1 + 29 0.505406357533387 0.002089485926935 0.241413302108584 1 1 1 + 29 0.326400217066694 0.163804018963577 0.271036132360617 1 1 1 + 29 0.344919162997592 0.008664980034275 0.494446910654339 1 1 1 + 29 0.511143404184337 0.176085777258985 0.495757439334109 1 1 1 + 29 0.514192903548085 0.996747974661992 0.721912353916615 1 1 1 + 29 0.343470221302969 0.158145396663228 0.742782426168623 1 1 1 + 29 0.327818073331573 0.316374541982727 0.018898580711499 1 1 1 + 29 0.501063830146873 0.495445794217552 0.016454347725912 1 1 1 + 29 0.505114708512964 0.327808208379742 0.226113169139222 1 1 1 + 29 0.331345080886262 0.502148507185561 0.258005073283678 1 1 1 + 29 0.347213262980534 0.335701228848902 0.501162945433441 1 1 1 + 29 0.495255618939597 0.493031246674485 0.506854156161581 1 1 1 + 29 0.502016357603623 0.337290171708163 0.774916943438918 1 1 1 + 29 0.333126853512406 0.495079258517448 0.796489370440565 1 1 1 + 29 0.337122522862742 0.675502332050828 0.029248049094349 1 1 1 + 29 0.507268101123605 0.829595528297685 0.016645510605606 1 1 1 + 29 0.497942209647482 0.667066928508132 0.274014118734665 1 1 1 + 29 0.334082208610072 0.842627750981709 0.262160087397295 1 1 1 + 29 0.337736267875566 0.654522178799419 0.534285327888977 1 1 1 + 29 0.501478152406013 0.834229068512272 0.501746199796863 1 1 1 + 29 0.496822053070127 0.660708893154366 0.773865039361414 1 1 1 + 29 0.348179239629198 0.834380509589852 0.768528926919412 1 1 1 + 29 0.662271402171038 0.001937962576066 0.981020036283641 1 1 1 + 29 0.838150985254672 0.157286866413151 0.998962147238879 1 1 1 + 29 0.819524692655524 0.008675819373701 0.235113928001489 1 1 1 + 29 0.654267404233724 0.164879470693515 0.238147935736748 1 1 1 + 29 0.676566171171004 0.007775920546362 0.489776424726225 1 1 1 + 29 0.824614150590366 0.176715005182686 0.502454635281959 1 1 1 + 29 0.823796897287833 0.993869903643247 0.741457211547976 1 1 1 + 29 0.678232334789518 0.180016845637222 0.752284607051602 1 1 1 + 29 0.679737242590530 0.334960807134011 0.995443330900461 1 1 1 + 29 0.847128758998524 0.499404240692440 0.022530571582041 1 1 1 + 29 0.819586713507630 0.323174141334980 0.255905610258578 1 1 1 + 29 0.661205695018642 0.506503172923366 0.239760253065985 1 1 1 + 29 0.663394141607284 0.346967540868916 0.511754998229140 1 1 1 + 29 0.835809906586814 0.495539888555697 0.477716576299372 1 1 1 + 29 0.834530373354842 0.339917829007702 0.756743506796882 1 1 1 + 29 0.669720520785858 0.510924028365872 0.743413733593435 1 1 1 + 29 0.673759590498871 0.665125556304585 0.992125934389968 1 1 1 + 29 0.829927571240923 0.843482044588943 0.014898176349768 1 1 1 + 29 0.828340325859364 0.672401780607972 0.240688416162461 1 1 1 + 29 0.665662029279822 0.837157538268316 0.266059686012628 1 1 1 + 29 0.671676274181420 0.661373775542309 0.495756657573224 1 1 1 + 29 0.832393093638240 0.822483142144296 0.497681321182024 1 1 1 + 29 0.834315438625193 0.673106166068636 0.763730763122149 1 1 1 + 29 0.663747013557900 0.828864783971380 0.752296987669461 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000893381750366 -0.001567275620046 -0.003056125023571 1 1 1 + 29 0.156439276672967 0.169851631773484 -0.013969272008257 1 1 1 + 29 0.159165236139329 -0.012318045640992 0.243256483129932 1 1 1 + 29 0.006310787131816 0.167689225407581 0.261005221901325 1 1 1 + 29 -0.020993734151035 -0.000914224321588 0.481185096479077 1 1 1 + 29 0.164960520531517 0.154704373155460 0.503717217115104 1 1 1 + 29 0.175110241541847 -0.007860028105037 0.740100858470955 1 1 1 + 29 0.001236276534139 0.159952219582755 0.734046590822871 1 1 1 + 29 -0.004734959032307 0.317186374643315 0.017678220662750 1 1 1 + 29 0.151720636447446 0.484562039620019 0.020539260714489 1 1 1 + 29 0.168318628016700 0.335540946598440 0.284626125572466 1 1 1 + 29 0.006024406269405 0.510437861703276 0.264779698016237 1 1 1 + 29 -0.000282043855772 0.332889000119308 0.503605137366251 1 1 1 + 29 0.163926398101721 0.500590795330642 0.529510615881841 1 1 1 + 29 0.186582553744611 0.330426619573413 0.739764204379495 1 1 1 + 29 -0.008292270696667 0.489999511565027 0.764318068545316 1 1 1 + 29 -0.005956443984403 0.678743333253613 -0.002868401046390 1 1 1 + 29 0.163588943109451 0.828884096448023 -0.003905689376609 1 1 1 + 29 0.174650943781209 0.668139458867064 0.276545056651156 1 1 1 + 29 -0.001079705028661 0.824023127276276 0.265188221910535 1 1 1 + 29 -0.001614587475342 0.660013377602196 0.522127730247790 1 1 1 + 29 0.181184717735181 0.829169352858715 0.508474324194081 1 1 1 + 29 0.156857513773557 0.653482208839373 0.771508232282083 1 1 1 + 29 0.000049825896048 0.849104569131769 0.728776543373304 1 1 1 + 29 0.334562104025805 0.010992559101090 0.015875994941878 1 1 1 + 29 0.505809046562514 0.159793594519576 -0.027068915488958 1 1 1 + 29 0.505406357533387 0.002089485926934 0.241413302108585 1 1 1 + 29 0.326400217066694 0.163804018963577 0.271036132360618 1 1 1 + 29 0.344919162997592 0.008664980034276 0.494446910654339 1 1 1 + 29 0.511143404184336 0.176085777258984 0.495757439334110 1 1 1 + 29 0.514192903548086 -0.003252025338008 0.721912353916615 1 1 1 + 29 0.343470221302968 0.158145396663229 0.742782426168623 1 1 1 + 29 0.327818073331573 0.316374541982727 0.018898580711498 1 1 1 + 29 0.501063830146874 0.495445794217552 0.016454347725912 1 1 1 + 29 0.505114708512965 0.327808208379742 0.226113169139222 1 1 1 + 29 0.331345080886262 0.502148507185561 0.258005073283677 1 1 1 + 29 0.347213262980534 0.335701228848901 0.501162945433441 1 1 1 + 29 0.495255618939598 0.493031246674485 0.506854156161581 1 1 1 + 29 0.502016357603623 0.337290171708163 0.774916943438917 1 1 1 + 29 0.333126853512406 0.495079258517447 0.796489370440564 1 1 1 + 29 0.337122522862742 0.675502332050828 0.029248049094349 1 1 1 + 29 0.507268101123605 0.829595528297684 0.016645510605606 1 1 1 + 29 0.497942209647482 0.667066928508132 0.274014118734665 1 1 1 + 29 0.334082208610071 0.842627750981708 0.262160087397295 1 1 1 + 29 0.337736267875566 0.654522178799417 0.534285327888977 1 1 1 + 29 0.501478152406013 0.834229068512272 0.501746199796863 1 1 1 + 29 0.496822053070127 0.660708893154367 0.773865039361413 1 1 1 + 29 0.348179239629198 0.834380509589852 0.768528926919412 1 1 1 + 29 0.662271402171037 0.001937962576066 -0.018979963716358 1 1 1 + 29 0.838150985254672 0.157286866413151 -0.001037852761122 1 1 1 + 29 0.819524692655525 0.008675819373701 0.235113928001489 1 1 1 + 29 0.654267404233724 0.164879470693515 0.238147935736748 1 1 1 + 29 0.676566171171005 0.007775920546363 0.489776424726225 1 1 1 + 29 0.824614150590367 0.176715005182686 0.502454635281959 1 1 1 + 29 0.823796897287832 -0.006130096356752 0.741457211547977 1 1 1 + 29 0.678232334789519 0.180016845637223 0.752284607051601 1 1 1 + 29 0.679737242590530 0.334960807134012 -0.004556669099539 1 1 1 + 29 0.847128758998525 0.499404240692440 0.022530571582041 1 1 1 + 29 0.819586713507631 0.323174141334981 0.255905610258578 1 1 1 + 29 0.661205695018641 0.506503172923365 0.239760253065986 1 1 1 + 29 0.663394141607285 0.346967540868916 0.511754998229141 1 1 1 + 29 0.835809906586814 0.495539888555697 0.477716576299373 1 1 1 + 29 0.834530373354842 0.339917829007703 0.756743506796884 1 1 1 + 29 0.669720520785858 0.510924028365872 0.743413733593435 1 1 1 + 29 0.673759590498871 0.665125556304585 -0.007874065610031 1 1 1 + 29 0.829927571240923 0.843482044588942 0.014898176349768 1 1 1 + 29 0.828340325859364 0.672401780607972 0.240688416162460 1 1 1 + 29 0.665662029279821 0.837157538268316 0.266059686012628 1 1 1 + 29 0.671676274181421 0.661373775542310 0.495756657573224 1 1 1 + 29 0.832393093638240 0.822483142144296 0.497681321182024 1 1 1 + 29 0.834315438625193 0.673106166068635 0.763730763122149 1 1 1 + 29 0.663747013557899 0.828864783971379 0.752296987669461 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.123201308150175 0.095717260783334 -0.011107677407915 + 29 -0.633257514122603 0.682516301161339 -0.354958656170096 + 29 -0.150096176152688 -0.648987560745649 -0.495392405203124 + 29 0.477072970399281 0.318444619507402 0.222393475790428 + 29 -0.629884724804993 -0.228756187345439 -0.202685798626654 + 29 -0.037260871192258 -0.166122022265506 -0.108711156571278 + 29 0.016129449883499 -0.420657021789439 -0.618103546621512 + 29 0.428215776102177 -0.056116750799086 -0.428850384141437 + 29 0.055955746868523 -0.871777484576974 0.412968446883515 + 29 -0.645280677908002 -0.377806735535015 0.440281396412010 + 29 -0.045510362113391 0.096188869763554 0.697124269345720 + 29 0.032171699054139 0.321111333444384 0.069444052169838 + 29 0.113292067678116 -0.023790866214968 -0.185611210882849 + 29 -0.405571054623486 0.080900776773890 0.617327533080660 + 29 0.987752795276824 0.397542690467510 -0.423685811313776 + 29 -0.438451016979524 -0.338149633735286 0.136736274652271 + 29 -0.227567501327764 0.433952214448377 -0.339886528869259 + 29 -0.245734699776165 -0.270353824552382 -0.114915254841297 + 29 0.263839877285732 0.073974583150042 0.451612562726539 + 29 -0.264240870014291 -0.138853920664237 0.304506838332031 + 29 -0.067088578695693 -0.392443352657045 0.267321671461187 + 29 0.374793186150779 -0.098401573554927 -0.370066868953309 + 29 -0.688750316447652 -0.561673862197218 -0.003064456382176 + 29 -0.097559931669200 0.876511006618011 -0.727840518243640 + 29 0.279565577440476 0.527760983371757 0.594855858206449 + 29 0.197755600857448 -0.220007837512593 -0.801170210253838 + 29 0.245608124822196 -0.051070719908409 -0.446414554725369 + 29 -0.348172031659976 -0.244579581529447 0.717825940654528 + 29 0.358311382427819 0.835572173174754 -0.279581381177350 + 29 0.169254292920270 0.159178816912187 -0.337319709098552 + 29 0.376534895815778 -0.521577536272901 -0.796535167955806 + 29 0.403121101392958 -0.392291272946542 -0.134532123072761 + 29 0.009338650529133 -0.434553878239382 0.285493366887510 + 29 0.041741317570267 -0.658332229866673 0.260870035594090 + 29 0.234518954874477 -0.069339764141193 -0.895227060888433 + 29 0.014039308052688 0.355670707435084 0.060736475094617 + 29 0.351985163078254 0.243972829086445 -0.157649153126906 + 29 -0.489745096983300 -0.529365078098328 -0.073830244694706 + 29 0.096338728470665 -0.028959666116483 0.746718632208690 + 29 0.184267548749184 -0.383526340066897 0.598000160548946 + 29 0.327898889139199 0.493604294390187 0.621476799502322 + 29 0.129456590461975 -0.194780935595147 0.183769380247819 + 29 0.044787812116296 -0.020543037987138 0.485376381118813 + 29 -0.266528053530093 0.386563160517635 0.415539433153129 + 29 0.314369862074829 -0.453686337899837 0.306285553343631 + 29 0.036297099194599 0.362875265032309 -0.025570951611924 + 29 -0.299858918513062 -0.112906061917081 0.418167112593500 + 29 0.573310777822048 -0.134246215234391 0.216117505309489 + 29 -0.152514187181008 0.209725001457596 -0.432315697287812 + 29 0.216108895512885 -0.510572726832636 0.329639318430889 + 29 -0.795694081869985 0.185776379012268 -0.557599356697263 + 29 -0.850062157552448 -0.248199551773727 0.151635191363006 + 29 0.529018557772813 0.335569397371222 -0.304459282849965 + 29 -0.462328247002111 0.297190214792910 0.165858169880083 + 29 -0.483134470945005 -0.395763680602077 -0.227504941680914 + 29 0.629934622357725 0.720373055861638 0.258850342738026 + 29 0.490673813039311 -0.308072356118575 -0.216282334424680 + 29 0.567865101115671 0.138033210974175 0.341964703877556 + 29 -0.662598705191150 -0.340238006303581 0.267780928763508 + 29 -0.455861157381799 0.527830201339730 -0.542601485139137 + 29 -0.000598892210754 0.391297934563790 0.402525823552217 + 29 0.234665723140610 -0.336592338759739 -0.772295450798132 + 29 -0.209861014705716 0.202891185782197 0.233629818672826 + 29 -0.123027353481384 0.641530889464465 -0.548976303373198 + 29 0.425177509143791 -0.095841497807678 -0.666066219310484 + 29 0.009371380779649 0.356562438942631 0.657919028245871 + 29 -0.272438652782882 0.397189494477027 -0.442021338347079 + 29 0.003327143344458 0.308536035731707 0.584445026650649 + 29 0.358405950570635 -0.169181285675809 -0.389176457589245 + 29 0.267979489857141 -0.461534734925477 -0.230181906659437 + 29 -0.219122612537044 0.242638124221380 0.428526891330032 + 29 -0.111945301004638 0.204878049653758 0.300360211223998 + Velocity (bohr/fs) + 29 0.002148809792226 -0.000580022583661 -0.003524734877250 + 29 0.002011431342164 -0.007921511230762 0.000604251791095 + 29 0.001381087009963 0.001407598477764 0.001141169691215 + 29 -0.004100644295769 0.000552820253353 -0.001383369468815 + 29 -0.001897531239235 0.000900543144108 -0.000192620364350 + 29 0.002145499624964 -0.002218977930912 0.003973924667719 + 29 0.000972621541315 0.001193836031380 0.004895847533693 + 29 -0.004944064438937 -0.003649503482912 0.001933992021055 + 29 -0.002121306562493 0.002213909892102 0.001616189386536 + 29 0.002310025439128 -0.000606460699713 -0.001180337821814 + 29 -0.002930111602160 0.000418552150859 0.001197877752167 + 29 0.000433745942992 -0.000591841126574 0.002751084869665 + 29 -0.001847731352748 -0.001120429973023 -0.001116087050140 + 29 0.003878334730685 0.002051825441182 0.001301823323535 + 29 -0.001930592995858 -0.005524314483775 0.002226355067222 + 29 0.003253527698373 0.002206415295194 0.003220772343299 + 29 -0.000726859522799 -0.001288977638224 0.003722348075277 + 29 0.002636111943148 0.002816261088488 0.000729780426341 + 29 -0.000179380739619 0.000635825546727 0.001003015429043 + 29 0.004342263756607 -0.002547596261060 -0.000295058357037 + 29 0.001116939282201 0.001211690607111 0.002728088567014 + 29 -0.000342470437568 -0.001950555267517 0.006860279987063 + 29 0.004956309431166 -0.000565215579737 0.003295918468586 + 29 0.002283113162542 -0.001875040782096 0.002665900401350 + 29 -0.003664821225940 -0.002874333048713 -0.001070011720998 + 29 -0.002243908189950 0.001780696271307 0.001926290496375 + 29 -0.002859785475438 0.005387472822119 0.004197412018753 + 29 0.003022683135470 -0.001265951672802 -0.001596998828981 + 29 0.001369051376664 -0.002187960553032 -0.000173233891806 + 29 -0.000637513205592 0.001020475780835 0.003605063169728 + 29 0.000368933236088 0.005565847962238 0.000849772067314 + 29 0.000370362923195 0.002791045703631 -0.002823631623458 + 29 0.000498243909813 -0.000025761047547 -0.000150537270585 + 29 -0.000957494328237 0.005237521416882 -0.000148917700403 + 29 -0.001599099178750 -0.001960362201527 0.003806144889605 + 29 -0.000655301518976 -0.002365514422006 -0.000996064649177 + 29 0.001832198327063 -0.004788906080369 0.003917226608066 + 29 0.004536079878070 0.005356778260552 -0.000270261092780 + 29 -0.002363261004576 -0.000928253745810 0.001312333831096 + 29 -0.004244894181500 0.001877973027132 0.007042401234077 + 29 -0.004348684619993 -0.002512470007490 0.000678765605851 + 29 0.000579631786688 -0.000652874350116 -0.000474762024825 + 29 0.001686279494428 -0.000253506035229 0.002550177592446 + 29 0.001503221995335 -0.000355444640413 -0.003806406221809 + 29 -0.003408328612471 0.000950262267933 0.005995061924585 + 29 0.003013226019196 -0.005388697307127 0.002424801745732 + 29 0.004547455925345 0.000986706162119 0.001442662306732 + 29 -0.001457698697278 0.000975352950110 0.003044726842100 + 29 0.002479917161885 -0.001456510865672 0.001181102560589 + 29 0.000986187315969 0.000666983508871 -0.005745532312166 + 29 0.001387285627597 0.000792256533972 0.003850921738495 + 29 0.004937183796298 0.000789758369728 -0.004033046896877 + 29 -0.001599129984940 -0.001056952118093 0.000775469416442 + 29 0.000513645013074 0.002925061076938 -0.000683783278553 + 29 0.003734549080117 0.004308523627089 0.000823923936702 + 29 0.000758334396021 -0.003118011396318 -0.005139546088347 + 29 -0.000366928684964 0.006298419997794 -0.000279456950667 + 29 -0.001879531184752 -0.000507839588744 0.002808905919438 + 29 0.002620419706612 0.000520208542006 0.002580781173790 + 29 0.004335431705537 -0.002909310382707 0.003720536236285 + 29 0.002317936588875 0.000738923185820 -0.003733817910683 + 29 -0.002866917871588 0.000495295498619 0.000226363186377 + 29 -0.000696203299749 -0.002142826154906 -0.000852362942009 + 29 0.003488466205346 -0.002415706315152 0.005756159584850 + 29 -0.003758984218926 0.000373789162880 0.005558690645503 + 29 -0.002837702718698 0.001556240909807 -0.003885292788612 + 29 0.000440781021477 -0.004353809817040 0.000896106431019 + 29 0.002909305318410 -0.004051916916574 -0.001415355163568 + 29 -0.004116591239720 0.002012268248154 0.002370705967675 + 29 -0.006652886561396 0.002223249752720 0.001584872035940 + 29 0.003747416815525 -0.000623835134709 -0.002130578823291 + 29 -0.001302755106370 -0.007677046991024 -0.005366873806926 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459066E+06 + 29 0.1661710103E+03 -0.1678712778E+04 0.1899782868E+02 + 29 0.1662141812E+03 -0.1678772848E+04 0.1899866785E+02 + 29 0.1661776849E+03 -0.1678633055E+04 0.1899936767E+02 + 29 0.1661910801E+03 -0.1678373343E+04 0.1900237420E+02 + 29 0.1662151959E+03 -0.1678498693E+04 0.1900083675E+02 + 29 0.1662240307E+03 -0.1678241937E+04 0.1900334808E+02 + 29 0.1661790138E+03 -0.1678572271E+04 0.1900270473E+02 + 29 0.1661775477E+03 -0.1678940906E+04 0.1899357466E+02 + 29 0.1662508738E+03 -0.1678614861E+04 0.1899929647E+02 + 29 0.1661887267E+03 -0.1679009162E+04 0.1899522046E+02 + 29 0.1661953215E+03 -0.1678386079E+04 0.1900202970E+02 + 29 0.1662519668E+03 -0.1678520469E+04 0.1900090663E+02 + 29 0.1661701964E+03 -0.1678410169E+04 0.1900042749E+02 + 29 0.1662497355E+03 -0.1678257065E+04 0.1900292816E+02 + 29 0.1662373170E+03 -0.1678805323E+04 0.1899699373E+02 + 29 0.1662116082E+03 -0.1678399685E+04 0.1900181700E+02 + 29 0.1662345455E+03 -0.1678514185E+04 0.1900070587E+02 + 29 0.1661418162E+03 -0.1678600188E+04 0.1900229647E+02 + 29 0.1661941132E+03 -0.1678704607E+04 0.1899728323E+02 + 29 0.1661989471E+03 -0.1678663204E+04 0.1899655156E+02 + 29 0.1661981775E+03 -0.1678481867E+04 0.1899936674E+02 + 29 0.1662218047E+03 -0.1678863474E+04 0.1899616769E+02 + 29 0.1662077430E+03 -0.1678690883E+04 0.1899986975E+02 + 29 0.1661983699E+03 -0.1678535616E+04 0.1899989688E+02 + 29 0.1661772285E+03 -0.1679030850E+04 0.1899348018E+02 + 29 0.1662555123E+03 -0.1678150098E+04 0.1900420316E+02 + 29 0.1662089422E+03 -0.1678297334E+04 0.1899929671E+02 + 29 0.1662656121E+03 -0.1678598362E+04 0.1899897789E+02 + 29 0.1662756714E+03 -0.1678029509E+04 0.1900643839E+02 + 29 0.1661705274E+03 -0.1678579313E+04 0.1899685886E+02 + 29 0.1662501623E+03 -0.1678279794E+04 0.1900133897E+02 + 29 0.1661735057E+03 -0.1678422288E+04 0.1900156070E+02 + 29 0.1661616391E+03 -0.1678523151E+04 0.1900117396E+02 + 29 0.1662774114E+03 -0.1678157981E+04 0.1900626955E+02 + 29 0.1662171224E+03 -0.1678523322E+04 0.1899706595E+02 + 29 0.1661668542E+03 -0.1678670003E+04 0.1899702816E+02 + 29 0.1662583207E+03 -0.1678587280E+04 0.1899810764E+02 + 29 0.1662493379E+03 -0.1678514096E+04 0.1900093764E+02 + 29 0.1661890103E+03 -0.1678516409E+04 0.1899656614E+02 + 29 0.1662049099E+03 -0.1678473430E+04 0.1900047203E+02 + 29 0.1661911051E+03 -0.1678471949E+04 0.1900285888E+02 + 29 0.1661833192E+03 -0.1678564348E+04 0.1899827386E+02 + 29 0.1661928189E+03 -0.1678477830E+04 0.1899842655E+02 + 29 0.1662341168E+03 -0.1678342238E+04 0.1900165339E+02 + 29 0.1661921217E+03 -0.1678702242E+04 0.1899813926E+02 + 29 0.1662091654E+03 -0.1678460736E+04 0.1900040222E+02 + 29 0.1662018600E+03 -0.1678361716E+04 0.1900141891E+02 + 29 0.1661513965E+03 -0.1678895351E+04 0.1899550996E+02 + 29 0.1662220861E+03 -0.1678075076E+04 0.1900306791E+02 + 29 0.1662300472E+03 -0.1678410615E+04 0.1899945560E+02 + 29 0.1663005470E+03 -0.1678321221E+04 0.1899985652E+02 + 29 0.1662779780E+03 -0.1678092847E+04 0.1900335343E+02 + 29 0.1662592611E+03 -0.1678305776E+04 0.1899973720E+02 + 29 0.1662183265E+03 -0.1678326455E+04 0.1900108592E+02 + 29 0.1661788000E+03 -0.1678392217E+04 0.1900037088E+02 + 29 0.1662430698E+03 -0.1678117804E+04 0.1900296417E+02 + 29 0.1662161758E+03 -0.1678271222E+04 0.1900081287E+02 + 29 0.1661687606E+03 -0.1678458340E+04 0.1899951230E+02 + 29 0.1662201102E+03 -0.1678607245E+04 0.1899858220E+02 + 29 0.1661793670E+03 -0.1678326357E+04 0.1900229108E+02 + 29 0.1662071166E+03 -0.1678422455E+04 0.1899957085E+02 + 29 0.1661972363E+03 -0.1678634756E+04 0.1899681670E+02 + 29 0.1662200754E+03 -0.1678200082E+04 0.1900498657E+02 + 29 0.1662000145E+03 -0.1678685445E+04 0.1899690774E+02 + 29 0.1662333616E+03 -0.1678324203E+04 0.1900041702E+02 + 29 0.1662073308E+03 -0.1678534172E+04 0.1899771713E+02 + 29 0.1662312101E+03 -0.1678008369E+04 0.1900531676E+02 + 29 0.1662056889E+03 -0.1678313852E+04 0.1899955696E+02 + 29 0.1661896013E+03 -0.1678430503E+04 0.1899958488E+02 + 29 0.1662171974E+03 -0.1678102712E+04 0.1900393092E+02 + 29 0.1662280956E+03 -0.1678603728E+04 0.1899815538E+02 + 29 0.1661704201E+03 -0.1678433985E+04 0.1899898827E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7300000000E+02, Etot,Ep,Ek (eV) = -0.3576767632E+06 -0.3576787978E+06 0.2034509134E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7300000000E+02 0.21861E+03 0.30000E+03 0.26874E+03 0.10000E+03 0.19618E+05 + TOTAL MOMENTUM + 0.12111E+01 -0.11183E+01 0.50700E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9385717205E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725891E+03 -0.144908E+01 0.171886E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.144905E+01 0.725944E+03 -0.321178E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.171864E+00 -0.321196E+00 0.727238E+03 + Pressure Internal(Hartree/bohr^3) + -0.4624574385E-02 0.9231844175E-05 -0.1094999888E-05 + 0.9231844175E-05 -0.4624914608E-02 0.2046249109E-05 + -0.1094999888E-05 0.2046249109E-05 -0.4633153525E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999216884950992 0.998402523886390 0.996674800803998 1 1 1 + 29 0.156546113154380 0.169443541816197 0.986080596586528 1 1 1 + 29 0.159236602501197 0.987758156866244 0.243348829207551 1 1 1 + 29 0.006098670685877 0.167715146682816 0.260897240206904 1 1 1 + 29 0.978914055564136 0.999133225037637 0.481172510297472 1 1 1 + 29 0.165070018132903 0.154592555705864 0.504021852720287 1 1 1 + 29 0.175159649446345 0.992203695169760 0.740481242613869 1 1 1 + 29 0.000981559125113 0.159766798789610 0.734198788719142 1 1 1 + 29 0.995156644503483 0.317305187047513 0.017797323249089 1 1 1 + 29 0.151842759742161 0.484533802094909 0.020444500978898 1 1 1 + 29 0.168169760641633 0.335561584824617 0.284710302332758 1 1 1 + 29 0.006046265442397 0.510405484387198 0.264989075593779 1 1 1 + 29 0.999623087973033 0.332832120149346 0.503521845324380 1 1 1 + 29 0.164126696083318 0.500694697819432 0.529603567606820 1 1 1 + 29 0.186477355849593 0.330142573323729 0.739938676453118 1 1 1 + 29 0.991876445265844 0.490114213316450 0.764562611663435 1 1 1 + 29 0.994008138541239 0.678674672974926 0.997419444413488 1 1 1 + 29 0.163724876877272 0.829029374476316 0.996151249888260 1 1 1 + 29 0.174639966934621 0.668171314714061 0.276616924917699 1 1 1 + 29 0.999143226069722 0.823894387808261 0.265162495844413 1 1 1 + 29 0.998442749846243 0.660077812774060 0.522333277358538 1 1 1 + 29 0.181164661887008 0.829070728796602 0.509002135749261 1 1 1 + 29 0.157114675284250 0.653457356182357 0.771759979872117 1 1 1 + 29 0.000166751411752 0.849002977028195 0.728987772563043 1 1 1 + 29 0.334373557539575 0.010842525564797 0.015788040734279 1 1 1 + 29 0.505693416969801 0.159885795372822 0.973086596964536 1 1 1 + 29 0.505259036405641 0.002364143744407 0.241738545741620 1 1 1 + 29 0.326556548792140 0.163741272720504 0.270906642161321 1 1 1 + 29 0.344986363744759 0.008547741837781 0.494436611090117 1 1 1 + 29 0.511109762692373 0.176136621992455 0.496036300620078 1 1 1 + 29 0.514209056349421 0.997035002344798 0.721985602055508 1 1 1 + 29 0.343486261107982 0.158290242977239 0.742568190326853 1 1 1 + 29 0.327843375952241 0.316376267095027 0.018884091294809 1 1 1 + 29 0.501014788028826 0.495717060953026 0.016440240105924 1 1 1 + 29 0.505031652194033 0.327708881913559 0.226413235518575 1 1 1 + 29 0.331311618374489 0.502025582528773 0.257928365307585 1 1 1 + 29 0.347304088869718 0.335455698779207 0.501463763880279 1 1 1 + 29 0.495489993960941 0.493307684081244 0.506834289720263 1 1 1 + 29 0.501895359927971 0.337243112430840 0.775009341565513 1 1 1 + 29 0.332909438810382 0.495177554866991 0.797020943448188 1 1 1 + 29 0.336898819997350 0.675370961311971 0.029293373240737 1 1 1 + 29 0.507296708172506 0.829563648630228 0.016607325829930 1 1 1 + 29 0.498027752879729 0.667054164911977 0.274203792754288 1 1 1 + 29 0.334160607066471 0.842606952307138 0.261865029249163 1 1 1 + 29 0.337560537386222 0.654573731431445 0.534739971447258 1 1 1 + 29 0.501631315900512 0.833952169415455 0.501931654488857 1 1 1 + 29 0.497055680346121 0.660759919890244 0.773970834866058 1 1 1 + 29 0.348101015130508 0.834431107409758 0.768759193021556 1 1 1 + 29 0.662398731908421 0.001862339345251 0.981114770925582 1 1 1 + 29 0.838199686369666 0.157324393555814 0.998519894822249 1 1 1 + 29 0.819600886148842 0.008714858551959 0.235413874985921 1 1 1 + 29 0.654524719241155 0.164921415365277 0.237838334917137 1 1 1 + 29 0.676481055277823 0.007719761263432 0.489838840186429 1 1 1 + 29 0.824643533428185 0.176861856637206 0.502400674910760 1 1 1 + 29 0.823990416507461 0.994092035977429 0.741522520918585 1 1 1 + 29 0.678266542994331 0.179853059318680 0.751889376963470 1 1 1 + 29 0.679715131670350 0.335283641410906 0.995424255367921 1 1 1 + 29 0.847029095130147 0.499377419655932 0.022741508440951 1 1 1 + 29 0.819724761417672 0.323203005167894 0.256099902413718 1 1 1 + 29 0.661429617336245 0.506351358047019 0.240050085054422 1 1 1 + 29 0.663512162565441 0.347002428387717 0.511465620197785 1 1 1 + 29 0.835662298783181 0.495567458474965 0.477741959448219 1 1 1 + 29 0.834496392993787 0.339807310076363 0.756675961283876 1 1 1 + 29 0.669898994318173 0.510796550577569 0.743859096772590 1 1 1 + 29 0.673565232185980 0.665145257377878 0.992557443858173 1 1 1 + 29 0.829783025304003 0.843558788234854 0.014594552811316 1 1 1 + 29 0.828364671881578 0.672177332582555 0.240761486852731 1 1 1 + 29 0.665810132094071 0.836949080516974 0.265945466407976 1 1 1 + 29 0.671464175065767 0.661477411602721 0.495941792261007 1 1 1 + 29 0.832052492019093 0.822599563248001 0.497804773644993 1 1 1 + 29 0.834507768047190 0.673072708173123 0.763563554914443 1 1 1 + 29 0.663681466615872 0.828472478613822 0.751883961022169 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000783115049009 -0.001597476113610 -0.003325199196002 1 1 1 + 29 0.156546113154380 0.169443541816198 -0.013919403413472 1 1 1 + 29 0.159236602501197 -0.012241843133756 0.243348829207552 1 1 1 + 29 0.006098670685876 0.167715146682817 0.260897240206905 1 1 1 + 29 -0.021085944435865 -0.000866774962363 0.481172510297472 1 1 1 + 29 0.165070018132903 0.154592555705863 0.504021852720287 1 1 1 + 29 0.175159649446345 -0.007796304830239 0.740481242613870 1 1 1 + 29 0.000981559125113 0.159766798789610 0.734198788719143 1 1 1 + 29 -0.004843355496517 0.317305187047513 0.017797323249090 1 1 1 + 29 0.151842759742161 0.484533802094909 0.020444500978897 1 1 1 + 29 0.168169760641633 0.335561584824617 0.284710302332759 1 1 1 + 29 0.006046265442397 0.510405484387199 0.264989075593779 1 1 1 + 29 -0.000376912026967 0.332832120149347 0.503521845324380 1 1 1 + 29 0.164126696083318 0.500694697819432 0.529603567606821 1 1 1 + 29 0.186477355849594 0.330142573323730 0.739938676453119 1 1 1 + 29 -0.008123554734156 0.490114213316450 0.764562611663435 1 1 1 + 29 -0.005991861458760 0.678674672974926 -0.002580555586511 1 1 1 + 29 0.163724876877273 0.829029374476316 -0.003848750111741 1 1 1 + 29 0.174639966934621 0.668171314714061 0.276616924917699 1 1 1 + 29 -0.000856773930279 0.823894387808261 0.265162495844412 1 1 1 + 29 -0.001557250153756 0.660077812774062 0.522333277358538 1 1 1 + 29 0.181164661887009 0.829070728796602 0.509002135749260 1 1 1 + 29 0.157114675284248 0.653457356182356 0.771759979872117 1 1 1 + 29 0.000166751411752 0.849002977028195 0.728987772563043 1 1 1 + 29 0.334373557539575 0.010842525564796 0.015788040734279 1 1 1 + 29 0.505693416969801 0.159885795372821 -0.026913403035463 1 1 1 + 29 0.505259036405642 0.002364143744406 0.241738545741620 1 1 1 + 29 0.326556548792140 0.163741272720504 0.270906642161321 1 1 1 + 29 0.344986363744759 0.008547741837782 0.494436611090116 1 1 1 + 29 0.511109762692372 0.176136621992454 0.496036300620079 1 1 1 + 29 0.514209056349422 -0.002964997655202 0.721985602055508 1 1 1 + 29 0.343486261107981 0.158290242977240 0.742568190326854 1 1 1 + 29 0.327843375952241 0.316376267095027 0.018884091294808 1 1 1 + 29 0.501014788028826 0.495717060953026 0.016440240105925 1 1 1 + 29 0.505031652194034 0.327708881913560 0.226413235518575 1 1 1 + 29 0.331311618374489 0.502025582528773 0.257928365307584 1 1 1 + 29 0.347304088869718 0.335455698779206 0.501463763880278 1 1 1 + 29 0.495489993960942 0.493307684081244 0.506834289720264 1 1 1 + 29 0.501895359927971 0.337243112430840 0.775009341565512 1 1 1 + 29 0.332909438810382 0.495177554866990 0.797020943448187 1 1 1 + 29 0.336898819997350 0.675370961311971 0.029293373240737 1 1 1 + 29 0.507296708172506 0.829563648630227 0.016607325829930 1 1 1 + 29 0.498027752879729 0.667054164911977 0.274203792754288 1 1 1 + 29 0.334160607066470 0.842606952307138 0.261865029249163 1 1 1 + 29 0.337560537386221 0.654573731431443 0.534739971447258 1 1 1 + 29 0.501631315900512 0.833952169415455 0.501931654488856 1 1 1 + 29 0.497055680346121 0.660759919890245 0.773970834866057 1 1 1 + 29 0.348101015130508 0.834431107409758 0.768759193021555 1 1 1 + 29 0.662398731908419 0.001862339345252 -0.018885229074418 1 1 1 + 29 0.838199686369666 0.157324393555814 -0.001480105177752 1 1 1 + 29 0.819600886148843 0.008714858551959 0.235413874985921 1 1 1 + 29 0.654524719241154 0.164921415365277 0.237838334917137 1 1 1 + 29 0.676481055277824 0.007719761263432 0.489838840186429 1 1 1 + 29 0.824643533428186 0.176861856637206 0.502400674910760 1 1 1 + 29 0.823990416507460 -0.005907964022570 0.741522520918585 1 1 1 + 29 0.678266542994332 0.179853059318681 0.751889376963468 1 1 1 + 29 0.679715131670350 0.335283641410906 -0.004575744632079 1 1 1 + 29 0.847029095130147 0.499377419655932 0.022741508440951 1 1 1 + 29 0.819724761417672 0.323203005167895 0.256099902413717 1 1 1 + 29 0.661429617336244 0.506351358047019 0.240050085054423 1 1 1 + 29 0.663512162565441 0.347002428387717 0.511465620197786 1 1 1 + 29 0.835662298783181 0.495567458474964 0.477741959448220 1 1 1 + 29 0.834496392993787 0.339807310076364 0.756675961283877 1 1 1 + 29 0.669898994318173 0.510796550577569 0.743859096772590 1 1 1 + 29 0.673565232185980 0.665145257377879 -0.007442556141826 1 1 1 + 29 0.829783025304003 0.843558788234853 0.014594552811316 1 1 1 + 29 0.828364671881579 0.672177332582555 0.240761486852731 1 1 1 + 29 0.665810132094070 0.836949080516974 0.265945466407976 1 1 1 + 29 0.671464175065768 0.661477411602721 0.495941792261007 1 1 1 + 29 0.832052492019093 0.822599563248000 0.497804773644993 1 1 1 + 29 0.834507768047190 0.673072708173123 0.763563554914443 1 1 1 + 29 0.663681466615871 0.828472478613821 0.751883961022168 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.108475414583390 0.100195591608176 -0.032664788991297 + 29 -0.618060298510987 0.648592825411019 -0.358147182031320 + 29 -0.139687290588519 -0.645171485087678 -0.502072779035615 + 29 0.455448369252522 0.326723721924990 0.215019573990068 + 29 -0.639654947216149 -0.213755204894187 -0.204492717462239 + 29 -0.021422028976565 -0.171652471907372 -0.082164492529551 + 29 0.016882218034348 -0.416928475327084 -0.600536904527976 + 29 0.402091415660953 -0.072243546204894 -0.415988889979234 + 29 0.033907289269899 -0.859279599158294 0.418110547515768 + 29 -0.629238534077647 -0.373715350594006 0.422197650568322 + 29 -0.063927165990476 0.107083172233405 0.693479969373362 + 29 0.027032024609215 0.317947961235976 0.074845785320188 + 29 0.102004354664874 -0.032750599987610 -0.202464608293471 + 29 -0.390988068399861 0.103168432168963 0.609982649180087 + 29 0.986482730492400 0.374393529668199 -0.417099511063573 + 29 -0.422016273457438 -0.322256586635595 0.144315579757286 + 29 -0.237071200513090 0.426966682448521 -0.326078100148986 + 29 -0.233553413191442 -0.256165074615012 -0.120901661437173 + 29 0.258522041457192 0.077297116170870 0.444684127588675 + 29 -0.236669189354429 -0.149124728160439 0.288398757257226 + 29 -0.066306360561770 -0.387032524047720 0.274576247664159 + 29 0.365559577035766 -0.106541601717329 -0.344243448251383 + 29 -0.668278716659568 -0.572384459358511 -0.006738642657863 + 29 -0.080541450000734 0.866131484964710 -0.712506235040708 + 29 0.260992881205172 0.518324279878970 0.594165816155308 + 29 0.183738572059898 -0.206393523065896 -0.798394363248483 + 29 0.222722828463657 -0.024026788250579 -0.423340661417395 + 29 -0.330501351993961 -0.250403119637662 0.707404648435798 + 29 0.364857135801967 0.836701453912430 -0.285492712380672 + 29 0.151691860894484 0.160962546839240 -0.313248808664459 + 29 0.370386908123198 -0.487005938044290 -0.797604839000651 + 29 0.401431122645499 -0.373896253512695 -0.153675983972381 + 29 0.018598208931513 -0.427610099919880 0.277873449589749 + 29 0.028627485156315 -0.632693822908196 0.238239454431852 + 29 0.224499419879925 -0.086121727438206 -0.875729627287604 + 29 0.008466479610245 0.352230667957756 0.040992689806553 + 29 0.356462709710374 0.210433803416743 -0.137691113021585 + 29 -0.467917547189744 -0.503815802268156 -0.083837903807995 + 29 0.082667728219397 -0.044980681855601 0.752431664039612 + 29 0.166885577805691 -0.369930539726009 0.617626336335116 + 29 0.306786695327798 0.482747225845679 0.620109103147090 + 29 0.130649300943213 -0.204883466084354 0.173598048673986 + 29 0.064454883794592 -0.017258803391721 0.504393268328559 + 29 -0.259454688717574 0.387278240281624 0.389054967877571 + 29 0.290353807872012 -0.446557184412373 0.320023766200224 + 29 0.059084406580788 0.336426902699059 -0.022357647639068 + 29 -0.271129693727613 -0.105244165327627 0.424871076311829 + 29 0.553975408455243 -0.132088670677390 0.222594569358904 + 29 -0.134948667838151 0.207362498972783 -0.422292189299063 + 29 0.225464633298586 -0.507895258557206 0.300885096979207 + 29 -0.793201731902727 0.188540576421705 -0.530986838376592 + 29 -0.828561344631553 -0.248139164470306 0.136456869358994 + 29 0.522368644787455 0.329346665408769 -0.297733967549531 + 29 -0.456220928655086 0.315631498099922 0.168298607808095 + 29 -0.460892947533729 -0.364913477792135 -0.219347007315645 + 29 0.645388681889594 0.701293485792059 0.230781364093714 + 29 0.493028000437460 -0.278376540296684 -0.213413183031721 + 29 0.555288954704247 0.135717404598826 0.358125306164265 + 29 -0.657173530302956 -0.338248128862540 0.288266520846915 + 29 -0.424483285821150 0.517922972520491 -0.527900563410580 + 29 0.018781235912018 0.394428595761879 0.380704237841499 + 29 0.216044343786677 -0.344385925863162 -0.785021540576567 + 29 -0.220252164786770 0.187009715778198 0.227180570613469 + 29 -0.116933573317478 0.631103421490636 -0.531412299781002 + 29 0.400221144293357 -0.097093244783741 -0.650329967599731 + 29 -0.006647128109569 0.369585674567952 0.636569354112639 + 29 -0.277332295540043 0.365578982397604 -0.447977448598483 + 29 0.023062115830216 0.284696088506657 0.587964141921948 + 29 0.339632003151708 -0.144495432470476 -0.387398594347702 + 29 0.224670047155851 -0.455973634866213 -0.220121051194011 + 29 -0.196167743311841 0.245709320315867 0.407056845505866 + 29 -0.122221714643814 0.153300645988193 0.266684857424588 + Velocity (bohr/fs) + 29 0.002387329992129 -0.000664447452529 -0.003852302967050 + 29 0.002390143249268 -0.008872489541118 0.000768689009367 + 29 0.001555558293818 0.001735504408319 0.001399235758318 + 29 -0.004629510382569 0.000508282226813 -0.001580240521671 + 29 -0.001886651611333 0.001052408269889 -0.000149696593170 + 29 0.002357711300301 -0.002378582143360 0.004379335163993 + 29 0.001059865780202 0.001432870737694 0.005543092395647 + 29 -0.005537527816507 -0.003976189165088 0.002244283630841 + 29 -0.002335909978781 0.002683904278948 0.001644523294969 + 29 0.002720530453025 -0.000551026672725 -0.001421833496371 + 29 -0.003191442211093 0.000427686528825 0.001102479216488 + 29 0.000465968957317 -0.000743975291891 0.002990206669029 + 29 -0.002055247894416 -0.001218150799821 -0.001163578534363 + 29 0.004365695622206 0.002218679917061 0.001240816042771 + 29 -0.002410269821399 -0.006164014623804 0.002563753584697 + 29 0.003691259857321 0.002514819057915 0.003483870211878 + 29 -0.000725947531854 -0.001540537953026 0.004175297770200 + 29 0.002958035519994 0.003162359917594 0.000834398504829 + 29 -0.000274878186424 0.000673371254662 0.000963420471444 + 29 0.004829179833978 -0.002745836067283 -0.000412122228501 + 29 0.001242869768937 0.001443686154405 0.002905284186265 + 29 -0.000486184963956 -0.002104672709626 0.007617970809847 + 29 0.005630080894996 -0.000448390135262 0.003609845192522 + 29 0.002526314908739 -0.002314651183603 0.003135060313618 + 29 -0.004093473349404 -0.003304009159353 -0.001350116017781 + 29 -0.002513955884168 0.002013579318599 0.002349259939427 + 29 -0.003201266878827 0.005909490670691 0.004726020223151 + 29 0.003411214132964 -0.001311586109507 -0.001962555263859 + 29 0.001390171601692 -0.002646661908503 -0.000104746280022 + 29 -0.000746176182825 0.001069111393001 0.004044580755040 + 29 0.000291672818368 0.006245045014257 0.001169872250477 + 29 0.000284578270507 0.003170767643498 -0.003048005153141 + 29 0.000541279622973 0.000101348890595 -0.000249461905609 + 29 -0.001058838853471 0.005928033965473 -0.000238033245760 + 29 -0.001819667947081 -0.002122844651723 0.004433078913540 + 29 -0.000720806029183 -0.002696137616470 -0.001105777977051 + 29 0.001899436948578 -0.005311176146978 0.004332959374871 + 29 0.005110003167094 0.006019851567951 -0.000272190068592 + 29 -0.002614196780895 -0.001005141808000 0.001211475202640 + 29 -0.004700076550099 0.002169222554460 0.007527357422719 + 29 -0.004856311023601 -0.002897362974147 0.000556547214831 + 29 0.000595496469754 -0.000654711840653 -0.000573468961919 + 29 0.001829723868759 -0.000271858202914 0.002643208282377 + 29 0.001724763913741 -0.000505421255662 -0.004288155689476 + 29 -0.003822306901903 0.001175621373946 0.006469283231297 + 29 0.003284548002252 -0.006004626640735 0.002661875330294 + 29 0.005064354531853 0.001113026182308 0.001452748781558 + 29 -0.001765279177232 0.001107837096691 0.003267444931249 + 29 0.002758209040621 -0.001657261540730 0.001421487981551 + 29 0.001013325509156 0.000883252601379 -0.006384954858609 + 29 0.001757554181655 0.000811116286177 0.004379564989386 + 29 0.005657466173790 0.000939209380332 -0.004458670304852 + 29 -0.001908713302265 -0.001257064228166 0.000939471942917 + 29 0.000700363401826 0.003110272442831 -0.000798817746528 + 29 0.004230438221508 0.004831274741880 0.000969177776464 + 29 0.000638589628531 -0.003627224552663 -0.005700349947466 + 29 -0.000549528426095 0.006983633439989 -0.000241381812104 + 29 -0.002226480551626 -0.000597117699524 0.002969992483727 + 29 0.003067150047859 0.000671476354600 0.002741885862162 + 29 0.004878715379601 -0.003342252449960 0.004234101524047 + 29 0.002534945251368 0.000690906934766 -0.004205475704995 + 29 -0.003206427644974 0.000644576027153 0.000481830925260 + 29 -0.000697573031633 -0.002404554481276 -0.001002410253827 + 29 0.003855230894238 -0.002835946662875 0.006464187929493 + 29 -0.004239364199404 0.000438215563531 0.006283462309955 + 29 -0.003107126811106 0.001594659011245 -0.004448134079449 + 29 0.000565177849388 -0.004881168320499 0.001114792140294 + 29 0.003181142641576 -0.004525180730650 -0.001725701822441 + 29 -0.004611734720269 0.002250165920858 0.002712140493560 + 29 -0.007357608844400 0.002571882587321 0.001802782456322 + 29 0.004165075746884 -0.000756355792990 -0.002458116125021 + 29 -0.001391069687808 -0.008458653761564 -0.005960860806075 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459055E+06 + 29 0.1661722213E+03 -0.1678697355E+04 0.1899772673E+02 + 29 0.1662114994E+03 -0.1678777265E+04 0.1899862258E+02 + 29 0.1661771473E+03 -0.1678631385E+04 0.1899933179E+02 + 29 0.1661898246E+03 -0.1678367071E+04 0.1900233977E+02 + 29 0.1662139146E+03 -0.1678487618E+04 0.1900077241E+02 + 29 0.1662207855E+03 -0.1678247844E+04 0.1900322640E+02 + 29 0.1661803850E+03 -0.1678560792E+04 0.1900272001E+02 + 29 0.1661774077E+03 -0.1678938236E+04 0.1899367890E+02 + 29 0.1662483601E+03 -0.1678625652E+04 0.1899934854E+02 + 29 0.1661897011E+03 -0.1679026834E+04 0.1899566978E+02 + 29 0.1661938151E+03 -0.1678395928E+04 0.1900200288E+02 + 29 0.1662505053E+03 -0.1678518677E+04 0.1900077333E+02 + 29 0.1661695914E+03 -0.1678411920E+04 0.1900036188E+02 + 29 0.1662481429E+03 -0.1678266344E+04 0.1900299936E+02 + 29 0.1662355498E+03 -0.1678818072E+04 0.1899699835E+02 + 29 0.1662087041E+03 -0.1678415674E+04 0.1900185535E+02 + 29 0.1662326309E+03 -0.1678516691E+04 0.1900064382E+02 + 29 0.1661427112E+03 -0.1678589155E+04 0.1900225064E+02 + 29 0.1661946338E+03 -0.1678707075E+04 0.1899731457E+02 + 29 0.1661966007E+03 -0.1678676942E+04 0.1899650127E+02 + 29 0.1661974329E+03 -0.1678481504E+04 0.1899942761E+02 + 29 0.1662199328E+03 -0.1678868115E+04 0.1899615246E+02 + 29 0.1662082572E+03 -0.1678685997E+04 0.1900011149E+02 + 29 0.1661974683E+03 -0.1678548784E+04 0.1899995297E+02 + 29 0.1661777584E+03 -0.1679032119E+04 0.1899367624E+02 + 29 0.1662535797E+03 -0.1678163853E+04 0.1900423676E+02 + 29 0.1662055487E+03 -0.1678304066E+04 0.1899920414E+02 + 29 0.1662643382E+03 -0.1678594705E+04 0.1899896874E+02 + 29 0.1662746122E+03 -0.1678033397E+04 0.1900641214E+02 + 29 0.1661717330E+03 -0.1678566744E+04 0.1899691220E+02 + 29 0.1662470487E+03 -0.1678286165E+04 0.1900132686E+02 + 29 0.1661757077E+03 -0.1678404500E+04 0.1900158352E+02 + 29 0.1661621713E+03 -0.1678519456E+04 0.1900125767E+02 + 29 0.1662740392E+03 -0.1678155143E+04 0.1900616304E+02 + 29 0.1662142807E+03 -0.1678535028E+04 0.1899713204E+02 + 29 0.1661653971E+03 -0.1678662919E+04 0.1899683527E+02 + 29 0.1662551677E+03 -0.1678585516E+04 0.1899802163E+02 + 29 0.1662446317E+03 -0.1678514496E+04 0.1900071581E+02 + 29 0.1661883010E+03 -0.1678532380E+04 0.1899660126E+02 + 29 0.1662060345E+03 -0.1678470992E+04 0.1900056525E+02 + 29 0.1661907784E+03 -0.1678465688E+04 0.1900287906E+02 + 29 0.1661819039E+03 -0.1678564108E+04 0.1899814227E+02 + 29 0.1661928258E+03 -0.1678466223E+04 0.1899836012E+02 + 29 0.1662317712E+03 -0.1678348552E+04 0.1900157062E+02 + 29 0.1661918039E+03 -0.1678699458E+04 0.1899815629E+02 + 29 0.1662073528E+03 -0.1678450564E+04 0.1900020769E+02 + 29 0.1662022651E+03 -0.1678350818E+04 0.1900140269E+02 + 29 0.1661511226E+03 -0.1678898085E+04 0.1899557386E+02 + 29 0.1662188574E+03 -0.1678086652E+04 0.1900308675E+02 + 29 0.1662284687E+03 -0.1678390209E+04 0.1899928294E+02 + 29 0.1662982813E+03 -0.1678335067E+04 0.1899999668E+02 + 29 0.1662749587E+03 -0.1678099927E+04 0.1900330808E+02 + 29 0.1662576394E+03 -0.1678314869E+04 0.1899971845E+02 + 29 0.1662215642E+03 -0.1678299519E+04 0.1900100688E+02 + 29 0.1661790090E+03 -0.1678395074E+04 0.1900042526E+02 + 29 0.1662415508E+03 -0.1678136049E+04 0.1900303300E+02 + 29 0.1662127252E+03 -0.1678271215E+04 0.1900074295E+02 + 29 0.1661701094E+03 -0.1678451843E+04 0.1899959017E+02 + 29 0.1662227953E+03 -0.1678609851E+04 0.1899877226E+02 + 29 0.1661795830E+03 -0.1678323157E+04 0.1900233099E+02 + 29 0.1662071954E+03 -0.1678420288E+04 0.1899954514E+02 + 29 0.1661980406E+03 -0.1678630625E+04 0.1899679507E+02 + 29 0.1662190536E+03 -0.1678198276E+04 0.1900492614E+02 + 29 0.1661977710E+03 -0.1678686738E+04 0.1899685515E+02 + 29 0.1662317099E+03 -0.1678327327E+04 0.1900042803E+02 + 29 0.1662049221E+03 -0.1678545820E+04 0.1899771529E+02 + 29 0.1662301481E+03 -0.1678011565E+04 0.1900533348E+02 + 29 0.1662053388E+03 -0.1678318447E+04 0.1899966037E+02 + 29 0.1661905680E+03 -0.1678415768E+04 0.1899968710E+02 + 29 0.1662149244E+03 -0.1678118701E+04 0.1900396392E+02 + 29 0.1662258747E+03 -0.1678599143E+04 0.1899809061E+02 + 29 0.1661692127E+03 -0.1678429864E+04 0.1899897960E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7400000000E+02, Etot,Ep,Ek (eV) = -0.3576763354E+06 -0.3576788769E+06 0.2541524035E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7400000000E+02 0.27308E+03 0.30000E+03 0.26879E+03 0.10000E+03 0.19891E+05 + TOTAL MOMENTUM + 0.13309E+01 -0.12281E+01 0.55693E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9496401012E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725964E+03 -0.139753E+01 0.130239E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.139754E+01 0.725999E+03 -0.309008E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.130244E+00 -0.308997E+00 0.727343E+03 + Pressure Internal(Hartree/bohr^3) + -0.4625040159E-02 0.8903537804E-05 -0.8297541328E-06 + 0.8903537804E-05 -0.4625263414E-02 0.1968624053E-05 + -0.8297541328E-06 0.1968624053E-05 -0.4633826176E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999339387518833 0.998367939474450 0.996380464545531 1 1 1 + 29 0.156672320240152 0.168986546966075 0.986143150978641 1 1 1 + 29 0.159316906067007 0.987851169379197 0.243461125399313 1 1 1 + 29 0.005859400958958 0.167738783903001 0.260774107162725 1 1 1 + 29 0.978822313685566 0.999188387510328 0.481163202920138 1 1 1 + 29 0.165190401921255 0.154472456818354 0.504357707526397 1 1 1 + 29 0.175213580495372 0.992279679549777 0.740911551737255 1 1 1 + 29 0.000696356913781 0.159564533486067 0.734374823783342 1 1 1 + 29 0.995037285248765 0.317448060476305 0.017918736942534 1 1 1 + 29 0.151985893402903 0.484508313458851 0.020331313460676 1 1 1 + 29 0.168007456258453 0.335582646858181 0.284787366340840 1 1 1 + 29 0.006069839139608 0.510365322680364 0.265217024374595 1 1 1 + 29 0.999517565518725 0.332770228071713 0.503434960646238 1 1 1 + 29 0.164352061827673 0.500807120892915 0.529692088810449 1 1 1 + 29 0.186347547797904 0.329825616283525 0.740139160743058 1 1 1 + 29 0.992067634244101 0.490244711263523 0.764827594622069 1 1 1 + 29 0.993972774733987 0.678593127838074 0.997742248306984 1 1 1 + 29 0.163877357266070 0.829192432626678 0.996216343813711 1 1 1 + 29 0.174624142628967 0.668205113860452 0.276685959676591 1 1 1 + 29 0.999391149300022 0.823755402974722 0.265127947844781 1 1 1 + 29 0.998506594719318 0.660154139780956 0.522552636447864 1 1 1 + 29 0.181137313765420 0.828964143218599 0.509588474418831 1 1 1 + 29 0.157406457497207 0.653438489938156 0.772036182563458 1 1 1 + 29 0.000296146462126 0.848878886186289 0.729235054995389 1 1 1 + 29 0.334162982495407 0.010670411848728 0.015678536576363 1 1 1 + 29 0.505563931025120 0.159989922378738 0.973274670559720 1 1 1 + 29 0.505094227851126 0.002665672641503 0.242104496210692 1 1 1 + 29 0.326732817010326 0.163676136793450 0.270749102987193 1 1 1 + 29 0.345054707404462 0.008406925404086 0.494431591208473 1 1 1 + 29 0.511070650570324 0.176190017677553 0.496348970946624 1 1 1 + 29 0.514221342209268 0.997356878570910 0.722083451110780 1 1 1 + 29 0.343497968232080 0.158454552611342 0.742336646615094 1 1 1 + 29 0.327870849136630 0.316384423694630 0.018862096187583 1 1 1 + 29 0.500960591320680 0.496023788939052 0.016419534676494 1 1 1 + 29 0.504937287385754 0.327601226940295 0.226761519729049 1 1 1 + 29 0.331274800911059 0.501885628578617 0.257843350062047 1 1 1 + 29 0.347398461738925 0.335183378951990 0.501796653251684 1 1 1 + 29 0.495753854083767 0.493618193788951 0.506814347578211 1 1 1 + 29 0.501761468385861 0.337192168447256 0.775094125184949 1 1 1 + 29 0.332668587002391 0.495290761891677 0.797590268195837 1 1 1 + 29 0.336649023190851 0.675219833584206 0.029329445731323 1 1 1 + 29 0.507326163175577 0.829531692633077 0.016561639114266 1 1 1 + 29 0.498120611246411 0.667040421810094 0.274400695577157 1 1 1 + 29 0.334250376411367 0.842578471436482 0.261532932247394 1 1 1 + 29 0.337363585595721 0.654636804146132 0.535231479238992 1 1 1 + 29 0.501798402158102 0.833643605857513 0.502135506749007 1 1 1 + 29 0.497315837384500 0.660817415349416 0.774077508064941 1 1 1 + 29 0.348007121511732 0.834488525839067 0.769006800174033 1 1 1 + 29 0.662540332861307 0.001776376386063 0.981227933004915 1 1 1 + 29 0.838249786442193 0.157372985241809 0.998028329156833 1 1 1 + 29 0.819696057571053 0.008754904772784 0.235754452025409 1 1 1 + 29 0.654819018074766 0.164971045415822 0.237495842332057 1 1 1 + 29 0.676380067950275 0.007653354364606 0.489913825210222 1 1 1 + 29 0.824682437370055 0.177018262732298 0.502337805880266 1 1 1 + 29 0.824209373156882 0.994340962229481 0.741598956595893 1 1 1 + 29 0.678294598507413 0.179663184261909 0.751450914414331 1 1 1 + 29 0.679683662511291 0.335641724836022 0.995408028113549 1 1 1 + 29 0.846911672859366 0.499346020567446 0.022964941557438 1 1 1 + 29 0.819885766540733 0.323239611571965 0.256306618982005 1 1 1 + 29 0.661681379158364 0.506177296876560 0.240379502638133 1 1 1 + 29 0.663641303648379 0.347034905624865 0.511139935265674 1 1 1 + 29 0.835497273719920 0.495602735958980 0.477787045463284 1 1 1 + 29 0.834462358641618 0.339683380317659 0.756596901403206 1 1 1 + 29 0.670096413218326 0.510647518107809 0.744359139740852 1 1 1 + 29 0.673346244329796 0.665168283165476 0.993044908893755 1 1 1 + 29 0.829624620396459 0.843637526911827 0.014247623898460 1 1 1 + 29 0.828395431787495 0.671925857301791 0.240851457731490 1 1 1 + 29 0.665972196810218 0.836716324437325 0.265807297138830 1 1 1 + 29 0.671226621169848 0.661593171050556 0.496153315950616 1 1 1 + 29 0.831675712614498 0.822733905646740 0.497944983321066 1 1 1 + 29 0.834721541527162 0.673032419923038 0.763371256542049 1 1 1 + 29 0.663611381585905 0.828040048949000 0.751425194566998 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000660612481167 -0.001632060525550 -0.003619535454469 1 1 1 + 29 0.156672320240151 0.168986546966075 -0.013856849021358 1 1 1 + 29 0.159316906067006 -0.012148830620803 0.243461125399314 1 1 1 + 29 0.005859400958957 0.167738783903002 0.260774107162725 1 1 1 + 29 -0.021177686314435 -0.000811612489672 0.481163202920138 1 1 1 + 29 0.165190401921254 0.154472456818353 0.504357707526397 1 1 1 + 29 0.175213580495372 -0.007720320450222 0.740911551737255 1 1 1 + 29 0.000696356913782 0.159564533486067 0.734374823783343 1 1 1 + 29 -0.004962714751235 0.317448060476304 0.017918736942535 1 1 1 + 29 0.151985893402903 0.484508313458851 0.020331313460676 1 1 1 + 29 0.168007456258453 0.335582646858181 0.284787366340840 1 1 1 + 29 0.006069839139608 0.510365322680365 0.265217024374595 1 1 1 + 29 -0.000482434481276 0.332770228071714 0.503434960646238 1 1 1 + 29 0.164352061827673 0.500807120892915 0.529692088810450 1 1 1 + 29 0.186347547797905 0.329825616283526 0.740139160743058 1 1 1 + 29 -0.007932365755899 0.490244711263522 0.764827594622070 1 1 1 + 29 -0.006027225266012 0.678593127838073 -0.002257751693014 1 1 1 + 29 0.163877357266071 0.829192432626679 -0.003783656186290 1 1 1 + 29 0.174624142628967 0.668205113860452 0.276685959676592 1 1 1 + 29 -0.000608850699979 0.823755402974722 0.265127947844781 1 1 1 + 29 -0.001493405280681 0.660154139780957 0.522552636447864 1 1 1 + 29 0.181137313765420 0.828964143218599 0.509588474418830 1 1 1 + 29 0.157406457497206 0.653438489938155 0.772036182563458 1 1 1 + 29 0.000296146462125 0.848878886186289 0.729235054995389 1 1 1 + 29 0.334162982495406 0.010670411848727 0.015678536576363 1 1 1 + 29 0.505563931025120 0.159989922378737 -0.026725329440279 1 1 1 + 29 0.505094227851126 0.002665672641502 0.242104496210692 1 1 1 + 29 0.326732817010325 0.163676136793450 0.270749102987194 1 1 1 + 29 0.345054707404462 0.008406925404087 0.494431591208473 1 1 1 + 29 0.511070650570323 0.176190017677553 0.496348970946625 1 1 1 + 29 0.514221342209268 -0.002643121429091 0.722083451110780 1 1 1 + 29 0.343497968232079 0.158454552611343 0.742336646615094 1 1 1 + 29 0.327870849136630 0.316384423694629 0.018862096187582 1 1 1 + 29 0.500960591320681 0.496023788939053 0.016419534676495 1 1 1 + 29 0.504937287385754 0.327601226940295 0.226761519729049 1 1 1 + 29 0.331274800911059 0.501885628578617 0.257843350062046 1 1 1 + 29 0.347398461738924 0.335183378951989 0.501796653251683 1 1 1 + 29 0.495753854083768 0.493618193788951 0.506814347578211 1 1 1 + 29 0.501761468385861 0.337192168447256 0.775094125184948 1 1 1 + 29 0.332668587002391 0.495290761891676 0.797590268195836 1 1 1 + 29 0.336649023190852 0.675219833584206 0.029329445731323 1 1 1 + 29 0.507326163175576 0.829531692633077 0.016561639114266 1 1 1 + 29 0.498120611246411 0.667040421810094 0.274400695577158 1 1 1 + 29 0.334250376411366 0.842578471436482 0.261532932247394 1 1 1 + 29 0.337363585595720 0.654636804146131 0.535231479238992 1 1 1 + 29 0.501798402158102 0.833643605857513 0.502135506749007 1 1 1 + 29 0.497315837384500 0.660817415349417 0.774077508064941 1 1 1 + 29 0.348007121511731 0.834488525839067 0.769006800174032 1 1 1 + 29 0.662540332861306 0.001776376386064 -0.018772066995085 1 1 1 + 29 0.838249786442193 0.157372985241808 -0.001971670843168 1 1 1 + 29 0.819696057571054 0.008754904772784 0.235754452025409 1 1 1 + 29 0.654819018074765 0.164971045415822 0.237495842332057 1 1 1 + 29 0.676380067950276 0.007653354364607 0.489913825210222 1 1 1 + 29 0.824682437370056 0.177018262732298 0.502337805880266 1 1 1 + 29 0.824209373156882 -0.005659037770518 0.741598956595893 1 1 1 + 29 0.678294598507414 0.179663184261909 0.751450914414329 1 1 1 + 29 0.679683662511292 0.335641724836022 -0.004591971886451 1 1 1 + 29 0.846911672859366 0.499346020567446 0.022964941557438 1 1 1 + 29 0.819885766540734 0.323239611571965 0.256306618982005 1 1 1 + 29 0.661681379158364 0.506177296876560 0.240379502638134 1 1 1 + 29 0.663641303648379 0.347034905624866 0.511139935265675 1 1 1 + 29 0.835497273719920 0.495602735958980 0.477787045463284 1 1 1 + 29 0.834462358641617 0.339683380317659 0.756596901403207 1 1 1 + 29 0.670096413218326 0.510647518107809 0.744359139740851 1 1 1 + 29 0.673346244329796 0.665168283165476 -0.006955091106244 1 1 1 + 29 0.829624620396459 0.843637526911827 0.014247623898460 1 1 1 + 29 0.828395431787495 0.671925857301791 0.240851457731490 1 1 1 + 29 0.665972196810217 0.836716324437325 0.265807297138830 1 1 1 + 29 0.671226621169849 0.661593171050556 0.496153315950615 1 1 1 + 29 0.831675712614498 0.822733905646740 0.497944983321066 1 1 1 + 29 0.834721541527162 0.673032419923038 0.763371256542049 1 1 1 + 29 0.663611381585904 0.828040048948999 0.751425194566998 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.094034313171209 0.103439264296741 -0.055499939560580 + 29 -0.597893595415737 0.608253158086362 -0.362614816990206 + 29 -0.129545616674074 -0.639825785979958 -0.509048679485307 + 29 0.432824433514502 0.333196610820922 0.208510362789626 + 29 -0.650035300417272 -0.197225076515832 -0.206497603258604 + 29 -0.006659530801942 -0.180415816503679 -0.054584640322590 + 29 0.017285213558873 -0.413853832200355 -0.580814411032463 + 29 0.375877815234655 -0.090380278016064 -0.405466301665302 + 29 0.009023909150082 -0.842909165270521 0.423980792103859 + 29 -0.609640709683734 -0.369181598912683 0.399459740113856 + 29 -0.084813472994410 0.119250544550087 0.687766142504479 + 29 0.024289874637590 0.314075526016437 0.080127807308872 + 29 0.089981157983875 -0.042717441707089 -0.219032579247292 + 29 -0.374064777713930 0.126187510310356 0.602535072567625 + 29 0.987036480352794 0.346746548100661 -0.408639904228202 + 29 -0.405442321885487 -0.305712354731357 0.154145952387704 + 29 -0.247989493486563 0.420647230072155 -0.311943078829213 + 29 -0.220985969866153 -0.243520903976385 -0.126251177526424 + 29 0.250626476757638 0.078932481713341 0.438350937596493 + 29 -0.207335885201737 -0.162015866627995 0.273192648433367 + 29 -0.068500506937024 -0.383194865886157 0.280929263875763 + 29 0.354286674266554 -0.114948546360169 -0.319446038392681 + 29 -0.642673259245727 -0.583025889024454 -0.009600511161164 + 29 -0.062305430794623 0.857799737670928 -0.697731864477419 + 29 0.236176488369313 0.505956765864950 0.592984711751749 + 29 0.168695963027908 -0.191307858568586 -0.792219397052168 + 29 0.196101658110959 0.004199706089607 -0.396084768638576 + 29 -0.312311621243253 -0.257750512309736 0.695866362764165 + 29 0.371789014873783 0.836750423564904 -0.292519784346511 + 29 0.129173083366757 0.162204749513131 -0.288690634050392 + 29 0.365248174681318 -0.449993593280627 -0.796525010677952 + 29 0.398650210218736 -0.354066049011266 -0.176310903666210 + 29 0.027006167640486 -0.422153997911104 0.270083265455942 + 29 0.013808542899621 -0.606629085851953 0.214596779541691 + 29 0.215491109108860 -0.100228471363070 -0.856480446890310 + 29 0.002126103202379 0.347378625309765 0.018779426695858 + 29 0.364310628965706 0.172843964719534 -0.117891809564030 + 29 -0.444037943429659 -0.476848892005402 -0.092743674513069 + 29 0.067769005911421 -0.060892415522241 0.754176753376542 + 29 0.147815621720421 -0.356048107368976 0.641406877075699 + 29 0.283363909646847 0.470310763474431 0.618612648112862 + 29 0.133865185059166 -0.215762186378179 0.162295797734830 + 29 0.084000167189196 -0.012674787747805 0.521291366196209 + 29 -0.251371467890203 0.387875779590088 0.361484689189287 + 29 0.265033783388855 -0.435709720951091 0.335238322547696 + 29 0.083344529699178 0.306351519099942 -0.020214952700868 + 29 -0.240762868189239 -0.096087591448039 0.433756586161512 + 29 0.532970330984714 -0.127738424983374 0.230878653061577 + 29 -0.115088387384042 0.203904272180657 -0.414690600543028 + 29 0.235857951186762 -0.504907067913538 0.269052010049389 + 29 -0.787932590024306 0.193914982724998 -0.502887044376770 + 29 -0.804827016876370 -0.248875118490834 0.119289442543862 + 29 0.513191346670670 0.323965486413185 -0.290823072742142 + 29 -0.449671850636423 0.339365791443097 0.168948202991669 + 29 -0.438181212083883 -0.333553542825725 -0.208275692343070 + 29 0.660886483625171 0.678528280369036 0.194717799679642 + 29 0.494479609290775 -0.244666386420269 -0.209063790167143 + 29 0.539528722014898 0.131016664238974 0.375727699822794 + 29 -0.650250182924036 -0.336701020544389 0.311893969209270 + 29 -0.391306926756684 0.507108443518923 -0.512908814663194 + 29 0.040856872636673 0.396016689188658 0.354567382272042 + 29 0.194883798058573 -0.352813292404831 -0.798056306695461 + 29 -0.232103563927083 0.169033426605908 0.219965934454434 + 29 -0.110512674599672 0.618668553932931 -0.513901303141514 + 29 0.371026474633830 -0.094935409722698 -0.634878373400948 + 29 -0.025782786254444 0.383217903647634 0.616615219325792 + 29 -0.279461097136151 0.329742151721769 -0.455780049619747 + 29 0.043995635296095 0.257613022184766 0.590184288498085 + 29 0.318092011673064 -0.115478889585832 -0.386048676935750 + 29 0.175043094780006 -0.445933849326312 -0.208948005493035 + 29 -0.173544554753005 0.248976661087506 0.383964546258254 + 29 -0.131632040118075 0.099535472703733 0.225470447633901 + Velocity (bohr/fs) + 29 0.002652914320114 -0.000760534022468 -0.004218401269384 + 29 0.002808556068187 -0.009935430368675 0.000952883118174 + 29 0.001749274568642 0.002099842230182 0.001689232399364 + 29 -0.005219127931053 0.000459000860112 -0.001799613449503 + 29 -0.001878312347506 0.001217911926899 -0.000102573071190 + 29 0.002594122544559 -0.002559825627776 0.004831190649744 + 29 0.001159096769918 0.001699033663392 0.006266794695789 + 29 -0.006199961936796 -0.004343279452808 0.002588949401263 + 29 -0.002572409540979 0.003204438112224 0.001679715610554 + 29 0.003174930253608 -0.000493464439331 -0.001685535936631 + 29 -0.003483341494140 0.000435735014875 0.001003134029496 + 29 0.000504131575497 -0.000912378021194 0.003261350318214 + 29 -0.002286545044498 -0.001326752595336 -0.001214719147393 + 29 0.004910785033350 0.002402648058791 0.001180492378408 + 29 -0.002944699261711 -0.006879589946657 0.002940525214588 + 29 0.004179325550329 0.002857001742795 0.003782030259821 + 29 -0.000724422771007 -0.001819837422357 0.004682515272828 + 29 0.003317759600197 0.003549001399939 0.000953772285447 + 29 -0.000378588783423 0.000716167050753 0.000925375544689 + 29 0.005371585946897 -0.002969406969511 -0.000537242540014 + 29 0.001385558058594 0.001701798973569 0.003107773626528 + 29 -0.000642420614524 -0.002278597597311 0.008468081846665 + 29 0.006381858196448 -0.000318625692088 0.003967797315853 + 29 0.002796605368971 -0.002802094318804 0.003656076707895 + 29 -0.004571430792255 -0.003783566167940 -0.001661772669249 + 29 -0.002814577997413 0.002271738946053 0.002820043323297 + 29 -0.003579567969141 0.006494433771966 0.005314778490597 + 29 0.003843907019745 -0.001364258109057 -0.002367056221169 + 29 0.001416188134127 -0.003159202465739 -0.000028054644299 + 29 -0.000861936556113 0.001125750385748 0.004533494122734 + 29 0.000209662883652 0.007001092931929 0.001525040413360 + 29 0.000192168726964 0.003592599023031 -0.003298496364933 + 29 0.000587719378403 0.000239242647836 -0.000356511251560 + 29 -0.001169499657388 0.006698371118090 -0.000329638843228 + 29 -0.002065097136491 -0.002303848624102 0.005130388116946 + 29 -0.000793384500544 -0.003066960164746 -0.001223670843756 + 29 0.001977994535592 -0.005891907455641 0.004798135616281 + 29 0.005750503890334 0.006760295560046 -0.000272414551707 + 29 -0.002894284211311 -0.001088189964852 0.001103993288890 + 29 -0.005210304929627 0.002492124545442 0.008079121902124 + 29 -0.005423387933323 -0.003326152976742 0.000424893257256 + 29 0.000614323385405 -0.000655868135850 -0.000680504739285 + 29 0.001987565976903 -0.000294124592303 0.002749113851379 + 29 0.001971509809384 -0.000671876622586 -0.004823424436539 + 29 -0.004282323699594 0.001424200592818 0.007007734302532 + 29 0.003586566302789 -0.006692710050719 0.002930421536463 + 29 0.005640139277101 0.001252941493040 0.001466566229739 + 29 -0.002102736931120 0.001256046563666 0.003520958155787 + 29 0.003067471211609 -0.001882373446969 0.001687463293461 + 29 0.001043674582919 0.001122688942597 -0.007099527834968 + 29 0.002168640271791 0.000833423745583 0.004966485256081 + 29 0.006460475955849 0.001106515867763 -0.004936250981692 + 29 -0.002252561273256 -0.001479199789881 0.001120584010196 + 29 0.000905696213323 0.003317972575778 -0.000928249223288 + 29 0.004782381591922 0.005412190736426 0.001128990153443 + 29 0.000504846434086 -0.004192130107995 -0.006325762051489 + 29 -0.000752292509837 0.007750104591638 -0.000201558265678 + 29 -0.002610541732209 -0.000696071908282 0.003152008066127 + 29 0.003566002316139 0.000839200989797 0.002921562246135 + 29 0.005481963656630 -0.003825688557144 0.004807740731546 + 29 0.002775606011078 0.000639962575878 -0.004730303977157 + 29 -0.003584048341683 0.000813000807075 0.000767578084724 + 29 -0.000698176992768 -0.002694946089129 -0.001168434193840 + 29 0.004269125737262 -0.003303352152398 0.007258121013194 + 29 -0.004772945149515 0.000510276070716 0.007095708590578 + 29 -0.003408230817463 0.001638381043862 -0.005074819275984 + 29 0.000704648635562 -0.005466524223430 0.001360615909319 + 29 0.003484323176392 -0.005052446909748 -0.002072990586075 + 29 -0.005164897761135 0.002510892532986 0.003095653646213 + 29 -0.008142344031471 0.002960920156460 0.002044904801264 + 29 0.004630898673044 -0.000905304634769 -0.002819258696948 + 29 -0.001489848303762 -0.009329709285089 -0.006621961261232 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459057E+06 + 29 0.1661735112E+03 -0.1678682114E+04 0.1899771471E+02 + 29 0.1662085799E+03 -0.1678774182E+04 0.1899849286E+02 + 29 0.1661770549E+03 -0.1678656244E+04 0.1899948776E+02 + 29 0.1661886082E+03 -0.1678369268E+04 0.1900238017E+02 + 29 0.1662127181E+03 -0.1678484090E+04 0.1900079397E+02 + 29 0.1662169877E+03 -0.1678246822E+04 0.1900308953E+02 + 29 0.1661821706E+03 -0.1678556924E+04 0.1900282135E+02 + 29 0.1661775527E+03 -0.1678940159E+04 0.1899381387E+02 + 29 0.1662454545E+03 -0.1678626840E+04 0.1899919995E+02 + 29 0.1661905039E+03 -0.1679020578E+04 0.1899580031E+02 + 29 0.1661919057E+03 -0.1678395495E+04 0.1900190777E+02 + 29 0.1662489071E+03 -0.1678521114E+04 0.1900069669E+02 + 29 0.1661687850E+03 -0.1678406134E+04 0.1900031423E+02 + 29 0.1662467275E+03 -0.1678286460E+04 0.1900305443E+02 + 29 0.1662330458E+03 -0.1678809498E+04 0.1899682550E+02 + 29 0.1662051206E+03 -0.1678418841E+04 0.1900175584E+02 + 29 0.1662301358E+03 -0.1678504060E+04 0.1900050582E+02 + 29 0.1661433666E+03 -0.1678562714E+04 0.1900216188E+02 + 29 0.1661946929E+03 -0.1678692979E+04 0.1899724166E+02 + 29 0.1661937957E+03 -0.1678678413E+04 0.1899638960E+02 + 29 0.1661968104E+03 -0.1678485524E+04 0.1899947499E+02 + 29 0.1662182541E+03 -0.1678890897E+04 0.1899622555E+02 + 29 0.1662085764E+03 -0.1678657074E+04 0.1900006026E+02 + 29 0.1661961832E+03 -0.1678541731E+04 0.1899976827E+02 + 29 0.1661781273E+03 -0.1679015086E+04 0.1899374956E+02 + 29 0.1662513007E+03 -0.1678174194E+04 0.1900421588E+02 + 29 0.1662023204E+03 -0.1678327436E+04 0.1899928196E+02 + 29 0.1662623664E+03 -0.1678572968E+04 0.1899886670E+02 + 29 0.1662734729E+03 -0.1678044663E+04 0.1900642609E+02 + 29 0.1661736014E+03 -0.1678562893E+04 0.1899708360E+02 + 29 0.1662441164E+03 -0.1678307198E+04 0.1900138879E+02 + 29 0.1661777708E+03 -0.1678360606E+04 0.1900147235E+02 + 29 0.1661629395E+03 -0.1678520106E+04 0.1900130765E+02 + 29 0.1662706262E+03 -0.1678173036E+04 0.1900617897E+02 + 29 0.1662109875E+03 -0.1678537259E+04 0.1899706296E+02 + 29 0.1661637316E+03 -0.1678662084E+04 0.1899682063E+02 + 29 0.1662515403E+03 -0.1678571323E+04 0.1899796814E+02 + 29 0.1662398454E+03 -0.1678532934E+04 0.1900069334E+02 + 29 0.1661876218E+03 -0.1678555541E+04 0.1899666965E+02 + 29 0.1662072723E+03 -0.1678458040E+04 0.1900045821E+02 + 29 0.1661903681E+03 -0.1678458300E+04 0.1900284743E+02 + 29 0.1661804221E+03 -0.1678573536E+04 0.1899815425E+02 + 29 0.1661935691E+03 -0.1678481739E+04 0.1899855962E+02 + 29 0.1662291674E+03 -0.1678365270E+04 0.1900159628E+02 + 29 0.1661915833E+03 -0.1678700095E+04 0.1899813247E+02 + 29 0.1662054027E+03 -0.1678448123E+04 0.1900020352E+02 + 29 0.1662035475E+03 -0.1678377165E+04 0.1900166105E+02 + 29 0.1661504183E+03 -0.1678880964E+04 0.1899547272E+02 + 29 0.1662158033E+03 -0.1678115059E+04 0.1900327215E+02 + 29 0.1662270960E+03 -0.1678380170E+04 0.1899929946E+02 + 29 0.1662957304E+03 -0.1678348087E+04 0.1900010726E+02 + 29 0.1662715110E+03 -0.1678102055E+04 0.1900325367E+02 + 29 0.1662557710E+03 -0.1678316029E+04 0.1899965282E+02 + 29 0.1662251176E+03 -0.1678263969E+04 0.1900095426E+02 + 29 0.1661793272E+03 -0.1678393261E+04 0.1900047880E+02 + 29 0.1662384475E+03 -0.1678094443E+04 0.1900269873E+02 + 29 0.1662091592E+03 -0.1678278181E+04 0.1900072045E+02 + 29 0.1661722960E+03 -0.1678467954E+04 0.1899979672E+02 + 29 0.1662256154E+03 -0.1678601453E+04 0.1899885398E+02 + 29 0.1661800007E+03 -0.1678323311E+04 0.1900242633E+02 + 29 0.1662072264E+03 -0.1678412601E+04 0.1899948411E+02 + 29 0.1661989553E+03 -0.1678622640E+04 0.1899676427E+02 + 29 0.1662179149E+03 -0.1678197037E+04 0.1900494967E+02 + 29 0.1661954357E+03 -0.1678706816E+04 0.1899693176E+02 + 29 0.1662296326E+03 -0.1678323699E+04 0.1900040801E+02 + 29 0.1662021296E+03 -0.1678545506E+04 0.1899758942E+02 + 29 0.1662289441E+03 -0.1678013302E+04 0.1900532343E+02 + 29 0.1662052398E+03 -0.1678325379E+04 0.1899977747E+02 + 29 0.1661916304E+03 -0.1678390413E+04 0.1899979037E+02 + 29 0.1662121415E+03 -0.1678120178E+04 0.1900393377E+02 + 29 0.1662239535E+03 -0.1678614283E+04 0.1899821351E+02 + 29 0.1661681365E+03 -0.1678422877E+04 0.1899903162E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7500000000E+02, Etot,Ep,Ek (eV) = -0.3576757952E+06 -0.3576789618E+06 0.3166520089E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7500000000E+02 0.34024E+03 0.30000E+03 0.26975E+03 0.10000E+03 0.20231E+05 + TOTAL MOMENTUM + 0.14642E+01 -0.13500E+01 0.61245E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.9330919418E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726084E+03 -0.131964E+01 0.112074E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.131963E+01 0.726063E+03 -0.301931E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.112093E+00 -0.301938E+00 0.727459E+03 + Pressure Internal(Hartree/bohr^3) + -0.4625805549E-02 0.8407256342E-05 -0.7140720676E-06 + 0.8407256342E-05 -0.4625673528E-02 0.1923590631E-05 + -0.7140720676E-06 0.1923590631E-05 -0.4634565011E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999475404450913 0.998328411852816 0.996058192695873 1 1 1 + 29 0.156819799531940 0.168475360344621 0.986219880504591 1 1 1 + 29 0.159407064691884 0.987962780950462 0.243595746067148 1 1 1 + 29 0.005590080441355 0.167759875105412 0.260634188834218 1 1 1 + 29 0.978731018982407 0.999251907341059 0.481157517084799 1 1 1 + 29 0.165322808529438 0.154343107453366 0.504728032890521 1 1 1 + 29 0.175272600367921 0.992369261516807 0.741397266523075 1 1 1 + 29 0.000377389194980 0.159343557668084 0.734577218150199 1 1 1 + 29 0.994905969981850 0.317617451085602 0.018042849029751 1 1 1 + 29 0.152152148317293 0.484485715287462 0.020198124435109 1 1 1 + 29 0.167830318204954 0.335604046051988 0.284856931478879 1 1 1 + 29 0.006095391734115 0.510316575556638 0.265465790567350 1 1 1 + 29 0.999400270192237 0.332702831609997 0.503344288561155 1 1 1 + 29 0.164605239126121 0.500928829532596 0.529776121407567 1 1 1 + 29 0.186190402677082 0.329472175437454 0.740368496087068 1 1 1 + 29 0.992283709512220 0.490392620597161 0.765115434966496 1 1 1 + 29 0.993937545453828 0.678497334620348 0.998103892548994 1 1 1 + 29 0.164048183795328 0.829375215297550 0.996290663776830 1 1 1 + 29 0.174603074456706 0.668241103303318 0.276752188025089 1 1 1 + 29 0.999666672945577 0.823605026934824 0.265083966542659 1 1 1 + 29 0.998577768822810 0.660243648593287 0.522787543867095 1 1 1 + 29 0.181102059693358 0.828848685473562 0.510239924094532 1 1 1 + 29 0.157736570524893 0.653426306949460 0.772339956939284 1 1 1 + 29 0.000439273225210 0.848729920331061 0.729522185104206 1 1 1 + 29 0.333928083672071 0.010473827025896 0.015545137692040 1 1 1 + 29 0.505419143771129 0.160107170338396 0.973498805634922 1 1 1 + 29 0.504910216952898 0.002997009177818 0.242515412450336 1 1 1 + 29 0.326931127387821 0.163608329367814 0.270560647087558 1 1 1 + 29 0.345124367541359 0.008239885894073 0.494432510313533 1 1 1 + 29 0.511025769249479 0.176246323396889 0.496698966178830 1 1 1 + 29 0.514229487444170 0.997717240376363 0.722208518801461 1 1 1 + 29 0.343504987443325 0.158640332271798 0.742086045676936 1 1 1 + 29 0.327900647654778 0.316399580659739 0.018831979673767 1 1 1 + 29 0.500900823373317 0.496369799542662 0.016392056452804 1 1 1 + 29 0.504830413927510 0.327484377944591 0.227163149694283 1 1 1 + 29 0.331234305148513 0.501726715353886 0.257749500065577 1 1 1 + 29 0.347496839217632 0.334881547945361 0.502165112361836 1 1 1 + 29 0.496050365390487 0.493966457044341 0.506794470601449 1 1 1 + 29 0.501613319569085 0.337137071190307 0.775170713414651 1 1 1 + 29 0.332401708344067 0.495420405827667 0.798201877113161 1 1 1 + 29 0.336370325154614 0.675046836481520 0.029355480330789 1 1 1 + 29 0.507356572365322 0.829499736011109 0.016507855743263 1 1 1 + 29 0.498221435939341 0.667025503246601 0.274605633589872 1 1 1 + 29 0.334352725494928 0.842541479703231 0.261159984274404 1 1 1 + 29 0.337143236241994 0.654712516021000 0.535764299270666 1 1 1 + 29 0.501980817322401 0.833299982481896 0.502359997257650 1 1 1 + 29 0.497605297035340 0.660882015732449 0.774185204379675 1 1 1 + 29 0.347896108965323 0.834553505832901 0.769273855143195 1 1 1 + 29 0.662697648883475 0.001678907020096 0.981361429193126 1 1 1 + 29 0.838301389703698 0.157433796630692 0.997482149442578 1 1 1 + 29 0.819812214420668 0.008796073496708 0.236139831309709 1 1 1 + 29 0.655154275574994 0.165029242416690 0.237116797968733 1 1 1 + 29 0.676261549125856 0.007575617147256 0.490002637118583 1 1 1 + 29 0.824731791134201 0.177185184309170 0.502264991754775 1 1 1 + 29 0.824456446973731 0.994619439682876 0.741687546585455 1 1 1 + 29 0.678315738947132 0.179444547301949 0.750964733734451 1 1 1 + 29 0.679641822750434 0.336038868652200 0.995394793386251 1 1 1 + 29 0.846774704727103 0.499309589285281 0.023202240743626 1 1 1 + 29 0.820072258933327 0.323284783089847 0.256526950210814 1 1 1 + 29 0.661963820228647 0.505978554792444 0.240752837525684 1 1 1 + 29 0.663782638046885 0.347064791051988 0.510774186737583 1 1 1 + 29 0.835313042729957 0.495646683258248 0.477854157136499 1 1 1 + 29 0.834428357488209 0.339544694691465 0.756505170040529 1 1 1 + 29 0.670315009355799 0.510474647627283 0.744920023882339 1 1 1 + 29 0.673100121276122 0.665194982434441 0.993594630974913 1 1 1 + 29 0.829450902204562 0.843718444144179 0.013852761190981 1 1 1 + 29 0.828433338031671 0.671644634222177 0.240960369497637 1 1 1 + 29 0.666149670193096 0.836456732898137 0.265642455214442 1 1 1 + 29 0.670960869408200 0.661722091454257 0.496394287179415 1 1 1 + 29 0.831259042079438 0.822888097103901 0.498103679510103 1 1 1 + 29 0.834959036902752 0.672984488625404 0.763151460933708 1 1 1 + 29 0.663536284830118 0.827563323063450 0.750916022046093 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000524595549088 -0.001671588147184 -0.003941807304127 1 1 1 + 29 0.156819799531940 0.168475360344621 -0.013780119495409 1 1 1 + 29 0.159407064691883 -0.012037219049539 0.243595746067149 1 1 1 + 29 0.005590080441354 0.167759875105412 0.260634188834218 1 1 1 + 29 -0.021268981017594 -0.000748092658942 0.481157517084799 1 1 1 + 29 0.165322808529437 0.154343107453365 0.504728032890521 1 1 1 + 29 0.175272600367921 -0.007630738483193 0.741397266523075 1 1 1 + 29 0.000377389194980 0.159343557668084 0.734577218150200 1 1 1 + 29 -0.005094030018150 0.317617451085601 0.018042849029752 1 1 1 + 29 0.152152148317294 0.484485715287462 0.020198124435109 1 1 1 + 29 0.167830318204954 0.335604046051989 0.284856931478879 1 1 1 + 29 0.006095391734115 0.510316575556639 0.265465790567350 1 1 1 + 29 -0.000599729807764 0.332702831609997 0.503344288561155 1 1 1 + 29 0.164605239126121 0.500928829532596 0.529776121407567 1 1 1 + 29 0.186190402677083 0.329472175437455 0.740368496087069 1 1 1 + 29 -0.007716290487780 0.490392620597160 0.765115434966497 1 1 1 + 29 -0.006062454546171 0.678497334620347 -0.001896107451005 1 1 1 + 29 0.164048183795329 0.829375215297550 -0.003709336223171 1 1 1 + 29 0.174603074456705 0.668241103303318 0.276752188025089 1 1 1 + 29 -0.000333327054424 0.823605026934824 0.265083966542658 1 1 1 + 29 -0.001422231177189 0.660243648593289 0.522787543867095 1 1 1 + 29 0.181102059693358 0.828848685473562 0.510239924094531 1 1 1 + 29 0.157736570524892 0.653426306949459 0.772339956939284 1 1 1 + 29 0.000439273225209 0.848729920331061 0.729522185104206 1 1 1 + 29 0.333928083672071 0.010473827025895 0.015545137692040 1 1 1 + 29 0.505419143771129 0.160107170338395 -0.026501194365077 1 1 1 + 29 0.504910216952898 0.002997009177817 0.242515412450336 1 1 1 + 29 0.326931127387820 0.163608329367813 0.270560647087558 1 1 1 + 29 0.345124367541359 0.008239885894074 0.494432510313533 1 1 1 + 29 0.511025769249478 0.176246323396888 0.496698966178831 1 1 1 + 29 0.514229487444170 -0.002282759623637 0.722208518801461 1 1 1 + 29 0.343504987443324 0.158640332271798 0.742086045676936 1 1 1 + 29 0.327900647654778 0.316399580659739 0.018831979673767 1 1 1 + 29 0.500900823373318 0.496369799542662 0.016392056452805 1 1 1 + 29 0.504830413927510 0.327484377944592 0.227163149694283 1 1 1 + 29 0.331234305148513 0.501726715353886 0.257749500065576 1 1 1 + 29 0.347496839217632 0.334881547945360 0.502165112361836 1 1 1 + 29 0.496050365390488 0.493966457044341 0.506794470601449 1 1 1 + 29 0.501613319569086 0.337137071190307 0.775170713414650 1 1 1 + 29 0.332401708344067 0.495420405827666 0.798201877113160 1 1 1 + 29 0.336370325154614 0.675046836481520 0.029355480330789 1 1 1 + 29 0.507356572365322 0.829499736011109 0.016507855743263 1 1 1 + 29 0.498221435939342 0.667025503246600 0.274605633589872 1 1 1 + 29 0.334352725494928 0.842541479703231 0.261159984274404 1 1 1 + 29 0.337143236241994 0.654712516020999 0.535764299270666 1 1 1 + 29 0.501980817322401 0.833299982481896 0.502359997257649 1 1 1 + 29 0.497605297035340 0.660882015732449 0.774185204379674 1 1 1 + 29 0.347896108965322 0.834553505832902 0.769273855143195 1 1 1 + 29 0.662697648883474 0.001678907020097 -0.018638570806874 1 1 1 + 29 0.838301389703698 0.157433796630691 -0.002517850557423 1 1 1 + 29 0.819812214420669 0.008796073496708 0.236139831309709 1 1 1 + 29 0.655154275574994 0.165029242416690 0.237116797968734 1 1 1 + 29 0.676261549125857 0.007575617147256 0.490002637118584 1 1 1 + 29 0.824731791134201 0.177185184309170 0.502264991754776 1 1 1 + 29 0.824456446973730 -0.005380560317123 0.741687546585455 1 1 1 + 29 0.678315738947133 0.179444547301950 0.750964733734449 1 1 1 + 29 0.679641822750434 0.336038868652200 -0.004605206613749 1 1 1 + 29 0.846774704727104 0.499309589285281 0.023202240743626 1 1 1 + 29 0.820072258933328 0.323284783089847 0.256526950210814 1 1 1 + 29 0.661963820228646 0.505978554792444 0.240752837525685 1 1 1 + 29 0.663782638046885 0.347064791051988 0.510774186737584 1 1 1 + 29 0.835313042729957 0.495646683258248 0.477854157136499 1 1 1 + 29 0.834428357488208 0.339544694691466 0.756505170040531 1 1 1 + 29 0.670315009355798 0.510474647627282 0.744920023882339 1 1 1 + 29 0.673100121276122 0.665194982434442 -0.006405369025087 1 1 1 + 29 0.829450902204562 0.843718444144178 0.013852761190981 1 1 1 + 29 0.828433338031671 0.671644634222177 0.240960369497637 1 1 1 + 29 0.666149670193094 0.836456732898137 0.265642455214442 1 1 1 + 29 0.670960869408201 0.661722091454258 0.496394287179415 1 1 1 + 29 0.831259042079438 0.822888097103900 0.498103679510102 1 1 1 + 29 0.834959036902752 0.672984488625404 0.763151460933708 1 1 1 + 29 0.663536284830117 0.827563323063449 0.750916022046092 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.078606322961234 0.109627879696752 -0.080125524231257 + 29 -0.580915837571428 0.563842407417611 -0.368226297686547 + 29 -0.118037323891797 -0.633365401595806 -0.515545875541914 + 29 0.408493721139663 0.340356431254559 0.198588287932859 + 29 -0.661651886889239 -0.177979401444347 -0.209902327716191 + 29 0.011370305043725 -0.188806281125121 -0.026484897166489 + 29 0.017288647071421 -0.407447820519495 -0.558522213452363 + 29 0.343059366145629 -0.113681418466164 -0.390651867150235 + 29 -0.017987204070290 -0.825851317291691 0.428319641176077 + 29 -0.589839412038817 -0.363572814282980 0.375735554625297 + 29 -0.103163219632657 0.132882911501269 0.681458813956557 + 29 0.021597560538006 0.312060536514833 0.084236846655160 + 29 0.073320344421544 -0.053160067442991 -0.237949108876165 + 29 -0.356682884021320 0.153266052768392 0.593978513532521 + 29 0.987986255832261 0.318165543029984 -0.399298337101130 + 29 -0.385485840283850 -0.287662068076109 0.163403235632266 + 29 -0.259503037361451 0.412656468054009 -0.294309142097664 + 29 -0.207440442553430 -0.228126955858501 -0.132694001026624 + 29 0.242927909338225 0.082187824914325 0.430564708275701 + 29 -0.174803479717014 -0.174823442392740 0.253992292450150 + 29 -0.071864778491635 -0.376014796591910 0.286689733828099 + 29 0.341546622774817 -0.123532303570217 -0.290536895514264 + 29 -0.617329240291354 -0.594766789567000 -0.012917310910312 + 29 -0.042369113170112 0.845242796166177 -0.680278257622772 + 29 0.209225234177493 0.493263361550966 0.592089929939941 + 29 0.150915922662134 -0.174649403529069 -0.783960638672642 + 29 0.166022400790167 0.034449110284534 -0.364516456732651 + 29 -0.290299339723212 -0.263784250336903 0.681548962798737 + 29 0.378044449361357 0.834567476851670 -0.301363576258821 + 29 0.107426619895281 0.163948382404977 -0.256883301840738 + 29 0.359470088748099 -0.407765452063541 -0.790631411864365 + 29 0.397063296420400 -0.329238836361236 -0.200055379083691 + 29 0.037805896008382 -0.413376401657578 0.260888289575790 + 29 -0.002266533059672 -0.572959071242132 0.188986257398534 + 29 0.202121959899012 -0.119479733904126 -0.831317508347608 + 29 -0.004087633745386 0.342718476524306 -0.003431027328796 + 29 0.370046176393791 0.132679477637508 -0.094864346680529 + 29 -0.416086590875543 -0.444189863558569 -0.100135124494819 + 29 0.052808983848553 -0.077410064841713 0.757658980406890 + 29 0.124333459221378 -0.339033446239882 0.667150138787823 + 29 0.256961207375713 0.456472046593756 0.615759946648267 + 29 0.134689106934913 -0.226896892918471 0.150628395586663 + 29 0.105541757641342 -0.005185187905314 0.541766157641981 + 29 -0.241572810797356 0.386116996827383 0.330226333291241 + 29 0.232989464339437 -0.425154979239823 0.350581481978601 + 29 0.108756927153110 0.273216682676619 -0.017272281826992 + 29 -0.207548731655793 -0.085923689886483 0.442647485191119 + 29 0.509453846401992 -0.123903875356056 0.239150597041317 + 29 -0.094431114874360 0.199775602279366 -0.405632024223965 + 29 0.245722578218214 -0.500656481972497 0.232704752612829 + 29 -0.782523530223188 0.198933008425714 -0.472372796118793 + 29 -0.778119874391377 -0.249260258150425 0.100427361740198 + 29 0.503625052994026 0.316012527415633 -0.282311381127493 + 29 -0.439257877475974 0.361934735732317 0.170440998538629 + 29 -0.410242345909682 -0.295688569729339 -0.195472022342964 + 29 0.679009890049847 0.651055836097886 0.156838119356835 + 29 0.496209158987928 -0.205885289366713 -0.204855961206976 + 29 0.526241396411476 0.126570712287863 0.392335339099821 + 29 -0.643035370393651 -0.333986187643339 0.336389100557179 + 29 -0.350365276771651 0.494965269088227 -0.493018391348703 + 29 0.062907656242326 0.400997617252816 0.328597034130854 + 29 0.171607295768016 -0.360163309855904 -0.812738377325480 + 29 -0.244374780448018 0.151426081723814 0.212845273855392 + 29 -0.103322140046270 0.606516009434481 -0.493168273841219 + 29 0.337579759621608 -0.094308989231325 -0.619617825948751 + 29 -0.047206868664422 0.398325234601990 0.593787794397261 + 29 -0.284900250800631 0.291752504628154 -0.463988992507340 + 29 0.066263966266899 0.228818788439747 0.592090222607159 + 29 0.292430973324147 -0.087644811067743 -0.383476771879960 + 29 0.120123390367892 -0.437553629925546 -0.197447382147852 + 29 -0.145426829925958 0.252615410073304 0.356979426475584 + 29 -0.143569202515627 0.038580438006107 0.181710119734264 + Velocity (bohr/fs) + 29 0.002943406513901 -0.000868448787380 -0.004618539614069 + 29 0.003266109709398 -0.011102506948797 0.001157959298554 + 29 0.001960963257705 0.002500953940348 0.002011964758887 + 29 -0.005866179128888 0.000403314951021 -0.002040346305377 + 29 -0.001868016071884 0.001395846636446 -0.000050083235541 + 29 0.002852041508731 -0.002759424322895 0.005325060344401 + 29 0.001269448894439 0.001992124190321 0.007063182139298 + 29 -0.006926367757878 -0.004745560350008 0.002966969611926 + 29 -0.002827523270880 0.003775254414879 0.001718810284372 + 29 0.003672123938330 -0.000432297850150 -0.001970336451478 + 29 -0.003802311058940 0.000441201738776 0.000896918282760 + 29 0.000547481072622 -0.001097645759306 0.003561744168331 + 29 -0.002539104388502 -0.001444586387403 -0.001266995671925 + 29 0.005510441507681 0.002600096990175 0.001117971834992 + 29 -0.003535747900990 -0.007665616230214 0.003355377065483 + 29 0.004715121173221 0.003231209913108 0.004111262871642 + 29 -0.000720210093953 -0.002126779516360 0.005240662835870 + 29 0.003713060670233 0.003973866589837 0.001087862421117 + 29 -0.000490670060900 0.000763300211964 0.000886761621445 + 29 0.005964677585902 -0.003214717389429 -0.000670206530405 + 29 0.001544836381521 0.001985813199543 0.003332119981638 + 29 -0.000811271637380 -0.002469850075268 0.009404204215576 + 29 0.007207891338126 -0.000172998533356 0.004366769761445 + 29 0.003091186528085 -0.003337961201833 0.004228128995370 + 29 -0.005094276942536 -0.004311277357968 -0.002005938089942 + 29 -0.003143323816268 0.002553345187996 0.003338592265373 + 29 -0.003990984633394 0.007136093852501 0.005959208649893 + 29 0.004317898701654 -0.001421720675612 -0.002810506333255 + 29 0.001444442762568 -0.003725894056992 0.000058596218625 + 29 -0.000983505297820 0.001188861681662 0.005067645524320 + 29 0.000121412251557 0.007828278482969 0.001916133541127 + 29 0.000091481003254 0.004053689564495 -0.003570662932466 + 29 0.000636552064606 0.000388938193009 -0.000472027040002 + 29 -0.001287834677847 0.007543848301281 -0.000423288864973 + 29 -0.002333881780088 -0.002500446020821 0.005896084854899 + 29 -0.000872187804802 -0.003476668645394 -0.001347979915876 + 29 0.002064591082407 -0.006525334516793 0.005308543798872 + 29 0.006453364662942 0.007573005012436 -0.000270523225194 + 29 -0.003200999042826 -0.001175849727273 0.000986353646617 + 29 -0.005770750988851 0.002845273876445 0.008687504549459 + 29 -0.006045469295764 -0.003797350888540 0.000281338953421 + 29 0.000635121761285 -0.000654585610232 -0.000795480743317 + 29 0.002157174168925 -0.000320758202591 0.002863082028484 + 29 0.002242310020245 -0.000855436350837 -0.005408491735349 + 29 -0.004784272090733 0.001695849645115 0.007603095573052 + 29 0.003915205908470 -0.007447250722192 0.003228224452822 + 29 0.006269971652942 0.001405270746861 0.001480779991581 + 29 -0.002469380221312 0.001419172875070 0.003801196623862 + 29 0.003404848359420 -0.002130842378256 0.001979252822740 + 29 0.001075193370633 0.001386071770935 -0.007882907786683 + 29 0.002621383612037 0.000857345441266 0.005608522170234 + 29 0.007342987448929 0.001291859887889 -0.005461477350567 + 29 -0.002630284810301 -0.001723063255988 0.001318626593825 + 29 0.001129878505497 0.003543140849249 -0.001071910855405 + 29 0.005386960293983 0.006046548011802 0.001302358596880 + 29 0.000353369807978 -0.004810332083089 -0.007009376679310 + 29 -0.000976507236805 0.008590633393243 -0.000159310595255 + 29 -0.003031328329904 -0.000804265361032 0.003350574584453 + 29 0.004116313572663 0.001023883213094 0.003115194490272 + 29 0.006140210821889 -0.004358029052684 0.005438570126450 + 29 0.003036699489946 0.000583723022502 -0.005304800116374 + 29 -0.003996569431276 0.001001440352930 0.001086714116863 + 29 -0.000696018875039 -0.003011892527025 -0.001350112527289 + 29 0.004726955226876 -0.003817220705386 0.008133420148138 + 29 -0.005355524446613 0.000589652585126 0.007992081759810 + 29 -0.003737030801918 0.001684011872586 -0.005763072992661 + 29 0.000859901987559 -0.006105131546905 0.001634797592690 + 29 0.003815095986711 -0.005629429094025 -0.002457731812794 + 29 -0.005771781070111 0.002791816670207 0.003520185920711 + 29 -0.008998574898727 0.003389184201806 0.002309986759024 + 29 0.005140631315577 -0.001071108955303 -0.003211930180957 + 29 -0.001596933512752 -0.010280663731660 -0.007343484234360 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459056E+06 + 29 0.1661754135E+03 -0.1678683587E+04 0.1899782707E+02 + 29 0.1662049637E+03 -0.1678747126E+04 0.1899821935E+02 + 29 0.1661763551E+03 -0.1678658074E+04 0.1899943327E+02 + 29 0.1661875330E+03 -0.1678388215E+04 0.1900252157E+02 + 29 0.1662117450E+03 -0.1678496968E+04 0.1900093000E+02 + 29 0.1662128531E+03 -0.1678252132E+04 0.1900298997E+02 + 29 0.1661838145E+03 -0.1678532482E+04 0.1900280489E+02 + 29 0.1661773022E+03 -0.1678922023E+04 0.1899381384E+02 + 29 0.1662422916E+03 -0.1678629802E+04 0.1899909838E+02 + 29 0.1661906104E+03 -0.1678970604E+04 0.1899566755E+02 + 29 0.1661899509E+03 -0.1678407446E+04 0.1900188253E+02 + 29 0.1662469908E+03 -0.1678516422E+04 0.1900058463E+02 + 29 0.1661685975E+03 -0.1678430393E+04 0.1900045168E+02 + 29 0.1662438880E+03 -0.1678263615E+04 0.1900279542E+02 + 29 0.1662302669E+03 -0.1678804035E+04 0.1899671106E+02 + 29 0.1662013104E+03 -0.1678424862E+04 0.1900165586E+02 + 29 0.1662277578E+03 -0.1678510934E+04 0.1900050759E+02 + 29 0.1661446924E+03 -0.1678561784E+04 0.1900222828E+02 + 29 0.1661949907E+03 -0.1678688313E+04 0.1899727427E+02 + 29 0.1661912032E+03 -0.1678701837E+04 0.1899642510E+02 + 29 0.1661965405E+03 -0.1678503372E+04 0.1899959508E+02 + 29 0.1662155764E+03 -0.1678871366E+04 0.1899603715E+02 + 29 0.1662092143E+03 -0.1678638398E+04 0.1900011963E+02 + 29 0.1661945457E+03 -0.1678533929E+04 0.1899961596E+02 + 29 0.1661784966E+03 -0.1678994902E+04 0.1899381555E+02 + 29 0.1662484882E+03 -0.1678180698E+04 0.1900411885E+02 + 29 0.1661986697E+03 -0.1678347139E+04 0.1899925403E+02 + 29 0.1662608293E+03 -0.1678585624E+04 0.1899897564E+02 + 29 0.1662718095E+03 -0.1678052221E+04 0.1900638172E+02 + 29 0.1661754905E+03 -0.1678552222E+04 0.1899722720E+02 + 29 0.1662406478E+03 -0.1678326061E+04 0.1900137510E+02 + 29 0.1661813842E+03 -0.1678368336E+04 0.1900172437E+02 + 29 0.1661636586E+03 -0.1678519535E+04 0.1900134071E+02 + 29 0.1662663235E+03 -0.1678171057E+04 0.1900604521E+02 + 29 0.1662075644E+03 -0.1678552050E+04 0.1899705941E+02 + 29 0.1661625831E+03 -0.1678689296E+04 0.1899699390E+02 + 29 0.1662480578E+03 -0.1678581825E+04 0.1899808039E+02 + 29 0.1662348588E+03 -0.1678560564E+04 0.1900066686E+02 + 29 0.1661860703E+03 -0.1678549510E+04 0.1899652366E+02 + 29 0.1662094751E+03 -0.1678467223E+04 0.1900053841E+02 + 29 0.1661897747E+03 -0.1678445004E+04 0.1900279352E+02 + 29 0.1661789084E+03 -0.1678585359E+04 0.1899815611E+02 + 29 0.1661941647E+03 -0.1678488510E+04 0.1899867636E+02 + 29 0.1662262044E+03 -0.1678376388E+04 0.1900158954E+02 + 29 0.1661911181E+03 -0.1678686051E+04 0.1899804278E+02 + 29 0.1662039999E+03 -0.1678468825E+04 0.1900030920E+02 + 29 0.1662042176E+03 -0.1678370425E+04 0.1900167706E+02 + 29 0.1661500424E+03 -0.1678878109E+04 0.1899548211E+02 + 29 0.1662118228E+03 -0.1678124837E+04 0.1900329510E+02 + 29 0.1662263075E+03 -0.1678398755E+04 0.1899951813E+02 + 29 0.1662919741E+03 -0.1678330560E+04 0.1899995251E+02 + 29 0.1662676351E+03 -0.1678110756E+04 0.1900320472E+02 + 29 0.1662536363E+03 -0.1678325999E+04 0.1899962943E+02 + 29 0.1662301036E+03 -0.1678274102E+04 0.1900121686E+02 + 29 0.1661794709E+03 -0.1678381975E+04 0.1900047809E+02 + 29 0.1662361282E+03 -0.1678099636E+04 0.1900268332E+02 + 29 0.1662056503E+03 -0.1678294827E+04 0.1900076212E+02 + 29 0.1661737887E+03 -0.1678443921E+04 0.1899971915E+02 + 29 0.1662281189E+03 -0.1678569954E+04 0.1899877797E+02 + 29 0.1661802815E+03 -0.1678309753E+04 0.1900244338E+02 + 29 0.1662073330E+03 -0.1678407841E+04 0.1899947261E+02 + 29 0.1661999978E+03 -0.1678618846E+04 0.1899676712E+02 + 29 0.1662165435E+03 -0.1678196887E+04 0.1900494242E+02 + 29 0.1661924517E+03 -0.1678702907E+04 0.1899684278E+02 + 29 0.1662273971E+03 -0.1678319554E+04 0.1900035497E+02 + 29 0.1661991939E+03 -0.1678553741E+04 0.1899751201E+02 + 29 0.1662279654E+03 -0.1678026076E+04 0.1900534082E+02 + 29 0.1662047678E+03 -0.1678324176E+04 0.1899976915E+02 + 29 0.1661931164E+03 -0.1678367965E+04 0.1899990906E+02 + 29 0.1662093675E+03 -0.1678129055E+04 0.1900389880E+02 + 29 0.1662218581E+03 -0.1678630549E+04 0.1899829774E+02 + 29 0.1661676610E+03 -0.1678427396E+04 0.1899913613E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7600000000E+02, Etot,Ep,Ek (eV) = -0.3576751363E+06 -0.3576790504E+06 0.3914115464E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7600000000E+02 0.42057E+03 0.30000E+03 0.27173E+03 0.10000E+03 0.20652E+05 + TOTAL MOMENTUM + 0.16082E+01 -0.14817E+01 0.67236E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.8835099774E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726292E+03 -0.123502E+01 0.100225E+00 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.123504E+01 0.726208E+03 -0.298503E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.100261E+00 -0.298513E+00 0.727656E+03 + Pressure Internal(Hartree/bohr^3) + -0.4627132218E-02 0.7868267194E-05 -0.6386368626E-06 + 0.7868267194E-05 -0.4626592996E-02 0.1901764472E-05 + -0.6386368626E-06 0.1901764472E-05 -0.4635817080E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999626016741892 0.998283369843983 0.995705833765687 1 1 1 + 29 0.156990374332921 0.167905383720118 0.986312294268488 1 1 1 + 29 0.159507864866734 0.988094712526038 0.243755013395894 1 1 1 + 29 0.005288151843996 0.167778058753592 0.260476073469357 1 1 1 + 29 0.978640406092165 0.999324315196506 0.481155887254349 1 1 1 + 29 0.165468134010900 0.154203743799603 0.505135539896161 1 1 1 + 29 0.175337199556690 0.992473672804264 0.741943271820439 1 1 1 + 29 0.000021866523247 0.159102410340766 0.734808209483222 1 1 1 + 29 0.994761940747594 0.317815695131823 0.018169803820692 1 1 1 + 29 0.152343485202217 0.484466216250622 0.020043506117254 1 1 1 + 29 0.167637186824209 0.335625611127982 0.284918379330035 1 1 1 + 29 0.006123152901653 0.510258433825665 0.265737288883871 1 1 1 + 29 0.999270307277396 0.332629554103674 0.503249890396845 1 1 1 + 29 0.164888669177218 0.501060318599943 0.529855391125447 1 1 1 + 29 0.186003236310855 0.329079137802229 0.740629281178414 1 1 1 + 29 0.992526793219298 0.490559366810611 0.765428127411437 1 1 1 + 29 0.993902640602430 0.678386021834362 0.998507752719915 1 1 1 + 29 0.164238935488464 0.829579408155816 0.996375248042070 1 1 1 + 29 0.174576361128971 0.668279444112044 0.276815489080732 1 1 1 + 29 0.999971990204658 0.823442353471252 0.265030050675536 1 1 1 + 29 0.998657031041891 0.660347518470524 0.523039359717467 1 1 1 + 29 0.181058312051585 0.828723628969275 0.510962147950707 1 1 1 + 29 0.158108362682367 0.653421643323537 0.772674037282857 1 1 1 + 29 0.000597166517865 0.848553835187942 0.729852658437122 1 1 1 + 29 0.333666901293170 0.010250579224973 0.015385528896227 1 1 1 + 29 0.505257833835002 0.160238567390557 0.973762339236786 1 1 1 + 29 0.504705585365181 0.003360586180275 0.242974958719335 1 1 1 + 29 0.327153294421195 0.163537689490731 0.270338571902089 1 1 1 + 29 0.345195367386301 0.008044097465195 0.494440150366989 1 1 1 + 29 0.510974876725271 0.176305789147967 0.497089202694693 1 1 1 + 29 0.514233165346565 0.998119197118778 0.722363341026891 1 1 1 + 29 0.343506876661400 0.158849301309800 0.741815079340591 1 1 1 + 29 0.327932836640855 0.316422298535075 0.018793147126470 1 1 1 + 29 0.500835181849920 0.496758409647153 0.016357704807978 1 1 1 + 29 0.504710013742722 0.327357733254709 0.227622761735412 1 1 1 + 29 0.331189867174699 0.501547070235433 0.257646450431893 1 1 1 + 29 0.347599511826668 0.334547941218903 0.502572073047145 1 1 1 + 29 0.496382283385231 0.494355653780523 0.506774832209798 1 1 1 + 29 0.501449754776367 0.337077664082272 0.775238202011267 1 1 1 + 29 0.332106630689327 0.495567834948607 0.798859253299104 1 1 1 + 29 0.336060314781365 0.674850047171856 0.029370540954794 1 1 1 + 29 0.507388011396720 0.829467949020362 0.016445443121797 1 1 1 + 29 0.498330677084453 0.667009186343989 0.274818906402014 1 1 1 + 29 0.334468732787194 0.842495168958398 0.260742913041738 1 1 1 + 29 0.336897692697206 0.654801946155538 0.536342064559091 1 1 1 + 29 0.502179665304175 0.832918391831402 0.502607053983004 1 1 1 + 29 0.497926407856161 0.660954260756416 0.774293805822236 1 1 1 + 29 0.347766653016833 0.834626725036713 0.769562041539699 1 1 1 + 29 0.662871897337802 0.001568874740451 0.981517042764036 1 1 1 + 29 0.838354488881019 0.157507961050597 0.996876871624376 1 1 1 + 29 0.819951328171464 0.008838393158286 0.236573689706937 1 1 1 + 29 0.655534078932815 0.165096846861942 0.236698083509573 1 1 1 + 29 0.676123930550279 0.007485562291030 0.490106437196185 1 1 1 + 29 0.824792465052828 0.177363294145395 0.502181231699522 1 1 1 + 29 0.824733955893389 0.994929775684445 0.741789192313082 1 1 1 + 29 0.678329009694939 0.179194753638711 0.750427053702824 1 1 1 + 29 0.679588570138126 0.336478281581908 0.995384757590809 1 1 1 + 29 0.846616481801001 0.499267701125508 0.023454360493665 1 1 1 + 29 0.820286613571419 0.323339317422477 0.256761655912280 1 1 1 + 29 0.662279313507216 0.505752911568061 0.241173915398926 1 1 1 + 29 0.663937017750850 0.347091748631644 0.510365062310482 1 1 1 + 29 0.835108087385794 0.495700256321507 0.477945781958667 1 1 1 + 29 0.834394580253398 0.339390081919737 0.756399690262180 1 1 1 + 29 0.670556724594861 0.510275796770691 0.745547189651829 1 1 1 + 29 0.672824722819276 0.665225703593660 0.994212313484976 1 1 1 + 29 0.829260707960225 0.843801516157751 0.013405810954928 1 1 1 + 29 0.828479169129733 0.671331338976273 0.241090252863069 1 1 1 + 29 0.666343711242017 0.836168130064626 0.265448295881276 1 1 1 + 29 0.670664564547367 0.661865038439354 0.496667510040377 1 1 1 + 29 0.830799430483682 0.823063944745988 0.498282403436274 1 1 1 + 29 0.835222136722919 0.672928115224989 0.762902089414807 1 1 1 + 29 0.663455872039441 0.827038916878380 0.750352530714401 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000373983258108 -0.001716630156016 -0.004294166234313 1 1 1 + 29 0.156990374332921 0.167905383720118 -0.013687705731512 1 1 1 + 29 0.159507864866733 -0.011905287473962 0.243755013395894 1 1 1 + 29 0.005288151843995 0.167778058753592 0.260476073469357 1 1 1 + 29 -0.021359593907836 -0.000675684803495 0.481155887254349 1 1 1 + 29 0.165468134010899 0.154203743799602 0.505135539896161 1 1 1 + 29 0.175337199556690 -0.007526327195735 0.741943271820439 1 1 1 + 29 0.000021866523248 0.159102410340766 0.734808209483223 1 1 1 + 29 -0.005238059252406 0.317815695131822 0.018169803820692 1 1 1 + 29 0.152343485202218 0.484466216250622 0.020043506117254 1 1 1 + 29 0.167637186824209 0.335625611127982 0.284918379330035 1 1 1 + 29 0.006123152901653 0.510258433825666 0.265737288883871 1 1 1 + 29 -0.000729692722604 0.332629554103675 0.503249890396844 1 1 1 + 29 0.164888669177218 0.501060318599944 0.529855391125448 1 1 1 + 29 0.186003236310855 0.329079137802230 0.740629281178414 1 1 1 + 29 -0.007473206780702 0.490559366810611 0.765428127411437 1 1 1 + 29 -0.006097359397568 0.678386021834361 -0.001492247280084 1 1 1 + 29 0.164238935488465 0.829579408155817 -0.003624751957930 1 1 1 + 29 0.174576361128970 0.668279444112044 0.276815489080732 1 1 1 + 29 -0.000028009795343 0.823442353471253 0.265030050675536 1 1 1 + 29 -0.001342968958108 0.660347518470526 0.523039359717466 1 1 1 + 29 0.181058312051585 0.828723628969275 0.510962147950706 1 1 1 + 29 0.158108362682366 0.653421643323536 0.772674037282856 1 1 1 + 29 0.000597166517864 0.848553835187943 0.729852658437122 1 1 1 + 29 0.333666901293170 0.010250579224973 0.015385528896227 1 1 1 + 29 0.505257833835002 0.160238567390556 -0.026237660763213 1 1 1 + 29 0.504705585365181 0.003360586180274 0.242974958719336 1 1 1 + 29 0.327153294421195 0.163537689490730 0.270338571902089 1 1 1 + 29 0.345195367386301 0.008044097465196 0.494440150366988 1 1 1 + 29 0.510974876725271 0.176305789147966 0.497089202694694 1 1 1 + 29 0.514233165346565 -0.001880802881222 0.722363341026891 1 1 1 + 29 0.343506876661399 0.158849301309800 0.741815079340592 1 1 1 + 29 0.327932836640854 0.316422298535075 0.018793147126469 1 1 1 + 29 0.500835181849921 0.496758409647154 0.016357704807978 1 1 1 + 29 0.504710013742722 0.327357733254709 0.227622761735412 1 1 1 + 29 0.331189867174699 0.501547070235434 0.257646450431892 1 1 1 + 29 0.347599511826668 0.334547941218902 0.502572073047144 1 1 1 + 29 0.496382283385232 0.494355653780523 0.506774832209798 1 1 1 + 29 0.501449754776367 0.337077664082272 0.775238202011266 1 1 1 + 29 0.332106630689327 0.495567834948606 0.798859253299103 1 1 1 + 29 0.336060314781365 0.674850047171856 0.029370540954793 1 1 1 + 29 0.507388011396719 0.829467949020361 0.016445443121797 1 1 1 + 29 0.498330677084453 0.667009186343989 0.274818906402014 1 1 1 + 29 0.334468732787193 0.842495168958398 0.260742913041738 1 1 1 + 29 0.336897692697205 0.654801946155537 0.536342064559091 1 1 1 + 29 0.502179665304175 0.832918391831402 0.502607053983004 1 1 1 + 29 0.497926407856161 0.660954260756417 0.774293805822235 1 1 1 + 29 0.347766653016833 0.834626725036713 0.769562041539698 1 1 1 + 29 0.662871897337801 0.001568874740451 -0.018482957235964 1 1 1 + 29 0.838354488881020 0.157507961050597 -0.003123128375624 1 1 1 + 29 0.819951328171465 0.008838393158286 0.236573689706938 1 1 1 + 29 0.655534078932815 0.165096846861942 0.236698083509573 1 1 1 + 29 0.676123930550280 0.007485562291030 0.490106437196185 1 1 1 + 29 0.824792465052828 0.177363294145394 0.502181231699522 1 1 1 + 29 0.824733955893389 -0.005070224315555 0.741789192313082 1 1 1 + 29 0.678329009694939 0.179194753638711 0.750427053702822 1 1 1 + 29 0.679588570138126 0.336478281581908 -0.004615242409191 1 1 1 + 29 0.846616481801001 0.499267701125508 0.023454360493664 1 1 1 + 29 0.820286613571420 0.323339317422478 0.256761655912280 1 1 1 + 29 0.662279313507216 0.505752911568061 0.241173915398927 1 1 1 + 29 0.663937017750851 0.347091748631644 0.510365062310483 1 1 1 + 29 0.835108087385794 0.495700256321507 0.477945781958667 1 1 1 + 29 0.834394580253398 0.339390081919738 0.756399690262182 1 1 1 + 29 0.670556724594860 0.510275796770691 0.745547189651828 1 1 1 + 29 0.672824722819275 0.665225703593661 -0.005787686515024 1 1 1 + 29 0.829260707960225 0.843801516157750 0.013405810954928 1 1 1 + 29 0.828479169129733 0.671331338976273 0.241090252863069 1 1 1 + 29 0.666343711242016 0.836168130064626 0.265448295881276 1 1 1 + 29 0.670664564547368 0.661865038439354 0.496667510040377 1 1 1 + 29 0.830799430483682 0.823063944745988 0.498282403436274 1 1 1 + 29 0.835222136722918 0.672928115224988 0.762902089414807 1 1 1 + 29 0.663455872039440 0.827038916878379 0.750352530714401 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.057897915335555 0.115038248397640 -0.109064079334676 + 29 -0.557097107895497 0.512223701612082 -0.373745343286073 + 29 -0.105883404297376 -0.626388632581749 -0.523853645508840 + 29 0.378718509269939 0.348093232835710 0.190922157726637 + 29 -0.675036484115534 -0.157407522070812 -0.212650323003578 + 29 0.031189349273946 -0.193864014453494 0.006062614145490 + 29 0.020286838226323 -0.400980740147624 -0.529533006473173 + 29 0.304347274823919 -0.136657595046413 -0.373662704939084 + 29 -0.046425354189268 -0.805703734403711 0.432885572024094 + 29 -0.565006754386266 -0.356359075716985 0.345708599819168 + 29 -0.125656836295226 0.147495093723922 0.676709594811715 + 29 0.016871090722700 0.305550802453542 0.090361444166437 + 29 0.056751025310439 -0.066179790957304 -0.258987775438119 + 29 -0.336184089809869 0.181210557240254 0.584389847334777 + 29 0.985276997308559 0.283335073580334 -0.389050060184706 + 29 -0.365687335146597 -0.266220921004696 0.173351976065103 + 29 -0.271800622995918 0.403564540612434 -0.272650381641105 + 29 -0.191092207492466 -0.210482775329511 -0.139100526912512 + 29 0.234195274575818 0.086461140941947 0.422500475248059 + 29 -0.137905912049465 -0.190642771861255 0.234038907995136 + 29 -0.073780159932530 -0.368534387162747 0.294843963443470 + 29 0.327591657858698 -0.132656577037830 -0.254367747648552 + 29 -0.582819258467472 -0.607106240478901 -0.016913819231362 + 29 -0.018661663006871 0.829117231853560 -0.659005278328714 + 29 0.179485048154552 0.479919122806634 0.586897672354738 + 29 0.135701782376662 -0.155783384946466 -0.778067372331323 + 29 0.135945232547599 0.069152159549848 -0.334813297040663 + 29 -0.266807837976293 -0.268729440898380 0.665566597464426 + 29 0.387865295035726 0.832007263566030 -0.309686342064343 + 29 0.085171226795701 0.166253791005829 -0.226122716360369 + 29 0.352698101306886 -0.360693613716160 -0.790905523042819 + 29 0.392127674288935 -0.302679012254007 -0.227003684943359 + 29 0.048761151353021 -0.406500847314224 0.252106698152023 + 29 -0.017621846285137 -0.536745075196327 0.159195820384457 + 29 0.189638763769388 -0.140949501182628 -0.804697585162146 + 29 -0.013471734523840 0.335959635210826 -0.028636079006716 + 29 0.378816204961783 0.085199618746614 -0.068674763975464 + 29 -0.384878537571275 -0.409240497353260 -0.110385723295648 + 29 0.033470471061952 -0.098307306690337 0.757746575629831 + 29 0.100061676091712 -0.317809113297969 0.697636576781545 + 29 0.228527672100875 0.440276480766437 0.612449366653305 + 29 0.138889269576963 -0.239958712320834 0.138425332396460 + 29 0.129282545626121 -0.001116991860143 0.562724815526952 + 29 -0.231345429577616 0.385188221609502 0.294426353706265 + 29 0.203027599504290 -0.413557146197487 0.368831034543666 + 29 0.139646132594423 0.233484395361180 -0.014803106948316 + 29 -0.168803985894224 -0.075335227935168 0.454593511202658 + 29 0.482241976985743 -0.117801482722627 0.248326431170163 + 29 -0.071144266853704 0.196608912533578 -0.394365042759273 + 29 0.258610726381326 -0.497688330284634 0.190687908992432 + 29 -0.773838651667632 0.203553577937028 -0.434105732476043 + 29 -0.748803144670950 -0.246629651150757 0.079006966449183 + 29 0.493877920867605 0.307230072142770 -0.272819277092230 + 29 -0.430243324470109 0.390172965939399 0.172642143793031 + 29 -0.379174186935513 -0.252556109087842 -0.182784609800473 + 29 0.694408948472883 0.621450559322531 0.118041133352087 + 29 0.499441506410126 -0.164381580234519 -0.202392089756554 + 29 0.506962639998396 0.118923496136439 0.412486347602321 + 29 -0.633762433171048 -0.332494119280915 0.365724146860382 + 29 -0.307035413755300 0.478185874853235 -0.472126868751755 + 29 0.086335008710238 0.405039250499288 0.298795360840918 + 29 0.146154545291120 -0.368595390579317 -0.828554943164300 + 29 -0.256075834666543 0.131497977946665 0.204538708839618 + 29 -0.094229082383412 0.584898784513392 -0.466193297682756 + 29 0.303119385410610 -0.096702602938704 -0.597916322468331 + 29 -0.070998424832005 0.416049230002138 0.566048766605160 + 29 -0.288860100477902 0.249076291927571 -0.469812110400226 + 29 0.089435888989203 0.198090357754890 0.594972479205729 + 29 0.263507623779200 -0.050952875490466 -0.376478129786461 + 29 0.061608243712549 -0.428206073306404 -0.182838720221965 + 29 -0.116012347097110 0.257295336773290 0.326576411425030 + 29 -0.155808539206342 -0.028624579596751 0.132369107234256 + Velocity (bohr/fs) + 29 0.003252035777062 -0.000987257441549 -0.005042111567293 + 29 0.003757035222600 -0.012351102021034 0.001382950392677 + 29 0.002186590182287 0.002935309563530 0.002365300372035 + 29 -0.006558797777631 0.000339188640002 -0.002298661568364 + 29 -0.001849698316553 0.001582936398387 0.000008602450072 + 29 0.003124782038925 -0.002971918528585 0.005849326726631 + 29 0.001388042361132 0.002308760355931 0.007918230297714 + 29 -0.007701714369812 -0.005172362489903 0.003372380827675 + 29 -0.003094575542813 0.004390283159442 0.001757441760553 + 29 0.004205321450847 -0.000366270670077 -0.002271750328665 + 29 -0.004140030435838 0.000442192062424 0.000780321396927 + 29 0.000595277142759 -0.001298019339915 0.003884077464663 + 29 -0.002807194316860 -0.001568017262562 -0.001316222274145 + 29 0.006154044649988 0.002804249348413 0.001050067798373 + 29 -0.004178756592263 -0.008506409040590 0.003802420587006 + 29 0.005289656087444 0.003630817106470 0.004462978509331 + 29 -0.000710748097698 -0.002457767786808 0.005838914130378 + 29 0.004136451453137 0.004428814870510 0.001235238394724 + 29 -0.000610494283757 0.000812629581578 0.000845180835132 + 29 0.006595531518685 -0.003474362595899 -0.000809244468822 + 29 0.001717955373953 0.002292218819728 0.003570741230568 + 29 -0.000991370200954 -0.002673035533652 0.010406645445582 + 29 0.008093971284230 -0.000009067638927 0.004798658822658 + 29 0.003402922256128 -0.003916631121847 0.004843500760686 + 29 -0.005651376897398 -0.004879694793417 -0.002379689677237 + 29 -0.003494109837557 0.002852980223010 0.003900419727679 + 29 -0.004427045838909 0.007818952495714 0.006647707665643 + 29 0.004824351335094 -0.001480737314078 -0.003288306115866 + 29 0.001470560857515 -0.004341361549067 0.000156284874596 + 29 -0.001108749391699 0.001255531861183 0.005636328958084 + 29 0.000026125292503 0.008710116601605 0.002341672880523 + 29 -0.000018326224707 0.004545540430228 -0.003855877733452 + 29 0.000685827944635 0.000550384516397 -0.000595424716336 + 29 -0.001410889297644 0.008449199745990 -0.000517114483763 + 29 -0.002621265617456 -0.002705987966365 0.006719362186718 + 29 -0.000954911243280 -0.003919079971393 -0.001475088573995 + 29 0.002153971891070 -0.007196792562112 0.005852730474446 + 29 0.007205524009208 0.008442644962634 -0.000265320714412 + 29 -0.003527282263715 -0.001264493917394 0.000854848547278 + 29 -0.006369334328060 0.003222601188391 0.009332419533201 + 29 -0.006710231389244 -0.004303965371254 0.000124048734416 + 29 0.000656115349943 -0.000648399013371 -0.000916836944388 + 29 0.002332971341740 -0.000351204204081 0.002977098989967 + 29 0.002532944167772 -0.001055232096393 -0.006031851298439 + 29 -0.005318149089620 0.001988044986245 0.008238992235396 + 29 0.004261027991663 -0.008252405033230 0.003549015505512 + 29 0.006940283738554 0.001567079339043 0.001490691299278 + 29 -0.002860306953536 0.001594448084986 0.004099883068944 + 29 0.003763016246894 -0.002399049433673 0.002293360387514 + 29 0.001104534173087 0.001671969675322 -0.008718165644868 + 29 0.003112161272305 0.000880690609262 0.006293870230515 + 29 0.008291464488153 0.001492925096691 -0.006023024463080 + 29 -0.003037834051662 -0.001985497327771 0.001531226420729 + 29 0.001371312394544 0.003776747141463 -0.001228453389876 + 29 0.006033006854727 0.006720859458033 0.001486749391788 + 29 0.000181277870015 -0.005472638366608 -0.007736788249667 + 29 -0.001221913364836 0.009487165669558 -0.000113618700728 + 29 -0.003483502376762 -0.000919926330327 0.003557400714114 + 29 0.004711338211371 0.001224391265270 0.003314438691040 + 29 0.006840115849979 -0.004931017619158 0.006116112470674 + 29 0.003311459383698 0.000519559201194 -0.005918423089961 + 29 -0.004435554034774 0.001209123728771 0.001440065991575 + 29 -0.000688832054200 -0.003349258803930 -0.001545065322209 + 29 0.005219336902507 -0.004370122652355 0.009073852032697 + 29 -0.005976114550464 0.000676109426210 0.008957531035478 + 29 -0.004085006641797 0.001726284735603 -0.006501674245585 + 29 0.001030407376224 -0.006784060913081 0.001935326845169 + 29 0.004165070149512 -0.006244655689169 -0.002876918130788 + 29 -0.006420357369280 0.003085924027307 0.003979087417626 + 29 -0.009906663045452 0.003851185813881 0.002593305106112 + 29 0.005683115905548 -0.001252677966046 -0.003629164109337 + 29 -0.001708182540356 -0.011288387427067 -0.008109495748529 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459049E+06 + 29 0.1661773825E+03 -0.1678681365E+04 0.1899788641E+02 + 29 0.1662024663E+03 -0.1678774226E+04 0.1899832091E+02 + 29 0.1661752738E+03 -0.1678645537E+04 0.1899928546E+02 + 29 0.1661857167E+03 -0.1678378236E+04 0.1900248573E+02 + 29 0.1662105959E+03 -0.1678506124E+04 0.1900100735E+02 + 29 0.1662087420E+03 -0.1678271788E+04 0.1900297752E+02 + 29 0.1661858366E+03 -0.1678517247E+04 0.1900284553E+02 + 29 0.1661771308E+03 -0.1678901950E+04 0.1899386427E+02 + 29 0.1662385322E+03 -0.1678629341E+04 0.1899905509E+02 + 29 0.1661913251E+03 -0.1678945624E+04 0.1899584201E+02 + 29 0.1661879932E+03 -0.1678428497E+04 0.1900191424E+02 + 29 0.1662451197E+03 -0.1678526025E+04 0.1900053630E+02 + 29 0.1661678406E+03 -0.1678431017E+04 0.1900041205E+02 + 29 0.1662414543E+03 -0.1678271983E+04 0.1900280698E+02 + 29 0.1662277028E+03 -0.1678826027E+04 0.1899679181E+02 + 29 0.1661974011E+03 -0.1678438462E+04 0.1900162398E+02 + 29 0.1662252903E+03 -0.1678523629E+04 0.1900054262E+02 + 29 0.1661462655E+03 -0.1678559189E+04 0.1900227423E+02 + 29 0.1661954106E+03 -0.1678689968E+04 0.1899736341E+02 + 29 0.1661884429E+03 -0.1678727292E+04 0.1899645574E+02 + 29 0.1661956873E+03 -0.1678499716E+04 0.1899959471E+02 + 29 0.1662133123E+03 -0.1678880330E+04 0.1899603963E+02 + 29 0.1662096527E+03 -0.1678609230E+04 0.1900022679E+02 + 29 0.1661933006E+03 -0.1678556078E+04 0.1899971444E+02 + 29 0.1661791950E+03 -0.1678979125E+04 0.1899395827E+02 + 29 0.1662454577E+03 -0.1678185674E+04 0.1900400383E+02 + 29 0.1661945368E+03 -0.1678346752E+04 0.1899903719E+02 + 29 0.1662587704E+03 -0.1678587208E+04 0.1899901885E+02 + 29 0.1662697310E+03 -0.1678056094E+04 0.1900631679E+02 + 29 0.1661775057E+03 -0.1678531086E+04 0.1899733275E+02 + 29 0.1662362437E+03 -0.1678310733E+04 0.1900114987E+02 + 29 0.1661850049E+03 -0.1678357917E+04 0.1900186066E+02 + 29 0.1661642296E+03 -0.1678509884E+04 0.1900135643E+02 + 29 0.1662616705E+03 -0.1678163798E+04 0.1900587855E+02 + 29 0.1662033502E+03 -0.1678546709E+04 0.1899696264E+02 + 29 0.1661610327E+03 -0.1678702133E+04 0.1899700873E+02 + 29 0.1662447509E+03 -0.1678596868E+04 0.1899816096E+02 + 29 0.1662287087E+03 -0.1678551454E+04 0.1900036672E+02 + 29 0.1661847862E+03 -0.1678559565E+04 0.1899647764E+02 + 29 0.1662117011E+03 -0.1678469168E+04 0.1900065123E+02 + 29 0.1661895592E+03 -0.1678439634E+04 0.1900283980E+02 + 29 0.1661774190E+03 -0.1678595598E+04 0.1899810159E+02 + 29 0.1661943875E+03 -0.1678472382E+04 0.1899863160E+02 + 29 0.1662226315E+03 -0.1678370392E+04 0.1900145692E+02 + 29 0.1661912328E+03 -0.1678695660E+04 0.1899818938E+02 + 29 0.1662024546E+03 -0.1678474491E+04 0.1900023007E+02 + 29 0.1662046492E+03 -0.1678342132E+04 0.1900157681E+02 + 29 0.1661498134E+03 -0.1678886255E+04 0.1899560585E+02 + 29 0.1662075072E+03 -0.1678127947E+04 0.1900322536E+02 + 29 0.1662248277E+03 -0.1678388395E+04 0.1899948236E+02 + 29 0.1662884158E+03 -0.1678334474E+04 0.1899995446E+02 + 29 0.1662634880E+03 -0.1678124410E+04 0.1900313082E+02 + 29 0.1662511923E+03 -0.1678339882E+04 0.1899960654E+02 + 29 0.1662349321E+03 -0.1678263393E+04 0.1900131228E+02 + 29 0.1661802158E+03 -0.1678384270E+04 0.1900054899E+02 + 29 0.1662344345E+03 -0.1678134137E+04 0.1900282208E+02 + 29 0.1662016009E+03 -0.1678299531E+04 0.1900070244E+02 + 29 0.1661757926E+03 -0.1678431059E+04 0.1899977337E+02 + 29 0.1662313719E+03 -0.1678551505E+04 0.1899884993E+02 + 29 0.1661806077E+03 -0.1678288171E+04 0.1900242675E+02 + 29 0.1662078113E+03 -0.1678414609E+04 0.1899954333E+02 + 29 0.1662012168E+03 -0.1678619010E+04 0.1899679473E+02 + 29 0.1662151529E+03 -0.1678200847E+04 0.1900491790E+02 + 29 0.1661891607E+03 -0.1678693263E+04 0.1899673557E+02 + 29 0.1662250155E+03 -0.1678309692E+04 0.1900027306E+02 + 29 0.1661960777E+03 -0.1678567405E+04 0.1899749330E+02 + 29 0.1662265042E+03 -0.1678023306E+04 0.1900526689E+02 + 29 0.1662041136E+03 -0.1678319962E+04 0.1899974894E+02 + 29 0.1661951573E+03 -0.1678350526E+04 0.1900009010E+02 + 29 0.1662065131E+03 -0.1678144524E+04 0.1900385760E+02 + 29 0.1662190546E+03 -0.1678622116E+04 0.1899818263E+02 + 29 0.1661676499E+03 -0.1678427221E+04 0.1899918468E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7700000000E+02, Etot,Ep,Ek (eV) = -0.3576743718E+06 -0.3576791420E+06 0.4770177193E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7700000000E+02 0.51255E+03 0.30000E+03 0.27486E+03 0.10000E+03 0.21164E+05 + TOTAL MOMENTUM + 0.17572E+01 -0.16180E+01 0.73445E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7961014331E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726504E+03 -0.117143E+01 0.654867E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.117143E+01 0.726365E+03 -0.280523E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.655095E-01 -0.280568E+00 0.727865E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628476882E-02 0.7463063253E-05 -0.4172814676E-06 + 0.7463063253E-05 -0.4627592081E-02 0.1787322659E-05 + -0.4172814676E-06 0.1787322659E-05 -0.4637152511E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999791826382908 0.998232352052602 0.995322299185087 1 1 1 + 29 0.157185357731543 0.167273602482261 0.986421721381399 1 1 1 + 29 0.159619819143984 0.988248385533796 0.243940960402771 1 1 1 + 29 0.004951911735156 0.167792878040231 0.260298700396670 1 1 1 + 29 0.978551043989801 0.999405926493288 0.481158772607828 1 1 1 + 29 0.165626848717678 0.154053940830668 0.505581739025966 1 1 1 + 29 0.175407656399192 0.992593903083634 0.742552928038142 1 1 1 + 29 0.999628015108213 0.158840288625481 0.735069415344542 1 1 1 + 29 0.994604868875009 0.318044624085700 0.018299346723211 1 1 1 + 29 0.152561324608502 0.484450077280686 0.019866563678732 1 1 1 + 29 0.167427494706435 0.335647071183413 0.284970818973168 1 1 1 + 29 0.006153311989763 0.510190278733522 0.266032669614648 1 1 1 + 29 0.999127131177134 0.332550264084412 0.503152186617879 1 1 1 + 29 0.165204025496021 0.501201682003309 0.529929378246174 1 1 1 + 29 0.185783811137227 0.328644504843561 0.740923457356353 1 1 1 + 29 0.992798391180417 0.490745897818664 0.765766804314429 1 1 1 + 29 0.993868389915067 0.678258194683149 0.998956078971534 1 1 1 + 29 0.164450659060094 0.829806137419519 0.996470946165829 1 1 1 + 29 0.174543673578616 0.668320171874462 0.276875541720007 1 1 1 + 29 0.000308415831801 0.823266972681916 0.264965857741356 1 1 1 + 29 0.998744925273652 0.660466680674486 0.523308691657103 1 1 1 + 29 0.181005599723107 0.828588600060660 0.511758768481501 1 1 1 + 29 0.158524111070828 0.653425424671396 0.773040318651028 1 1 1 + 29 0.000770376358302 0.848348833506855 0.730229091473037 1 1 1 + 29 0.333378206696879 0.009999034446746 0.015197823244949 1 1 1 + 29 0.505079168118585 0.160384764305988 0.974068069826845 1 1 1 + 29 0.504479466957078 0.003757790492808 0.243485641860665 1 1 1 + 29 0.327400535068031 0.163464254150375 0.270080720552842 1 1 1 + 29 0.345267452593169 0.007817472949378 0.494455320008145 1 1 1 + 29 0.510917888325445 0.176368486203337 0.497521585402850 1 1 1 + 29 0.514232029425899 0.998564731643962 0.722550284717221 1 1 1 + 29 0.343503204308137 0.159082611749483 0.741523282365461 1 1 1 + 29 0.327967378471453 0.316453132878705 0.018745077752010 1 1 1 + 29 0.500763544343197 0.497191903692405 0.016316583867984 1 1 1 + 29 0.504575365709161 0.327221086271630 0.228143837043984 1 1 1 + 29 0.331141392621962 0.501345390257484 0.257534211670041 1 1 1 + 29 0.347706419921523 0.334181302572069 0.503019315272470 1 1 1 + 29 0.496751460330496 0.494787923415979 0.506755747183808 1 1 1 + 29 0.501270116251198 0.337014036378956 0.775295478107032 1 1 1 + 29 0.331781974364564 0.495733963784584 0.799563938797587 1 1 1 + 29 0.335717422011514 0.674628062171712 0.029373585177828 1 1 1 + 29 0.507420412157032 0.829436647016221 0.016374043877179 1 1 1 + 29 0.498448433226533 0.666991331201642 0.275040139609512 1 1 1 + 29 0.334599180067432 0.842438805993121 0.260279638774447 1 1 1 + 29 0.336625782214753 0.654905952095682 0.536966775820525 1 1 1 + 29 0.502395413840347 0.832497026388166 0.502877974189601 1 1 1 + 29 0.498280584190738 0.661034491998407 0.774402769984696 1 1 1 + 29 0.347617802109439 0.834708645068169 0.769872230904055 1 1 1 + 29 0.663063789034629 0.001445480357909 0.981696143926138 1 1 1 + 29 0.838408860488450 0.157596478689307 0.996209737787581 1 1 1 + 29 0.820115026612775 0.008881764381795 0.237058418333924 1 1 1 + 29 0.655961032139886 0.165174503501070 0.236237740740719 1 1 1 + 29 0.675965968946054 0.007382428958843 0.490226118803096 1 1 1 + 29 0.824865219345634 0.177552660471513 0.502085699633638 1 1 1 + 29 0.825043456408920 0.995273376933313 0.741904536871167 1 1 1 + 29 0.678333377219830 0.178912061522646 0.749835553590127 1 1 1 + 29 0.679522931011801 0.336961966519539 0.995378210797100 1 1 1 + 29 0.846435761176747 0.499220080778399 0.023721441492329 1 1 1 + 29 0.820530670476533 0.323403915927316 0.257010690781026 1 1 1 + 29 0.662629361083881 0.505498768520485 0.241645480899068 1 1 1 + 29 0.664104841874808 0.347115343978677 0.509910396024534 1 1 1 + 29 0.834881464889685 0.495764330569811 0.478064334004694 1 1 1 + 29 0.834361334372735 0.339218812993310 0.756279668575681 1 1 1 + 29 0.670822848992149 0.510049436237400 0.746244347777115 1 1 1 + 29 0.672518647442034 0.665260767642707 0.994901977881798 1 1 1 + 29 0.829053432501760 0.843886411038967 0.012903845280907 1 1 1 + 29 0.828533596305281 0.670984547492496 0.241242829424912 1 1 1 + 29 0.666554930046907 0.835849130106142 0.265222570538100 1 1 1 + 29 0.670336170904815 0.662022350771697 0.496975032878990 1 1 1 + 29 0.830295127265655 0.823262816122767 0.498482171015815 1 1 1 + 29 0.835512002072222 0.672862603501944 0.762621786355509 1 1 1 + 29 0.663370079272531 0.826464966955571 0.749732445439855 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000208173617093 -0.001767647947398 -0.004677700814913 1 1 1 + 29 0.157185357731543 0.167273602482261 -0.013578278618600 1 1 1 + 29 0.159619819143984 -0.011751614466205 0.243940960402772 1 1 1 + 29 0.004951911735155 0.167792878040231 0.260298700396670 1 1 1 + 29 -0.021448956010200 -0.000594073506712 0.481158772607827 1 1 1 + 29 0.165626848717677 0.154053940830667 0.505581739025966 1 1 1 + 29 0.175407656399192 -0.007406096916366 0.742552928038143 1 1 1 + 29 -0.000371984891787 0.158840288625481 0.735069415344543 1 1 1 + 29 -0.005395131124991 0.318044624085700 0.018299346723211 1 1 1 + 29 0.152561324608502 0.484450077280686 0.019866563678732 1 1 1 + 29 0.167427494706435 0.335647071183413 0.284970818973168 1 1 1 + 29 0.006153311989763 0.510190278733523 0.266032669614648 1 1 1 + 29 -0.000872868822867 0.332550264084412 0.503152186617878 1 1 1 + 29 0.165204025496021 0.501201682003310 0.529929378246175 1 1 1 + 29 0.185783811137228 0.328644504843563 0.740923457356353 1 1 1 + 29 -0.007201608819583 0.490745897818663 0.765766804314430 1 1 1 + 29 -0.006131610084932 0.678258194683148 -0.001043921028465 1 1 1 + 29 0.164450659060096 0.829806137419520 -0.003529053834172 1 1 1 + 29 0.174543673578615 0.668320171874461 0.276875541720007 1 1 1 + 29 0.000308415831800 0.823266972681916 0.264965857741356 1 1 1 + 29 -0.001255074726347 0.660466680674488 0.523308691657103 1 1 1 + 29 0.181005599723108 0.828588600060660 0.511758768481500 1 1 1 + 29 0.158524111070827 0.653425424671396 0.773040318651027 1 1 1 + 29 0.000770376358301 0.848348833506855 0.730229091473037 1 1 1 + 29 0.333378206696879 0.009999034446746 0.015197823244950 1 1 1 + 29 0.505079168118585 0.160384764305988 -0.025931930173154 1 1 1 + 29 0.504479466957078 0.003757790492807 0.243485641860665 1 1 1 + 29 0.327400535068031 0.163464254150375 0.270080720552842 1 1 1 + 29 0.345267452593170 0.007817472949379 0.494455320008145 1 1 1 + 29 0.510917888325444 0.176368486203336 0.497521585402851 1 1 1 + 29 0.514232029425899 -0.001435268356038 0.722550284717221 1 1 1 + 29 0.343503204308136 0.159082611749483 0.741523282365462 1 1 1 + 29 0.327967378471452 0.316453132878705 0.018745077752009 1 1 1 + 29 0.500763544343198 0.497191903692405 0.016316583867985 1 1 1 + 29 0.504575365709161 0.327221086271631 0.228143837043984 1 1 1 + 29 0.331141392621962 0.501345390257484 0.257534211670040 1 1 1 + 29 0.347706419921523 0.334181302572068 0.503019315272470 1 1 1 + 29 0.496751460330497 0.494787923415979 0.506755747183808 1 1 1 + 29 0.501270116251198 0.337014036378956 0.775295478107032 1 1 1 + 29 0.331781974364564 0.495733963784584 0.799563938797586 1 1 1 + 29 0.335717422011514 0.674628062171712 0.029373585177827 1 1 1 + 29 0.507420412157032 0.829436647016221 0.016374043877179 1 1 1 + 29 0.498448433226533 0.666991331201642 0.275040139609512 1 1 1 + 29 0.334599180067431 0.842438805993120 0.260279638774447 1 1 1 + 29 0.336625782214753 0.654905952095681 0.536966775820525 1 1 1 + 29 0.502395413840347 0.832497026388166 0.502877974189601 1 1 1 + 29 0.498280584190738 0.661034491998408 0.774402769984696 1 1 1 + 29 0.347617802109438 0.834708645068169 0.769872230904054 1 1 1 + 29 0.663063789034628 0.001445480357909 -0.018303856073861 1 1 1 + 29 0.838408860488450 0.157596478689306 -0.003790262212419 1 1 1 + 29 0.820115026612776 0.008881764381795 0.237058418333925 1 1 1 + 29 0.655961032139885 0.165174503501070 0.236237740740719 1 1 1 + 29 0.675965968946055 0.007382428958843 0.490226118803096 1 1 1 + 29 0.824865219345634 0.177552660471513 0.502085699633638 1 1 1 + 29 0.825043456408920 -0.004726623066686 0.741904536871168 1 1 1 + 29 0.678333377219830 0.178912061522647 0.749835553590125 1 1 1 + 29 0.679522931011801 0.336961966519539 -0.004621789202900 1 1 1 + 29 0.846435761176747 0.499220080778398 0.023721441492329 1 1 1 + 29 0.820530670476533 0.323403915927316 0.257010690781026 1 1 1 + 29 0.662629361083881 0.505498768520484 0.241645480899068 1 1 1 + 29 0.664104841874808 0.347115343978677 0.509910396024534 1 1 1 + 29 0.834881464889685 0.495764330569811 0.478064334004694 1 1 1 + 29 0.834361334372735 0.339218812993311 0.756279668575682 1 1 1 + 29 0.670822848992149 0.510049436237400 0.746244347777115 1 1 1 + 29 0.672518647442033 0.665260767642707 -0.005098022118201 1 1 1 + 29 0.829053432501761 0.843886411038966 0.012903845280907 1 1 1 + 29 0.828533596305280 0.670984547492496 0.241242829424912 1 1 1 + 29 0.666554930046906 0.835849130106143 0.265222570538101 1 1 1 + 29 0.670336170904816 0.662022350771697 0.496975032878990 1 1 1 + 29 0.830295127265655 0.823262816122767 0.498482171015815 1 1 1 + 29 0.835512002072222 0.672862603501944 0.762621786355509 1 1 1 + 29 0.663370079272530 0.826464966955570 0.749732445439855 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.036702621809981 0.118614583014258 -0.139811155493417 + 29 -0.529859838907216 0.454815282554894 -0.382387920804178 + 29 -0.093732418655518 -0.615775708769660 -0.528848717512742 + 29 0.348143328773486 0.355391606589353 0.183161606401940 + 29 -0.690628914257323 -0.132775342987120 -0.218774691117462 + 29 0.052488267850271 -0.205676523850121 0.042397702409043 + 29 0.022689974328129 -0.390618237670317 -0.494112869671602 + 29 0.259885379538847 -0.163916736604705 -0.353728060711652 + 29 -0.079747103765625 -0.783520832616947 0.439597876011217 + 29 -0.540141666410111 -0.349701284430754 0.314798960922416 + 29 -0.148286634746842 0.164890601672556 0.667874866103174 + 29 0.013348433594638 0.301783450633416 0.097508770461424 + 29 0.038666434000229 -0.075904975332546 -0.279839978740637 + 29 -0.313792122397573 0.211165991300392 0.570968348033159 + 29 0.983775524152589 0.247596591379346 -0.379118469329475 + 29 -0.347097438433215 -0.243916330874197 0.184455920876042 + 29 -0.284024939399182 0.394288312325306 -0.253245622008433 + 29 -0.172319340764010 -0.189672518052384 -0.148091547528118 + 29 0.222476961033972 0.089360596745429 0.411941367146648 + 29 -0.097888116217551 -0.206089243223912 0.212188217076640 + 29 -0.077050531979892 -0.360121301170461 0.304826147624568 + 29 0.314546374233849 -0.143353196184260 -0.219013459782252 + 29 -0.543969975226301 -0.619552959831896 -0.019660451265320 + 29 0.004692837517225 0.813223196386864 -0.639394809404185 + 29 0.142788664898807 0.461781372529099 0.580256165946408 + 29 0.116510494811680 -0.135747999685172 -0.767646266020002 + 29 0.102954397171303 0.103833703976522 -0.298780911317141 + 29 -0.240008568660562 -0.276913780886333 0.646845429561192 + 29 0.394261374625238 0.827119528148659 -0.316982068265688 + 29 0.058716602606020 0.169288101980969 -0.188268187565851 + 29 0.345596786107210 -0.307320902495515 -0.786978720457514 + 29 0.389110458372241 -0.272128110717271 -0.255801034256673 + 29 0.060158230056569 -0.396729331710425 0.240130626514060 + 29 -0.037065016910254 -0.498536730532168 0.130217828678908 + 29 0.177091958894485 -0.162499815430846 -0.775911670311491 + 29 -0.022186863151721 0.329762971832799 -0.056461943546500 + 29 0.390142865909714 0.034434621360968 -0.042251220381654 + 29 -0.349778622837008 -0.371838920203152 -0.121480864767161 + 29 0.014066243735000 -0.119158752042826 0.758454861274371 + 29 0.071968821859584 -0.292397835906395 0.726416995217556 + 29 0.196736188254702 0.422825044628300 0.606259445235502 + 29 0.140935047195181 -0.251392559956765 0.125164425344274 + 29 0.154341337185789 0.006933310561698 0.589769036955049 + 29 -0.216741427129362 0.385519176426254 0.256845710867377 + 29 0.164603761204564 -0.399570987057259 0.388462153707332 + 29 0.175919889275779 0.189853317808836 -0.012471733404027 + 29 -0.125499130821508 -0.062686760297435 0.466746373699058 + 29 0.451999131920400 -0.111561566034710 0.258028419799373 + 29 -0.047598209160148 0.188690642720491 -0.382903564298838 + 29 0.272313027457757 -0.489494091018088 0.146508310740638 + 29 -0.763637622626142 0.211962522377542 -0.397430943066691 + 29 -0.714965249025897 -0.245760940698422 0.054981316162633 + 29 0.480668370791407 0.298531637915181 -0.261238055905690 + 29 -0.417515603754328 0.417711166260996 0.173946745079192 + 29 -0.342945902494254 -0.206130038112159 -0.166995660740251 + 29 0.711409194136924 0.590296147278315 0.074956829783491 + 29 0.499729441005433 -0.114097688749995 -0.197727883853531 + 29 0.486388927277464 0.113074336912835 0.434537789238240 + 29 -0.623476343193270 -0.332511696324829 0.393353721331087 + 29 -0.259157537552507 0.459598637662509 -0.449005673429669 + 29 0.113876076125012 0.411072579478951 0.263619879094356 + 29 0.117348774934996 -0.378004161191004 -0.846682799380791 + 29 -0.267794882127306 0.109339004067130 0.194761500630337 + 29 -0.084375178733352 0.564913657051363 -0.439768038811188 + 29 0.265019161876452 -0.094495980644356 -0.577327759343498 + 29 -0.094876138438979 0.430800378875614 0.537313512011901 + 29 -0.292258194831094 0.201888979878779 -0.480368750743077 + 29 0.113973467507389 0.162236870917792 0.592776815918108 + 29 0.231334563919777 -0.011041618683206 -0.370487081684850 + 29 -0.005327451511369 -0.417498014904048 -0.164688784387642 + 29 -0.083767972862585 0.262188820114833 0.295627267064382 + 29 -0.171249400210483 -0.100961747994671 0.075756574901340 + Velocity (bohr/fs) + 29 0.003566834514357 -0.001113583846704 -0.005470821055387 + 29 0.004267460143628 -0.013637914766525 0.001624273670579 + 29 0.002418667350185 0.003393074546440 0.002741939801206 + 29 -0.007274153572800 0.000264952351320 -0.002567284598237 + 29 -0.001815695546016 0.001772808816759 0.000074151985319 + 29 0.003401059652979 -0.003186657127733 0.006382731715548 + 29 0.001509894558921 0.002640983454244 0.008803789877421 + 29 -0.008498305204751 -0.005605351902489 0.003793281694652 + 29 -0.003361682812341 0.005034629364220 0.001788935045814 + 29 0.004759913843152 -0.000294151120101 -0.002580876374234 + 29 -0.004481594062816 0.000436178522206 0.000650635612407 + 29 0.000645765412842 -0.001509158210799 0.004214901342945 + 29 -0.003080997046892 -0.001691629795147 -0.001357011501512 + 29 0.006820447277679 0.003004564832164 0.000973717598538 + 29 -0.004860560436833 -0.009372383004685 0.004269192395247 + 29 0.005885586735186 0.004042997874958 0.004821806064980 + 29 -0.000693019453308 -0.002804702957328 0.006457564165274 + 29 0.004573347523181 0.004898250378697 0.001392522680752 + 29 -0.000735468748033 0.000861354637420 0.000798059715311 + 29 0.007240576363978 -0.003735965818894 -0.000951022523316 + 29 0.001899392234055 0.002613465492283 0.003810793325811 + 29 -0.001179388007859 -0.002878688329269 0.011439628501996 + 29 0.009011256579586 0.000174208577774 0.005247709222009 + 29 0.003719565735343 -0.004525167998068 0.005486088776087 + 29 -0.006222129537813 -0.005472089855596 -0.002774837669828 + 29 -0.003854941129698 0.003160450696793 0.004492954998024 + 29 -0.004872114295046 0.008515727966808 0.007357282860580 + 29 0.005346357201345 -0.001535710417141 -0.003789243865843 + 29 0.001489098523023 -0.004991677632992 0.000264790228708 + 29 -0.001232832621666 0.001321223230706 0.006219516904357 + 29 -0.000076269815608 0.009615495472612 0.002794955049633 + 29 -0.000137279475469 0.005051979606390 -0.004139827042812 + 29 0.000732873828799 0.000721819096729 -0.000724344347276 + 29 -0.001533095726539 0.009385585616144 -0.000608352912308 + 29 -0.002918604688034 -0.002910568182917 0.007577702143905 + 29 -0.001037825677505 -0.004381258577407 -0.001598664682704 + 29 0.002237656577483 -0.007879979663939 0.006410373038887 + 29 0.007981829542876 0.009340270652776 -0.000255043637062 + 29 -0.003860459220987 -0.001348736181313 0.000706292924765 + 29 -0.006983900254209 0.003612068668633 0.009981313364208 + 29 -0.007394316754874 -0.004831346023720 -0.000047405974873 + 29 0.000674762938218 -0.000634584387304 -0.001041147435744 + 29 0.002506047698130 -0.000384540524967 0.003079302549110 + 29 0.002834330384594 -0.001268450445359 -0.006672144149731 + 29 -0.005864907958614 0.002293854374536 0.008886892683599 + 29 0.004607528645040 -0.009078751083561 0.003881160171486 + 29 0.007625977396715 0.001732647562311 0.001490194618593 + 29 -0.003264921642611 0.001776255879382 0.004402852110943 + 29 0.004128670685712 -0.002678635173362 0.002622009095148 + 29 0.001126942496843 0.001974687385421 -0.009574634630675 + 29 0.003630598019939 0.000899730117478 0.007000448706691 + 29 0.009277583538310 0.001704827578828 -0.006599869554532 + 29 -0.003464907911582 -0.002259946736606 0.001752923194469 + 29 0.001625312398642 0.004004589547288 -0.001394025623278 + 29 0.006699049809250 0.007410943712034 0.001676676050911 + 29 -0.000012970919591 -0.006160374129201 -0.008480900957407 + 29 -0.001484829828947 0.010405903586534 -0.000064065299362 + 29 -0.003954593851871 -0.001039780623718 0.003759093293825 + 29 0.005335531797717 0.001437380538899 0.003506873459837 + 29 0.007557359631783 -0.005527568906231 0.006819707843364 + 29 0.003587501400590 0.000445090691427 -0.006549903806259 + 29 -0.004885101810470 0.001432948500883 0.001824620922933 + 29 -0.000673873850598 -0.003694993522437 -0.001747815028769 + 29 0.005728590270103 -0.004946652141887 0.010048566971972 + 29 -0.006613786973272 0.000767302938400 0.009961911687749 + 29 -0.004437704692759 0.001758745531589 -0.007268260381323 + 29 0.001212874852371 -0.007478828292981 0.002256834080961 + 29 0.004519535064075 -0.006875959267763 -0.003321118360255 + 29 -0.007088091724320 0.003380474359729 0.004459006811925 + 29 -0.010830826228551 0.004334102837486 0.002885177374733 + 29 0.006238416777431 -0.001446439951320 -0.004058012599902 + 29 -0.001816987764166 -0.012312371809631 -0.008890330006581 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459056E+06 + 29 0.1661793872E+03 -0.1678666021E+04 0.1899784222E+02 + 29 0.1662000130E+03 -0.1678808375E+04 0.1899840311E+02 + 29 0.1661743512E+03 -0.1678649398E+04 0.1899926538E+02 + 29 0.1661839999E+03 -0.1678377529E+04 0.1900249691E+02 + 29 0.1662090979E+03 -0.1678500975E+04 0.1900098213E+02 + 29 0.1662045613E+03 -0.1678299968E+04 0.1900297855E+02 + 29 0.1661883434E+03 -0.1678502869E+04 0.1900288530E+02 + 29 0.1661775752E+03 -0.1678895514E+04 0.1899404324E+02 + 29 0.1662345520E+03 -0.1678639928E+04 0.1899904002E+02 + 29 0.1661929549E+03 -0.1678952390E+04 0.1899624589E+02 + 29 0.1661856695E+03 -0.1678440366E+04 0.1900185871E+02 + 29 0.1662428041E+03 -0.1678532304E+04 0.1900042871E+02 + 29 0.1661669912E+03 -0.1678425399E+04 0.1900033785E+02 + 29 0.1662394245E+03 -0.1678309301E+04 0.1900300396E+02 + 29 0.1662245688E+03 -0.1678834653E+04 0.1899671536E+02 + 29 0.1661931009E+03 -0.1678453661E+04 0.1900159122E+02 + 29 0.1662224340E+03 -0.1678529312E+04 0.1900048230E+02 + 29 0.1661477192E+03 -0.1678539350E+04 0.1900221179E+02 + 29 0.1661956635E+03 -0.1678687938E+04 0.1899738721E+02 + 29 0.1661853856E+03 -0.1678736656E+04 0.1899635788E+02 + 29 0.1661946783E+03 -0.1678492131E+04 0.1899958320E+02 + 29 0.1662112543E+03 -0.1678907084E+04 0.1899614155E+02 + 29 0.1662104723E+03 -0.1678592118E+04 0.1900043715E+02 + 29 0.1661913433E+03 -0.1678549733E+04 0.1899960498E+02 + 29 0.1661804226E+03 -0.1678974348E+04 0.1899420369E+02 + 29 0.1662423693E+03 -0.1678200040E+04 0.1900396949E+02 + 29 0.1661905674E+03 -0.1678362890E+04 0.1899897205E+02 + 29 0.1662561049E+03 -0.1678571687E+04 0.1899897103E+02 + 29 0.1662673488E+03 -0.1678066802E+04 0.1900628554E+02 + 29 0.1661803102E+03 -0.1678516454E+04 0.1899751680E+02 + 29 0.1662317383E+03 -0.1678304275E+04 0.1900100628E+02 + 29 0.1661885657E+03 -0.1678322959E+04 0.1900184757E+02 + 29 0.1661650111E+03 -0.1678501842E+04 0.1900141159E+02 + 29 0.1662568611E+03 -0.1678171164E+04 0.1900577740E+02 + 29 0.1661986582E+03 -0.1678539097E+04 0.1899686090E+02 + 29 0.1661589816E+03 -0.1678701556E+04 0.1899688347E+02 + 29 0.1662409262E+03 -0.1678595221E+04 0.1899811527E+02 + 29 0.1662226293E+03 -0.1678564892E+04 0.1900019007E+02 + 29 0.1661833014E+03 -0.1678568265E+04 0.1899642438E+02 + 29 0.1662138428E+03 -0.1678446156E+04 0.1900066032E+02 + 29 0.1661895219E+03 -0.1678438311E+04 0.1900289671E+02 + 29 0.1661757037E+03 -0.1678601789E+04 0.1899800268E+02 + 29 0.1661949367E+03 -0.1678465396E+04 0.1899864404E+02 + 29 0.1662193398E+03 -0.1678391162E+04 0.1900143731E+02 + 29 0.1661912827E+03 -0.1678701430E+04 0.1899828630E+02 + 29 0.1662003026E+03 -0.1678453438E+04 0.1900000297E+02 + 29 0.1662058475E+03 -0.1678335395E+04 0.1900163348E+02 + 29 0.1661490473E+03 -0.1678870843E+04 0.1899558757E+02 + 29 0.1662033790E+03 -0.1678149761E+04 0.1900328367E+02 + 29 0.1662232674E+03 -0.1678370447E+04 0.1899937534E+02 + 29 0.1662847710E+03 -0.1678348689E+04 0.1900004983E+02 + 29 0.1662590606E+03 -0.1678143207E+04 0.1900306577E+02 + 29 0.1662481479E+03 -0.1678337223E+04 0.1899947185E+02 + 29 0.1662397146E+03 -0.1678226236E+04 0.1900125309E+02 + 29 0.1661813147E+03 -0.1678377923E+04 0.1900058530E+02 + 29 0.1662318417E+03 -0.1678134253E+04 0.1900273471E+02 + 29 0.1661976258E+03 -0.1678310969E+04 0.1900066551E+02 + 29 0.1661782974E+03 -0.1678429434E+04 0.1899992272E+02 + 29 0.1662349958E+03 -0.1678535782E+04 0.1899897925E+02 + 29 0.1661813765E+03 -0.1678274641E+04 0.1900245277E+02 + 29 0.1662083221E+03 -0.1678419378E+04 0.1899957695E+02 + 29 0.1662025275E+03 -0.1678616761E+04 0.1899682251E+02 + 29 0.1662134089E+03 -0.1678194353E+04 0.1900483084E+02 + 29 0.1661858978E+03 -0.1678696468E+04 0.1899672323E+02 + 29 0.1662225244E+03 -0.1678310350E+04 0.1900027305E+02 + 29 0.1661928603E+03 -0.1678580332E+04 0.1899745348E+02 + 29 0.1662249570E+03 -0.1678023771E+04 0.1900524029E+02 + 29 0.1662039362E+03 -0.1678325728E+04 0.1899987414E+02 + 29 0.1661975682E+03 -0.1678327123E+04 0.1900030010E+02 + 29 0.1662032838E+03 -0.1678138053E+04 0.1900372017E+02 + 29 0.1662163349E+03 -0.1678621256E+04 0.1899814490E+02 + 29 0.1661682207E+03 -0.1678423328E+04 0.1899925201E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7800000000E+02, Etot,Ep,Ek (eV) = -0.3576735408E+06 -0.3576792315E+06 0.5690651770E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7800000000E+02 0.61146E+03 0.30000E+03 0.27917E+03 0.10000E+03 0.21776E+05 + TOTAL MOMENTUM + 0.19033E+01 -0.17517E+01 0.79525E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.6680201151E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726651E+03 -0.107202E+01 0.415864E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.107199E+01 0.726496E+03 -0.281129E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.416113E-01 -0.281136E+00 0.728033E+03 + Pressure Internal(Hartree/bohr^3) + -0.4629414340E-02 0.6829628924E-05 -0.2650217086E-06 + 0.6829628924E-05 -0.4628427533E-02 0.1791066109E-05 + -0.2650217086E-06 0.1791066109E-05 -0.4638221808E-02 + Position (normalized), move_x, move_y, move_z + 29 0.999972739877966 0.998175121120345 0.994908126347981 1 1 1 + 29 0.157405203548606 0.166579675852729 0.986549131690566 1 1 1 + 29 0.159742977520657 0.988424544886620 0.244154819146472 1 1 1 + 29 0.004581049417772 0.167803814114484 0.260101734417385 1 1 1 + 29 0.978463906831732 0.999496645544363 0.481166699450202 1 1 1 + 29 0.165798742583882 0.153893976764303 0.506066214173966 1 1 1 + 29 0.175483972661667 0.992730396255237 0.743226963686439 1 1 1 + 29 0.999195767353229 0.158557527985668 0.735361312740419 1 1 1 + 29 0.994435159899621 0.318305098964578 0.018430650728568 1 1 1 + 29 0.152806184620566 0.484437622549840 0.019667185231035 1 1 1 + 29 0.167201542181371 0.335668010960242 0.285013249341133 1 1 1 + 29 0.006185926155699 0.510111732299263 0.266351869041425 1 1 1 + 29 0.998970811196478 0.332465114967154 0.503052022813587 1 1 1 + 29 0.165551667939853 0.501352384894847 0.529997370134308 1 1 1 + 29 0.185530753286775 0.328168071697315 0.741251777583766 1 1 1 + 29 0.993098916507396 0.490952376605908 0.766131201123012 1 1 1 + 29 0.993835273900319 0.678113383616580 0.999449338412958 1 1 1 + 29 0.164683499257601 0.830055554925659 0.996578293555809 1 1 1 + 29 0.174504868036208 0.668363174259870 0.276931855188896 1 1 1 + 29 0.000675828673696 0.823079189500573 0.264891380864629 1 1 1 + 29 0.998841666249769 0.660601566968669 0.523595016368007 1 1 1 + 29 0.180943666668658 0.828443798816997 0.512630174818970 1 1 1 + 29 0.158984324583224 0.653438577707281 0.773439212478678 1 1 1 + 29 0.000958736277101 0.848113954830938 0.730652592060717 1 1 1 + 29 0.333062063513979 0.009718650942915 0.014980926265334 1 1 1 + 29 0.504883104569462 0.160545786963707 0.974417462753541 1 1 1 + 29 0.504231979219202 0.004188378973778 0.244047733546483 1 1 1 + 29 0.327673000543798 0.163388406890210 0.269786057405878 1 1 1 + 29 0.345340118960209 0.007558868863696 0.494478759769021 1 1 1 + 29 0.510855036123999 0.176434221981102 0.497996078412053 1 1 1 + 29 0.514225751346967 0.999053895583690 0.722770876998672 1 1 1 + 29 0.343493532064093 0.159340391716561 0.741211445862794 1 1 1 + 29 0.328004077487954 0.316492464779090 0.018687529550434 1 1 1 + 29 0.500686153416987 0.497670759145179 0.016269000091480 1 1 1 + 29 0.504426303420216 0.327074804140931 0.228727676180275 1 1 1 + 29 0.331088982714780 0.501121178956263 0.257413347089103 1 1 1 + 29 0.347817028872351 0.333781947941031 0.503506777741671 1 1 1 + 29 0.497158177237208 0.495263598323359 0.506737643970763 1 1 1 + 29 0.501074489110859 0.336946556783451 0.775341187486290 1 1 1 + 29 0.331427743068267 0.495918955184620 0.800314641371290 1 1 1 + 29 0.335341531590260 0.674380404008413 0.029363628628944 1 1 1 + 29 0.507453603428282 0.829406262646076 0.016293632082099 1 1 1 + 29 0.498574283765265 0.666971806113359 0.275267903446502 1 1 1 + 29 0.334744251013694 0.842371866036830 0.259770039166618 1 1 1 + 29 0.336327579541686 0.655024926049681 0.537637873751585 1 1 1 + 29 0.502627551735386 0.832035868957225 0.503172970913343 1 1 1 + 29 0.498667710203656 0.661122687128342 0.774511093006196 1 1 1 + 29 0.347449278082167 0.834799390464977 0.770204027039207 1 1 1 + 29 0.663273235174532 0.001308491259253 0.981899361264918 1 1 1 + 29 0.838464036165904 0.157699915513380 0.995480781898649 1 1 1 + 29 0.820304249599759 0.008925853691343 0.237594434089556 1 1 1 + 29 0.656435929816741 0.165262568922278 0.235735748085650 1 1 1 + 29 0.675787115446445 0.007265878474268 0.490362033169941 1 1 1 + 29 0.824950457639725 0.177752570362426 0.501977967039811 1 1 1 + 29 0.825385153909228 0.995650175140814 0.742033670593282 1 1 1 + 29 0.678327748824018 0.178595918949614 0.749190442683370 1 1 1 + 29 0.679444233513380 0.337489813659070 0.995375416147541 1 1 1 + 29 0.846232065541514 0.499166626630116 0.024002478696394 1 1 1 + 29 0.820805267383386 0.323479041619429 0.257272997618314 1 1 1 + 29 0.663013945691979 0.505215590305099 0.242168305725015 1 1 1 + 29 0.664285749863673 0.347135014793768 0.509410012456244 1 1 1 + 29 0.834633218755655 0.495839549691036 0.478211832269944 1 1 1 + 29 0.834329074647838 0.339030900764370 0.756144839116601 1 1 1 + 29 0.671113586645998 0.509794944985503 0.747012384058610 1 1 1 + 29 0.672181812992239 0.665300291209108 0.995664872573894 1 1 1 + 29 0.828829329694188 0.843972479448539 0.012346016609381 1 1 1 + 29 0.828597069685754 0.670604340628169 0.241419324727911 1 1 1 + 29 0.666783044035480 0.835499735119125 0.264964039363976 1 1 1 + 29 0.669975548731931 0.662193645967038 0.497317683528683 1 1 1 + 29 0.829746592730454 0.823485252132644 0.498703094840713 1 1 1 + 29 0.835828557744275 0.672787510385026 0.762310385405608 1 1 1 + 29 0.663279247165687 0.825842061753996 0.749056220321445 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 -0.000027260122035 -0.001824878879655 -0.005091873652019 1 1 1 + 29 0.157405203548606 0.166579675852730 -0.013450868309434 1 1 1 + 29 0.159742977520656 -0.011575455113381 0.244154819146472 1 1 1 + 29 0.004581049417771 0.167803814114484 0.260101734417386 1 1 1 + 29 -0.021536093168269 -0.000503354455638 0.481166699450201 1 1 1 + 29 0.165798742583881 0.153893976764302 0.506066214173966 1 1 1 + 29 0.175483972661667 -0.007269603744763 0.743226963686440 1 1 1 + 29 -0.000804232646771 0.158557527985668 0.735361312740419 1 1 1 + 29 -0.005564840100379 0.318305098964578 0.018430650728568 1 1 1 + 29 0.152806184620566 0.484437622549840 0.019667185231035 1 1 1 + 29 0.167201542181371 0.335668010960242 0.285013249341133 1 1 1 + 29 0.006185926155699 0.510111732299264 0.266351869041425 1 1 1 + 29 -0.001029188803522 0.332465114967155 0.503052022813586 1 1 1 + 29 0.165551667939853 0.501352384894848 0.529997370134309 1 1 1 + 29 0.185530753286776 0.328168071697316 0.741251777583766 1 1 1 + 29 -0.006901083492604 0.490952376605907 0.766131201123012 1 1 1 + 29 -0.006164726099680 0.678113383616579 -0.000550661587041 1 1 1 + 29 0.164683499257603 0.830055554925660 -0.003421706444192 1 1 1 + 29 0.174504868036208 0.668363174259870 0.276931855188896 1 1 1 + 29 0.000675828673695 0.823079189500573 0.264891380864629 1 1 1 + 29 -0.001158333750230 0.660601566968671 0.523595016368007 1 1 1 + 29 0.180943666668659 0.828443798816997 0.512630174818969 1 1 1 + 29 0.158984324583223 0.653438577707280 0.773439212478678 1 1 1 + 29 0.000958736277100 0.848113954830938 0.730652592060717 1 1 1 + 29 0.333062063513978 0.009718650942914 0.014980926265335 1 1 1 + 29 0.504883104569462 0.160545786963706 -0.025582537246458 1 1 1 + 29 0.504231979219202 0.004188378973777 0.244047733546483 1 1 1 + 29 0.327673000543797 0.163388406890209 0.269786057405878 1 1 1 + 29 0.345340118960210 0.007558868863697 0.494478759769021 1 1 1 + 29 0.510855036123999 0.176434221981102 0.497996078412054 1 1 1 + 29 0.514225751346967 -0.000946104416310 0.722770876998672 1 1 1 + 29 0.343493532064092 0.159340391716562 0.741211445862795 1 1 1 + 29 0.328004077487954 0.316492464779090 0.018687529550433 1 1 1 + 29 0.500686153416988 0.497670759145180 0.016269000091480 1 1 1 + 29 0.504426303420216 0.327074804140932 0.228727676180276 1 1 1 + 29 0.331088982714780 0.501121178956263 0.257413347089102 1 1 1 + 29 0.347817028872350 0.333781947941030 0.503506777741670 1 1 1 + 29 0.497158177237210 0.495263598323359 0.506737643970763 1 1 1 + 29 0.501074489110860 0.336946556783451 0.775341187486290 1 1 1 + 29 0.331427743068267 0.495918955184620 0.800314641371290 1 1 1 + 29 0.335341531590260 0.674380404008413 0.029363628628944 1 1 1 + 29 0.507453603428282 0.829406262646075 0.016293632082099 1 1 1 + 29 0.498574283765265 0.666971806113359 0.275267903446501 1 1 1 + 29 0.334744251013693 0.842371866036830 0.259770039166618 1 1 1 + 29 0.336327579541686 0.655024926049679 0.537637873751585 1 1 1 + 29 0.502627551735386 0.832035868957225 0.503172970913343 1 1 1 + 29 0.498667710203655 0.661122687128343 0.774511093006195 1 1 1 + 29 0.347449278082166 0.834799390464977 0.770204027039206 1 1 1 + 29 0.663273235174531 0.001308491259253 -0.018100638735081 1 1 1 + 29 0.838464036165904 0.157699915513379 -0.004519218101351 1 1 1 + 29 0.820304249599759 0.008925853691343 0.237594434089556 1 1 1 + 29 0.656435929816740 0.165262568922278 0.235735748085650 1 1 1 + 29 0.675787115446447 0.007265878474268 0.490362033169941 1 1 1 + 29 0.824950457639725 0.177752570362425 0.501977967039812 1 1 1 + 29 0.825385153909228 -0.004349824859185 0.742033670593282 1 1 1 + 29 0.678327748824019 0.178595918949615 0.749190442683368 1 1 1 + 29 0.679444233513381 0.337489813659071 -0.004624583852459 1 1 1 + 29 0.846232065541514 0.499166626630116 0.024002478696394 1 1 1 + 29 0.820805267383386 0.323479041619429 0.257272997618314 1 1 1 + 29 0.663013945691978 0.505215590305099 0.242168305725016 1 1 1 + 29 0.664285749863674 0.347135014793768 0.509410012456244 1 1 1 + 29 0.834633218755655 0.495839549691036 0.478211832269944 1 1 1 + 29 0.834329074647837 0.339030900764371 0.756144839116602 1 1 1 + 29 0.671113586645997 0.509794944985502 0.747012384058610 1 1 1 + 29 0.672181812992238 0.665300291209108 -0.004335127426105 1 1 1 + 29 0.828829329694189 0.843972479448537 0.012346016609381 1 1 1 + 29 0.828597069685754 0.670604340628169 0.241419324727911 1 1 1 + 29 0.666783044035479 0.835499735119125 0.264964039363976 1 1 1 + 29 0.669975548731932 0.662193645967038 0.497317683528682 1 1 1 + 29 0.829746592730453 0.823485252132644 0.498703094840712 1 1 1 + 29 0.835828557744275 0.672787510385026 0.762310385405607 1 1 1 + 29 0.663279247165686 0.825842061753995 0.749056220321444 1 1 1 + Force (-force, eV/Angstrom) + 29 -0.012963565119707 0.126429710814778 -0.173930919883112 + 29 -0.500132074863294 0.388498731254312 -0.389298720849501 + 29 -0.080068604242815 -0.606592505824338 -0.537367476858407 + 29 0.314777582728164 0.361462846942320 0.170801509848175 + 29 -0.708080162135452 -0.107329422425048 -0.224986823037891 + 29 0.074226963379117 -0.215565729142969 0.082508492086370 + 29 0.027673148742309 -0.379591272542118 -0.455089003247979 + 29 0.210899667842753 -0.196303254361108 -0.332081583912388 + 29 -0.115096093251607 -0.756797089343170 0.444159720238519 + 29 -0.508529021472782 -0.343075647584046 0.278578882201129 + 29 -0.172155439767044 0.183910975869516 0.656725295318682 + 29 0.008732938964135 0.297361835092099 0.104473669479784 + 29 0.017928100131427 -0.090371853948115 -0.301149353461033 + 29 -0.289392521520835 0.243619865959352 0.559144361401754 + 29 0.983354438596192 0.208889632383375 -0.365897889902134 + 29 -0.321082451693824 -0.220134936454668 0.196112028733431 + 29 -0.299371340347078 0.381859947760720 -0.227365763207468 + 29 -0.153075311153840 -0.169068753188441 -0.158686160917291 + 29 0.210517444804550 0.093035857024938 0.401585279190156 + 29 -0.057031273418004 -0.225035638144674 0.188595295944146 + 29 -0.082690070167801 -0.349687347144057 0.313191186530869 + 29 0.299059573552962 -0.152684084573444 -0.172056622585737 + 29 -0.500091506434384 -0.630315348005194 -0.021851121910584 + 29 0.032567110923182 0.795599287239709 -0.615231441912798 + 29 0.100232137174088 0.444149007026649 0.569945162260478 + 29 0.093045013755741 -0.116132116186372 -0.758544376192562 + 29 0.061103240553698 0.145409629553445 -0.252777855469058 + 29 -0.210234853800486 -0.281278295806637 0.625007657953088 + 29 0.402497251230779 0.822625292820190 -0.326280172339907 + 29 0.029284865174107 0.172829198541855 -0.146916615533000 + 29 0.342258495200345 -0.245932307726001 -0.780129912481103 + 29 0.385055002316937 -0.239142734060782 -0.287760705117631 + 29 0.072216613225762 -0.388162864145157 0.230464876894421 + 29 -0.055868835917073 -0.448374336082707 0.099939342384477 + 29 0.159424827364005 -0.185841421086371 -0.742564098195026 + 29 -0.030951128586249 0.322507431719612 -0.085606029363892 + 29 0.400821037130651 -0.020772687640047 -0.011366965429966 + 29 -0.308993662722590 -0.327741454588920 -0.132737052983045 + 29 -0.005008361221273 -0.140284995547896 0.757261042942241 + 29 0.038651965978862 -0.266803798453346 0.767074255541969 + 29 0.163861131207961 0.401572953271142 0.599625793047162 + 29 0.145804619936017 -0.266185507777126 0.112343119322025 + 29 0.180616900076181 0.012394601806080 0.615464262339381 + 29 -0.205602662949827 0.383501806548705 0.214461511769544 + 29 0.120291440169344 -0.385037459239010 0.413417723054221 + 29 0.210235479246192 0.140625898904677 -0.007921292170425 + 29 -0.081600657196752 -0.049310612120834 0.476965224471277 + 29 0.417292934189392 -0.102855650905695 0.270434053594941 + 29 -0.021765660607555 0.182689087066299 -0.372033626461844 + 29 0.283673990487669 -0.482057907661051 0.094445112361540 + 29 -0.750447052655523 0.219705677777581 -0.353043930183955 + 29 -0.677690522075237 -0.245051859636314 0.026598879089622 + 29 0.469094019609020 0.289582941015225 -0.248444837238987 + 29 -0.404220318617619 0.447590831246353 0.174097304972876 + 29 -0.303577487264873 -0.154949625460375 -0.148115914342835 + 29 0.727248323011383 0.549370075795741 0.019858875640517 + 29 0.502865416058256 -0.057171471221820 -0.190672474751300 + 29 0.465207619926201 0.103220781830919 0.458376667215060 + 29 -0.610462051115851 -0.331725384630481 0.425568810414322 + 29 -0.209013680921791 0.439113087254716 -0.419188191964560 + 29 0.142213118439312 0.416822900779220 0.226003326593976 + 29 0.086054993899422 -0.386437359421485 -0.865934354863360 + 29 -0.280764154419244 0.084048395375208 0.185873742972467 + 29 -0.073608430223671 0.540824284169549 -0.411192313893163 + 29 0.217659002248972 -0.093639843237359 -0.550565916657232 + 29 -0.121982374877447 0.451035234954814 0.507905974943519 + 29 -0.298201651707469 0.151254571887652 -0.487535679969526 + 29 0.140944331597004 0.125942253460307 0.592843539457206 + 29 0.192657975430958 0.031809797786966 -0.360128849482278 + 29 -0.078507811610179 -0.405657826952223 -0.149200965628474 + 29 -0.047110434011355 0.265137285627584 0.260970373091871 + 29 -0.185986319623704 -0.183422972097262 0.007379162434533 + Velocity (bohr/fs) + 29 0.003869982856252 -0.001242523836079 -0.005877532491260 + 29 0.004775169069657 -0.014894640082018 0.001874241309405 + 29 0.002645167804337 0.003857030947941 0.003128579534573 + 29 -0.007976304205781 0.000179813724545 -0.002833025163742 + 29 -0.001757253081815 0.001955667390714 0.000146602801815 + 29 0.003664110213390 -0.003387925916445 0.006893264182241 + 29 0.001627555713249 0.002975026205844 0.009675536785713 + 29 -0.009273243527167 -0.006016273033139 0.004210251684320 + 29 -0.003611289556613 0.005682192908054 0.001805213266906 + 29 0.005311243115304 -0.000215030821115 -0.002883515029983 + 29 -0.004805287241901 0.000420227468885 0.000506670251989 + 29 0.000696006880325 -0.001723802006760 0.004534182093524 + 29 -0.003344899582369 -0.001807039908899 -0.001382715675021 + 29 0.007476055686613 0.003185724493217 0.000885597656258 + 29 -0.005557462265043 -0.010217655063703 0.004734466464016 + 29 0.006473396488710 0.004447538794359 0.005164722890090 + 29 -0.000663312157667 -0.003153207072510 0.007064771999478 + 29 0.005001143121011 0.005357966152783 0.001553813250194 + 29 -0.000861140876004 0.000905517858693 0.000742677344304 + 29 0.007864042088346 -0.003981301436352 -0.001089753639213 + 29 0.002080738600503 0.002936202166312 0.004034409135750 + 29 -0.001368851006961 -0.003073130300945 0.012446522816936 + 29 0.009914377702437 0.000375396337965 0.005689001165395 + 29 0.004022389363803 -0.005140727231642 0.006128397524730 + 29 -0.006774318749862 -0.006061138953744 -0.003176753280320 + 29 -0.004205865727019 0.003460118577530 0.005093497333956 + 29 -0.005300575242170 0.009184530666155 0.008049687047888 + 29 0.005856897117023 -0.001579636749252 -0.004293440406859 + 29 0.001493515780837 -0.005652029612717 0.000382854538253 + 29 -0.001348195650719 0.001379650290518 0.006785259816304 + 29 -0.000185366512975 0.010495382133990 0.003260829132052 + 29 -0.000264330197100 0.005547230726031 -0.004401847652982 + 29 0.000773858433344 0.000898936922882 -0.000854712163865 + 29 -0.001646319964141 0.010305227168843 -0.000693179704307 + 29 -0.003210866668494 -0.003099838540271 0.008432849405402 + 29 -0.001115932817297 -0.004841966833104 -0.001709984091147 + 29 0.002305002876499 -0.008535353154218 0.006949870762589 + 29 0.008742034021635 0.010219201201015 -0.000238206456370 + 29 -0.004181884777212 -0.001421796687958 0.000538387342448 + 29 -0.007579466162428 0.003995097586457 0.010585724021990 + 29 -0.008061259698724 -0.005355088962355 -0.000231508926995 + 29 0.000687865745000 -0.000609866181136 -0.001162955620351 + 29 0.002663778668370 -0.000419310735265 0.003154533650841 + 29 0.003132428691238 -0.001488518360401 -0.007295752751654 + 29 -0.006393736282826 0.002601267875362 0.009503898825717 + 29 0.004931844822284 -0.009880851171925 0.004205995646663 + 29 0.008289193198790 0.001893035698636 0.001472746365462 + 29 -0.003665499379997 0.001955562248694 0.004688936230335 + 29 0.004481344138217 -0.002956210092750 0.002952196822765 + 29 0.001137307178147 0.002283570044980 -0.010404472483906 + 29 0.004157833231447 0.000909831127354 0.007692987884247 + 29 0.010254869752125 0.001919508336310 -0.007159256341131 + 29 -0.003894089740642 -0.002535190598988 0.001974410977763 + 29 0.001882844071266 0.004207326033341 -0.001561606447120 + 29 0.007351068390604 0.008079337271023 0.001862771060503 + 29 -0.000228997583563 -0.006841411853281 -0.009198222336218 + 29 -0.001757736347832 0.011294250684890 -0.000011345697800 + 29 -0.004424649780134 -0.001158306115898 0.003937349983136 + 29 0.005962266814278 0.001655798648925 0.003675273708936 + 29 0.008253893247836 -0.006120139248212 0.007514850234901 + 29 0.003846680028852 0.000358296656636 -0.007166114021807 + 29 -0.005320518301953 0.001665970793125 0.002231784788884 + 29 -0.000647784252321 -0.004030241106894 -0.001949598155300 + 29 0.006227154454247 -0.005521990435298 0.011008840481618 + 29 -0.007234256102083 0.000859029889301 0.010956377454545 + 29 -0.004773235508856 0.001772807893342 -0.008027042015018 + 29 0.001401655977230 -0.008151664447270 0.002588564648508 + 29 0.004856163993335 -0.007489104912223 -0.003773618311823 + 29 -0.007739117371509 0.003657647838940 0.004937866887284 + 29 -0.011716288428427 0.004816433554070 0.003171287155533 + 29 0.006775201065020 -0.001645153176869 -0.004477625841045 + 29 -0.001914260000625 -0.013290705250398 -0.009639852195100 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661816776E+03 -0.1678646280E+04 0.1899782651E+02 + 29 0.1661965971E+03 -0.1678786620E+04 0.1899811834E+02 + 29 0.1661736552E+03 -0.1678666097E+04 0.1899932698E+02 + 29 0.1661825816E+03 -0.1678396455E+04 0.1900261856E+02 + 29 0.1662076984E+03 -0.1678501356E+04 0.1900103909E+02 + 29 0.1661993430E+03 -0.1678293978E+04 0.1900275681E+02 + 29 0.1661911635E+03 -0.1678473836E+04 0.1900291860E+02 + 29 0.1661782634E+03 -0.1678885757E+04 0.1899420072E+02 + 29 0.1662306145E+03 -0.1678658481E+04 0.1899898802E+02 + 29 0.1661946325E+03 -0.1678946970E+04 0.1899655303E+02 + 29 0.1661835010E+03 -0.1678467278E+04 0.1900187752E+02 + 29 0.1662398852E+03 -0.1678525168E+04 0.1900022865E+02 + 29 0.1661667941E+03 -0.1678446337E+04 0.1900042011E+02 + 29 0.1662362891E+03 -0.1678309493E+04 0.1900290643E+02 + 29 0.1662208899E+03 -0.1678838151E+04 0.1899658990E+02 + 29 0.1661883004E+03 -0.1678454768E+04 0.1900143516E+02 + 29 0.1662193429E+03 -0.1678534907E+04 0.1900041380E+02 + 29 0.1661493865E+03 -0.1678517015E+04 0.1900215530E+02 + 29 0.1661960407E+03 -0.1678684080E+04 0.1899741712E+02 + 29 0.1661821766E+03 -0.1678741881E+04 0.1899621888E+02 + 29 0.1661940550E+03 -0.1678497795E+04 0.1899967239E+02 + 29 0.1662082645E+03 -0.1678888801E+04 0.1899593968E+02 + 29 0.1662117432E+03 -0.1678572441E+04 0.1900062329E+02 + 29 0.1661892884E+03 -0.1678535543E+04 0.1899941995E+02 + 29 0.1661816695E+03 -0.1678958829E+04 0.1899437511E+02 + 29 0.1662389996E+03 -0.1678220358E+04 0.1900395223E+02 + 29 0.1661867861E+03 -0.1678390241E+04 0.1899899242E+02 + 29 0.1662536450E+03 -0.1678574286E+04 0.1899902569E+02 + 29 0.1662643335E+03 -0.1678071775E+04 0.1900618522E+02 + 29 0.1661836425E+03 -0.1678506386E+04 0.1899774743E+02 + 29 0.1662283524E+03 -0.1678357996E+04 0.1900119523E+02 + 29 0.1661932205E+03 -0.1678305445E+04 0.1900198009E+02 + 29 0.1661659945E+03 -0.1678503154E+04 0.1900149762E+02 + 29 0.1662516297E+03 -0.1678180619E+04 0.1900566079E+02 + 29 0.1661945854E+03 -0.1678572783E+04 0.1899698386E+02 + 29 0.1661567385E+03 -0.1678699798E+04 0.1899680745E+02 + 29 0.1662369973E+03 -0.1678595978E+04 0.1899814469E+02 + 29 0.1662169677E+03 -0.1678611981E+04 0.1900017625E+02 + 29 0.1661814081E+03 -0.1678569238E+04 0.1899632556E+02 + 29 0.1662169218E+03 -0.1678440193E+04 0.1900073314E+02 + 29 0.1661890130E+03 -0.1678412223E+04 0.1900281786E+02 + 29 0.1661738444E+03 -0.1678606333E+04 0.1899790381E+02 + 29 0.1661961142E+03 -0.1678480314E+04 0.1899883408E+02 + 29 0.1662158836E+03 -0.1678413560E+04 0.1900142107E+02 + 29 0.1661911475E+03 -0.1678692619E+04 0.1899824608E+02 + 29 0.1661986584E+03 -0.1678456952E+04 0.1899995762E+02 + 29 0.1662077957E+03 -0.1678354540E+04 0.1900184429E+02 + 29 0.1661483847E+03 -0.1678858332E+04 0.1899556287E+02 + 29 0.1661989420E+03 -0.1678166099E+04 0.1900331740E+02 + 29 0.1662217575E+03 -0.1678346925E+04 0.1899931926E+02 + 29 0.1662804054E+03 -0.1678351087E+04 0.1900004894E+02 + 29 0.1662533448E+03 -0.1678133592E+04 0.1900284235E+02 + 29 0.1662453118E+03 -0.1678355200E+04 0.1899946377E+02 + 29 0.1662453606E+03 -0.1678206110E+04 0.1900134618E+02 + 29 0.1661826962E+03 -0.1678359295E+04 0.1900059651E+02 + 29 0.1662285829E+03 -0.1678106798E+04 0.1900252168E+02 + 29 0.1661934475E+03 -0.1678314633E+04 0.1900062562E+02 + 29 0.1661808654E+03 -0.1678416404E+04 0.1899998044E+02 + 29 0.1662392529E+03 -0.1678524529E+04 0.1899913149E+02 + 29 0.1661825087E+03 -0.1678269855E+04 0.1900254895E+02 + 29 0.1662086251E+03 -0.1678410564E+04 0.1899951669E+02 + 29 0.1662037953E+03 -0.1678605674E+04 0.1899679854E+02 + 29 0.1662115326E+03 -0.1678191584E+04 0.1900478633E+02 + 29 0.1661826269E+03 -0.1678718947E+04 0.1899679217E+02 + 29 0.1662200270E+03 -0.1678308908E+04 0.1900024221E+02 + 29 0.1661893739E+03 -0.1678591655E+04 0.1899737233E+02 + 29 0.1662238966E+03 -0.1678042646E+04 0.1900530238E+02 + 29 0.1662033975E+03 -0.1678319237E+04 0.1899988514E+02 + 29 0.1662004024E+03 -0.1678295128E+04 0.1900047053E+02 + 29 0.1662002989E+03 -0.1678141743E+04 0.1900364079E+02 + 29 0.1662136448E+03 -0.1678628203E+04 0.1899817892E+02 + 29 0.1661687650E+03 -0.1678391491E+04 0.1899919910E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.7900000000E+02, Etot,Ep,Ek (eV) = -0.3576727225E+06 -0.3576793166E+06 0.6594066385E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.7900000000E+02 0.70853E+03 0.30000E+03 0.28461E+03 0.10000E+03 0.22484E+05 + TOTAL MOMENTUM + 0.20352E+01 -0.18721E+01 0.85006E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.5000198474E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726760E+03 -0.974773E+00 0.221364E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.974787E+00 0.726564E+03 -0.273233E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.221130E-01 -0.273241E+00 0.728152E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630111079E-02 0.6210218888E-05 -0.1409542032E-06 + 0.6210218888E-05 -0.4628863188E-02 0.1740761714E-05 + -0.1409542032E-06 0.1740761714E-05 -0.4638978768E-02 + Position (normalized), move_x, move_y, move_z + 29 0.000167634460933 0.998111692475523 0.994466161985859 1 1 1 + 29 0.157649067049381 0.165827206911525 0.986694728414146 1 1 1 + 29 0.159876687317702 0.988622935871942 0.244396677716844 1 1 1 + 29 0.004177345111823 0.167810339474231 0.259886034327595 1 1 1 + 29 0.978380399848002 0.999595838343201 0.481180127166451 1 1 1 + 29 0.165982664820259 0.153724944560027 0.506585830436655 1 1 1 + 29 0.175565705829175 0.992882803298964 0.743962292763401 1 1 1 + 29 0.998727504703786 0.158256057612207 0.735682691934747 1 1 1 + 29 0.994254182105099 0.318596413092284 0.018562298945531 1 1 1 + 29 0.153077091251722 0.484429195968649 0.019446543119871 1 1 1 + 29 0.166960860659252 0.335687878826052 0.285044621925532 1 1 1 + 29 0.006220900146533 0.510022882974129 0.266693130779960 1 1 1 + 29 0.998802313127563 0.332374785220472 0.502950776531741 1 1 1 + 29 0.165930013755700 0.501511042804994 0.530058376783944 1 1 1 + 29 0.185244134531386 0.327652284088574 0.741613092482040 1 1 1 + 29 0.993427012748802 0.491177791464795 0.766519111748967 1 1 1 + 29 0.993803976692486 0.677951991598135 0.999985152672413 1 1 1 + 29 0.164936312370212 0.830326441264988 0.996697278785193 1 1 1 + 29 0.174460049513719 0.668408105319837 0.276983722100537 1 1 1 + 29 0.001072080853717 0.822880354627932 0.264807121293721 1 1 1 + 29 0.998946982596223 0.660751810747100 0.523896354548488 1 1 1 + 29 0.180872672708922 0.828290173107669 0.513571762488843 1 1 1 + 29 0.159486881028104 0.653461878831921 0.773868993869988 1 1 1 + 29 0.001160984397673 0.847849625398618 0.731121770348122 1 1 1 + 29 0.332720363030930 0.009410446572985 0.014735088813435 1 1 1 + 29 0.504670742972011 0.160720771094820 0.974810002355206 1 1 1 + 29 0.503964736254596 0.004649686127860 0.244658180937920 1 1 1 + 29 0.327969289331422 0.163310858057223 0.269455326469450 1 1 1 + 29 0.345412485611647 0.007268613053973 0.494511087630456 1 1 1 + 29 0.510786967121110 0.176502461919325 0.498509944606955 1 1 1 + 29 0.514214028769162 0.999583922047234 0.723025265863548 1 1 1 + 29 0.343477535609585 0.159621294786320 0.740882097390873 1 1 1 + 29 0.328042526672698 0.316540427259534 0.018620578078175 1 1 1 + 29 0.500603672745693 0.498192628439721 0.016215613446895 1 1 1 + 29 0.504263563389537 0.326920065722631 0.229372188581332 1 1 1 + 29 0.331033026103853 0.500875194311662 0.257285130785725 1 1 1 + 29 0.347930255202721 0.333352447565909 0.504031652149982 1 1 1 + 29 0.497600385797542 0.495780294313981 0.506721049390354 1 1 1 + 29 0.500864019857745 0.336875967891190 0.775373901056144 1 1 1 + 29 0.331045944072760 0.496121921561469 0.801105883845013 1 1 1 + 29 0.334934605491036 0.674108037725777 0.029339862964527 1 1 1 + 29 0.507487209740683 0.829377423850151 0.016204644631983 1 1 1 + 29 0.498707108672608 0.666950612581594 0.275499637470003 1 1 1 + 29 0.334903365395825 0.842294258266449 0.259216919795633 1 1 1 + 29 0.336004896326339 0.655158557214873 0.538351139298650 1 1 1 + 29 0.502874337699348 0.831537512140660 0.503490630833908 1 1 1 + 29 0.499085534982545 0.661218321781112 0.774617294183478 1 1 1 + 29 0.347261851107027 0.834898546707902 0.770555233973381 1 1 1 + 29 0.663498965465665 0.001158407346358 0.982126168859759 1 1 1 + 29 0.838519302637839 0.157818232661228 0.994694194326944 1 1 1 + 29 0.820518787397642 0.008970116682050 0.238178999651119 1 1 1 + 29 0.656956866755980 0.165360904000870 0.235194904196376 1 1 1 + 29 0.675587819885594 0.007136240502247 0.490513716819294 1 1 1 + 29 0.825048059435094 0.177961227426187 0.501858231836238 1 1 1 + 29 0.825757307344679 0.996057948939010 0.742175873116592 1 1 1 + 29 0.678311139616991 0.178247702548701 0.748495715772044 1 1 1 + 29 0.679352239940783 0.338058733818074 0.995376558152227 1 1 1 + 29 0.846006090247553 0.499107599454488 0.024294966486355 1 1 1 + 29 0.821109657029026 0.323564707985308 0.257546041039701 1 1 1 + 29 0.663430883951789 0.504904451218948 0.242740114206887 1 1 1 + 29 0.664478387051135 0.347150137615469 0.508866560571969 1 1 1 + 29 0.834364797547367 0.495926110429068 0.478389421782818 1 1 1 + 29 0.834298429041140 0.338827442483254 0.755995684861974 1 1 1 + 29 0.671427558375613 0.509513204246343 0.747847925106665 1 1 1 + 29 0.671816139967802 0.665344186712934 0.996497913305646 1 1 1 + 29 0.828589910949036 0.844058565684570 0.011734604740078 1 1 1 + 29 0.828669708959631 0.670192951906048 0.241619886717490 1 1 1 + 29 0.667026504657106 0.835121874656251 0.264672895139922 1 1 1 + 29 0.669584637129852 0.662377539323043 0.497694295857684 1 1 1 + 29 0.829157376531497 0.823730532571166 0.498944109236884 1 1 1 + 29 0.836169931418438 0.672702845209357 0.761969563326127 1 1 1 + 29 0.663184188430530 0.825174327027363 0.748328278628093 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.000167634460933 -0.001888307524477 -0.005533838014141 1 1 1 + 29 0.157649067049380 0.165827206911526 -0.013305271585854 1 1 1 + 29 0.159876687317701 -0.011377064128058 0.244396677716844 1 1 1 + 29 0.004177345111822 0.167810339474231 0.259886034327595 1 1 1 + 29 -0.021619600151999 -0.000404161656800 0.481180127166451 1 1 1 + 29 0.165982664820258 0.153724944560026 0.506585830436655 1 1 1 + 29 0.175565705829175 -0.007117196701036 0.743962292763401 1 1 1 + 29 -0.001272495296213 0.158256057612207 0.735682691934748 1 1 1 + 29 -0.005745817894901 0.318596413092283 0.018562298945532 1 1 1 + 29 0.153077091251723 0.484429195968649 0.019446543119871 1 1 1 + 29 0.166960860659252 0.335687878826052 0.285044621925532 1 1 1 + 29 0.006220900146534 0.510022882974130 0.266693130779960 1 1 1 + 29 -0.001197686872437 0.332374785220473 0.502950776531740 1 1 1 + 29 0.165930013755700 0.501511042804994 0.530058376783945 1 1 1 + 29 0.185244134531387 0.327652284088575 0.741613092482040 1 1 1 + 29 -0.006572987251198 0.491177791464795 0.766519111748967 1 1 1 + 29 -0.006196023307513 0.677951991598134 -0.000014847327586 1 1 1 + 29 0.164936312370213 0.830326441264988 -0.003302721214808 1 1 1 + 29 0.174460049513718 0.668408105319837 0.276983722100537 1 1 1 + 29 0.001072080853716 0.822880354627932 0.264807121293720 1 1 1 + 29 -0.001053017403776 0.660751810747101 0.523896354548488 1 1 1 + 29 0.180872672708923 0.828290173107669 0.513571762488842 1 1 1 + 29 0.159486881028103 0.653461878831920 0.773868993869988 1 1 1 + 29 0.001160984397672 0.847849625398619 0.731121770348122 1 1 1 + 29 0.332720363030930 0.009410446572985 0.014735088813435 1 1 1 + 29 0.504670742972011 0.160720771094819 -0.025189997644792 1 1 1 + 29 0.503964736254596 0.004649686127859 0.244658180937920 1 1 1 + 29 0.327969289331422 0.163310858057223 0.269455326469450 1 1 1 + 29 0.345412485611647 0.007268613053975 0.494511087630456 1 1 1 + 29 0.510786967121109 0.176502461919324 0.498509944606956 1 1 1 + 29 0.514214028769163 -0.000416077952766 0.723025265863548 1 1 1 + 29 0.343477535609584 0.159621294786321 0.740882097390874 1 1 1 + 29 0.328042526672698 0.316540427259534 0.018620578078174 1 1 1 + 29 0.500603672745694 0.498192628439721 0.016215613446896 1 1 1 + 29 0.504263563389538 0.326920065722631 0.229372188581332 1 1 1 + 29 0.331033026103853 0.500875194311662 0.257285130785724 1 1 1 + 29 0.347930255202721 0.333352447565908 0.504031652149982 1 1 1 + 29 0.497600385797544 0.495780294313981 0.506721049390355 1 1 1 + 29 0.500864019857745 0.336875967891190 0.775373901056143 1 1 1 + 29 0.331045944072760 0.496121921561468 0.801105883845012 1 1 1 + 29 0.334934605491036 0.674108037725777 0.029339862964527 1 1 1 + 29 0.507487209740683 0.829377423850150 0.016204644631983 1 1 1 + 29 0.498707108672608 0.666950612581594 0.275499637470003 1 1 1 + 29 0.334903365395824 0.842294258266449 0.259216919795633 1 1 1 + 29 0.336004896326339 0.655158557214871 0.538351139298650 1 1 1 + 29 0.502874337699348 0.831537512140660 0.503490630833908 1 1 1 + 29 0.499085534982545 0.661218321781113 0.774617294183477 1 1 1 + 29 0.347261851107026 0.834898546707902 0.770555233973381 1 1 1 + 29 0.663498965465664 0.001158407346358 -0.017873831140240 1 1 1 + 29 0.838519302637839 0.157818232661227 -0.005305805673056 1 1 1 + 29 0.820518787397642 0.008970116682051 0.238178999651119 1 1 1 + 29 0.656956866755980 0.165360904000870 0.235194904196376 1 1 1 + 29 0.675587819885595 0.007136240502247 0.490513716819294 1 1 1 + 29 0.825048059435094 0.177961227426186 0.501858231836238 1 1 1 + 29 0.825757307344680 -0.003942051060989 0.742175873116593 1 1 1 + 29 0.678311139616991 0.178247702548702 0.748495715772042 1 1 1 + 29 0.679352239940783 0.338058733818074 -0.004623441847773 1 1 1 + 29 0.846006090247554 0.499107599454488 0.024294966486355 1 1 1 + 29 0.821109657029027 0.323564707985308 0.257546041039700 1 1 1 + 29 0.663430883951789 0.504904451218948 0.242740114206888 1 1 1 + 29 0.664478387051135 0.347150137615469 0.508866560571970 1 1 1 + 29 0.834364797547367 0.495926110429068 0.478389421782818 1 1 1 + 29 0.834298429041140 0.338827442483255 0.755995684861976 1 1 1 + 29 0.671427558375613 0.509513204246343 0.747847925106664 1 1 1 + 29 0.671816139967801 0.665344186712934 -0.003502086694354 1 1 1 + 29 0.828589910949036 0.844058565684568 0.011734604740078 1 1 1 + 29 0.828669708959631 0.670192951906048 0.241619886717490 1 1 1 + 29 0.667026504657105 0.835121874656251 0.264672895139922 1 1 1 + 29 0.669584637129853 0.662377539323043 0.497694295857684 1 1 1 + 29 0.829157376531497 0.823730532571166 0.498944109236884 1 1 1 + 29 0.836169931418438 0.672702845209357 0.761969563326127 1 1 1 + 29 0.663184188430529 0.825174327027362 0.748328278628092 1 1 1 + Force (-force, eV/Angstrom) + 29 0.012481134199592 0.133155139120743 -0.212571883098765 + 29 -0.468363618654859 0.320033759215396 -0.398868612885405 + 29 -0.064771105563852 -0.593624168036391 -0.543605670229253 + 29 0.276435451205428 0.365122206801813 0.164244852377130 + 29 -0.723430792782988 -0.076867904099590 -0.232275731942843 + 29 0.098963637574351 -0.222218037334156 0.122578634378554 + 29 0.031433351708762 -0.366843311686462 -0.412332660419924 + 29 0.152922952264141 -0.230580099237262 -0.306263404278435 + 29 -0.153867116408625 -0.730214933590495 0.448596120236931 + 29 -0.474533139069210 -0.335119913241438 0.241260693782454 + 29 -0.195660518258592 0.200484657648547 0.647185128790480 + 29 0.005782660469049 0.291005595754740 0.112225343079693 + 29 -0.003593189346894 -0.105210692391809 -0.326582257306526 + 29 -0.267098515773766 0.275991244833261 0.545229599970827 + 29 0.978130433719470 0.164420894692229 -0.352145983816178 + 29 -0.297198316813096 -0.194558479106964 0.210281657987377 + 29 -0.313413372074923 0.372267594485859 -0.201390926114091 + 29 -0.132109372305152 -0.142410190748356 -0.168991264660353 + 29 0.197795189900295 0.094154961019867 0.389823903014919 + 29 -0.013373344693916 -0.246984686117960 0.161051106990121 + 29 -0.086605788494309 -0.337381806835184 0.325240309481937 + 29 0.283019085271393 -0.165433942722489 -0.125411561957098 + 29 -0.449821980695411 -0.649829763190236 -0.023445468268387 + 29 0.059240069310948 0.768417624895897 -0.588398518922959 + 29 0.054000555282403 0.421342170705736 0.559383961762276 + 29 0.077329026392042 -0.095614463390640 -0.750708063524426 + 29 0.019535706740408 0.188294698982352 -0.212229130179590 + 29 -0.175025961546129 -0.286769953145340 0.600186295526249 + 29 0.413416269165419 0.812638492901187 -0.335770462300945 + 29 0.005209763652709 0.176073208390505 -0.104954004512011 + 29 0.335068258718209 -0.183780207105968 -0.778388343356193 + 29 0.378608782635740 -0.201537182291589 -0.324410920225935 + 29 0.084026544680241 -0.376552994155123 0.217223574886770 + 29 -0.072976618498128 -0.396753864980370 0.059493349424592 + 29 0.140129946560205 -0.212627530511146 -0.706444226224075 + 29 -0.043963143074706 0.312876374467921 -0.114659336386404 + 29 0.414188658338971 -0.083103073641917 0.023882802071705 + 29 -0.265449306363047 -0.279675403132293 -0.146559757813853 + 29 -0.028654301360276 -0.164978129265908 0.752574717830159 + 29 0.003676685334645 -0.232458376354857 0.803360683504548 + 29 0.124854690519199 0.377175596647932 0.589763962122811 + 29 0.151442662174848 -0.280544539994636 0.098918625378132 + 29 0.208358956961479 0.021363403720555 0.643885277509617 + 29 -0.191621699382625 0.382002562473744 0.165284438528375 + 29 0.074263448376096 -0.372262815411854 0.438332661034026 + 29 0.251915191073418 0.085214322815644 -0.000054510755598 + 29 -0.026963302438886 -0.035068697529982 0.488046943779305 + 29 0.381465493353066 -0.094125391464387 0.284655008600379 + 29 0.006085629145786 0.174576127539720 -0.357465303935394 + 29 0.301246981970731 -0.473945041624986 0.041023282541208 + 29 -0.737301110786561 0.229482890843175 -0.306068611215526 + 29 -0.636055393308409 -0.241643248610997 0.000991606191137 + 29 0.456051440371033 0.278708197236673 -0.235707280204191 + 29 -0.389209280065086 0.480883183461416 0.174467458878994 + 29 -0.259564427846478 -0.094404436009123 -0.130327669807386 + 29 0.742542635516454 0.509645323033971 -0.027229579951535 + 29 0.505635619247593 0.000311417917060 -0.191797392839201 + 29 0.442219624383807 0.092415698536173 0.482672052009736 + 29 -0.597013959122109 -0.328551727330290 0.455975408143329 + 29 -0.148857435726855 0.411843121905756 -0.388620368329748 + 29 0.167773095289819 0.428396847491046 0.192023452987920 + 29 0.052062357507641 -0.394554107335911 -0.885949011354281 + 29 -0.293015278459525 0.058914760399944 0.174162651166232 + 29 -0.062295415541268 0.509013946594469 -0.376531512347175 + 29 0.174718061914986 -0.093225167086131 -0.519583992107006 + 29 -0.148251766945081 0.473094784631666 0.473885982807731 + 29 -0.300883776699712 0.090646275191222 -0.497103671499052 + 29 0.172004543905882 0.087296800144886 0.593321483768666 + 29 0.147956977744410 0.078188414770371 -0.348639021895129 + 29 -0.157143783448024 -0.393807054418755 -0.127843235511493 + 29 -0.006791608958065 0.271448796205184 0.223250809642037 + 29 -0.203170813355472 -0.269573442540339 -0.058012993636925 + Velocity (bohr/fs) + 29 0.004137510395749 -0.001366922980002 -0.006226365754814 + 29 0.005248927940209 -0.016029175290113 0.002120751466046 + 29 0.002849473589800 0.004301729235161 0.003505236023364 + 29 -0.008615297999371 0.000084400174576 -0.003078544518166 + 29 -0.001666231077618 0.002118163049552 0.000224601980144 + 29 0.003891633078981 -0.003557090378946 0.007339220947688 + 29 0.001731264035398 0.003291417990987 0.010472960351700 + 29 -0.009968119741508 -0.006368701381336 0.004595967580763 + 29 -0.003820947292651 0.006295595285767 0.001797468427716 + 29 0.005824212230891 -0.000129233158698 -0.003159950967019 + 29 -0.005082790764270 0.000392217126345 0.000348158618421 + 29 0.000741953750429 -0.001930260729436 0.004815378380627 + 29 -0.003578194424055 -0.001902896526831 -0.001385107055985 + 29 0.008075323644872 0.003328769837812 0.000782889253204 + 29 -0.006232666237636 -0.010979208111653 0.005168240031538 + 29 0.007012541200532 0.004816459080906 0.005461341393744 + 29 -0.000618203732201 -0.003483054799973 0.007616657520456 + 29 0.005389101379279 0.005774487204519 0.001709832093861 + 29 -0.000981256842767 0.000940315466046 0.000676542238303 + 29 0.008417978455260 -0.004186392871894 -0.001216961812195 + 29 0.002249666284548 0.003241099726214 0.004218471937123 + 29 -0.001549845549302 -0.003238300041767 0.013350857131120 + 29 0.010740551177899 0.000591340643990 0.006088893094502 + 29 0.004286752048728 -0.005728137866845 0.006730577394065 + 29 -0.007265385790421 -0.006608483633237 -0.003563916120968 + 29 -0.004521821752168 0.003730676300496 0.005669515691130 + 29 -0.005678868464074 0.009769748195080 0.008675020717942 + 29 0.006318850256405 -0.001604495687339 -0.004772006267029 + 29 0.001475634434476 -0.006285351081598 0.000507576029976 + 29 -0.001446489677570 0.001423213954785 0.007291574525200 + 29 -0.000298706832945 0.011284500246030 0.003717503202598 + 29 -0.000395941962163 0.005996008070534 -0.004615201783749 + 29 0.000804150294772 0.001074562741712 -0.000980228041491 + 29 -0.001740974359299 0.011142860048560 -0.000764748781476 + 29 -0.003477231088017 -0.003254928325903 0.009230710113723 + 29 -0.001181936486632 -0.005270901293651 -0.001798438116726 + 29 0.002343337848042 -0.009109817192334 0.007428321269501 + 29 0.009431458652806 0.011015607418842 -0.000213215456174 + 29 -0.004465900121174 -0.001474750094863 0.000351504026613 + 29 -0.008109568317108 0.004345301282013 0.011084221638467 + 29 -0.008661227832983 -0.005840763832628 -0.000424039112727 + 29 0.000691286634952 -0.000570867989645 -0.001274683607918 + 29 0.002790141171498 -0.000453299854016 0.003185630604104 + 29 0.003407868459694 -0.001705007400538 -0.007856327210155 + 29 -0.006864485793427 0.002893441782580 0.010034299047452 + 29 0.005204093525100 -0.010597239876386 0.004497857327925 + 29 0.008878175565996 0.002036387759797 0.001431300253988 + 29 -0.004037375981437 0.002119948014113 0.004930603414122 + 29 0.004793378724825 -0.003213540549054 0.003264497252730 + 29 0.001129092289174 0.002583279405152 -0.011143635764905 + 29 0.004665995810811 0.000906040835702 0.008322479301413 + 29 0.011158575162205 0.002124402078797 -0.007658130186121 + 29 -0.004300522806433 -0.002794744940138 0.002182721628510 + 29 0.002130729799015 0.004360290759498 -0.001721264002913 + 29 0.007942685561436 0.008674712637751 0.002032834751719 + 29 -0.000462971660457 -0.007471404554444 -0.009832820892292 + 29 -0.002028896970987 0.012083239728755 0.000044636789845 + 29 -0.004865120288315 -0.001267393655809 0.004069790214009 + 29 0.006553536164026 0.001868230547506 0.003798433474834 + 29 0.008877438461377 -0.006669404163910 0.008154100118254 + 29 0.004066517008079 0.000257610237497 -0.007723410782317 + 29 -0.005708720803185 0.001897022247924 0.002646040686539 + 29 -0.000607391893550 -0.004329991296824 -0.002137772592370 + 29 0.006677686382047 -0.006059435352414 0.011886580316172 + 29 -0.007792455228179 0.000946132468165 0.011872409535821 + 29 -0.005063007123286 0.001758166917158 -0.008727512465155 + 29 0.001587441846320 -0.008750932157541 0.002913602543650 + 29 0.005145327058638 -0.008038328875175 -0.004210466359882 + 29 -0.008324525056651 0.003894103170351 0.005384320778425 + 29 -0.012491029759332 0.005267956491643 0.003431575176728 + 29 0.007251437898779 -0.001838491005985 -0.004858944841127 + 29 -0.001988796088168 -0.014141996552037 -0.010298550792660 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661843555E+03 -0.1678641139E+04 0.1899791342E+02 + 29 0.1661935407E+03 -0.1678767563E+04 0.1899790355E+02 + 29 0.1661726511E+03 -0.1678674169E+04 0.1899930971E+02 + 29 0.1661802901E+03 -0.1678377570E+04 0.1900253015E+02 + 29 0.1662061885E+03 -0.1678507888E+04 0.1900115524E+02 + 29 0.1661941516E+03 -0.1678300922E+04 0.1900260247E+02 + 29 0.1661945532E+03 -0.1678458653E+04 0.1900303013E+02 + 29 0.1661790706E+03 -0.1678856070E+04 0.1899425094E+02 + 29 0.1662260252E+03 -0.1678656921E+04 0.1899884007E+02 + 29 0.1661958754E+03 -0.1678898359E+04 0.1899663436E+02 + 29 0.1661812190E+03 -0.1678488557E+04 0.1900185456E+02 + 29 0.1662369395E+03 -0.1678521468E+04 0.1900005609E+02 + 29 0.1661663141E+03 -0.1678457300E+04 0.1900042717E+02 + 29 0.1662328344E+03 -0.1678304978E+04 0.1900272274E+02 + 29 0.1662171825E+03 -0.1678849497E+04 0.1899652598E+02 + 29 0.1661834764E+03 -0.1678461101E+04 0.1900129655E+02 + 29 0.1662159672E+03 -0.1678536679E+04 0.1900036004E+02 + 29 0.1661515326E+03 -0.1678499141E+04 0.1900215140E+02 + 29 0.1661962517E+03 -0.1678676873E+04 0.1899746169E+02 + 29 0.1661793273E+03 -0.1678770659E+04 0.1899624365E+02 + 29 0.1661937032E+03 -0.1678515161E+04 0.1899982142E+02 + 29 0.1662058465E+03 -0.1678897280E+04 0.1899592016E+02 + 29 0.1662128523E+03 -0.1678528851E+04 0.1900065805E+02 + 29 0.1661877154E+03 -0.1678556463E+04 0.1899944161E+02 + 29 0.1661832374E+03 -0.1678934485E+04 0.1899453318E+02 + 29 0.1662354005E+03 -0.1678241464E+04 0.1900388832E+02 + 29 0.1661827305E+03 -0.1678407473E+04 0.1899888444E+02 + 29 0.1662507910E+03 -0.1678571645E+04 0.1899903783E+02 + 29 0.1662613591E+03 -0.1678089172E+04 0.1900612345E+02 + 29 0.1661873062E+03 -0.1678486847E+04 0.1899793280E+02 + 29 0.1662236193E+03 -0.1678364494E+04 0.1900104239E+02 + 29 0.1661983486E+03 -0.1678287738E+04 0.1900211937E+02 + 29 0.1661668827E+03 -0.1678496384E+04 0.1900153650E+02 + 29 0.1662458781E+03 -0.1678173965E+04 0.1900545107E+02 + 29 0.1661898743E+03 -0.1678588298E+04 0.1899697507E+02 + 29 0.1661547149E+03 -0.1678708891E+04 0.1899684615E+02 + 29 0.1662334841E+03 -0.1678608811E+04 0.1899825849E+02 + 29 0.1662098853E+03 -0.1678600920E+04 0.1899982575E+02 + 29 0.1661799308E+03 -0.1678594439E+04 0.1899633955E+02 + 29 0.1662209507E+03 -0.1678440635E+04 0.1900082605E+02 + 29 0.1661887954E+03 -0.1678391198E+04 0.1900279558E+02 + 29 0.1661722315E+03 -0.1678625664E+04 0.1899790844E+02 + 29 0.1661973736E+03 -0.1678483637E+04 0.1899895931E+02 + 29 0.1662113852E+03 -0.1678401003E+04 0.1900121517E+02 + 29 0.1661915521E+03 -0.1678695597E+04 0.1899830016E+02 + 29 0.1661977318E+03 -0.1678480910E+04 0.1900002123E+02 + 29 0.1662094290E+03 -0.1678342348E+04 0.1900187095E+02 + 29 0.1661480368E+03 -0.1678860054E+04 0.1899564883E+02 + 29 0.1661941645E+03 -0.1678182794E+04 0.1900334833E+02 + 29 0.1662208680E+03 -0.1678350369E+04 0.1899943749E+02 + 29 0.1662760035E+03 -0.1678364713E+04 0.1900009174E+02 + 29 0.1662477658E+03 -0.1678146740E+04 0.1900273909E+02 + 29 0.1662422081E+03 -0.1678382993E+04 0.1899947650E+02 + 29 0.1662517682E+03 -0.1678203488E+04 0.1900153466E+02 + 29 0.1661849105E+03 -0.1678368699E+04 0.1900074750E+02 + 29 0.1662264617E+03 -0.1678131858E+04 0.1900255066E+02 + 29 0.1661890972E+03 -0.1678312440E+04 0.1900053973E+02 + 29 0.1661839174E+03 -0.1678404999E+04 0.1900005933E+02 + 29 0.1662437189E+03 -0.1678503385E+04 0.1899920635E+02 + 29 0.1661840387E+03 -0.1678246398E+04 0.1900254851E+02 + 29 0.1662092073E+03 -0.1678410469E+04 0.1899951313E+02 + 29 0.1662054321E+03 -0.1678604157E+04 0.1899682335E+02 + 29 0.1662095071E+03 -0.1678194221E+04 0.1900475115E+02 + 29 0.1661785547E+03 -0.1678703511E+04 0.1899662355E+02 + 29 0.1662173051E+03 -0.1678299689E+04 0.1900017885E+02 + 29 0.1661858169E+03 -0.1678607561E+04 0.1899732054E+02 + 29 0.1662225449E+03 -0.1678054478E+04 0.1900529115E+02 + 29 0.1662030369E+03 -0.1678322788E+04 0.1899990731E+02 + 29 0.1662041455E+03 -0.1678266574E+04 0.1900068275E+02 + 29 0.1661976943E+03 -0.1678165735E+04 0.1900365220E+02 + 29 0.1662106802E+03 -0.1678631383E+04 0.1899819020E+02 + 29 0.1661710273E+03 -0.1678384515E+04 0.1899929706E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8000000000E+02, Etot,Ep,Ek (eV) = -0.3576720261E+06 -0.3576793918E+06 0.7365766836E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8000000000E+02 0.79145E+03 0.30000E+03 0.29094E+03 0.10000E+03 0.23276E+05 + TOTAL MOMENTUM + 0.21396E+01 -0.19673E+01 0.89349E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.2979206499E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726859E+03 -0.888522E+00 0.928186E-03 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.888524E+00 0.726623E+03 -0.239822E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.895088E-03 -0.239836E+00 0.728230E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630739218E-02 0.5660687621E-05 -0.5807939788E-08 + 0.5660687621E-05 -0.4629238464E-02 0.1527923775E-05 + -0.5807939788E-08 0.1527923775E-05 -0.4639473969E-02 + Position (normalized), move_x, move_y, move_z + 29 0.000374124882347 0.998042514230249 0.994002085175852 1 1 1 + 29 0.157914408544548 0.165024665718940 0.986857736777346 1 1 1 + 29 0.160019408480323 0.988841860963862 0.244664890073921 1 1 1 + 29 0.003745268695922 0.167812001879879 0.259653754296472 1 1 1 + 29 0.978302263692641 0.999702131163395 0.481199382824318 1 1 1 + 29 0.166176274725447 0.153548899024122 0.507134194535515 1 1 1 + 29 0.175651924728481 0.993049700788245 0.744750955955185 1 1 1 + 29 0.998228747719822 0.157939692382288 0.736030103495398 1 1 1 + 29 0.994064485073674 0.318915842455146 0.018692212683847 1 1 1 + 29 0.153371198657561 0.484425085481166 0.019207359099585 1 1 1 + 29 0.166708454358490 0.335706060429106 0.285063912288853 1 1 1 + 29 0.006257904007325 0.509924475316867 0.267052587766285 1 1 1 + 29 0.998623686126762 0.332280512619921 0.502850466388868 1 1 1 + 29 0.166335065081261 0.501675312976746 0.530111293717431 1 1 1 + 29 0.184926114621053 0.327102965129722 0.742003843626851 1 1 1 + 29 0.993779211808500 0.491419627262553 0.766925918354964 1 1 1 + 29 0.993775301191123 0.677775488159547 0.000557690472457 1 1 1 + 29 0.165206302652356 0.830615745076303 0.996827102947269 1 1 1 + 29 0.174409675095415 0.668454395427035 0.277030303488711 1 1 1 + 29 0.001492467182355 0.822673062346680 0.264714292407225 1 1 1 + 29 0.999059909160387 0.660915990064534 0.524208875143578 1 1 1 + 29 0.180793314233717 0.828129647321985 0.514572949580420 1 1 1 + 29 0.160026278746294 0.653495944395041 0.774325249061423 1 1 1 + 29 0.001374599398950 0.847558261086907 0.731632004525606 1 1 1 + 29 0.332357239446270 0.009077553766505 0.014462316394542 1 1 1 + 29 0.504444437044743 0.160907704488980 0.975242472854855 1 1 1 + 29 0.503681065160914 0.005136154337947 0.245310095291527 1 1 1 + 29 0.328286000027849 0.163232752777738 0.269091650054648 1 1 1 + 29 0.345483272083053 0.006949119176054 0.494552620637344 1 1 1 + 29 0.510714710370096 0.176572289728331 0.499057125415977 1 1 1 + 29 0.514196773427401 0.000148618919091 0.723311836378784 1 1 1 + 29 0.343455121244296 0.159922071880588 0.740539856207058 1 1 1 + 29 0.328082089103326 0.316596709440622 0.018544889847172 1 1 1 + 29 0.500517259339632 0.498751741789719 0.016157716252778 1 1 1 + 29 0.504088972928688 0.326759039515495 0.230070900099390 1 1 1 + 29 0.330974321593360 0.500609842298108 0.257151644027727 1 1 1 + 29 0.348044358977278 0.332898193300218 0.504587723701963 1 1 1 + 29 0.498073134714189 0.496332236032793 0.506706617527821 1 1 1 + 29 0.500641246612775 0.336803489451488 0.775392337247294 1 1 1 + 29 0.330641023808822 0.496340498240055 0.801927582460993 1 1 1 + 29 0.334501295158405 0.673813784280047 0.029301923790222 1 1 1 + 29 0.507520666000327 0.829350882035852 0.016108144130428 1 1 1 + 29 0.498844958813597 0.666927830933484 0.275731466398017 1 1 1 + 29 0.335074852550800 0.842206461158661 0.258626811127273 1 1 1 + 29 0.335661647278870 0.655305622418147 0.539098033406264 1 1 1 + 29 0.503132407289228 0.831007817600887 0.503827484972739 1 1 1 + 29 0.499528993003601 0.661320239625304 0.774719371319881 1 1 1 + 29 0.347057607241252 0.835005049245631 0.770921512948733 1 1 1 + 29 0.663738246777268 0.000996741713273 0.982374400643224 1 1 1 + 29 0.838573570806325 0.157950522645732 0.993859195052035 1 1 1 + 29 0.820756903628348 0.009013749834198 0.238805495115877 1 1 1 + 29 0.657518437003906 0.165468659797259 0.234621361054212 1 1 1 + 29 0.675369916406348 0.006994756808641 0.490679655959961 1 1 1 + 29 0.825157162374676 0.178175567565624 0.501727494112882 1 1 1 + 29 0.826155683665999 0.996491719750269 0.742329482316159 1 1 1 + 29 0.678282835370229 0.177871108746623 0.747759601496486 1 1 1 + 29 0.679247407707111 0.338662023700270 0.995381911552884 1 1 1 + 29 0.845760094200911 0.499043675202946 0.024594701774996 1 1 1 + 29 0.821441034037800 0.323660280977103 0.257825733717239 1 1 1 + 29 0.663875156984493 0.504568583152609 0.243354864741900 1 1 1 + 29 0.664680247711650 0.347160005881745 0.508286125997656 1 1 1 + 29 0.834079408685002 0.496023582167203 0.478596875792850 1 1 1 + 29 0.834270150808491 0.338610842949547 0.755833757169023 1 1 1 + 29 0.671761397266720 0.509207111662359 0.748742081860887 1 1 1 + 29 0.671425857266033 0.665392076690848 0.997392508288760 1 1 1 + 29 0.828338161106805 0.844143041397210 0.011076016430290 1 1 1 + 29 0.828751069384001 0.669755401868764 0.241843303011186 1 1 1 + 29 0.667282198581676 0.834719926886113 0.264351345534839 1 1 1 + 29 0.669167976253136 0.662571417735224 0.498101192962807 1 1 1 + 29 0.828534822473677 0.823996303111911 0.499202446873312 1 1 1 + 29 0.836532028709753 0.672609156097083 0.761603327026366 1 1 1 + 29 0.663086311595692 0.824470129165300 0.747557607583476 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.000374124882347 -0.001957485769750 -0.005997914824148 1 1 1 + 29 0.157914408544547 0.165024665718941 -0.013142263222654 1 1 1 + 29 0.160019408480323 -0.011158139036139 0.244664890073922 1 1 1 + 29 0.003745268695921 0.167812001879879 0.259653754296473 1 1 1 + 29 -0.021697736307360 -0.000297868836605 0.481199382824318 1 1 1 + 29 0.166176274725447 0.153548899024122 0.507134194535514 1 1 1 + 29 0.175651924728481 -0.006950299211754 0.744750955955185 1 1 1 + 29 -0.001771252280178 0.157939692382288 0.736030103495399 1 1 1 + 29 -0.005935514926326 0.318915842455145 0.018692212683847 1 1 1 + 29 0.153371198657561 0.484425085481166 0.019207359099585 1 1 1 + 29 0.166708454358491 0.335706060429106 0.285063912288853 1 1 1 + 29 0.006257904007325 0.509924475316868 0.267052587766285 1 1 1 + 29 -0.001376313873238 0.332280512619922 0.502850466388868 1 1 1 + 29 0.166335065081261 0.501675312976746 0.530111293717432 1 1 1 + 29 0.184926114621053 0.327102965129723 0.742003843626851 1 1 1 + 29 -0.006220788191499 0.491419627262553 0.766925918354964 1 1 1 + 29 -0.006224698808876 0.677775488159547 0.000557690472458 1 1 1 + 29 0.165206302652358 0.830615745076304 -0.003172897052732 1 1 1 + 29 0.174409675095415 0.668454395427035 0.277030303488711 1 1 1 + 29 0.001492467182354 0.822673062346680 0.264714292407224 1 1 1 + 29 -0.000940090839612 0.660915990064536 0.524208875143578 1 1 1 + 29 0.180793314233717 0.828129647321985 0.514572949580419 1 1 1 + 29 0.160026278746293 0.653495944395041 0.774325249061422 1 1 1 + 29 0.001374599398949 0.847558261086908 0.731632004525607 1 1 1 + 29 0.332357239446270 0.009077553766505 0.014462316394542 1 1 1 + 29 0.504444437044743 0.160907704488979 -0.024757527145144 1 1 1 + 29 0.503681065160914 0.005136154337946 0.245310095291527 1 1 1 + 29 0.328286000027849 0.163232752777737 0.269091650054648 1 1 1 + 29 0.345483272083053 0.006949119176055 0.494552620637344 1 1 1 + 29 0.510714710370095 0.176572289728330 0.499057125415978 1 1 1 + 29 0.514196773427401 0.000148618919091 0.723311836378785 1 1 1 + 29 0.343455121244296 0.159922071880588 0.740539856207059 1 1 1 + 29 0.328082089103326 0.316596709440622 0.018544889847171 1 1 1 + 29 0.500517259339633 0.498751741789720 0.016157716252779 1 1 1 + 29 0.504088972928689 0.326759039515495 0.230070900099390 1 1 1 + 29 0.330974321593360 0.500609842298108 0.257151644027726 1 1 1 + 29 0.348044358977278 0.332898193300217 0.504587723701963 1 1 1 + 29 0.498073134714190 0.496332236032793 0.506706617527821 1 1 1 + 29 0.500641246612775 0.336803489451488 0.775392337247294 1 1 1 + 29 0.330641023808822 0.496340498240055 0.801927582460992 1 1 1 + 29 0.334501295158405 0.673813784280047 0.029301923790222 1 1 1 + 29 0.507520666000326 0.829350882035851 0.016108144130429 1 1 1 + 29 0.498844958813597 0.666927830933484 0.275731466398016 1 1 1 + 29 0.335074852550799 0.842206461158660 0.258626811127273 1 1 1 + 29 0.335661647278870 0.655305622418145 0.539098033406263 1 1 1 + 29 0.503132407289228 0.831007817600887 0.503827484972738 1 1 1 + 29 0.499528993003601 0.661320239625305 0.774719371319879 1 1 1 + 29 0.347057607241252 0.835005049245631 0.770921512948732 1 1 1 + 29 0.663738246777267 0.000996741713274 -0.017625599356775 1 1 1 + 29 0.838573570806325 0.157950522645731 -0.006140804947965 1 1 1 + 29 0.820756903628348 0.009013749834198 0.238805495115877 1 1 1 + 29 0.657518437003905 0.165468659797259 0.234621361054213 1 1 1 + 29 0.675369916406349 0.006994756808641 0.490679655959961 1 1 1 + 29 0.825157162374677 0.178175567565623 0.501727494112882 1 1 1 + 29 0.826155683666000 -0.003508280249730 0.742329482316159 1 1 1 + 29 0.678282835370230 0.177871108746624 0.747759601496484 1 1 1 + 29 0.679247407707112 0.338662023700270 -0.004618088447116 1 1 1 + 29 0.845760094200912 0.499043675202946 0.024594701774996 1 1 1 + 29 0.821441034037801 0.323660280977103 0.257825733717239 1 1 1 + 29 0.663875156984492 0.504568583152609 0.243354864741901 1 1 1 + 29 0.664680247711650 0.347160005881745 0.508286125997657 1 1 1 + 29 0.834079408685002 0.496023582167203 0.478596875792850 1 1 1 + 29 0.834270150808491 0.338610842949548 0.755833757169025 1 1 1 + 29 0.671761397266719 0.509207111662359 0.748742081860887 1 1 1 + 29 0.671425857266032 0.665392076690849 -0.002607491711239 1 1 1 + 29 0.828338161106806 0.844143041397209 0.011076016430290 1 1 1 + 29 0.828751069384001 0.669755401868764 0.241843303011186 1 1 1 + 29 0.667282198581675 0.834719926886113 0.264351345534840 1 1 1 + 29 0.669167976253137 0.662571417735225 0.498101192962807 1 1 1 + 29 0.828534822473677 0.823996303111912 0.499202446873311 1 1 1 + 29 0.836532028709752 0.672609156097082 0.761603327026366 1 1 1 + 29 0.663086311595691 0.824470129165299 0.747557607583476 1 1 1 + Force (-force, eV/Angstrom) + 29 0.039947163821986 0.138510621505149 -0.253168742062307 + 29 -0.432704334490004 0.240258845998289 -0.408999354473221 + 29 -0.050148582664892 -0.577637079697177 -0.551092143738575 + 29 0.235710361794705 0.372300198650047 0.156533221287138 + 29 -0.742774680128825 -0.046520938863573 -0.240280466758494 + 29 0.127699972739199 -0.234855069343868 0.166925929924193 + 29 0.038245137931874 -0.353346529383733 -0.360714910555745 + 29 0.091520406091452 -0.267501604116768 -0.278731499608547 + 29 -0.192646273747931 -0.699365044230009 0.454076528857513 + 29 -0.438606527476139 -0.326203839968003 0.199379791317694 + 29 -0.221840197492294 0.222102944447295 0.636227448139414 + 29 0.002913478324671 0.284644942689061 0.121505242527903 + 29 -0.029899608682123 -0.117717210835039 -0.351820685343752 + 29 -0.237763989775598 0.307576335841247 0.525379989153826 + 29 0.975522599935560 0.122008669714625 -0.338722942656543 + 29 -0.274271804009188 -0.168645048239376 0.223352394513444 + 29 -0.330685819756233 0.359527104737350 -0.174324421182544 + 29 -0.104917262106241 -0.116324614043584 -0.181630260582257 + 29 0.183411208975603 0.101776076006512 0.377776005405851 + 29 0.033500073447301 -0.269485934563361 0.132649183809722 + 29 -0.093727069345131 -0.324113803458760 0.338544703906274 + 29 0.267901780557542 -0.177470090778842 -0.072280168919887 + 29 -0.391117080774230 -0.665745821988455 -0.025408073139134 + 29 0.088826575655196 0.745854943274928 -0.565064128153292 + 29 0.001972671888367 0.397244518683309 0.541090064870376 + 29 0.052684671617852 -0.068682216214361 -0.735931860405438 + 29 -0.025630794786413 0.228542151286606 -0.167155669398179 + 29 -0.138824528864677 -0.294720391925459 0.575256884821436 + 29 0.427157284039280 0.804352276803264 -0.344778497296177 + 29 -0.024622083046878 0.182091740067016 -0.056989716452670 + 29 0.326654525886401 -0.111745637189943 -0.774953534566657 + 29 0.371294115655475 -0.162960365372676 -0.363406267602832 + 29 0.096790863683214 -0.366246033352138 0.207512060048518 + 29 -0.096484847424247 -0.342553634395981 0.023415997392696 + 29 0.124645375578924 -0.237176604034208 -0.669880820327436 + 29 -0.054133915053295 0.303506895779940 -0.145969615417079 + 29 0.432250888427648 -0.146081467215005 0.056711315804463 + 29 -0.216810047566043 -0.232004808870220 -0.158037821045079 + 29 -0.053698653604438 -0.190535289903757 0.745375910499754 + 29 -0.038063179100394 -0.197749892141110 0.847235998806913 + 29 0.086189701087253 0.351794672625257 0.576457232427839 + 29 0.157202903699737 -0.296664493870607 0.085963091153549 + 29 0.237937109423296 0.029190252112557 0.671224770172611 + 29 -0.174918165436397 0.377734703802925 0.118177059831901 + 29 0.027598436728640 -0.356367661007207 0.461121458899270 + 29 0.294992849855771 0.029909708469538 -0.002551481373811 + 29 0.023191352616785 -0.018574882380572 0.500827523324883 + 29 0.342084329912969 -0.082413369798206 0.299300412655484 + 29 0.034702076059051 0.163188018207246 -0.344305737087217 + 29 0.317874551316103 -0.466310973561561 -0.018879406062540 + 29 -0.718121002734277 0.238535312626079 -0.256983542655372 + 29 -0.592926027355368 -0.240960901057875 -0.030386923701884 + 29 0.438302564408977 0.267750484191799 -0.219791571278962 + 29 -0.373511286635283 0.518001200062695 0.175467803115479 + 29 -0.215172337548580 -0.035400192058314 -0.108783967695885 + 29 0.756553191423728 0.463522045644531 -0.086115712907897 + 29 0.507374858152023 0.070786180148522 -0.190411592515746 + 29 0.412652653414087 0.082172866147325 0.509589602625405 + 29 -0.579962399413001 -0.333610702146709 0.488158695545661 + 29 -0.090081600919350 0.385622319964692 -0.357535073138990 + 29 0.199991267390657 0.433134900935597 0.145431235555231 + 29 0.013957321584314 -0.402368166659891 -0.908547760130336 + 29 -0.302542599567474 0.034920828682864 0.164135071210308 + 29 -0.049820691172558 0.477405782832960 -0.340687480439418 + 29 0.124121967818601 -0.087554390610901 -0.492369003698345 + 29 -0.178560953346438 0.492950811446208 0.441848292269277 + 29 -0.305258356325665 0.034125229308089 -0.507818254975286 + 29 0.200626060805884 0.045670641362448 0.586444291749212 + 29 0.101199095581069 0.132046641886182 -0.333668970610923 + 29 -0.235719690360065 -0.377712458839557 -0.105989273843944 + 29 0.031205436936069 0.277738605418028 0.184507491418646 + 29 -0.216748059637802 -0.358393122526972 -0.136621287542216 + Velocity (bohr/fs) + 29 0.004341984630011 -0.001476997994187 -0.006477149379375 + 29 0.005650699971857 -0.016933660531525 0.002348383992745 + 29 0.003012515945917 0.004694681880437 0.003846075474287 + 29 -0.009132484493011 -0.000019777521166 -0.003283625071920 + 29 -0.001535941344647 0.002244946945757 0.000305653541965 + 29 0.004057860308614 -0.003672257873097 0.007673008185779 + 29 0.001809797762384 0.003566185974632 0.011123805164819 + 29 -0.010515294157892 -0.006622025822828 0.004917745362544 + 29 -0.003965914481024 0.006828811267064 0.001756828648817 + 29 0.006257263482740 -0.000038552020574 -0.003386843220624 + 29 -0.005282025264904 0.000350151099495 0.000177169255425 + 29 0.000778724639238 -0.002113955078089 0.005027939241262 + 29 -0.003756770834711 -0.001967682795303 -0.001356319256967 + 29 0.008563746335428 0.003413615411913 0.000665507014142 + 29 -0.006839768312348 -0.011584413274844 0.005534944868700 + 29 0.007456260811251 0.005116909668975 0.005677615639991 + 29 -0.000555133491902 -0.003769358278808 0.008062554893759 + 29 0.005700353466611 0.006108697663925 0.001849110645673 + 29 -0.001087671371078 0.000959708976575 0.000598291648990 + 29 0.008846725738627 -0.004325093711199 -0.001322588410149 + 29 0.002391573088688 0.003504650772301 0.004337141733674 + 29 -0.001710391850114 -0.003353917756796 0.014064633176726 + 29 0.011415108871502 0.000815243959354 0.006408345161198 + 29 0.004484807558923 -0.006244714152043 0.007245472497770 + 29 -0.007646220879682 -0.007067842818912 -0.003908614855845 + 29 -0.004772850012563 0.003946175826919 0.006179019655541 + 29 -0.005969207498602 0.010209446955324 0.009175735268622 + 29 0.006689087759313 -0.001601218995437 -0.005189692004533 + 29 0.001427627084915 -0.006845617767210 0.000633744221694 + 29 -0.001517815280579 0.001443501015130 0.007689345431590 + 29 -0.000411393219557 0.011906700501759 0.004136714571113 + 29 -0.000526590000254 0.006357141218296 -0.004750681377655 + 29 0.000818784546972 0.001238967981823 -0.001092994803903 + 29 -0.001805323767514 0.011823095496563 -0.000816167742783 + 29 -0.003694517561268 -0.003355669273135 0.009906614874942 + 29 -0.001228116847457 -0.005631911028706 -0.001852319903637 + 29 0.002338966784806 -0.009543283566202 0.007797417520683 + 29 0.009986103678284 0.011655823205010 -0.000179330815323 + 29 -0.004682812354625 -0.001498070294108 0.000149118591027 + 29 -0.008520400836320 0.004631448184907 0.011409793682555 + 29 -0.009136465019556 -0.006247564796127 -0.000617386152946 + 29 0.000681323832502 -0.000515212553420 -0.001367258594728 + 29 0.002867562095140 -0.000483985531901 0.003155494507920 + 29 0.003636571607030 -0.001904236784957 -0.008300941386488 + 29 -0.007231513237708 0.003149041874145 0.010416551617879 + 29 0.005390507631888 -0.011157649824025 0.004728909520686 + 29 0.009334040170392 0.002148715396834 0.001359197915076 + 29 -0.004350894174200 0.002254644056037 0.005097540576389 + 29 0.005033201426214 -0.003428043629067 0.003535174443458 + 29 0.001095897800763 0.002854112171144 -0.011718385834250 + 29 0.005119441659237 0.000883641048736 0.008832139320246 + 29 0.011911668331310 0.002304361732545 -0.008046545502967 + 29 -0.004652668790947 -0.003018478258060 0.002361683812137 + 29 0.002352230960055 0.004436926294208 -0.001861027851932 + 29 0.008419873249037 0.009138687568965 0.002172270386759 + 29 -0.000707295287723 -0.007997763265361 -0.010320410750852 + 29 -0.002282003975659 0.012692456806231 0.000103165088031 + 29 -0.005240411733448 -0.001358080224865 0.004132502162409 + 29 0.007062811724072 0.002061473297018 0.003854310728749 + 29 0.009367868308287 -0.007128779775976 0.008682067208719 + 29 0.004220951109275 0.000144053726909 -0.008169153140453 + 29 -0.006011201927522 0.002111570438933 0.003045787126743 + 29 -0.000550909661738 -0.004565858364498 -0.002297184350582 + 29 0.007036642809877 -0.006515332422231 0.012601706662458 + 29 -0.008236056618573 0.001021254391216 0.012630177007801 + 29 -0.005274571084196 0.001706186748030 -0.009309838746951 + 29 0.001758041629407 -0.009218075355442 0.003210890743364 + 29 0.005354370974113 -0.008470132796874 -0.004599990043606 + 29 -0.008788102574669 0.004062874412940 0.005760847454490 + 29 -0.013073814601475 0.005651642320711 0.003641967226830 + 29 0.007619729340002 -0.002013585174505 -0.005168130170171 + 29 -0.002029001922034 -0.014774856177006 -0.010798064153203 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459051E+06 + 29 0.1661873833E+03 -0.1678639611E+04 0.1899799440E+02 + 29 0.1661919453E+03 -0.1678797948E+04 0.1899798074E+02 + 29 0.1661711860E+03 -0.1678671830E+04 0.1899919907E+02 + 29 0.1661783540E+03 -0.1678381689E+04 0.1900257601E+02 + 29 0.1662047320E+03 -0.1678518309E+04 0.1900125515E+02 + 29 0.1661897320E+03 -0.1678339688E+04 0.1900262919E+02 + 29 0.1661984651E+03 -0.1678444860E+04 0.1900312794E+02 + 29 0.1661801775E+03 -0.1678832658E+04 0.1899437574E+02 + 29 0.1662212852E+03 -0.1678659828E+04 0.1899873180E+02 + 29 0.1661976896E+03 -0.1678854633E+04 0.1899680185E+02 + 29 0.1661782603E+03 -0.1678486663E+04 0.1900166980E+02 + 29 0.1662342108E+03 -0.1678540716E+04 0.1900000527E+02 + 29 0.1661654941E+03 -0.1678447128E+04 0.1900032606E+02 + 29 0.1662300949E+03 -0.1678339402E+04 0.1900278731E+02 + 29 0.1662129580E+03 -0.1678843187E+04 0.1899637089E+02 + 29 0.1661787800E+03 -0.1678482528E+04 0.1900125541E+02 + 29 0.1662123675E+03 -0.1678536976E+04 0.1900027758E+02 + 29 0.1661540307E+03 -0.1678490466E+04 0.1900219069E+02 + 29 0.1661962120E+03 -0.1678665406E+04 0.1899745596E+02 + 29 0.1661765136E+03 -0.1678797401E+04 0.1899626589E+02 + 29 0.1661930849E+03 -0.1678518906E+04 0.1899986829E+02 + 29 0.1662037780E+03 -0.1678920277E+04 0.1899600534E+02 + 29 0.1662143094E+03 -0.1678486646E+04 0.1900074339E+02 + 29 0.1661857443E+03 -0.1678566946E+04 0.1899941772E+02 + 29 0.1661848209E+03 -0.1678893659E+04 0.1899464498E+02 + 29 0.1662313275E+03 -0.1678247070E+04 0.1900372856E+02 + 29 0.1661789478E+03 -0.1678420670E+04 0.1899874504E+02 + 29 0.1662476127E+03 -0.1678553485E+04 0.1899898068E+02 + 29 0.1662579832E+03 -0.1678106918E+04 0.1900606404E+02 + 29 0.1661918533E+03 -0.1678472521E+04 0.1899818756E+02 + 29 0.1662184753E+03 -0.1678342709E+04 0.1900075872E+02 + 29 0.1662036500E+03 -0.1678247659E+04 0.1900214879E+02 + 29 0.1661677967E+03 -0.1678479795E+04 0.1900154574E+02 + 29 0.1662403238E+03 -0.1678178214E+04 0.1900529670E+02 + 29 0.1661841548E+03 -0.1678562284E+04 0.1899672037E+02 + 29 0.1661528911E+03 -0.1678733469E+04 0.1899695475E+02 + 29 0.1662299572E+03 -0.1678600553E+04 0.1899822839E+02 + 29 0.1662030059E+03 -0.1678597460E+04 0.1899951499E+02 + 29 0.1661784376E+03 -0.1678618818E+04 0.1899632211E+02 + 29 0.1662250912E+03 -0.1678416063E+04 0.1900085637E+02 + 29 0.1661898247E+03 -0.1678410760E+04 0.1900299402E+02 + 29 0.1661704896E+03 -0.1678640327E+04 0.1899784811E+02 + 29 0.1661985291E+03 -0.1678476838E+04 0.1899901532E+02 + 29 0.1662075652E+03 -0.1678426601E+04 0.1900121886E+02 + 29 0.1661920837E+03 -0.1678693124E+04 0.1899834664E+02 + 29 0.1661965076E+03 -0.1678471829E+04 0.1899988780E+02 + 29 0.1662109693E+03 -0.1678314367E+04 0.1900180533E+02 + 29 0.1661475630E+03 -0.1678851664E+04 0.1899571616E+02 + 29 0.1661895910E+03 -0.1678207190E+04 0.1900340891E+02 + 29 0.1662207567E+03 -0.1678377266E+04 0.1899966211E+02 + 29 0.1662713280E+03 -0.1678369265E+04 0.1900005741E+02 + 29 0.1662423606E+03 -0.1678178020E+04 0.1900270945E+02 + 29 0.1662384601E+03 -0.1678387626E+04 0.1899933402E+02 + 29 0.1662581969E+03 -0.1678181838E+04 0.1900161031E+02 + 29 0.1661874905E+03 -0.1678366868E+04 0.1900082291E+02 + 29 0.1662241395E+03 -0.1678143641E+04 0.1900249707E+02 + 29 0.1661859147E+03 -0.1678347710E+04 0.1900064391E+02 + 29 0.1661871773E+03 -0.1678398295E+04 0.1900017083E+02 + 29 0.1662483917E+03 -0.1678477435E+04 0.1899924861E+02 + 29 0.1661860020E+03 -0.1678232403E+04 0.1900259878E+02 + 29 0.1662099648E+03 -0.1678409336E+04 0.1899952120E+02 + 29 0.1662072626E+03 -0.1678602837E+04 0.1899685216E+02 + 29 0.1662071544E+03 -0.1678187437E+04 0.1900463981E+02 + 29 0.1661743417E+03 -0.1678687231E+04 0.1899650915E+02 + 29 0.1662150399E+03 -0.1678298793E+04 0.1900012881E+02 + 29 0.1661821110E+03 -0.1678620602E+04 0.1899723227E+02 + 29 0.1662211314E+03 -0.1678056733E+04 0.1900518429E+02 + 29 0.1662027979E+03 -0.1678330263E+04 0.1899998814E+02 + 29 0.1662085216E+03 -0.1678227021E+04 0.1900086753E+02 + 29 0.1661955384E+03 -0.1678196832E+04 0.1900365883E+02 + 29 0.1662078153E+03 -0.1678636798E+04 0.1899819040E+02 + 29 0.1661751324E+03 -0.1678406120E+04 0.1899958571E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8100000000E+02, Etot,Ep,Ek (eV) = -0.3576715735E+06 -0.3576794537E+06 0.7880201228E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8100000000E+02 0.84672E+03 0.30000E+03 0.29781E+03 0.10000E+03 0.24122E+05 + TOTAL MOMENTUM + 0.22046E+01 -0.20263E+01 0.92032E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + -0.7309027206E-02 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726836E+03 -0.757439E+00 -0.115620E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.757434E+00 0.726582E+03 -0.253710E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.115661E-01 -0.253717E+00 0.728189E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630592346E-02 0.4825547430E-05 0.7367315218E-07 + 0.4825547430E-05 -0.4628974121E-02 0.1616383908E-05 + 0.7367315218E-07 0.1616383908E-05 -0.4639212773E-02 + Position (normalized), move_x, move_y, move_z + 29 0.000588495169464 0.997968529734219 0.993524434443267 1 1 1 + 29 0.158196779166418 0.164185857856521 0.987036165326747 1 1 1 + 29 0.160168685033837 0.989077982886358 0.244955867414792 1 1 1 + 29 0.003292149925317 0.167808422474914 0.259408620578327 1 1 1 + 29 0.978231523834462 0.999813436985921 0.481224566833054 1 1 1 + 29 0.166375985872756 0.153368999253428 0.507701426622547 1 1 1 + 29 0.175741126249438 0.993228467248500 0.745579608203970 1 1 1 + 29 0.997708276280197 0.157614196639131 0.736397694165529 1 1 1 + 29 0.993869773195192 0.319258317404061 0.018817728275519 1 1 1 + 29 0.153683596471618 0.484425459191098 0.018954122248205 1 1 1 + 29 0.166448883514032 0.335721818338137 0.285070380968247 1 1 1 + 29 0.006296380515845 0.509817981135966 0.267424154350460 1 1 1 + 29 0.998438176132616 0.332184061289837 0.502753578177030 1 1 1 + 29 0.166760082182357 0.501841918366132 0.530155136368801 1 1 1 + 29 0.184581168173048 0.326529427884740 0.742417830758754 1 1 1 + 29 0.994149734608829 0.491673764254263 0.767344593254991 1 1 1 + 29 0.993750168608248 0.677586634525021 0.001157385943933 1 1 1 + 29 0.165488837310593 0.830918546269060 0.996966125205483 1 1 1 + 29 0.174354623497073 0.668501128173274 0.277070709089930 1 1 1 + 29 0.001929577961560 0.822461131125579 0.264614827143872 1 1 1 + 29 0.999178793445495 0.661091510200891 0.524526941491523 1 1 1 + 29 0.180706887523750 0.827965083932152 0.515616651631148 1 1 1 + 29 0.160593326862667 0.653540898952809 0.774800717810145 1 1 1 + 29 0.001595688674106 0.847244336562626 0.732175206143808 1 1 1 + 29 0.331979228685414 0.008725373365681 0.014166806371957 1 1 1 + 29 0.504208119262080 0.161103266772723 0.975708384136297 1 1 1 + 29 0.503386151779685 0.005639269335875 0.245992262046734 1 1 1 + 29 0.328617650496579 0.163155654799185 0.268700785295241 1 1 1 + 29 0.345550862920106 0.006605079718567 0.494603229150370 1 1 1 + 29 0.510639848034140 0.176642377859099 0.499627916102330 1 1 1 + 29 0.514174153169265 0.000738016968435 0.723626712243628 1 1 1 + 29 0.343426494194311 0.160237480974283 0.740191384974441 1 1 1 + 29 0.328121889976334 0.316660518182720 0.018461665067149 1 1 1 + 29 0.500428685981652 0.499338619679144 0.016096948954580 1 1 1 + 29 0.503905460491667 0.326594806775806 0.230812533945496 1 1 1 + 29 0.330913986961474 0.500329303372864 0.257015817764089 1 1 1 + 29 0.348156967018207 0.332427434369037 0.505165336493236 1 1 1 + 29 0.498568320746103 0.496910072153050 0.506694976073509 1 1 1 + 29 0.500410123334976 0.336730762650008 0.775395581748692 1 1 1 + 29 0.330220077046850 0.496570839448268 0.802764779809396 1 1 1 + 29 0.334049024479298 0.673502472582014 0.029250099781591 1 1 1 + 29 0.507553249226153 0.829327485230199 0.016005855781968 1 1 1 + 29 0.498985056274443 0.666903700740298 0.275958422023910 1 1 1 + 29 0.335255851697269 0.842109684042721 0.258010026967441 1 1 1 + 29 0.335303958841684 0.655463788142036 0.539865625530606 1 1 1 + 29 0.503396829843980 0.830456021345410 0.504178177790326 1 1 1 + 29 0.499990266595921 0.661426592874034 0.774814911072867 1 1 1 + 29 0.346840126812510 0.835117085273965 0.771296377040971 1 1 1 + 29 0.663986824566725 0.000826133284255 0.982640155946713 1 1 1 + 29 0.838625526027420 0.158094876586283 0.992990431444777 1 1 1 + 29 0.821015005608341 0.009055766408972 0.239463124560198 1 1 1 + 29 0.658111443199905 0.165584261611297 0.234024998566750 1 1 1 + 29 0.675136845123873 0.006843664869991 0.490857087423014 1 1 1 + 29 0.825276056923070 0.178391290658325 0.501587652746110 1 1 1 + 29 0.826573430413571 0.996943745378438 0.742491704469762 1 1 1 + 29 0.678242582765390 0.177472493836249 0.746995207680339 1 1 1 + 29 0.679131049427249 0.339288990675166 0.995391557560013 1 1 1 + 29 0.845498146626591 0.498975963197251 0.024895800414711 1 1 1 + 29 0.821794242581417 0.323764522859456 0.258106428080106 1 1 1 + 29 0.664338894465321 0.504213471502729 0.244002419788895 1 1 1 + 29 0.664887516199646 0.347164100482393 0.507678828737884 1 1 1 + 29 0.833782142628496 0.496130781128475 0.478832255729995 1 1 1 + 29 0.834245030365112 0.338384882098989 0.755661691982291 1 1 1 + 29 0.672109607422533 0.508881684871406 0.749680116021620 1 1 1 + 29 0.671017833912080 0.665443175051978 0.998334243589138 1 1 1 + 29 0.828078656324055 0.844223943276811 0.010381026020247 1 1 1 + 29 0.828840112751635 0.669299460552218 0.242086725456597 1 1 1 + 29 0.667545494140930 0.834300880020388 0.264004092080739 1 1 1 + 29 0.668732822259148 0.662771346383593 0.498531878627326 1 1 1 + 29 0.827890155353803 0.824278336028372 0.499473623170535 1 1 1 + 29 0.836908497986979 0.672507672044217 0.761218157076265 1 1 1 + 29 0.662987520947966 0.823742226969682 0.746758323417221 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.000588495169463 -0.002031470265780 -0.006475565556732 1 1 1 + 29 0.158196779166418 0.164185857856522 -0.012963834673253 1 1 1 + 29 0.160168685033837 -0.010922017113643 0.244955867414793 1 1 1 + 29 0.003292149925316 0.167808422474914 0.259408620578328 1 1 1 + 29 -0.021768476165539 -0.000186563014079 0.481224566833054 1 1 1 + 29 0.166375985872755 0.153368999253427 0.507701426622546 1 1 1 + 29 0.175741126249438 -0.006771532751500 0.745579608203970 1 1 1 + 29 -0.002291723719803 0.157614196639130 0.736397694165529 1 1 1 + 29 -0.006130226804807 0.319258317404061 0.018817728275519 1 1 1 + 29 0.153683596471618 0.484425459191098 0.018954122248205 1 1 1 + 29 0.166448883514032 0.335721818338137 0.285070380968247 1 1 1 + 29 0.006296380515845 0.509817981135967 0.267424154350460 1 1 1 + 29 -0.001561823867385 0.332184061289838 0.502753578177029 1 1 1 + 29 0.166760082182357 0.501841918366132 0.530155136368802 1 1 1 + 29 0.184581168173049 0.326529427884741 0.742417830758755 1 1 1 + 29 -0.005850265391171 0.491673764254262 0.767344593254991 1 1 1 + 29 -0.006249831391751 0.677586634525021 0.001157385943934 1 1 1 + 29 0.165488837310594 0.830918546269061 -0.003033874794518 1 1 1 + 29 0.174354623497072 0.668501128173274 0.277070709089930 1 1 1 + 29 0.001929577961559 0.822461131125579 0.264614827143872 1 1 1 + 29 -0.000821206554504 0.661091510200892 0.524526941491523 1 1 1 + 29 0.180706887523750 0.827965083932152 0.515616651631147 1 1 1 + 29 0.160593326862666 0.653540898952809 0.774800717810145 1 1 1 + 29 0.001595688674105 0.847244336562626 0.732175206143809 1 1 1 + 29 0.331979228685414 0.008725373365680 0.014166806371957 1 1 1 + 29 0.504208119262080 0.161103266772723 -0.024291615863701 1 1 1 + 29 0.503386151779685 0.005639269335874 0.245992262046734 1 1 1 + 29 0.328617650496578 0.163155654799184 0.268700785295242 1 1 1 + 29 0.345550862920107 0.006605079718568 0.494603229150370 1 1 1 + 29 0.510639848034139 0.176642377859098 0.499627916102331 1 1 1 + 29 0.514174153169265 0.000738016968435 0.723626712243628 1 1 1 + 29 0.343426494194311 0.160237480974283 0.740191384974443 1 1 1 + 29 0.328121889976333 0.316660518182720 0.018461665067148 1 1 1 + 29 0.500428685981653 0.499338619679145 0.016096948954580 1 1 1 + 29 0.503905460491668 0.326594806775806 0.230812533945496 1 1 1 + 29 0.330913986961474 0.500329303372864 0.257015817764088 1 1 1 + 29 0.348156967018207 0.332427434369036 0.505165336493235 1 1 1 + 29 0.498568320746104 0.496910072153050 0.506694976073509 1 1 1 + 29 0.500410123334975 0.336730762650008 0.775395581748691 1 1 1 + 29 0.330220077046850 0.496570839448267 0.802764779809395 1 1 1 + 29 0.334049024479298 0.673502472582015 0.029250099781591 1 1 1 + 29 0.507553249226153 0.829327485230198 0.016005855781968 1 1 1 + 29 0.498985056274443 0.666903700740298 0.275958422023910 1 1 1 + 29 0.335255851697268 0.842109684042720 0.258010026967441 1 1 1 + 29 0.335303958841684 0.655463788142034 0.539865625530605 1 1 1 + 29 0.503396829843980 0.830456021345411 0.504178177790326 1 1 1 + 29 0.499990266595921 0.661426592874035 0.774814911072866 1 1 1 + 29 0.346840126812509 0.835117085273965 0.771296377040970 1 1 1 + 29 0.663986824566724 0.000826133284255 -0.017359844053286 1 1 1 + 29 0.838625526027420 0.158094876586282 -0.007009568555223 1 1 1 + 29 0.821015005608341 0.009055766408972 0.239463124560199 1 1 1 + 29 0.658111443199905 0.165584261611296 0.234024998566750 1 1 1 + 29 0.675136845123874 0.006843664869991 0.490857087423015 1 1 1 + 29 0.825276056923070 0.178391290658325 0.501587652746110 1 1 1 + 29 0.826573430413571 -0.003056254621561 0.742491704469762 1 1 1 + 29 0.678242582765391 0.177472493836250 0.746995207680337 1 1 1 + 29 0.679131049427250 0.339288990675167 -0.004608442439987 1 1 1 + 29 0.845498146626592 0.498975963197251 0.024895800414711 1 1 1 + 29 0.821794242581418 0.323764522859457 0.258106428080105 1 1 1 + 29 0.664338894465321 0.504213471502729 0.244002419788895 1 1 1 + 29 0.664887516199646 0.347164100482393 0.507678828737884 1 1 1 + 29 0.833782142628496 0.496130781128475 0.478832255729995 1 1 1 + 29 0.834245030365112 0.338384882098989 0.755661691982293 1 1 1 + 29 0.672109607422532 0.508881684871406 0.749680116021619 1 1 1 + 29 0.671017833912079 0.665443175051978 -0.001665756410861 1 1 1 + 29 0.828078656324056 0.844223943276810 0.010381026020247 1 1 1 + 29 0.828840112751635 0.669299460552218 0.242086725456597 1 1 1 + 29 0.667545494140928 0.834300880020388 0.264004092080739 1 1 1 + 29 0.668732822259149 0.662771346383594 0.498531878627326 1 1 1 + 29 0.827890155353803 0.824278336028372 0.499473623170535 1 1 1 + 29 0.836908497986978 0.672507672044217 0.761218157076265 1 1 1 + 29 0.662987520947965 0.823742226969681 0.746758323417221 1 1 1 + Force (-force, eV/Angstrom) + 29 0.068636211321823 0.147510944218117 -0.294056016984143 + 29 -0.395959731528065 0.159703631819159 -0.419212961209377 + 29 -0.034884980748770 -0.561168023566352 -0.553578824399706 + 29 0.195851682107586 0.377522936056696 0.147779716480509 + 29 -0.762520300728468 -0.013552730386242 -0.250377881132332 + 29 0.151258201102029 -0.246100609979756 0.212834129475240 + 29 0.045412408783184 -0.335829604836289 -0.305576201845636 + 29 0.023522090437966 -0.308651060532209 -0.251534700262610 + 29 -0.235454003878837 -0.664917753178002 0.458445919904991 + 29 -0.399790899773466 -0.317148606510694 0.155810999446028 + 29 -0.245405898251637 0.243539823944467 0.626411720648219 + 29 -0.001704112037689 0.277499064848927 0.128341764016576 + 29 -0.054448281051646 -0.132128783307620 -0.376458224401574 + 29 -0.207529967157261 0.345332703930937 0.510080569193029 + 29 0.971939185006458 0.075953174715985 -0.325331332304270 + 29 -0.250593660682563 -0.142746418930866 0.236365581385985 + 29 -0.344379507800277 0.347676212005054 -0.144190214123288 + 29 -0.077392557908698 -0.088233400481988 -0.195614563621179 + 29 0.168291344429450 0.104641207981016 0.364396781478007 + 29 0.080560995825708 -0.293331908761715 0.101818322889200 + 29 -0.102699380530708 -0.309460909476540 0.348246563746323 + 29 0.251067439612456 -0.188380467400368 -0.019866913201495 + 29 -0.334973603681629 -0.681351202186801 -0.027701094171089 + 29 0.118055202043022 0.719632621755684 -0.539190525406976 + 29 -0.055954992136036 0.370930070454440 0.522359286440542 + 29 0.029693255417757 -0.047913929770658 -0.722870430018797 + 29 -0.073057308128115 0.272553066047473 -0.114428239855264 + 29 -0.099978488630697 -0.299120143167340 0.546839724207437 + 29 0.428910119288632 0.792026576748524 -0.351066954364587 + 29 -0.055052621337821 0.184785577866887 -0.005362308236443 + 29 0.322873080282288 -0.038198306698955 -0.765519591414823 + 29 0.365849240985561 -0.116023373081661 -0.406047548837822 + 29 0.109356009276458 -0.355188418195660 0.195597994386742 + 29 -0.115686471224175 -0.281739463375506 -0.012131673168782 + 29 0.103033219864942 -0.264987310030166 -0.625895251120664 + 29 -0.065719851913942 0.293323458977061 -0.177231812078410 + 29 0.446419783575438 -0.212873200697300 0.095260448290978 + 29 -0.160867319563513 -0.175658246886931 -0.174887942963027 + 29 -0.079854938133102 -0.219185926916772 0.737425113201200 + 29 -0.079952673585441 -0.159025947133810 0.893732940973727 + 29 0.044739135586487 0.322866361668441 0.561490105590582 + 29 0.159990125544255 -0.310467230187313 0.073148398600314 + 29 0.265716083603203 0.040210469934136 0.702020786120409 + 29 -0.160072838132682 0.378186657053937 0.068012536157930 + 29 -0.026676680242553 -0.341872612555677 0.488537383992837 + 29 0.341951336372442 -0.032026031808670 0.003957450504337 + 29 0.081680840992402 0.001196007887118 0.511995880906336 + 29 0.298677201938206 -0.071693652370817 0.313571339527363 + 29 0.062893064349162 0.152340031340034 -0.332693433805114 + 29 0.334179536049830 -0.454632406054628 -0.077451236626726 + 29 -0.698158030937214 0.252425164461469 -0.205945920275803 + 29 -0.547275713403623 -0.236358976144664 -0.060910834212500 + 29 0.423624984557779 0.255102683454660 -0.201838814753177 + 29 -0.353504265544758 0.551850289541138 0.174416016690085 + 29 -0.165116217063305 0.029977979713813 -0.083533316854706 + 29 0.772140018021779 0.416766264083080 -0.140744039375625 + 29 0.508012996463967 0.139229323766594 -0.186323636057356 + 29 0.384984756532472 0.067609151370348 0.535078507169995 + 29 -0.566117565538694 -0.332187673680983 0.519830757755346 + 29 -0.030283355292616 0.354262799621660 -0.321893593048931 + 29 0.229513728270675 0.446046828282449 0.101037593896431 + 29 -0.024348909418191 -0.412228192248472 -0.932624216909223 + 29 -0.314828427454086 0.008278875283808 0.151497303231243 + 29 -0.036915128003704 0.442502468464509 -0.302931463395271 + 29 0.070787112672971 -0.082227340627392 -0.460809602524431 + 29 -0.208253865491619 0.513122313303377 0.408132286713168 + 29 -0.309544022691042 -0.028852432721274 -0.513581011752279 + 29 0.225303996310002 0.001981681271629 0.578293109803139 + 29 0.047039256594733 0.183180971257185 -0.316466983520177 + 29 -0.319232889159913 -0.364432303711216 -0.082138592803678 + 29 0.072062251167728 0.282434661443779 0.143196891933522 + 29 -0.237421908877454 -0.447195368286113 -0.213340322351051 + Velocity (bohr/fs) + 29 0.004457484031402 -0.001563320379609 -0.006593340954701 + 29 0.005942272455739 -0.017504025507615 0.002540020200581 + 29 0.003116005832742 0.005002508708533 0.004123267215560 + 29 -0.009471523881883 -0.000129574656419 -0.003427248311444 + 29 -0.001363171477847 0.002321588596780 0.000386353347432 + 29 0.004139954865850 -0.003713273317819 0.007849753982805 + 29 0.001852347376522 0.003774403371028 0.011557251491501 + 29 -0.010850057550214 -0.006738385974121 0.005143694838982 + 29 -0.004023508345189 0.007234016628328 0.001677066237213 + 29 0.006568597498323 0.000053975431510 -0.003540997536824 + 29 -0.005373720763313 0.000292927599228 -0.000001354656339 + 29 0.000802099141517 -0.002259753222656 0.005143611015380 + 29 -0.003858101360378 -0.001990804730327 -0.001291276360584 + 29 0.008887585446990 0.003421766758419 0.000534836394503 + 29 -0.007330235163610 -0.011963585360868 0.005799043999977 + 29 0.007758194965851 0.005317006993995 0.005782371146587 + 29 -0.000473610342663 -0.003986345478776 0.008352773437211 + 29 0.005899297074249 0.006323230716997 0.001959971789177 + 29 -0.001171784844094 0.000958671858275 0.000508300650471 + 29 0.009097662306205 -0.004373930747665 -0.001396733080955 + 29 0.002492506557614 0.003702909783446 0.004368288508189 + 29 -0.001837697534944 -0.003402068888876 0.014503403335721 + 29 0.011866073760417 0.001036080839538 0.006609884367455 + 29 0.004590310797328 -0.006646993678364 0.007625410075395 + 29 -0.007869600558117 -0.007393464063563 -0.004181694719249 + 29 -0.004929190158133 0.004082498532329 0.006578338815393 + 29 -0.006135359362263 0.010445230745565 0.009494240901984 + 29 0.006926160497588 -0.001563161161247 -0.005510055896997 + 29 0.001346130494671 -0.007285132251127 0.000754248347852 + 29 -0.001552114630627 0.001433726725799 0.007930971429569 + 29 -0.000518427474368 0.012288626386121 0.004486163169633 + 29 -0.000649867847421 0.006590026683673 -0.004782296252155 + 29 0.000813524894053 0.001381502226834 -0.001184755901108 + 29 -0.001829022227051 0.012271573854480 -0.000842494114295 + 29 -0.003839406749997 -0.003384021648990 0.010394924051987 + 29 -0.001247803577027 -0.005889152641863 -0.001861269995823 + 29 0.002281739656903 -0.009779621229146 0.008011099273208 + 29 0.010343111307287 0.012067694332122 -0.000136269251519 + 29 -0.004804982770418 -0.001483706832763 -0.000062316481851 + 29 -0.008760892556666 0.004823473375749 0.011501312467077 + 29 -0.009431842665921 -0.006534760072162 -0.000801780204947 + 29 0.000655735027982 -0.000442375469113 -0.001431779881425 + 29 0.002880935972598 -0.000508729530159 0.003050934830770 + 29 0.003795336592580 -0.002071912894061 -0.008579098451594 + 29 -0.007450346942616 0.003345963803460 0.010593273104784 + 29 0.005460770268197 -0.011494777502055 0.004871719090966 + 29 0.009601052577263 0.002216228987374 0.001252803000793 + 29 -0.004575792389658 0.002345273334262 0.005162448880622 + 29 0.005171205242318 -0.003577667746016 0.003740680603766 + 29 0.001034079944664 0.003074547598806 -0.012058750887767 + 29 0.005480523678304 0.000838864555267 0.009166663634634 + 29 0.012437958695463 0.002443565066804 -0.008276597662375 + 29 -0.004918902519515 -0.003185909454461 0.002494510483638 + 29 0.002529245919092 0.004415304589766 -0.001968264736375 + 29 0.008729894336802 0.009415854521373 0.002265973150572 + 29 -0.000951313925873 -0.008367835144538 -0.010599488110973 + 29 -0.002498891622112 0.013045723988319 0.000161150155809 + 29 -0.005515057545194 -0.001420965254891 0.004105341424976 + 29 0.007443316319126 0.002220779757575 0.003824078394185 + 29 0.009668705732413 -0.007452124029087 0.009043582392592 + 29 0.004286053360413 0.000020372384249 -0.008452103238936 + 29 -0.006191482698897 0.002294061865871 0.003406034971241 + 29 -0.000477660968661 -0.004710232909715 -0.002412623582078 + 29 0.007262080496009 -0.006846341770970 0.013076546696053 + 29 -0.008513521247166 0.001076865564888 0.013150960167994 + 29 -0.005377754599379 0.001611268727677 -0.009715177339916 + 29 0.001900744838462 -0.009497621437808 0.003456745762957 + 29 0.005454271371656 -0.008733231040820 -0.004908729747309 + 29 -0.009075465686322 0.004139838581310 0.006029751490891 + 29 -0.013388380788985 0.005930643235625 0.003779507266629 + 29 0.007835130269202 -0.002156060871399 -0.005372152233580 + 29 -0.002024221985613 -0.015104365348659 -0.011073659278506 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459054E+06 + 29 0.1661903688E+03 -0.1678614926E+04 0.1899790177E+02 + 29 0.1661905275E+03 -0.1678811570E+04 0.1899796105E+02 + 29 0.1661694002E+03 -0.1678659726E+04 0.1899903482E+02 + 29 0.1661772328E+03 -0.1678420975E+04 0.1900280453E+02 + 29 0.1662033783E+03 -0.1678520275E+04 0.1900129655E+02 + 29 0.1661846926E+03 -0.1678353168E+04 0.1900249573E+02 + 29 0.1662023275E+03 -0.1678394343E+04 0.1900301995E+02 + 29 0.1661826241E+03 -0.1678826183E+04 0.1899464229E+02 + 29 0.1662164939E+03 -0.1678666656E+04 0.1899864519E+02 + 29 0.1662003622E+03 -0.1678845333E+04 0.1899722080E+02 + 29 0.1661756533E+03 -0.1678510191E+04 0.1900165932E+02 + 29 0.1662310114E+03 -0.1678545816E+04 0.1899984975E+02 + 29 0.1661651228E+03 -0.1678454202E+04 0.1900031379E+02 + 29 0.1662267239E+03 -0.1678353642E+04 0.1900275239E+02 + 29 0.1662086293E+03 -0.1678855683E+04 0.1899629276E+02 + 29 0.1661741272E+03 -0.1678509891E+04 0.1900123099E+02 + 29 0.1662088270E+03 -0.1678546149E+04 0.1900021331E+02 + 29 0.1661567340E+03 -0.1678475413E+04 0.1900215940E+02 + 29 0.1661965989E+03 -0.1678669263E+04 0.1899753718E+02 + 29 0.1661739361E+03 -0.1678818383E+04 0.1899622416E+02 + 29 0.1661924229E+03 -0.1678511584E+04 0.1899985455E+02 + 29 0.1662011254E+03 -0.1678908629E+04 0.1899583316E+02 + 29 0.1662169580E+03 -0.1678481702E+04 0.1900107601E+02 + 29 0.1661835849E+03 -0.1678554579E+04 0.1899925460E+02 + 29 0.1661873784E+03 -0.1678868050E+04 0.1899485127E+02 + 29 0.1662269316E+03 -0.1678252332E+04 0.1900358063E+02 + 29 0.1661757809E+03 -0.1678443808E+04 0.1899867710E+02 + 29 0.1662449661E+03 -0.1678561250E+04 0.1899908146E+02 + 29 0.1662535700E+03 -0.1678098064E+04 0.1900583946E+02 + 29 0.1661968778E+03 -0.1678459269E+04 0.1899845079E+02 + 29 0.1662146366E+03 -0.1678369608E+04 0.1900075833E+02 + 29 0.1662100783E+03 -0.1678234503E+04 0.1900236282E+02 + 29 0.1661687026E+03 -0.1678473342E+04 0.1900161292E+02 + 29 0.1662353100E+03 -0.1678216426E+04 0.1900528551E+02 + 29 0.1661792265E+03 -0.1678583850E+04 0.1899674175E+02 + 29 0.1661506477E+03 -0.1678750631E+04 0.1899697063E+02 + 29 0.1662270345E+03 -0.1678614091E+04 0.1899831592E+02 + 29 0.1661979825E+03 -0.1678681377E+04 0.1899965798E+02 + 29 0.1661758611E+03 -0.1678605210E+04 0.1899606465E+02 + 29 0.1662305973E+03 -0.1678429183E+04 0.1900109019E+02 + 29 0.1661900659E+03 -0.1678390194E+04 0.1900293509E+02 + 29 0.1661685246E+03 -0.1678641532E+04 0.1899767638E+02 + 29 0.1661997479E+03 -0.1678472673E+04 0.1899907431E+02 + 29 0.1662038858E+03 -0.1678450820E+04 0.1900121427E+02 + 29 0.1661924846E+03 -0.1678686278E+04 0.1899836900E+02 + 29 0.1661959336E+03 -0.1678472495E+04 0.1899975127E+02 + 29 0.1662136074E+03 -0.1678328345E+04 0.1900196990E+02 + 29 0.1661470449E+03 -0.1678834882E+04 0.1899572773E+02 + 29 0.1661850859E+03 -0.1678225485E+04 0.1900340340E+02 + 29 0.1662197077E+03 -0.1678340004E+04 0.1899947342E+02 + 29 0.1662663191E+03 -0.1678358349E+04 0.1899995826E+02 + 29 0.1662367415E+03 -0.1678208611E+04 0.1900263432E+02 + 29 0.1662342382E+03 -0.1678372855E+04 0.1899907524E+02 + 29 0.1662646233E+03 -0.1678149245E+04 0.1900161220E+02 + 29 0.1661901034E+03 -0.1678323491E+04 0.1900069297E+02 + 29 0.1662218061E+03 -0.1678137462E+04 0.1900234793E+02 + 29 0.1661829726E+03 -0.1678376320E+04 0.1900066884E+02 + 29 0.1661905174E+03 -0.1678385394E+04 0.1900025039E+02 + 29 0.1662533696E+03 -0.1678450031E+04 0.1899931633E+02 + 29 0.1661884591E+03 -0.1678229480E+04 0.1900269656E+02 + 29 0.1662106436E+03 -0.1678403723E+04 0.1899949656E+02 + 29 0.1662088116E+03 -0.1678586814E+04 0.1899680270E+02 + 29 0.1662050550E+03 -0.1678194462E+04 0.1900457560E+02 + 29 0.1661708854E+03 -0.1678718723E+04 0.1899665050E+02 + 29 0.1662129783E+03 -0.1678308540E+04 0.1900012861E+02 + 29 0.1661787075E+03 -0.1678641322E+04 0.1899718004E+02 + 29 0.1662199191E+03 -0.1678064939E+04 0.1900511953E+02 + 29 0.1662027493E+03 -0.1678332327E+04 0.1900005916E+02 + 29 0.1662139418E+03 -0.1678199712E+04 0.1900112002E+02 + 29 0.1661930498E+03 -0.1678193011E+04 0.1900343487E+02 + 29 0.1662051978E+03 -0.1678645980E+04 0.1899818650E+02 + 29 0.1661800364E+03 -0.1678409759E+04 0.1899974701E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8200000000E+02, Etot,Ep,Ek (eV) = -0.3576714585E+06 -0.3576794983E+06 0.8039793467E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8200000000E+02 0.86387E+03 0.30000E+03 0.30471E+03 0.10000E+03 0.24986E+05 + TOTAL MOMENTUM + 0.22212E+01 -0.20404E+01 0.92678E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1587919671E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726851E+03 -0.651878E+00 -0.183807E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.651879E+00 0.726583E+03 -0.240892E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.183517E-01 -0.240866E+00 0.728182E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630690263E-02 0.4153048786E-05 0.1170092001E-06 + 0.4153048786E-05 -0.4628981219E-02 0.1534615971E-05 + 0.1170092001E-06 0.1534615971E-05 -0.4639171587E-02 + Position (normalized), move_x, move_y, move_z + 29 0.000805933963412 0.997891070964996 0.993044011805738 1 1 1 + 29 0.158490053278320 0.163329001277716 0.987226825184945 1 1 1 + 29 0.160321264775432 0.989326468126385 0.245264038903662 1 1 1 + 29 0.002827735398011 0.167799449616557 0.259155743445445 1 1 1 + 29 0.978170209417396 0.999927030014748 0.481255523536011 1 1 1 + 29 0.166577323858473 0.153189183739039 0.508274836329188 1 1 1 + 29 0.175831366856110 0.993415337914420 0.746430331398043 1 1 1 + 29 0.997177671967839 0.157286925881086 0.736777529888645 1 1 1 + 29 0.993674716444341 0.319616622099151 0.018935905905968 1 1 1 + 29 0.154007517269059 0.484430314233825 0.018692819434948 1 1 1 + 29 0.166187886834668 0.335734437153857 0.285063715444768 1 1 1 + 29 0.006335605618992 0.509705566633037 0.267800001979188 1 1 1 + 29 0.998249940939715 0.332087657736959 0.502662832000925 1 1 1 + 29 0.167196030611976 0.502006789197224 0.530189010388002 1 1 1 + 29 0.184216014015489 0.325944018790369 0.742846498309305 1 1 1 + 29 0.994530770090106 0.491934700763191 0.767766150317746 1 1 1 + 29 0.993729421218159 0.677389319602157 0.001771425641284 1 1 1 + 29 0.165777784239416 0.831228294313951 0.997111904960434 1 1 1 + 29 0.174296160984502 0.668547264680463 0.277104164270456 1 1 1 + 29 0.002373783452386 0.822249347308447 0.264511334183281 1 1 1 + 29 0.999301365317853 0.661274701404742 0.524843627831392 1 1 1 + 29 0.180615291277662 0.827800079289822 0.516680428111781 1 1 1 + 29 0.161175778861210 0.653596312475348 0.775285726342288 1 1 1 + 29 0.001819275784380 0.846914348015795 0.732740047076360 1 1 1 + 29 0.331594888989957 0.008361327998633 0.013854677508583 1 1 1 + 29 0.503966932457496 0.161303187664527 0.976198366275491 1 1 1 + 29 0.503086715552580 0.006148013372769 0.246689696231343 1 1 1 + 29 0.328956956778047 0.163081324936418 0.268290988014111 1 1 1 + 29 0.345613675550076 0.006243387817145 0.494662219892334 1 1 1 + 29 0.510564352637429 0.176711178889930 0.500209568855200 1 1 1 + 29 0.514146551892174 0.001339052901570 0.723963717344192 1 1 1 + 29 0.343392166708502 0.160560466397859 0.739844944368179 1 1 1 + 29 0.328160897559947 0.316730539467349 0.018372733866352 1 1 1 + 29 0.500340076785181 0.499940523845244 0.016035294072441 1 1 1 + 29 0.503717038741404 0.326431219770487 0.231581378624160 1 1 1 + 29 0.330853443332854 0.500039343430895 0.256881184297244 1 1 1 + 29 0.348265397549157 0.331950813741173 0.505751810457332 1 1 1 + 29 0.499075101150297 0.497501267702545 0.506686816346305 1 1 1 + 29 0.500175774346356 0.336659758575615 0.775383282086612 1 1 1 + 29 0.329792331376600 0.496807761743693 0.803598829446667 1 1 1 + 29 0.333587605892078 0.673180743595692 0.029185417717152 1 1 1 + 29 0.507584188906491 0.829308027873401 0.015900093282508 1 1 1 + 29 0.499124043226726 0.666878548865532 0.276174795422770 1 1 1 + 29 0.335442517537332 0.842005749098555 0.257380188842376 1 1 1 + 29 0.334939911105674 0.655629755392055 0.540637333881359 1 1 1 + 29 0.503661407544709 0.829894286004309 0.504535390776457 1 1 1 + 29 0.500459074112459 0.661534931993404 0.774901415173111 1 1 1 + 29 0.346614337295022 0.835232242504469 0.771671664477537 1 1 1 + 29 0.664239196049986 0.000650162923338 0.982917956102769 1 1 1 + 29 0.838673745054288 0.158248362764502 0.992106947112519 1 1 1 + 29 0.821287817452516 0.009095013015444 0.240137496051589 1 1 1 + 29 0.658723337229408 0.165705374854136 0.233418694929413 1 1 1 + 29 0.674893408411740 0.006686128752053 0.491042131385130 1 1 1 + 29 0.825402177577965 0.178603290604920 0.501441487057853 1 1 1 + 29 0.827001373213019 0.997403860199830 0.742658749154909 1 1 1 + 29 0.678190678900516 0.177060492897232 0.746219397923559 1 1 1 + 29 0.679005333010394 0.339925799868066 0.995405328159719 1 1 1 + 29 0.845225834983417 0.498906022281115 0.025191245821712 1 1 1 + 29 0.822162089134620 0.323875414191179 0.258381407646415 1 1 1 + 29 0.664811791845770 0.503846674828022 0.244668980835744 1 1 1 + 29 0.665095449818919 0.347161979412208 0.507057957290728 1 1 1 + 29 0.833479622250367 0.496245814426304 0.479091804149511 1 1 1 + 29 0.834223878439934 0.338154549370026 0.755483180667371 1 1 1 + 29 0.672464895536934 0.508543887177885 0.750642224936850 1 1 1 + 29 0.670601128391972 0.665496395702813 0.999303464329855 1 1 1 + 29 0.827817202813878 0.844299129554508 0.009664311384357 1 1 1 + 29 0.828935199910606 0.668835340426823 0.242345600114505 1 1 1 + 29 0.667810569270675 0.833873914103140 0.263638061740737 1 1 1 + 29 0.668288810232431 0.662972455603438 0.498977371575670 1 1 1 + 29 0.827237852172783 0.824570821290250 0.499751644205770 1 1 1 + 29 0.837291039931718 0.672400292384495 0.760822703662497 1 1 1 + 29 0.662890219488728 0.823006926588393 0.745948502558067 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.000805933963411 -0.002108929035004 -0.006955988194262 1 1 1 + 29 0.158490053278319 0.163329001277716 -0.012773174815055 1 1 1 + 29 0.160321264775432 -0.010673531873616 0.245264038903662 1 1 1 + 29 0.002827735398010 0.167799449616557 0.259155743445446 1 1 1 + 29 -0.021829790582605 -0.000072969985253 0.481255523536011 1 1 1 + 29 0.166577323858473 0.153189183739039 0.508274836329187 1 1 1 + 29 0.175831366856111 -0.006584662085580 0.746430331398043 1 1 1 + 29 -0.002822328032161 0.157286925881085 0.736777529888646 1 1 1 + 29 -0.006325283555659 0.319616622099150 0.018935905905968 1 1 1 + 29 0.154007517269059 0.484430314233825 0.018692819434948 1 1 1 + 29 0.166187886834668 0.335734437153857 0.285063715444769 1 1 1 + 29 0.006335605618992 0.509705566633038 0.267800001979188 1 1 1 + 29 -0.001750059060286 0.332087657736959 0.502662832000925 1 1 1 + 29 0.167196030611976 0.502006789197225 0.530189010388003 1 1 1 + 29 0.184216014015490 0.325944018790371 0.742846498309305 1 1 1 + 29 -0.005469229909894 0.491934700763190 0.767766150317746 1 1 1 + 29 -0.006270578781840 0.677389319602156 0.001771425641285 1 1 1 + 29 0.165777784239417 0.831228294313952 -0.002888095039566 1 1 1 + 29 0.174296160984502 0.668547264680463 0.277104164270457 1 1 1 + 29 0.002373783452385 0.822249347308447 0.264511334183281 1 1 1 + 29 -0.000698634682146 0.661274701404743 0.524843627831392 1 1 1 + 29 0.180615291277662 0.827800079289823 0.516680428111780 1 1 1 + 29 0.161175778861209 0.653596312475347 0.775285726342288 1 1 1 + 29 0.001819275784379 0.846914348015795 0.732740047076360 1 1 1 + 29 0.331594888989957 0.008361327998632 0.013854677508584 1 1 1 + 29 0.503966932457495 0.161303187664527 -0.023801633724507 1 1 1 + 29 0.503086715552580 0.006148013372768 0.246689696231343 1 1 1 + 29 0.328956956778047 0.163081324936417 0.268290988014111 1 1 1 + 29 0.345613675550076 0.006243387817147 0.494662219892334 1 1 1 + 29 0.510564352637428 0.176711178889930 0.500209568855200 1 1 1 + 29 0.514146551892175 0.001339052901570 0.723963717344192 1 1 1 + 29 0.343392166708501 0.160560466397859 0.739844944368180 1 1 1 + 29 0.328160897559946 0.316730539467349 0.018372733866352 1 1 1 + 29 0.500340076785182 0.499940523845245 0.016035294072441 1 1 1 + 29 0.503717038741405 0.326431219770487 0.231581378624161 1 1 1 + 29 0.330853443332854 0.500039343430896 0.256881184297243 1 1 1 + 29 0.348265397549157 0.331950813741172 0.505751810457332 1 1 1 + 29 0.499075101150298 0.497501267702545 0.506686816346305 1 1 1 + 29 0.500175774346356 0.336659758575615 0.775383282086611 1 1 1 + 29 0.329792331376600 0.496807761743692 0.803598829446666 1 1 1 + 29 0.333587605892078 0.673180743595693 0.029185417717152 1 1 1 + 29 0.507584188906491 0.829308027873400 0.015900093282508 1 1 1 + 29 0.499124043226726 0.666878548865532 0.276174795422770 1 1 1 + 29 0.335442517537331 0.842005749098555 0.257380188842376 1 1 1 + 29 0.334939911105674 0.655629755392054 0.540637333881359 1 1 1 + 29 0.503661407544709 0.829894286004310 0.504535390776457 1 1 1 + 29 0.500459074112458 0.661534931993405 0.774901415173110 1 1 1 + 29 0.346614337295021 0.835232242504469 0.771671664477537 1 1 1 + 29 0.664239196049984 0.000650162923338 -0.017082043897230 1 1 1 + 29 0.838673745054288 0.158248362764501 -0.007893052887482 1 1 1 + 29 0.821287817452517 0.009095013015445 0.240137496051589 1 1 1 + 29 0.658723337229407 0.165705374854135 0.233418694929414 1 1 1 + 29 0.674893408411741 0.006686128752053 0.491042131385131 1 1 1 + 29 0.825402177577965 0.178603290604920 0.501441487057853 1 1 1 + 29 0.827001373213020 -0.002596139800169 0.742658749154909 1 1 1 + 29 0.678190678900517 0.177060492897233 0.746219397923557 1 1 1 + 29 0.679005333010395 0.339925799868067 -0.004594671840280 1 1 1 + 29 0.845225834983418 0.498906022281114 0.025191245821712 1 1 1 + 29 0.822162089134621 0.323875414191179 0.258381407646415 1 1 1 + 29 0.664811791845769 0.503846674828022 0.244668980835745 1 1 1 + 29 0.665095449818919 0.347161979412208 0.507057957290728 1 1 1 + 29 0.833479622250367 0.496245814426304 0.479091804149512 1 1 1 + 29 0.834223878439934 0.338154549370027 0.755483180667373 1 1 1 + 29 0.672464895536933 0.508543887177885 0.750642224936850 1 1 1 + 29 0.670601128391971 0.665496395702813 -0.000696535670145 1 1 1 + 29 0.827817202813879 0.844299129554507 0.009664311384357 1 1 1 + 29 0.828935199910606 0.668835340426823 0.242345600114505 1 1 1 + 29 0.667810569270674 0.833873914103141 0.263638061740737 1 1 1 + 29 0.668288810232432 0.662972455603439 0.498977371575670 1 1 1 + 29 0.827237852172783 0.824570821290251 0.499751644205770 1 1 1 + 29 0.837291039931718 0.672400292384495 0.760822703662497 1 1 1 + 29 0.662890219488727 0.823006926588391 0.745948502558066 1 1 1 + Force (-force, eV/Angstrom) + 29 0.098849831166110 0.153319804876260 -0.337422372951790 + 29 -0.359554659726081 0.073125845503031 -0.430304534559241 + 29 -0.021505670042686 -0.546622884936228 -0.560718528621094 + 29 0.151629900765627 0.379536902676273 0.142868763448279 + 29 -0.783744439365964 0.019145674523816 -0.259672008141752 + 29 0.177343898190309 -0.255363126634224 0.259078458051001 + 29 0.049098310882542 -0.317704111934087 -0.248573143727055 + 29 -0.047761013591133 -0.348987045101999 -0.221875341069566 + 29 -0.277598767902787 -0.631375099043307 0.463193341573751 + 29 -0.359557339200058 -0.306799825281493 0.109949991806513 + 29 -0.269806035311624 0.262288109823965 0.614101374747525 + 29 -0.005580464300425 0.271141621096507 0.138675140097636 + 29 -0.082947112002355 -0.147868186136795 -0.398707407761664 + 29 -0.179197422706492 0.382350501076905 0.497042224128043 + 29 0.964250245788351 0.027279443961314 -0.311301249310180 + 29 -0.224941992278385 -0.116194313735149 0.250936576433206 + 29 -0.361578217480568 0.333103491847956 -0.115910538939483 + 29 -0.050017386859346 -0.057701762418154 -0.208109598911149 + 29 0.152831715924897 0.110325178006504 0.351507857790399 + 29 0.123229468429361 -0.319229289409731 0.072307753790843 + 29 -0.109424731106148 -0.293873887172714 0.362766676501057 + 29 0.233668784316065 -0.200236086201562 0.031889785450012 + 29 -0.267748112649345 -0.694112414209976 -0.026827633375858 + 29 0.147530995656427 0.693263321328947 -0.514233929882496 + 29 -0.120704560226873 0.341966007271038 0.502254675398510 + 29 0.013017627558311 -0.028649995914338 -0.713647246864972 + 29 -0.116778556115787 0.316796933400456 -0.068681853444919 + 29 -0.064101155965638 -0.303173971412429 0.521151448957166 + 29 0.443451906921474 0.780911280725128 -0.365545287828870 + 29 -0.079827064033579 0.189757112734725 0.040252328896793 + 29 0.320720388973214 0.034517220837202 -0.762575012661765 + 29 0.359739583201942 -0.072203083854893 -0.446428159904980 + 29 0.120313957025882 -0.344056412163556 0.183433908917970 + 29 -0.132338053916219 -0.220315525466179 -0.049695360705828 + 29 0.083089514703867 -0.295395054694099 -0.585964666216902 + 29 -0.079416768605416 0.281814130971290 -0.205204249262346 + 29 0.464462003960455 -0.285952980957437 0.136020981699978 + 29 -0.108923716101570 -0.120712183202637 -0.186881932709049 + 29 -0.105637542644388 -0.244378810772828 0.726899923421023 + 29 -0.123059371322795 -0.120127569986673 0.936260198396399 + 29 -0.001401592300238 0.292120687092300 0.543634661331757 + 29 0.166850875518985 -0.326451031827071 0.061846068755504 + 29 0.292978529544682 0.047130996945830 0.730064941951232 + 29 -0.144393723182135 0.374893494994261 0.012362870054168 + 29 -0.080214168101070 -0.328440138644517 0.517736059394477 + 29 0.387616369024869 -0.094685248293001 0.010646012930131 + 29 0.138905878767143 0.015984603791407 0.523652269844537 + 29 0.255900254930706 -0.058372447416491 0.330112739123928 + 29 0.090851264491782 0.140393131857820 -0.317608657888749 + 29 0.350865410270748 -0.449264059333195 -0.143294901666015 + 29 -0.672228962255789 0.264358426982135 -0.147923973993190 + 29 -0.497839738149043 -0.230944233567016 -0.090418678190394 + 29 0.407717829415944 0.242410047679410 -0.183885678471861 + 29 -0.333839250200997 0.586114380350872 0.175347916602412 + 29 -0.119402262914650 0.096795914961782 -0.061853831642346 + 29 0.778927578154455 0.362160614146426 -0.204037370648732 + 29 0.514305488148948 0.211591996855109 -0.190724236668835 + 29 0.356909921918400 0.050459965395610 0.562851670463660 + 29 -0.548178823295051 -0.333850252884165 0.557517096277858 + 29 0.038813405788205 0.318816660551173 -0.281452465992682 + 29 0.253839466547527 0.459099918137803 0.060777457470134 + 29 -0.059744837104898 -0.419195728944500 -0.953037096733430 + 29 -0.326078987168171 -0.019364276285570 0.141071967862481 + 29 -0.021954752127505 0.401228007268552 -0.261332145095469 + 29 0.022621365662085 -0.083503324123992 -0.420957136548725 + 29 -0.238535153601638 0.534951221675723 0.372908678130231 + 29 -0.312808367557360 -0.090495620867546 -0.519284115080067 + 29 0.253739561904034 -0.042074735920803 0.573925229101352 + 29 -0.006964475794658 0.237353862732205 -0.294106219758501 + 29 -0.402401354446169 -0.351051292059337 -0.064548779168173 + 29 0.114657308775957 0.288026845129308 0.103252761036734 + 29 -0.251756575475653 -0.537399704380036 -0.298426590804273 + Velocity (bohr/fs) + 29 0.004466067107738 -0.001618105226723 -0.006550782122586 + 29 0.006094650423063 -0.017665957259853 0.002680975299148 + 29 0.003146984024207 0.005198716978272 0.004313962375997 + 29 -0.009591039262080 -0.000239534154084 -0.003494240484635 + 29 -0.001150524998093 0.002337814062877 0.000462629597244 + 29 0.004123009517753 -0.003668307576507 0.007839387852323 + 29 0.001852327305642 0.003896194020415 0.011721825495043 + 29 -0.010926161634521 -0.006693124434040 0.005249594398840 + 29 -0.003979149733354 0.007473737247688 0.001556662188892 + 29 0.006726122118809 0.000144213649455 -0.003605240609055 + 29 -0.005338956191046 0.000222242362008 -0.000179985931993 + 29 0.000809032114680 -0.002355329111317 0.005142895969494 + 29 -0.003866620212823 -0.001965092216104 -0.001189132942012 + 29 0.009008468149766 0.003342089257491 0.000393744371315 + 29 -0.007662800261225 -0.012066212715374 0.005933253488707 + 29 0.007883580136746 0.005393296532299 0.005754623091965 + 29 -0.000375433898747 -0.004113614047283 0.008451499891840 + 29 0.005960919094114 0.006390630088621 0.002032482016809 + 29 -0.001226619338252 0.000934751532693 0.000408946433965 + 29 0.009135057500407 -0.004317814570260 -0.001432051679719 + 29 0.002541334903715 0.003816947830848 0.004297954842011 + 29 -0.001920975696102 -0.003371069055794 0.014608066753762 + 29 0.012039907163601 0.001241734206917 0.006666224981155 + 29 0.004585742838971 -0.006899197659225 0.007833031300364 + 29 -0.007901893469478 -0.007550351128629 -0.004359904993083 + 29 -0.004971499824465 0.004123471503382 0.006833440446167 + 29 -0.006153032908787 0.010436994807811 0.009590255098615 + 29 0.007000595485110 -0.001487903994976 -0.005704256690413 + 29 0.001230394179423 -0.007565061928850 0.000862966304566 + 29 -0.001544079378791 0.001390313951100 0.007984127926171 + 29 -0.000614901523072 0.012379303774545 0.004739103093966 + 29 -0.000759112622900 0.006665472745356 -0.004694630514348 + 29 0.000786422627287 0.001492320883573 -0.001248023836459 + 29 -0.001806726611480 0.012433886949371 -0.000839772045543 + 29 -0.003894371799880 -0.003328156884900 0.010645675081599 + 29 -0.001236059054259 -0.006015168496036 -0.001819857042941 + 29 0.002167320361131 -0.009779537003187 0.008036565198069 + 29 0.010457833857032 0.012198895304261 -0.000085177697572 + 29 -0.004813522295574 -0.001427842429604 -0.000273621619175 + 29 -0.008795929347688 0.004899052868823 0.011322183708547 + 29 -0.009507273285896 -0.006671249915638 -0.000966788721385 + 29 0.000613483594484 -0.000353910875669 -0.001461721021842 + 29 0.002821623673588 -0.000525037774404 0.002867110129206 + 29 0.003867018665031 -0.002195548032097 -0.008653606557389 + 29 -0.007489610265840 0.003467027501632 0.010526090422713 + 29 0.005395779213867 -0.011560856163364 0.004905354472812 + 29 0.009639722069096 0.002230013045725 0.001112870500028 + 29 -0.004689213197056 0.002381206077865 0.005107635763032 + 29 0.005187002728262 -0.003646063544832 0.003861758547135 + 29 0.000943026242537 0.003227253924356 -0.012115426696979 + 29 0.005718049767595 0.000770606718198 0.009284862462242 + 29 0.012679687575928 0.002528777595170 -0.008315523507338 + 29 -0.005074691738575 -0.003280917565119 0.002568350229216 + 29 0.002646770566540 0.004283839138544 -0.002033066072499 + 29 0.008834903194242 0.009466673528527 0.002303530237066 + 29 -0.001181630653943 -0.008541377803553 -0.010627599183071 + 29 -0.002664426602703 0.013090910559888 0.000216623406827 + 29 -0.005662340433065 -0.001448389981693 0.003977366696716 + 29 0.007658366676860 0.002332973758475 0.003697004012835 + 29 0.009738405532155 -0.007603708223859 0.009196800360689 + 29 0.004247897174459 -0.000109810143328 -0.008537406213815 + 29 -0.006224793752406 0.002430607362677 0.003702537241563 + 29 -0.000388880826233 -0.004743190220805 -0.002472449209031 + 29 0.007323830595687 -0.007018054066502 0.013253722351787 + 29 -0.008589424919895 0.001108628813575 0.013374398948067 + 29 -0.005352871826268 0.001472176743090 -0.009898908287561 + 29 0.002004300840287 -0.009550109519666 0.003630826014353 + 29 0.005425305585663 -0.008791523598189 -0.005110647170558 + 29 -0.009147812178383 0.004109654996258 0.006161901125073 + 29 -0.013382687724501 0.006077171863252 0.003828354610388 + 29 0.007865721772837 -0.002254018067420 -0.005447047719194 + 29 -0.001968634592594 -0.015073396766116 -0.011081204569166 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459052E+06 + 29 0.1661936503E+03 -0.1678601812E+04 0.1899791360E+02 + 29 0.1661889294E+03 -0.1678784448E+04 0.1899769073E+02 + 29 0.1661682642E+03 -0.1678675373E+04 0.1899908962E+02 + 29 0.1661750332E+03 -0.1678400603E+04 0.1900269373E+02 + 29 0.1662017875E+03 -0.1678510385E+04 0.1900131656E+02 + 29 0.1661793331E+03 -0.1678348949E+04 0.1900226324E+02 + 29 0.1662072873E+03 -0.1678376773E+04 0.1900313386E+02 + 29 0.1661852074E+03 -0.1678800406E+04 0.1899478928E+02 + 29 0.1662120877E+03 -0.1678677933E+04 0.1899860233E+02 + 29 0.1662030780E+03 -0.1678818730E+04 0.1899752780E+02 + 29 0.1661736193E+03 -0.1678553548E+04 0.1900176978E+02 + 29 0.1662274355E+03 -0.1678536026E+04 0.1899959472E+02 + 29 0.1661653777E+03 -0.1678482651E+04 0.1900042696E+02 + 29 0.1662229000E+03 -0.1678353935E+04 0.1900261197E+02 + 29 0.1662047949E+03 -0.1678884539E+04 0.1899629904E+02 + 29 0.1661690679E+03 -0.1678509597E+04 0.1900101140E+02 + 29 0.1662057112E+03 -0.1678567894E+04 0.1900023366E+02 + 29 0.1661595715E+03 -0.1678449991E+04 0.1900207408E+02 + 29 0.1661971153E+03 -0.1678672461E+04 0.1899762735E+02 + 29 0.1661713255E+03 -0.1678824734E+04 0.1899609981E+02 + 29 0.1661921344E+03 -0.1678517113E+04 0.1899995706E+02 + 29 0.1661991823E+03 -0.1678911644E+04 0.1899582851E+02 + 29 0.1662195708E+03 -0.1678447835E+04 0.1900121866E+02 + 29 0.1661818670E+03 -0.1678560478E+04 0.1899918346E+02 + 29 0.1661906191E+03 -0.1678860126E+04 0.1899520827E+02 + 29 0.1662232368E+03 -0.1678283634E+04 0.1900357486E+02 + 29 0.1661731205E+03 -0.1678475078E+04 0.1899865196E+02 + 29 0.1662422918E+03 -0.1678568866E+04 0.1899917064E+02 + 29 0.1662496464E+03 -0.1678123184E+04 0.1900579397E+02 + 29 0.1662017622E+03 -0.1678422343E+04 0.1899858508E+02 + 29 0.1662110447E+03 -0.1678407472E+04 0.1900081070E+02 + 29 0.1662170228E+03 -0.1678231777E+04 0.1900259367E+02 + 29 0.1661697905E+03 -0.1678478175E+04 0.1900173298E+02 + 29 0.1662298626E+03 -0.1678217920E+04 0.1900505135E+02 + 29 0.1661748449E+03 -0.1678616772E+04 0.1899684532E+02 + 29 0.1661481733E+03 -0.1678744618E+04 0.1899685660E+02 + 29 0.1662246845E+03 -0.1678631654E+04 0.1899846225E+02 + 29 0.1661916445E+03 -0.1678682199E+04 0.1899929156E+02 + 29 0.1661736135E+03 -0.1678609564E+04 0.1899594282E+02 + 29 0.1662367227E+03 -0.1678435896E+04 0.1900124685E+02 + 29 0.1661903262E+03 -0.1678348946E+04 0.1900279024E+02 + 29 0.1661669767E+03 -0.1678649523E+04 0.1899758338E+02 + 29 0.1662013231E+03 -0.1678469488E+04 0.1899918393E+02 + 29 0.1661995904E+03 -0.1678446937E+04 0.1900104198E+02 + 29 0.1661936374E+03 -0.1678696614E+04 0.1899848239E+02 + 29 0.1661960710E+03 -0.1678486780E+04 0.1899969868E+02 + 29 0.1662161965E+03 -0.1678319861E+04 0.1900202447E+02 + 29 0.1661465677E+03 -0.1678817776E+04 0.1899574692E+02 + 29 0.1661805752E+03 -0.1678238746E+04 0.1900339945E+02 + 29 0.1662190729E+03 -0.1678305903E+04 0.1899931443E+02 + 29 0.1662620206E+03 -0.1678372546E+04 0.1900004019E+02 + 29 0.1662304727E+03 -0.1678212411E+04 0.1900238804E+02 + 29 0.1662311344E+03 -0.1678416413E+04 0.1899917839E+02 + 29 0.1662714215E+03 -0.1678135301E+04 0.1900171322E+02 + 29 0.1661943546E+03 -0.1678327274E+04 0.1900084878E+02 + 29 0.1662203983E+03 -0.1678163136E+04 0.1900239541E+02 + 29 0.1661795129E+03 -0.1678354348E+04 0.1900045572E+02 + 29 0.1661941625E+03 -0.1678367853E+04 0.1900030934E+02 + 29 0.1662586696E+03 -0.1678430281E+04 0.1899946032E+02 + 29 0.1661913630E+03 -0.1678207033E+04 0.1900270721E+02 + 29 0.1662117908E+03 -0.1678407326E+04 0.1899951498E+02 + 29 0.1662107717E+03 -0.1678586645E+04 0.1899683334E+02 + 29 0.1662029202E+03 -0.1678200268E+04 0.1900450546E+02 + 29 0.1661678178E+03 -0.1678743734E+04 0.1899672437E+02 + 29 0.1662109210E+03 -0.1678298755E+04 0.1900003557E+02 + 29 0.1661751353E+03 -0.1678645979E+04 0.1899706177E+02 + 29 0.1662191335E+03 -0.1678082083E+04 0.1900514297E+02 + 29 0.1662027009E+03 -0.1678337505E+04 0.1900012089E+02 + 29 0.1662206348E+03 -0.1678184179E+04 0.1900144971E+02 + 29 0.1661905849E+03 -0.1678177045E+04 0.1900318533E+02 + 29 0.1662027540E+03 -0.1678653148E+04 0.1899818605E+02 + 29 0.1661854544E+03 -0.1678368751E+04 0.1899966278E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8300000000E+02, Etot,Ep,Ek (eV) = -0.3576717122E+06 -0.3576795250E+06 0.7812787990E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8300000000E+02 0.83948E+03 0.30000E+03 0.31115E+03 0.10000E+03 0.25826E+05 + TOTAL MOMENTUM + 0.21864E+01 -0.20076E+01 0.91186E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3806435735E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726932E+03 -0.564917E+00 -0.274740E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.564915E+00 0.726688E+03 -0.214287E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.274790E-01 -0.214328E+00 0.728236E+03 + Pressure Internal(Hartree/bohr^3) + -0.4631209126E-02 0.3599021235E-05 0.1750498780E-06 + 0.3599021235E-05 -0.4629650178E-02 0.1365330945E-05 + 0.1750498780E-06 0.1365330945E-05 -0.4639514219E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001021059013236 0.997811807096692 0.992572714028088 1 1 1 + 29 0.158787080509827 0.162474810039303 0.987425666744600 1 1 1 + 29 0.160473488224869 0.989581508011386 0.245582614875893 1 1 1 + 29 0.002363203559555 0.167785222238127 0.258900965165197 1 1 1 + 29 0.978120088985068 0.000039867492376 0.481291779270306 1 1 1 + 29 0.166775322649809 0.153013702929581 0.508840360160855 1 1 1 + 29 0.175920534619247 0.993605835662565 0.747282595788969 1 1 1 + 29 0.996650015765902 0.156965929704892 0.737160373501720 1 1 1 + 29 0.993484370051423 0.319982191101706 0.019043885573531 1 1 1 + 29 0.154335059418145 0.484439427098213 0.018430340350859 1 1 1 + 29 0.165931775428547 0.335743343767120 0.285044231985924 1 1 1 + 29 0.006374739849196 0.509589854198067 0.268171332167661 1 1 1 + 29 0.998063672108982 0.331993731001048 0.502580816806540 1 1 1 + 29 0.167632603242915 0.502165618601838 0.530212340920797 1 1 1 + 29 0.183838982653866 0.325360746979140 0.743279834465788 1 1 1 + 29 0.994913303906911 0.492196135508957 0.768180644916578 1 1 1 + 29 0.993713805713019 0.677188207752390 0.002385249248716 1 1 1 + 29 0.166066186018878 0.831537514916100 0.997261411263343 1 1 1 + 29 0.174235818480713 0.668591664142887 0.277130122250471 1 1 1 + 29 0.002814359916272 0.822042926378057 0.264406773694120 1 1 1 + 29 0.999424936095783 0.661461203173558 0.525151363322400 1 1 1 + 29 0.180520830169291 0.827638576839173 0.517738962386672 1 1 1 + 29 0.161759459926885 0.653661167929636 0.775769210165412 1 1 1 + 29 0.002039843788914 0.846576110271702 0.733313216180135 1 1 1 + 29 0.331213885637542 0.007994079180608 0.013533384207624 1 1 1 + 29 0.503726601402741 0.161502648295697 0.976701170136019 1 1 1 + 29 0.502790195762528 0.006650151277994 0.247385567669380 1 1 1 + 29 0.329295697740090 0.163011542886913 0.267872051039683 1 1 1 + 29 0.345670033551171 0.005872360709340 0.494728603897125 1 1 1 + 29 0.510490295218415 0.176777037623995 0.500787877982079 1 1 1 + 29 0.514114596481032 0.001937022512859 0.724315225627185 1 1 1 + 29 0.343352969845909 0.160883069686172 0.739509332721959 1 1 1 + 29 0.328198059453031 0.316805057895619 0.018280347822649 1 1 1 + 29 0.500253694296831 0.500542911912581 0.015974943950462 1 1 1 + 29 0.503528268569961 0.326272455969139 0.232359174654792 1 1 1 + 29 0.330794267655260 0.499746700303358 0.256751422602097 1 1 1 + 29 0.348366884245934 0.331480230931568 0.506332916642261 1 1 1 + 29 0.499581221067931 0.498091604117371 0.506682601161295 1 1 1 + 29 0.499943906492275 0.336592468039840 0.775355829048002 1 1 1 + 29 0.329368141570646 0.497045340410449 0.804409706045407 1 1 1 + 29 0.333128191321816 0.672856324318528 0.029109641352950 1 1 1 + 29 0.507612668579987 0.829293206961414 0.015793491866980 1 1 1 + 29 0.499258346476422 0.666852847864077 0.276374965757387 1 1 1 + 29 0.335630394313251 0.841897032805505 0.256752800903213 1 1 1 + 29 0.334578547752510 0.655799589352898 0.541394892564656 1 1 1 + 29 0.503919441560418 0.829336287078394 0.504890844752545 1 1 1 + 29 0.500923928166721 0.661642582242633 0.774976592770488 1 1 1 + 29 0.346385950008656 0.835347718542343 0.772038432132716 1 1 1 + 29 0.664489215100425 0.000472991420609 0.983201205662461 1 1 1 + 29 0.838716863449454 0.158407454370869 0.991230260107928 1 1 1 + 29 0.821568831049537 0.009130404025474 0.240812061678253 1 1 1 + 29 0.659339542613409 0.165829188015272 0.232816890384133 1 1 1 + 29 0.674645332544360 0.006525889458464 0.491230226278915 1 1 1 + 29 0.825532411613277 0.178806204693240 0.501292281834607 1 1 1 + 29 0.827429140727113 0.997860646219929 0.742826369355965 1 1 1 + 29 0.678128135157403 0.176645213115944 0.745451193100462 1 1 1 + 29 0.678872984650140 0.340556919359099 0.995423029362132 1 1 1 + 29 0.844949716949341 0.498835678440518 0.025473646084600 1 1 1 + 29 0.822535998682893 0.323990484555070 0.258643541683974 1 1 1 + 29 0.665282114087325 0.503477009381383 0.245338562938492 1 1 1 + 29 0.665298949052178 0.347153464749311 0.506438484663799 1 1 1 + 29 0.833179236168007 0.496366199190528 0.479370173220580 1 1 1 + 29 0.834207365058948 0.337925477315280 0.755302485960217 1 1 1 + 29 0.672818961813586 0.508201946665603 0.751605662911025 1 1 1 + 29 0.670185899556971 0.665550552019083 0.000277322794252 1 1 1 + 29 0.827560200430640 0.844366531915840 0.008942878188589 1 1 1 + 29 0.829034240617303 0.668374478463364 0.242614224490630 1 1 1 + 29 0.668070965653373 0.833449371265927 0.263261599481233 1 1 1 + 29 0.667846804941778 0.663169389699754 0.499427101058374 1 1 1 + 29 0.826593966402211 0.824866944474465 0.500029819846149 1 1 1 + 29 0.837670337601572 0.672289357653579 0.760426791034806 1 1 1 + 29 0.662796847559991 0.822282283290698 0.745148407468881 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001021059013236 -0.002188192903308 -0.007427285971912 1 1 1 + 29 0.158787080509826 0.162474810039303 -0.012574333255400 1 1 1 + 29 0.160473488224869 -0.010418491988614 0.245582614875893 1 1 1 + 29 0.002363203559554 0.167785222238127 0.258900965165197 1 1 1 + 29 -0.021879911014933 0.000039867492375 0.481291779270306 1 1 1 + 29 0.166775322649809 0.153013702929580 0.508840360160855 1 1 1 + 29 0.175920534619247 -0.006394164337435 0.747282595788970 1 1 1 + 29 -0.003349984234098 0.156965929704892 0.737160373501720 1 1 1 + 29 -0.006515629948577 0.319982191101705 0.019043885573531 1 1 1 + 29 0.154335059418145 0.484439427098213 0.018430340350859 1 1 1 + 29 0.165931775428547 0.335743343767120 0.285044231985925 1 1 1 + 29 0.006374739849196 0.509589854198068 0.268171332167661 1 1 1 + 29 -0.001936327891019 0.331993731001049 0.502580816806539 1 1 1 + 29 0.167632603242915 0.502165618601838 0.530212340920797 1 1 1 + 29 0.183838982653867 0.325360746979141 0.743279834465788 1 1 1 + 29 -0.005086696093089 0.492196135508956 0.768180644916578 1 1 1 + 29 -0.006286194286980 0.677188207752389 0.002385249248717 1 1 1 + 29 0.166066186018880 0.831537514916101 -0.002738588736657 1 1 1 + 29 0.174235818480712 0.668591664142886 0.277130122250471 1 1 1 + 29 0.002814359916271 0.822042926378057 0.264406773694119 1 1 1 + 29 -0.000575063904216 0.661461203173559 0.525151363322400 1 1 1 + 29 0.180520830169292 0.827638576839173 0.517738962386671 1 1 1 + 29 0.161759459926885 0.653661167929635 0.775769210165411 1 1 1 + 29 0.002039843788913 0.846576110271702 0.733313216180136 1 1 1 + 29 0.331213885637541 0.007994079180607 0.013533384207624 1 1 1 + 29 0.503726601402741 0.161502648295696 -0.023298829863980 1 1 1 + 29 0.502790195762528 0.006650151277993 0.247385567669380 1 1 1 + 29 0.329295697740089 0.163011542886912 0.267872051039683 1 1 1 + 29 0.345670033551171 0.005872360709341 0.494728603897125 1 1 1 + 29 0.510490295218414 0.176777037623994 0.500787877982080 1 1 1 + 29 0.514114596481032 0.001937022512859 0.724315225627185 1 1 1 + 29 0.343352969845908 0.160883069686172 0.739509332721961 1 1 1 + 29 0.328198059453030 0.316805057895619 0.018280347822648 1 1 1 + 29 0.500253694296832 0.500542911912582 0.015974943950463 1 1 1 + 29 0.503528268569962 0.326272455969139 0.232359174654792 1 1 1 + 29 0.330794267655260 0.499746700303359 0.256751422602096 1 1 1 + 29 0.348366884245933 0.331480230931567 0.506332916642261 1 1 1 + 29 0.499581221067932 0.498091604117370 0.506682601161295 1 1 1 + 29 0.499943906492275 0.336592468039840 0.775355829048001 1 1 1 + 29 0.329368141570646 0.497045340410448 0.804409706045406 1 1 1 + 29 0.333128191321816 0.672856324318529 0.029109641352950 1 1 1 + 29 0.507612668579987 0.829293206961413 0.015793491866980 1 1 1 + 29 0.499258346476423 0.666852847864077 0.276374965757387 1 1 1 + 29 0.335630394313250 0.841897032805504 0.256752800903213 1 1 1 + 29 0.334578547752510 0.655799589352897 0.541394892564656 1 1 1 + 29 0.503919441560418 0.829336287078394 0.504890844752545 1 1 1 + 29 0.500923928166721 0.661642582242634 0.774976592770487 1 1 1 + 29 0.346385950008656 0.835347718542343 0.772038432132715 1 1 1 + 29 0.664489215100423 0.000472991420609 -0.016798794337539 1 1 1 + 29 0.838716863449454 0.158407454370868 -0.008769739892072 1 1 1 + 29 0.821568831049537 0.009130404025474 0.240812061678254 1 1 1 + 29 0.659339542613408 0.165829188015272 0.232816890384133 1 1 1 + 29 0.674645332544362 0.006525889458464 0.491230226278915 1 1 1 + 29 0.825532411613277 0.178806204693240 0.501292281834607 1 1 1 + 29 0.827429140727113 -0.002139353780070 0.742826369355965 1 1 1 + 29 0.678128135157404 0.176645213115945 0.745451193100460 1 1 1 + 29 0.678872984650140 0.340556919359099 -0.004576970637868 1 1 1 + 29 0.844949716949341 0.498835678440518 0.025473646084600 1 1 1 + 29 0.822535998682893 0.323990484555070 0.258643541683973 1 1 1 + 29 0.665282114087325 0.503477009381383 0.245338562938492 1 1 1 + 29 0.665298949052178 0.347153464749311 0.506438484663800 1 1 1 + 29 0.833179236168007 0.496366199190528 0.479370173220581 1 1 1 + 29 0.834207365058947 0.337925477315281 0.755302485960219 1 1 1 + 29 0.672818961813585 0.508201946665603 0.751605662911024 1 1 1 + 29 0.670185899556971 0.665550552019083 0.000277322794253 1 1 1 + 29 0.827560200430641 0.844366531915839 0.008942878188589 1 1 1 + 29 0.829034240617303 0.668374478463364 0.242614224490630 1 1 1 + 29 0.668070965653372 0.833449371265927 0.263261599481233 1 1 1 + 29 0.667846804941779 0.663169389699755 0.499427101058374 1 1 1 + 29 0.826593966402211 0.824866944474466 0.500029819846149 1 1 1 + 29 0.837670337601571 0.672289357653578 0.760426791034806 1 1 1 + 29 0.662796847559990 0.822282283290697 0.745148407468881 1 1 1 + Force (-force, eV/Angstrom) + 29 0.127892427218298 0.158291399832173 -0.382181998775038 + 29 -0.321255513031729 -0.015484920157503 -0.442363211095713 + 29 -0.005725864863376 -0.526078516262637 -0.564518267030613 + 29 0.110352647675305 0.380255862397660 0.140719469522965 + 29 -0.802046109478016 0.052113872586136 -0.271083448078186 + 29 0.202522353497102 -0.262407478607070 0.303719047197569 + 29 0.059304718824504 -0.291348543327608 -0.183428924682870 + 29 -0.119454052477670 -0.388451008293585 -0.190621959064693 + 29 -0.317097710102396 -0.598912975738606 0.466895083331034 + 29 -0.319834820698601 -0.298063558054318 0.064933844643230 + 29 -0.291213252391587 0.283589595131884 0.599800973083626 + 29 -0.006646712831046 0.265204005099796 0.146473851588952 + 29 -0.104701315680724 -0.157391065787402 -0.423084564024311 + 29 -0.148944273911979 0.414717088562620 0.474690914447962 + 29 0.960454303172494 -0.016756367548217 -0.297937275296655 + 29 -0.204904016417225 -0.090659183505850 0.263970169883682 + 29 -0.376628558714985 0.321841635712749 -0.088880050396947 + 29 -0.019306382088150 -0.026381931458207 -0.222877007711812 + 29 0.137772479144145 0.114018119860255 0.338025181109496 + 29 0.166193060332912 -0.342809370817355 0.042057068522672 + 29 -0.117266219423305 -0.277410841554470 0.377494308612683 + 29 0.217919828905756 -0.214171200956402 0.089656558339517 + 29 -0.200876717526430 -0.714678440437428 -0.025587167031138 + 29 0.176273357091089 0.665808656303988 -0.488651548704117 + 29 -0.185167037258482 0.310591821536976 0.474598156744513 + 29 -0.008064336610971 -0.002735539850645 -0.701245696138034 + 29 -0.160574058282585 0.359416238748700 -0.022045110665282 + 29 -0.021807982090815 -0.307092378240584 0.490483833506267 + 29 0.452330605615290 0.768347137611555 -0.374473303060456 + 29 -0.107749716252135 0.195299504565686 0.090418459130705 + 29 0.317153562426667 0.108485296044555 -0.755025438922509 + 29 0.352516775768565 -0.031261013728356 -0.483667702669273 + 29 0.131612317257923 -0.331655839744211 0.172575775035654 + 29 -0.152683713606110 -0.158581661710986 -0.087977998215287 + 29 0.061371346206027 -0.319502587279864 -0.547517816102693 + 29 -0.091861557978482 0.271584902609665 -0.234181544302595 + 29 0.484878650579617 -0.354563444232699 0.168468022561190 + 29 -0.055024492536296 -0.065648133413516 -0.200928977857570 + 29 -0.129568036982753 -0.269793290822913 0.715422237959819 + 29 -0.168621747418390 -0.073192315564690 0.978735987374050 + 29 -0.041364247870931 0.265467447117815 0.523073318212870 + 29 0.171920505209673 -0.339571835766511 0.050270791264502 + 29 0.320205804365392 0.054426674621284 0.758124297036775 + 29 -0.127536951571234 0.372333770087187 -0.036790215059664 + 29 -0.132597315380988 -0.310935956206371 0.543890678361271 + 29 0.437394348259764 -0.156296796811247 0.015687492478856 + 29 0.195987870746750 0.037058791689505 0.531372070623095 + 29 0.212566856885556 -0.042083812146996 0.347231114032741 + 29 0.119420926189178 0.124944744832022 -0.304420578590550 + 29 0.370463183012458 -0.436013416015012 -0.205317275098359 + 29 -0.647618425833521 0.278621103320426 -0.094509557503420 + 29 -0.451718766486048 -0.231845101926643 -0.120143766821557 + 29 0.393911900287407 0.232706600723708 -0.166227395623295 + 29 -0.315016956245266 0.620087530779837 0.171879806189723 + 29 -0.071795711269419 0.161901392346696 -0.034976916887642 + 29 0.789840560092332 0.318313163103934 -0.259073627297624 + 29 0.516076544094697 0.282401545215357 -0.190599610370995 + 29 0.326769172926621 0.041417260361656 0.586130307436067 + 29 -0.533495590374132 -0.333986298355986 0.584545737466120 + 29 0.100602876575687 0.287180021639198 -0.249904129205753 + 29 0.282920744408786 0.468922627686537 0.015547769877136 + 29 -0.102001086667591 -0.425753402799681 -0.973145179718176 + 29 -0.332970882420015 -0.043375518224339 0.128760517034336 + 29 -0.009386412972094 0.357742339115918 -0.220115956371396 + 29 -0.029035306272399 -0.075371346461820 -0.388865467133835 + 29 -0.265153873207432 0.555045183112756 0.342878430119273 + 29 -0.313291513795438 -0.148163166500725 -0.531759512849556 + 29 0.275913167228543 -0.085865744294954 0.564188285219846 + 29 -0.064036672855255 0.293224374190239 -0.273522756185841 + 29 -0.487387731036382 -0.332458615574399 -0.042390642548243 + 29 0.156701394358367 0.294266062624133 0.064052672167060 + 29 -0.265897034771246 -0.629017423342484 -0.381651999389337 + Velocity (bohr/fs) + 29 0.004363435129286 -0.001636966155044 -0.006345156464142 + 29 0.006095536760373 -0.017395849971657 0.002762948847303 + 29 0.003101282037260 0.005269497243984 0.004406158719627 + 29 -0.009477229842505 -0.000343904545291 -0.003479555951205 + 29 -0.000906688216057 0.002290841242525 0.000530885612280 + 29 0.004003987418855 -0.003536820481278 0.007635780236449 + 29 0.001807716134057 0.003921501587678 0.011598646913780 + 29 -0.010730229301261 -0.006482717966277 0.005225603909015 + 29 -0.003831816458482 0.007531106460272 0.001399755518869 + 29 0.006716858347301 0.000228034074159 -0.003573335078710 + 29 -0.005174993764122 0.000141044391008 -0.000349929504706 + 29 0.000798026867560 -0.002394562988885 0.005021287910428 + 29 -0.003778996355588 -0.001890685278217 -0.001053430594239 + 29 0.008913253292468 0.003175988097888 0.000249231000706 + 29 -0.007816029750315 -0.011877617995637 0.005926495441563 + 29 0.007820562835900 0.005337772119595 0.005590675564777 + 29 -0.000264447641410 -0.004142028395180 0.008347502569503 + 29 0.005876877188683 0.006301919299869 0.002061805936145 + 29 -0.001248657777104 0.000888093759874 0.000304360124562 + 29 0.008949948200123 -0.004155560875217 -0.001425768929286 + 29 0.002533564159665 0.003838128206756 0.004124880354275 + 29 -0.001954988656654 -0.003258976763735 0.014360629456178 + 29 0.011916930136580 0.001422690057698 0.006568664891040 + 29 0.004467410277878 -0.006983948511347 0.007852373122708 + 29 -0.007733870322421 -0.007524282931254 -0.004430257527637 + 29 -0.004893883262447 0.004062977073939 0.006927172443995 + 29 -0.006016620722299 0.010176321332072 0.009452082608914 + 29 0.006902535053177 -0.001377601976969 -0.005758380864631 + 29 0.001083510457287 -0.007666392599329 0.000954700544345 + 29 -0.001493055295618 0.001313604289980 0.007839746210021 + 29 -0.000696005189724 0.012163924731678 0.004880448253543 + 29 -0.000848531487134 0.006575190536323 -0.004488286870696 + 29 0.000738175660809 0.001564987245949 -0.001279034465104 + 29 -0.001737695057618 0.012291931860861 -0.000806946634989 + 29 -0.003853581051753 -0.003188204122061 0.010639294531103 + 29 -0.001192207376411 -0.005999172114608 -0.001728647443129 + 29 0.001998053072655 -0.009534302040069 0.007866617206535 + 29 0.010316415274854 0.012033237835216 -0.000028637275075 + 29 -0.004704211853025 -0.001332164068742 -0.000474601858963 + 29 -0.008615841238200 0.004849388540130 0.010871244418155 + 29 -0.009351407589768 -0.006645513801614 -0.001103386207772 + 29 0.000555600152791 -0.000253537890131 -0.001454650896603 + 29 0.002689894754699 -0.000531221337792 0.002610122012834 + 29 0.003844802078908 -0.002267314662165 -0.008513799809428 + 29 -0.007341327857025 0.003503412252079 0.010209156023896 + 29 0.005193346739808 -0.011343001923546 0.004824326809920 + 29 0.009440190142409 0.002187331305483 0.000945172796771 + 29 -0.004682017402147 0.002357990583734 0.004930760690587 + 29 0.005075357290912 -0.003626389534477 0.003889455618345 + 29 0.000825500402482 0.003302416124260 -0.011874939640840 + 29 0.005815825582802 0.000681182259503 0.009173094105324 + 29 0.012615084395984 0.002554809413617 -0.008154549679782 + 29 -0.005108843305217 -0.003296854674542 0.002577720997843 + 29 0.002697427077785 0.004044667981598 -0.002050459087042 + 29 0.008722931006193 0.009280713142477 0.002281022425053 + 29 -0.001386303525808 -0.008503670235069 -0.010394254503749 + 29 -0.002769108903195 0.012814362965267 0.000267485892800 + 29 -0.005670445775839 -0.001438649095181 0.003751168061093 + 29 0.007691674498644 0.002391275401648 0.003476207069977 + 29 0.009565141946527 -0.007570172217008 0.009127542804209 + 29 0.004104576298887 -0.000240168971975 -0.008413770575856 + 29 -0.006103705753830 0.002512579946067 0.003918367501399 + 29 -0.000288949411973 -0.004659535474038 -0.002471904188081 + 29 0.007212911024470 -0.007015517815217 0.013113447922638 + 29 -0.008453193209560 0.001113776551249 0.013278962091119 + 29 -0.005196850193274 0.001293840787998 -0.009844840300774 + 29 0.002061839904030 -0.009365686828078 0.003723224386335 + 29 0.005264447315633 -0.008634810692021 -0.005192125239758 + 29 -0.008993590640894 0.003969391906533 0.006145618499811 + 29 -0.013045208434005 0.006078717822795 0.003783263343143 + 29 0.007703180823379 -0.002301387852879 -0.005385047485743 + 29 -0.001863940993948 -0.014669908385078 -0.010809831959662 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 + 29 0.1661971005E+03 -0.1678604611E+04 0.1899802986E+02 + 29 0.1661888620E+03 -0.1678790541E+04 0.1899764680E+02 + 29 0.1661672887E+03 -0.1678707117E+04 0.1899920759E+02 + 29 0.1661725624E+03 -0.1678375275E+04 0.1900255236E+02 + 29 0.1662005648E+03 -0.1678524700E+04 0.1900148375E+02 + 29 0.1661753595E+03 -0.1678385399E+04 0.1900227498E+02 + 29 0.1662132029E+03 -0.1678393372E+04 0.1900345183E+02 + 29 0.1661879035E+03 -0.1678768986E+04 0.1899489772E+02 + 29 0.1662079610E+03 -0.1678701607E+04 0.1899860422E+02 + 29 0.1662061153E+03 -0.1678779925E+04 0.1899774692E+02 + 29 0.1661710523E+03 -0.1678567314E+04 0.1900165903E+02 + 29 0.1662242056E+03 -0.1678539811E+04 0.1899943519E+02 + 29 0.1661652953E+03 -0.1678487823E+04 0.1900040890E+02 + 29 0.1662195815E+03 -0.1678363229E+04 0.1900252599E+02 + 29 0.1662004583E+03 -0.1678883469E+04 0.1899613797E+02 + 29 0.1661644501E+03 -0.1678511424E+04 0.1900082325E+02 + 29 0.1662024294E+03 -0.1678575652E+04 0.1900018388E+02 + 29 0.1661625644E+03 -0.1678436356E+04 0.1900208301E+02 + 29 0.1661970528E+03 -0.1678660916E+04 0.1899761129E+02 + 29 0.1661693039E+03 -0.1678845039E+04 0.1899608161E+02 + 29 0.1661922167E+03 -0.1678533912E+04 0.1900012395E+02 + 29 0.1661976961E+03 -0.1678930158E+04 0.1899588623E+02 + 29 0.1662221199E+03 -0.1678391265E+04 0.1900123110E+02 + 29 0.1661799877E+03 -0.1678565428E+04 0.1899915051E+02 + 29 0.1661938599E+03 -0.1678823719E+04 0.1899538219E+02 + 29 0.1662194516E+03 -0.1678306247E+04 0.1900351507E+02 + 29 0.1661707431E+03 -0.1678490205E+04 0.1899855504E+02 + 29 0.1662391198E+03 -0.1678542258E+04 0.1899904230E+02 + 29 0.1662458607E+03 -0.1678157221E+04 0.1900580377E+02 + 29 0.1662076905E+03 -0.1678402669E+04 0.1899885448E+02 + 29 0.1662071102E+03 -0.1678400290E+04 0.1900060099E+02 + 29 0.1662232285E+03 -0.1678183420E+04 0.1900253949E+02 + 29 0.1661709439E+03 -0.1678471897E+04 0.1900176551E+02 + 29 0.1662241756E+03 -0.1678185475E+04 0.1900467767E+02 + 29 0.1661700086E+03 -0.1678606474E+04 0.1899670082E+02 + 29 0.1661460840E+03 -0.1678749243E+04 0.1899683810E+02 + 29 0.1662227066E+03 -0.1678624539E+04 0.1899848768E+02 + 29 0.1661851964E+03 -0.1678633875E+04 0.1899872352E+02 + 29 0.1661724688E+03 -0.1678648207E+04 0.1899605583E+02 + 29 0.1662425544E+03 -0.1678392901E+04 0.1900116942E+02 + 29 0.1661921746E+03 -0.1678366695E+04 0.1900300835E+02 + 29 0.1661657025E+03 -0.1678670673E+04 0.1899756344E+02 + 29 0.1662033358E+03 -0.1678471087E+04 0.1899933394E+02 + 29 0.1661958698E+03 -0.1678463692E+04 0.1900096780E+02 + 29 0.1661951911E+03 -0.1678700333E+04 0.1899856779E+02 + 29 0.1661961372E+03 -0.1678469361E+04 0.1899953105E+02 + 29 0.1662190176E+03 -0.1678303304E+04 0.1900204133E+02 + 29 0.1661463421E+03 -0.1678807721E+04 0.1899581760E+02 + 29 0.1661764433E+03 -0.1678261687E+04 0.1900347451E+02 + 29 0.1662203732E+03 -0.1678344424E+04 0.1899962174E+02 + 29 0.1662580997E+03 -0.1678401458E+04 0.1900019603E+02 + 29 0.1662244778E+03 -0.1678220288E+04 0.1900218207E+02 + 29 0.1662274369E+03 -0.1678432354E+04 0.1899911875E+02 + 29 0.1662781558E+03 -0.1678120136E+04 0.1900182292E+02 + 29 0.1661992946E+03 -0.1678349118E+04 0.1900112161E+02 + 29 0.1662188061E+03 -0.1678165630E+04 0.1900227159E+02 + 29 0.1661773756E+03 -0.1678359934E+04 0.1900046859E+02 + 29 0.1661981120E+03 -0.1678359894E+04 0.1900044398E+02 + 29 0.1662642095E+03 -0.1678414650E+04 0.1899959965E+02 + 29 0.1661942662E+03 -0.1678163402E+04 0.1900259193E+02 + 29 0.1662133773E+03 -0.1678421811E+04 0.1899960877E+02 + 29 0.1662130424E+03 -0.1678590258E+04 0.1899690199E+02 + 29 0.1662004037E+03 -0.1678185595E+04 0.1900433238E+02 + 29 0.1661633660E+03 -0.1678683548E+04 0.1899635898E+02 + 29 0.1662095285E+03 -0.1678292532E+04 0.1899998160E+02 + 29 0.1661719687E+03 -0.1678665196E+04 0.1899702797E+02 + 29 0.1662183718E+03 -0.1678091990E+04 0.1900509013E+02 + 29 0.1662024476E+03 -0.1678328062E+04 0.1900008143E+02 + 29 0.1662274062E+03 -0.1678129835E+04 0.1900156766E+02 + 29 0.1661899898E+03 -0.1678220993E+04 0.1900331912E+02 + 29 0.1662004757E+03 -0.1678658362E+04 0.1899821121E+02 + 29 0.1661925547E+03 -0.1678353132E+04 0.1899978785E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8400000000E+02, Etot,Ep,Ek (eV) = -0.3576722874E+06 -0.3576795339E+06 0.7246529361E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8400000000E+02 0.77863E+03 0.30000E+03 0.31672E+03 0.10000E+03 0.26604E+05 + TOTAL MOMENTUM + 0.21048E+01 -0.19322E+01 0.87751E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5774740553E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726857E+03 -0.441323E+00 -0.120358E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.441340E+00 0.726625E+03 -0.255700E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.120499E-01 -0.255714E+00 0.728116E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630730132E-02 0.2811679243E-05 0.7672367931E-07 + 0.2811679243E-05 -0.4629253364E-02 0.1629082767E-05 + 0.7672367931E-07 0.1629082767E-05 -0.4638751240E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001228663917388 0.997732481549345 0.992121932886061 1 1 1 + 29 0.159080589380686 0.161643689902614 0.987628337252085 1 1 1 + 29 0.160621717234111 0.989836977452507 0.245904342432043 1 1 1 + 29 0.001909580591890 0.167766132115942 0.258650093945614 1 1 1 + 29 0.978082369388500 0.000148966902619 0.481332671898642 1 1 1 + 29 0.166965230488719 0.152846536280105 0.509384468854580 1 1 1 + 29 0.176006498543763 0.993795253310561 0.748115848197575 1 1 1 + 29 0.996138126471164 0.156658879631667 0.737536915292979 1 1 1 + 29 0.993303489750888 0.320346236312040 0.019139318550549 1 1 1 + 29 0.154658247057836 0.484452406193673 0.018173541940745 1 1 1 + 29 0.165686533013443 0.335748101546051 0.285012863646001 1 1 1 + 29 0.006412918527515 0.509473581173853 0.268529696157417 1 1 1 + 29 0.997883831462172 0.331904487991801 0.502509747337091 1 1 1 + 29 0.168059547323573 0.502314479185197 0.530225228667753 1 1 1 + 29 0.183458796410842 0.324793314182674 0.743707737357563 1 1 1 + 29 0.995288426860457 0.492451824564874 0.768578587980106 1 1 1 + 29 0.993703801508923 0.676988039550779 0.002984485743865 1 1 1 + 29 0.166347136584504 0.831838824773707 0.997411526853279 1 1 1 + 29 0.174175190916424 0.668633303276916 0.277148393921283 1 1 1 + 29 0.003240855169653 0.821846756229291 0.264304141266691 1 1 1 + 29 0.999546817221888 0.661646539580886 0.525443055953040 1 1 1 + 29 0.180425891815915 0.827484349353081 0.518767316554905 1 1 1 + 29 0.162330292032351 0.653734142805075 0.776240285534119 1 1 1 + 29 0.002252078859298 0.846237742509972 0.733881154906688 1 1 1 + 29 0.330845630997437 0.007632374849796 0.013210871938451 1 1 1 + 29 0.503492812644778 0.161696809217406 0.977205023829118 1 1 1 + 29 0.502503824842469 0.007133896219861 0.248063274041438 1 1 1 + 29 0.329625674941352 0.162947862743658 0.267454179396899 1 1 1 + 29 0.345718646132237 0.005500667071985 0.494800957093145 1 1 1 + 29 0.510419705317668 0.176838440981515 0.501348841741019 1 1 1 + 29 0.514079122852185 0.002517494929386 0.724672944686118 1 1 1 + 29 0.343309960908283 0.161197471397464 0.739192705966759 1 1 1 + 29 0.328232412078640 0.316882155560370 0.018186864420189 1 1 1 + 29 0.500171728745169 0.501131367214257 0.015918028487954 1 1 1 + 29 0.503343703492366 0.326122346293088 0.233127482217162 1 1 1 + 29 0.330737942184235 0.499458143143332 0.256629977037680 1 1 1 + 29 0.348458969095065 0.331027129775862 0.506894988239678 1 1 1 + 29 0.500074556310080 0.498667048773090 0.506682654773960 1 1 1 + 29 0.499720029915373 0.336530698411138 0.775314312885952 1 1 1 + 29 0.328957627969266 0.497277570904056 0.805178640025852 1 1 1 + 29 0.332681640756144 0.672536925672365 0.029025073497400 1 1 1 + 29 0.507638015494961 0.829283465101766 0.015688703234866 1 1 1 + 29 0.499384640451656 0.666827084098663 0.276554098675482 1 1 1 + 29 0.335815002278759 0.841786091467723 0.256142962404385 1 1 1 + 29 0.334228682659467 0.655969166258999 0.542120929693460 1 1 1 + 29 0.504164539403728 0.828795375045621 0.505236462543277 1 1 1 + 29 0.501373640509390 0.661746840830066 0.775038767800470 1 1 1 + 29 0.346160743064265 0.835460684826036 0.772388203229018 1 1 1 + 29 0.664730897081497 0.000298838007167 0.983483172272767 1 1 1 + 29 0.838753719601132 0.158568301110062 0.990381279419825 1 1 1 + 29 0.821851255113009 0.009161006008735 0.241470531217945 1 1 1 + 29 0.659945487642584 0.165952885000119 0.232233674764556 1 1 1 + 29 0.674398463252410 0.006366729200199 0.491416726118350 1 1 1 + 29 0.825663504534975 0.178995138371428 0.501143514090518 1 1 1 + 29 0.827846451485879 0.998302976451900 0.742990227614950 1 1 1 + 29 0.678056373700989 0.176236656625901 0.744708903577544 1 1 1 + 29 0.678737061512246 0.341167256405415 0.995444199242640 1 1 1 + 29 0.844676481730573 0.498766645838524 0.025736366026839 1 1 1 + 29 0.822907259192264 0.324107081148641 0.258886570486413 1 1 1 + 29 0.665738463583754 0.503113275921410 0.245995396481406 1 1 1 + 29 0.665493101508130 0.347138711822462 0.505835267113293 1 1 1 + 29 0.832888294735243 0.496489233378000 0.479661221797919 1 1 1 + 29 0.834195884997152 0.337703133190312 0.755123963245993 1 1 1 + 29 0.673163682949848 0.507864223235308 0.752547872805753 1 1 1 + 29 0.669782182339022 0.665604298466644 0.001233164738128 1 1 1 + 29 0.827313731540000 0.844424476956396 0.008233657978057 1 1 1 + 29 0.829134951129981 0.667927991917109 0.242886659541371 1 1 1 + 29 0.668320589359324 0.833037372933561 0.262883541460747 1 1 1 + 29 0.667417510431915 0.663357010617607 0.499870453613769 1 1 1 + 29 0.825974031307449 0.825159727972562 0.500301428501242 1 1 1 + 29 0.838037324723048 0.672177333740146 0.760040147897935 1 1 1 + 29 0.662709640732027 0.821585704658256 0.744377616444921 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001228663917388 -0.002267518450654 -0.007878067113939 1 1 1 + 29 0.159080589380685 0.161643689902614 -0.012371662747915 1 1 1 + 29 0.160621717234111 -0.010163022547493 0.245904342432043 1 1 1 + 29 0.001909580591889 0.167766132115942 0.258650093945615 1 1 1 + 29 -0.021917630611501 0.000148966902618 0.481332671898641 1 1 1 + 29 0.166965230488718 0.152846536280104 0.509384468854580 1 1 1 + 29 0.176006498543763 -0.006204746689438 0.748115848197576 1 1 1 + 29 -0.003861873528836 0.156658879631667 0.737536915292980 1 1 1 + 29 -0.006696510249112 0.320346236312039 0.019139318550549 1 1 1 + 29 0.154658247057836 0.484452406193673 0.018173541940745 1 1 1 + 29 0.165686533013443 0.335748101546051 0.285012863646001 1 1 1 + 29 0.006412918527515 0.509473581173854 0.268529696157417 1 1 1 + 29 -0.002116168537829 0.331904487991801 0.502509747337090 1 1 1 + 29 0.168059547323573 0.502314479185197 0.530225228667754 1 1 1 + 29 0.183458796410843 0.324793314182675 0.743707737357563 1 1 1 + 29 -0.004711573139543 0.492451824564874 0.768578587980106 1 1 1 + 29 -0.006296198491076 0.676988039550778 0.002984485743866 1 1 1 + 29 0.166347136584505 0.831838824773708 -0.002588473146721 1 1 1 + 29 0.174175190916423 0.668633303276916 0.277148393921283 1 1 1 + 29 0.003240855169652 0.821846756229291 0.264304141266691 1 1 1 + 29 -0.000453182778111 0.661646539580887 0.525443055953040 1 1 1 + 29 0.180425891815916 0.827484349353081 0.518767316554904 1 1 1 + 29 0.162330292032350 0.653734142805075 0.776240285534119 1 1 1 + 29 0.002252078859297 0.846237742509972 0.733881154906688 1 1 1 + 29 0.330845630997437 0.007632374849795 0.013210871938451 1 1 1 + 29 0.503492812644778 0.161696809217405 -0.022794976170880 1 1 1 + 29 0.502503824842469 0.007133896219859 0.248063274041438 1 1 1 + 29 0.329625674941351 0.162947862743657 0.267454179396900 1 1 1 + 29 0.345718646132237 0.005500667071986 0.494800957093145 1 1 1 + 29 0.510419705317668 0.176838440981515 0.501348841741020 1 1 1 + 29 0.514079122852186 0.002517494929386 0.724672944686118 1 1 1 + 29 0.343309960908283 0.161197471397464 0.739192705966760 1 1 1 + 29 0.328232412078639 0.316882155560370 0.018186864420188 1 1 1 + 29 0.500171728745170 0.501131367214258 0.015918028487955 1 1 1 + 29 0.503343703492367 0.326122346293088 0.233127482217162 1 1 1 + 29 0.330737942184235 0.499458143143332 0.256629977037679 1 1 1 + 29 0.348458969095065 0.331027129775861 0.506894988239678 1 1 1 + 29 0.500074556310081 0.498667048773090 0.506682654773960 1 1 1 + 29 0.499720029915373 0.336530698411138 0.775314312885952 1 1 1 + 29 0.328957627969266 0.497277570904055 0.805178640025851 1 1 1 + 29 0.332681640756144 0.672536925672366 0.029025073497400 1 1 1 + 29 0.507638015494960 0.829283465101765 0.015688703234866 1 1 1 + 29 0.499384640451656 0.666827084098663 0.276554098675482 1 1 1 + 29 0.335815002278758 0.841786091467723 0.256142962404385 1 1 1 + 29 0.334228682659467 0.655969166258997 0.542120929693460 1 1 1 + 29 0.504164539403728 0.828795375045622 0.505236462543276 1 1 1 + 29 0.501373640509389 0.661746840830067 0.775038767800470 1 1 1 + 29 0.346160743064264 0.835460684826036 0.772388203229017 1 1 1 + 29 0.664730897081496 0.000298838007167 -0.016516827727233 1 1 1 + 29 0.838753719601132 0.158568301110061 -0.009618720580175 1 1 1 + 29 0.821851255113009 0.009161006008735 0.241470531217945 1 1 1 + 29 0.659945487642584 0.165952885000119 0.232233674764556 1 1 1 + 29 0.674398463252412 0.006366729200199 0.491416726118350 1 1 1 + 29 0.825663504534975 0.178995138371427 0.501143514090519 1 1 1 + 29 0.827846451485879 -0.001697023548100 0.742990227614950 1 1 1 + 29 0.678056373700990 0.176236656625902 0.744708903577542 1 1 1 + 29 0.678737061512247 0.341167256405415 -0.004555800757360 1 1 1 + 29 0.844676481730573 0.498766645838524 0.025736366026840 1 1 1 + 29 0.822907259192265 0.324107081148641 0.258886570486413 1 1 1 + 29 0.665738463583754 0.503113275921410 0.245995396481407 1 1 1 + 29 0.665493101508130 0.347138711822462 0.505835267113293 1 1 1 + 29 0.832888294735243 0.496489233378000 0.479661221797919 1 1 1 + 29 0.834195884997152 0.337703133190313 0.755123963245994 1 1 1 + 29 0.673163682949847 0.507864223235308 0.752547872805753 1 1 1 + 29 0.669782182339021 0.665604298466645 0.001233164738128 1 1 1 + 29 0.827313731540001 0.844424476956395 0.008233657978057 1 1 1 + 29 0.829134951129981 0.667927991917108 0.242886659541372 1 1 1 + 29 0.668320589359322 0.833037372933562 0.262883541460747 1 1 1 + 29 0.667417510431916 0.663357010617607 0.499870453613769 1 1 1 + 29 0.825974031307449 0.825159727972562 0.500301428501242 1 1 1 + 29 0.838037324723048 0.672177333740146 0.760040147897935 1 1 1 + 29 0.662709640732027 0.821585704658256 0.744377616444921 1 1 1 + Force (-force, eV/Angstrom) + 29 0.156343691145806 0.166837634679408 -0.425325214289016 + 29 -0.285427779836199 -0.105415663533249 -0.451939531453971 + 29 0.007700678138865 -0.508207104662779 -0.568940884691132 + 29 0.066845110812213 0.384567029154266 0.134349203138943 + 29 -0.821963439577888 0.082314122098053 -0.282102362956874 + 29 0.226300266186016 -0.273133689307162 0.346663168449614 + 29 0.071418706707183 -0.278936505811311 -0.125354931390351 + 29 -0.190553592987243 -0.431199209027403 -0.157647651927856 + 29 -0.355362476747376 -0.564143541023127 0.468398004182185 + 29 -0.281434773690476 -0.290467474116801 0.018741374930435 + 29 -0.312282551527405 0.302904052755072 0.588262957058966 + 29 -0.009479851357263 0.258678312735901 0.154678880340550 + 29 -0.132700675355011 -0.169975818562194 -0.444103814703992 + 29 -0.121052994583242 0.446658955423326 0.457883121255143 + 29 0.957426681319852 -0.059217622018785 -0.284053281348149 + 29 -0.183322965810372 -0.066241771071419 0.277333804570922 + 29 -0.391297970272139 0.309997377020948 -0.062021161022015 + 29 0.010099443671957 0.005395399849068 -0.237913032493087 + 29 0.121487463722786 0.119685858589503 0.323850292889359 + 29 0.208016380193450 -0.368540537207119 0.013730757586021 + 29 -0.127641820502715 -0.259605142656584 0.390987843744114 + 29 0.204834035252723 -0.226277905172279 0.139717991528874 + 29 -0.132334537640468 -0.728070603441560 -0.022949056540422 + 29 0.203171695630986 0.638214261230956 -0.467273204208411 + 29 -0.248708426064353 0.282734869665823 0.448896884079432 + 29 -0.031807562288482 0.015459530800836 -0.693160925697515 + 29 -0.206654422830221 0.397959780549630 0.022576841588652 + 29 0.016456546169073 -0.307876461591376 0.461855006737785 + 29 0.458434524968536 0.754666484906349 -0.379266835358937 + 29 -0.133565840256165 0.198474187489271 0.135769811276105 + 29 0.317423350412717 0.176871542431511 -0.751971675427360 + 29 0.344760631065836 0.012677876246082 -0.526408648209697 + 29 0.141865190470982 -0.321984819830201 0.160166993670003 + 29 -0.168132633160119 -0.096030025836554 -0.125310704219403 + 29 0.037747897293448 -0.344554140201655 -0.505936343632374 + 29 -0.103222900923348 0.262314659407470 -0.258556465548322 + 29 0.499751388057050 -0.416435329551449 0.207135372904786 + 29 0.003894263172294 -0.006744904546406 -0.218735430375074 + 29 -0.154210158446472 -0.297717733851423 0.698978680976932 + 29 -0.211766843704041 -0.034078695024627 1.021418683689092 + 29 -0.085298911810020 0.233005168816654 0.502904341998410 + 29 0.177470521451030 -0.354323429187164 0.041449664030661 + 29 0.344474021320320 0.062437819502897 0.784898600436326 + 29 -0.114262719282029 0.368897280181450 -0.088991442471973 + 29 -0.184576763146023 -0.299592049900582 0.568957946923993 + 29 0.484317476328355 -0.214956738343785 0.022794774650872 + 29 0.246573097873036 0.055316670754213 0.537174731728074 + 29 0.171630019185521 -0.029998416369640 0.361345298056981 + 29 0.143805809496315 0.111057831909297 -0.291651304084525 + 29 0.384313826946211 -0.420748846514900 -0.267379817648476 + 29 -0.618172595598460 0.288577884609179 -0.042788067961802 + 29 -0.403862525829133 -0.224413315850641 -0.150642312796120 + 29 0.379173709617433 0.221136614202215 -0.147973356811066 + 29 -0.296059578544323 0.652786171796898 0.169528802384751 + 29 -0.022547714492931 0.224430641355563 -0.011597668574212 + 29 0.790575477973402 0.269887779836870 -0.317956092102841 + 29 0.516638315610341 0.350603752818720 -0.195334550371280 + 29 0.299296897748554 0.022141901406477 0.612264792565473 + 29 -0.514748438039852 -0.338071412498376 0.610147508245815 + 29 0.153515274904363 0.252093347324145 -0.216247558129569 + 29 0.307518385814836 0.481864224792991 -0.031444877117962 + 29 -0.138604568691094 -0.429712237012185 -0.997967850200996 + 29 -0.338052166519865 -0.067124008685948 0.121671421316839 + 29 0.006185173256935 0.319431161052722 -0.178970864957153 + 29 -0.077835417161931 -0.070017387666721 -0.354858600694419 + 29 -0.292028492710727 0.572800134986097 0.316083105058907 + 29 -0.317229656128557 -0.206553657483923 -0.537338553065755 + 29 0.295973719505173 -0.126103543617648 0.552743492331740 + 29 -0.116084711486050 0.342294136626900 -0.252034691990219 + 29 -0.557830211584821 -0.320568152004532 -0.023754096537418 + 29 0.199437363336422 0.300287482719819 0.025673248584702 + 29 -0.282890914761439 -0.713479732709688 -0.467929625413422 + Velocity (bohr/fs) + 29 0.004160429850678 -0.001621592882427 -0.005994458752474 + 29 0.005953258940776 -0.016729034236399 0.002785646936398 + 29 0.002985160462144 0.005218274511244 0.004401146720954 + 29 -0.009148169358128 -0.000438733538012 -0.003388307901114 + 29 -0.000644185339932 0.002186345098362 0.000588935053119 + 29 0.003794053247843 -0.003329312312597 0.007258994010681 + 29 0.001721787919607 0.003855307161352 0.011208869453014 + 29 -0.010285774133615 -0.006125172315650 0.005079440499846 + 29 -0.003594013135063 0.007413533756222 0.001215795307343 + 29 0.006550609865648 0.000302372111900 -0.003451638873522 + 29 -0.004896727246124 0.000053206834560 -0.000504119112975 + 29 0.000770488184942 -0.002378872198584 0.004791327974819 + 29 -0.003604415382735 -0.001773973580660 -0.000891994879765 + 29 0.008618323980929 0.002936085844173 0.000108629637394 + 29 -0.007794081571253 -0.011423252163916 0.005787055548592 + 29 0.007583094152326 0.005160477150798 0.005305637531102 + 29 -0.000146457658538 -0.004076262362044 0.008056939145616 + 29 0.005658651801019 0.006069475508294 0.002049662368012 + 29 -0.001238515828094 0.000822018565596 0.000199809590462 + 29 0.008562954054778 -0.003900189524259 -0.001380365601893 + 29 0.002473406015411 0.003770364302948 0.003862611706643 + 29 -0.001941480187176 -0.003075234477462 0.013791918223326 + 29 0.011518702695394 0.001572664019517 0.006330135796510 + 29 0.004247117252205 -0.006906659886700 0.007693639115432 + 29 -0.007383900833375 -0.007326756128245 -0.004394785717531 + 29 -0.004705466552559 0.003909419566140 0.006864729202011 + 29 -0.005740179257996 0.009689574115428 0.009098939948894 + 29 0.006645455022010 -0.001239565882624 -0.005677359831550 + 29 0.000914816236504 -0.007594442780637 0.001025153928367 + 29 -0.001403311116666 0.001209099520457 0.007515060976243 + 29 -0.000759345430849 0.011669386552941 0.004910308167887 + 29 -0.000915001587836 0.006332200763993 -0.004178431083610 + 29 0.000672100937107 0.001598551893089 -0.001278103066186 + 29 -0.001627620283552 0.011868631234770 -0.000746776714117 + 29 -0.003723590970614 -0.002975625008090 0.010390190025735 + 29 -0.001120209512161 -0.005850247043698 -0.001594706767687 + 29 0.001784798524114 -0.009069618583378 0.007519892953579 + 29 0.009938260006333 0.011593946806558 0.000031514560978 + 29 -0.004488541859844 -0.001202506549077 -0.000655999207174 + 29 -0.008240457210185 0.004683349264059 0.010183575784103 + 29 -0.008984268170534 -0.006467458089548 -0.001206612423745 + 29 0.000485657825207 -0.000146377859339 -0.001413227476315 + 29 0.002495841487379 -0.000527831072561 0.002295391668873 + 29 0.003735227078319 -0.002286976310998 -0.008178072023778 + 29 -0.007022450895328 0.003458500474833 0.009671137377421 + 29 0.004869594873992 -0.010867035134402 0.004638703911064 + 29 0.009025260956058 0.002092621947390 0.000759432790539 + 29 -0.004561216811709 0.002280059565778 0.004646823424352 + 29 0.004848717060550 -0.003524156854267 0.003828088599007 + 29 0.000688404414018 0.003299678146791 -0.011364821493793 + 29 0.005776787919402 0.000575885079652 0.008849776827005 + 29 0.012264319960914 0.002523612488639 -0.007811826784748 + 29 -0.005026848704360 -0.003237599783927 0.002525668765742 + 29 0.002682698843589 0.003714385160297 -0.002021932338478 + 29 0.008410381593775 0.008879657118618 0.002202375358420 + 29 -0.001557017993092 -0.008268838322582 -0.009924756650455 + 29 -0.002811063137914 0.012246585256372 0.000311827822565 + 29 -0.005546775356499 -0.001393858730879 0.003442333885021 + 29 0.007551940236941 0.002396568174326 0.003178164795540 + 29 0.009172075159498 -0.007363321435355 0.008852224493284 + 29 0.003868131729360 -0.000365053640359 -0.008097249239225 + 29 -0.005841837862482 0.002539162522851 0.004049504648453 + 29 -0.000183686686602 -0.004469929203181 -0.002414826933725 + 29 0.006943934669336 -0.006848799448834 0.012679800667715 + 29 -0.008122391650411 0.001092641608289 0.012887651805907 + 29 -0.004924287464691 0.001086728536322 -0.009569873048988 + 29 0.002073590535404 -0.008965907668066 0.003734661307676 + 29 0.004987289437190 -0.008282428873474 -0.005155427893994 + 29 -0.008632290839992 0.003731650472700 0.005990048714469 + 29 -0.012410774808317 0.005943592679301 0.003651257579728 + 29 0.007365301795817 -0.002299126869578 -0.005196529433221 + 29 -0.001717055690738 -0.013932934398716 -0.010286439845581 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459055E+06 + 29 0.1662005663E+03 -0.1678597206E+04 0.1899802985E+02 + 29 0.1661896358E+03 -0.1678805663E+04 0.1899769027E+02 + 29 0.1661653736E+03 -0.1678693201E+04 0.1899899725E+02 + 29 0.1661718248E+03 -0.1678413914E+04 0.1900278171E+02 + 29 0.1661995328E+03 -0.1678534445E+04 0.1900158517E+02 + 29 0.1661715028E+03 -0.1678403809E+04 0.1900218343E+02 + 29 0.1662182777E+03 -0.1678348633E+04 0.1900335320E+02 + 29 0.1661918864E+03 -0.1678762803E+04 0.1899516679E+02 + 29 0.1662035424E+03 -0.1678693957E+04 0.1899841186E+02 + 29 0.1662095713E+03 -0.1678760304E+04 0.1899808378E+02 + 29 0.1661683010E+03 -0.1678570208E+04 0.1900149517E+02 + 29 0.1662210945E+03 -0.1678545632E+04 0.1899931994E+02 + 29 0.1661649381E+03 -0.1678474637E+04 0.1900026889E+02 + 29 0.1662166678E+03 -0.1678388230E+04 0.1900253958E+02 + 29 0.1661962501E+03 -0.1678885626E+04 0.1899599622E+02 + 29 0.1661607203E+03 -0.1678549030E+04 0.1900085415E+02 + 29 0.1661990063E+03 -0.1678571176E+04 0.1900002390E+02 + 29 0.1661659874E+03 -0.1678431073E+04 0.1900211480E+02 + 29 0.1661973367E+03 -0.1678663750E+04 0.1899766998E+02 + 29 0.1661678362E+03 -0.1678882346E+04 0.1899618314E+02 + 29 0.1661921507E+03 -0.1678536785E+04 0.1900016645E+02 + 29 0.1661959949E+03 -0.1678920142E+04 0.1899578632E+02 + 29 0.1662259512E+03 -0.1678385681E+04 0.1900150645E+02 + 29 0.1661783496E+03 -0.1678565067E+04 0.1899908920E+02 + 29 0.1661976808E+03 -0.1678794131E+04 0.1899554906E+02 + 29 0.1662150931E+03 -0.1678290912E+04 0.1900325951E+02 + 29 0.1661689966E+03 -0.1678500449E+04 0.1899843914E+02 + 29 0.1662368630E+03 -0.1678539200E+04 0.1899906071E+02 + 29 0.1662411374E+03 -0.1678141567E+04 0.1900549126E+02 + 29 0.1662140937E+03 -0.1678393383E+04 0.1899916886E+02 + 29 0.1662037980E+03 -0.1678396470E+04 0.1900041756E+02 + 29 0.1662294503E+03 -0.1678128982E+04 0.1900250004E+02 + 29 0.1661716880E+03 -0.1678453438E+04 0.1900172438E+02 + 29 0.1662199401E+03 -0.1678216537E+04 0.1900468205E+02 + 29 0.1661655121E+03 -0.1678611634E+04 0.1899662819E+02 + 29 0.1661441966E+03 -0.1678771701E+04 0.1899693855E+02 + 29 0.1662211598E+03 -0.1678619461E+04 0.1899851079E+02 + 29 0.1661817910E+03 -0.1678716071E+04 0.1899891163E+02 + 29 0.1661706133E+03 -0.1678659242E+04 0.1899595405E+02 + 29 0.1662491702E+03 -0.1678388985E+04 0.1900131607E+02 + 29 0.1661936731E+03 -0.1678367852E+04 0.1900309473E+02 + 29 0.1661642171E+03 -0.1678679567E+04 0.1899744624E+02 + 29 0.1662052777E+03 -0.1678483927E+04 0.1899950974E+02 + 29 0.1661926093E+03 -0.1678486688E+04 0.1900094589E+02 + 29 0.1661962876E+03 -0.1678696161E+04 0.1899855864E+02 + 29 0.1661970556E+03 -0.1678478189E+04 0.1899948192E+02 + 29 0.1662221139E+03 -0.1678309289E+04 0.1900214325E+02 + 29 0.1661464679E+03 -0.1678813918E+04 0.1899597133E+02 + 29 0.1661725618E+03 -0.1678269308E+04 0.1900344045E+02 + 29 0.1662210337E+03 -0.1678337753E+04 0.1899966034E+02 + 29 0.1662539618E+03 -0.1678393789E+04 0.1900008954E+02 + 29 0.1662195443E+03 -0.1678257262E+04 0.1900215770E+02 + 29 0.1662231034E+03 -0.1678405010E+04 0.1899879319E+02 + 29 0.1662843170E+03 -0.1678090684E+04 0.1900184423E+02 + 29 0.1662034372E+03 -0.1678309325E+04 0.1900100009E+02 + 29 0.1662175863E+03 -0.1678154800E+04 0.1900209134E+02 + 29 0.1661765167E+03 -0.1678398317E+04 0.1900063650E+02 + 29 0.1662017439E+03 -0.1678349774E+04 0.1900053144E+02 + 29 0.1662692562E+03 -0.1678385251E+04 0.1899963032E+02 + 29 0.1661985634E+03 -0.1678179828E+04 0.1900280700E+02 + 29 0.1662139603E+03 -0.1678396868E+04 0.1899944726E+02 + 29 0.1662146872E+03 -0.1678572818E+04 0.1899685521E+02 + 29 0.1661982711E+03 -0.1678187238E+04 0.1900424343E+02 + 29 0.1661603472E+03 -0.1678691391E+04 0.1899641452E+02 + 29 0.1662083511E+03 -0.1678287465E+04 0.1899990569E+02 + 29 0.1661694712E+03 -0.1678694271E+04 0.1899704988E+02 + 29 0.1662173805E+03 -0.1678082977E+04 0.1900493107E+02 + 29 0.1662022587E+03 -0.1678318962E+04 0.1900007758E+02 + 29 0.1662344254E+03 -0.1678078622E+04 0.1900166483E+02 + 29 0.1661896439E+03 -0.1678254916E+04 0.1900331260E+02 + 29 0.1661984972E+03 -0.1678665428E+04 0.1899822086E+02 + 29 0.1662014424E+03 -0.1678383412E+04 0.1900015581E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8500000000E+02, Etot,Ep,Ek (eV) = -0.3576730791E+06 -0.3576795264E+06 0.6447295950E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8500000000E+02 0.69276E+03 0.30000E+03 0.32114E+03 0.10000E+03 0.27297E+05 + TOTAL MOMENTUM + 0.19866E+01 -0.18231E+01 0.82797E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7389890155E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726660E+03 -0.346950E+00 -0.878674E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.346959E+00 0.726441E+03 -0.262110E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.882858E-02 -0.262099E+00 0.727867E+03 + Pressure Internal(Hartree/bohr^3) + -0.4629474931E-02 0.2210410643E-05 0.5611267920E-07 + 0.2210410643E-05 -0.4628077353E-02 0.1669838700E-05 + 0.5611267920E-07 0.1669838700E-05 -0.4637161491E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001424375332410 0.997654608226380 0.991701050596811 1 1 1 + 29 0.159364195512185 0.160853080373447 0.987830731933497 1 1 1 + 29 0.160762872729102 0.990087372872434 0.246222592363561 1 1 1 + 29 0.001476370678069 0.167742690960831 0.258408266122086 1 1 1 + 29 0.978057641000246 0.000251814019337 0.481377417218684 1 1 1 + 29 0.167143122046888 0.152690955993449 0.509895901601416 1 1 1 + 29 0.176087446498802 0.993979573076584 0.748912494669184 1 1 1 + 29 0.995652902315534 0.156372149244383 0.737898982726988 1 1 1 + 29 0.993135962747197 0.320700866636192 0.019220676231885 1 1 1 + 29 0.154970082229292 0.484468739359583 0.017928432254022 1 1 1 + 29 0.165457081687807 0.335748501692007 0.284970927253348 1 1 1 + 29 0.006449431760818 0.509359243897364 0.268868046509248 1 1 1 + 29 0.997714256400242 0.331821760190208 0.502451110464453 1 1 1 + 29 0.168468072372354 0.502450245762480 0.530228136922801 1 1 1 + 29 0.183083416425500 0.324253365246699 0.744121339079427 1 1 1 + 29 0.995648416799384 0.492696397434849 0.768952145798716 1 1 1 + 29 0.993699607958009 0.676793050715533 0.003556821113876 1 1 1 + 29 0.166614741504197 0.832125896071215 0.997559455808553 1 1 1 + 29 0.174115755491322 0.668671351462242 0.277159176869147 1 1 1 + 29 0.003644461428515 0.821664838021935 0.264206052617098 1 1 1 + 29 0.999664710601246 0.661826706140123 0.525713031608551 1 1 1 + 29 0.180332621096925 0.827340460467893 0.519744466346054 1 1 1 + 29 0.162876094731341 0.653813623586001 0.776689684909951 1 1 1 + 29 0.002451563673334 0.845906571607846 0.734431960031296 1 1 1 + 29 0.330498082748863 0.007283815958012 0.012894331683209 1 1 1 + 29 0.503270448668988 0.161881631421506 0.977699380926700 1 1 1 + 29 0.502233736922258 0.007589468489642 0.248708658467789 1 1 1 + 29 0.329939914937569 0.162891378104163 0.267046497448323 1 1 1 + 29 0.345758716771528 0.005136147669247 0.494877673100482 1 1 1 + 29 0.510354256805428 0.176894248966478 0.501880654512421 1 1 1 + 29 0.514040984759372 0.003068264764373 0.725029241060935 1 1 1 + 29 0.343264268657405 0.161496919695922 0.738901740656338 1 1 1 + 29 0.328263213604356 0.316960023148891 0.018094496897619 1 1 1 + 29 0.500095911124097 0.501693469147059 0.015866354004329 1 1 1 + 29 0.503167299858006 0.325983995841561 0.233870028105192 1 1 1 + 29 0.330685673400973 0.499179571379520 0.256519533847766 1 1 1 + 29 0.348539904437848 0.330601012842417 0.507426395797831 1 1 1 + 29 0.500544646143850 0.499215533162816 0.506687183741891 1 1 1 + 29 0.499508782659800 0.336475895826736 0.775260439198234 1 1 1 + 29 0.328569303231915 0.497499349071664 0.805890515402378 1 1 1 + 29 0.332257247188864 0.672229362325488 0.028934185991768 1 1 1 + 29 0.507659748745612 0.829279016942220 0.015587992294450 1 1 1 + 29 0.499500295899453 0.666801679380778 0.276708742176715 1 1 1 + 29 0.335992491041372 0.841675330986007 0.255563614920653 1 1 1 + 29 0.333897784190009 0.656134859921429 0.542801187467808 1 1 1 + 29 0.504391505061290 0.828282825592912 0.505565365795188 1 1 1 + 29 0.501798846182172 0.661845443151610 0.775087023056084 1 1 1 + 29 0.345943780992118 0.835568749845495 0.772714133846225 1 1 1 + 29 0.664959254684738 0.000131356055595 0.983757853890638 1 1 1 + 29 0.838783598076482 0.158727328540699 0.989577684002530 1 1 1 + 29 0.822128838770835 0.009186230913303 0.242098921285366 1 1 1 + 29 0.660528458317154 0.166073829587530 0.231680960682902 1 1 1 + 29 0.674158024696554 0.006212033228537 0.491597487643706 1 1 1 + 29 0.825792475179274 0.179166280984540 0.500998269555476 1 1 1 + 29 0.828244451709149 0.998721449250660 0.743146620131081 1 1 1 + 29 0.677977196242820 0.175843623483189 0.744008019030250 1 1 1 + 29 0.678600477318340 0.341744115842472 0.995468372723561 1 1 1 + 29 0.844412006880824 0.498700556351464 0.025974201128803 1 1 1 + 29 0.823268091482988 0.324222810321735 0.259105683496143 1 1 1 + 29 0.666171264421613 0.502763201480568 0.246625778464508 1 1 1 + 29 0.665673929692919 0.347118076076550 0.505261051246169 1 1 1 + 29 0.832612922438785 0.496612348198985 0.479959017895738 1 1 1 + 29 0.834189558283931 0.337492157812753 0.754951342276040 1 1 1 + 29 0.673492113932943 0.507538017051692 0.753449452152775 1 1 1 + 29 0.669398506614197 0.665656473812611 0.002151335988455 1 1 1 + 29 0.827082834974163 0.844471880490132 0.007551308286582 1 1 1 + 29 0.829235256601763 0.667505314216274 0.243157287313235 1 1 1 + 29 0.668554438585415 0.832646464151287 0.262511940812562 1 1 1 + 29 0.667009981850757 0.663531139708073 0.500298123219269 1 1 1 + 29 0.825390853215969 0.825443122419562 0.500560754804890 1 1 1 + 29 0.838384337480553 0.672066477946521 0.759671155728345 1 1 1 + 29 0.662630394427536 0.820931610399034 0.743652640491133 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001424375332410 -0.002345391773620 -0.008298949403189 1 1 1 + 29 0.159364195512184 0.160853080373448 -0.012169268066503 1 1 1 + 29 0.160762872729102 -0.009912627127567 0.246222592363562 1 1 1 + 29 0.001476370678068 0.167742690960831 0.258408266122087 1 1 1 + 29 -0.021942358999755 0.000251814019336 0.481377417218684 1 1 1 + 29 0.167143122046888 0.152690955993448 0.509895901601416 1 1 1 + 29 0.176087446498802 -0.006020426923415 0.748912494669184 1 1 1 + 29 -0.004347097684465 0.156372149244382 0.737898982726988 1 1 1 + 29 -0.006864037252802 0.320700866636192 0.019220676231886 1 1 1 + 29 0.154970082229292 0.484468739359583 0.017928432254022 1 1 1 + 29 0.165457081687807 0.335748501692007 0.284970927253349 1 1 1 + 29 0.006449431760818 0.509359243897365 0.268868046509248 1 1 1 + 29 -0.002285743599759 0.331821760190209 0.502451110464452 1 1 1 + 29 0.168468072372353 0.502450245762480 0.530228136922802 1 1 1 + 29 0.183083416425501 0.324253365246700 0.744121339079427 1 1 1 + 29 -0.004351583200616 0.492696397434848 0.768952145798716 1 1 1 + 29 -0.006300392041990 0.676793050715532 0.003556821113876 1 1 1 + 29 0.166614741504198 0.832125896071217 -0.002440544191447 1 1 1 + 29 0.174115755491321 0.668671351462242 0.277159176869147 1 1 1 + 29 0.003644461428514 0.821664838021935 0.264206052617097 1 1 1 + 29 -0.000335289398754 0.661826706140125 0.525713031608551 1 1 1 + 29 0.180332621096925 0.827340460467893 0.519744466346053 1 1 1 + 29 0.162876094731340 0.653813623586001 0.776689684909951 1 1 1 + 29 0.002451563673333 0.845906571607846 0.734431960031296 1 1 1 + 29 0.330498082748863 0.007283815958012 0.012894331683209 1 1 1 + 29 0.503270448668988 0.161881631421506 -0.022300619073298 1 1 1 + 29 0.502233736922258 0.007589468489641 0.248708658467789 1 1 1 + 29 0.329939914937568 0.162891378104162 0.267046497448323 1 1 1 + 29 0.345758716771528 0.005136147669248 0.494877673100482 1 1 1 + 29 0.510354256805427 0.176894248966478 0.501880654512422 1 1 1 + 29 0.514040984759373 0.003068264764373 0.725029241060935 1 1 1 + 29 0.343264268657404 0.161496919695922 0.738901740656340 1 1 1 + 29 0.328263213604355 0.316960023148890 0.018094496897618 1 1 1 + 29 0.500095911124098 0.501693469147060 0.015866354004330 1 1 1 + 29 0.503167299858007 0.325983995841561 0.233870028105192 1 1 1 + 29 0.330685673400973 0.499179571379520 0.256519533847765 1 1 1 + 29 0.348539904437848 0.330601012842417 0.507426395797831 1 1 1 + 29 0.500544646143851 0.499215533162816 0.506687183741891 1 1 1 + 29 0.499508782659800 0.336475895826736 0.775260439198233 1 1 1 + 29 0.328569303231916 0.497499349071663 0.805890515402378 1 1 1 + 29 0.332257247188864 0.672229362325488 0.028934185991768 1 1 1 + 29 0.507659748745612 0.829279016942219 0.015587992294451 1 1 1 + 29 0.499500295899453 0.666801679380778 0.276708742176715 1 1 1 + 29 0.335992491041371 0.841675330986006 0.255563614920652 1 1 1 + 29 0.333897784190009 0.656134859921428 0.542801187467807 1 1 1 + 29 0.504391505061290 0.828282825592913 0.505565365795188 1 1 1 + 29 0.501798846182172 0.661845443151611 0.775087023056083 1 1 1 + 29 0.345943780992117 0.835568749845495 0.772714133846225 1 1 1 + 29 0.664959254684736 0.000131356055595 -0.016242146109362 1 1 1 + 29 0.838783598076483 0.158727328540698 -0.010422315997470 1 1 1 + 29 0.822128838770836 0.009186230913303 0.242098921285367 1 1 1 + 29 0.660528458317154 0.166073829587530 0.231680960682903 1 1 1 + 29 0.674158024696555 0.006212033228537 0.491597487643706 1 1 1 + 29 0.825792475179274 0.179166280984539 0.500998269555477 1 1 1 + 29 0.828244451709149 -0.001278550749340 0.743146620131081 1 1 1 + 29 0.677977196242821 0.175843623483191 0.744008019030248 1 1 1 + 29 0.678600477318341 0.341744115842473 -0.004531627276439 1 1 1 + 29 0.844412006880825 0.498700556351464 0.025974201128803 1 1 1 + 29 0.823268091482988 0.324222810321736 0.259105683496143 1 1 1 + 29 0.666171264421613 0.502763201480568 0.246625778464509 1 1 1 + 29 0.665673929692919 0.347118076076550 0.505261051246170 1 1 1 + 29 0.832612922438785 0.496612348198986 0.479959017895738 1 1 1 + 29 0.834189558283931 0.337492157812754 0.754951342276041 1 1 1 + 29 0.673492113932942 0.507538017051692 0.753449452152775 1 1 1 + 29 0.669398506614197 0.665656473812611 0.002151335988456 1 1 1 + 29 0.827082834974163 0.844471880490131 0.007551308286582 1 1 1 + 29 0.829235256601763 0.667505314216274 0.243157287313235 1 1 1 + 29 0.668554438585413 0.832646464151288 0.262511940812563 1 1 1 + 29 0.667009981850757 0.663531139708073 0.500298123219268 1 1 1 + 29 0.825390853215969 0.825443122419563 0.500560754804890 1 1 1 + 29 0.838384337480552 0.672066477946521 0.759671155728345 1 1 1 + 29 0.662630394427535 0.820931610399033 0.743652640491132 1 1 1 + Force (-force, eV/Angstrom) + 29 0.185521324504791 0.170935670880280 -0.467013367957843 + 29 -0.250618072107997 -0.194885268593621 -0.460827264883291 + 29 0.018306986586318 -0.488855387232074 -0.571941108672897 + 29 0.025520017733760 0.383475897196390 0.129445243698184 + 29 -0.841333808000550 0.114026741641680 -0.293754214605001 + 29 0.248674829143661 -0.279096890624978 0.386414304904076 + 29 0.078974106775942 -0.257916398818907 -0.063004483254294 + 29 -0.256351328788979 -0.466013015720735 -0.129785864990094 + 29 -0.393464941627345 -0.533128658653532 0.472847363676044 + 29 -0.244361922407210 -0.282654901980317 -0.022440249458419 + 29 -0.329292881005832 0.320661399761952 0.578171294805125 + 29 -0.009833019755688 0.249920659729352 0.163599756314584 + 29 -0.155624405924706 -0.181113598797448 -0.463853758287779 + 29 -0.093308782860833 0.475295713623143 0.443426628412736 + 29 0.949728845196168 -0.105820210532165 -0.271840107058479 + 29 -0.161963617974151 -0.042716179018637 0.290450414164385 + 29 -0.402651447964353 0.298351547868519 -0.034849227687691 + 29 0.040407514324861 0.038039534204367 -0.251138373081127 + 29 0.107526262890269 0.121733249923958 0.310470885744889 + 29 0.243250356067652 -0.393530177966824 -0.011627904758314 + 29 -0.135402978415460 -0.242697175414363 0.402841502970372 + 29 0.194047413109364 -0.237318287095228 0.184898640277052 + 29 -0.069491493695901 -0.741206091109777 -0.019760218311145 + 29 0.225432889240479 0.611312532842523 -0.448983134306302 + 29 -0.313379890664474 0.253160266110183 0.419647346530631 + 29 -0.045065016479102 0.032945383792535 -0.680773005582534 + 29 -0.246678097519029 0.437423658391814 0.067392045998370 + 29 0.054120222349026 -0.312353516279474 0.432445134366370 + 29 0.463284672019136 0.739217271018331 -0.388301168941689 + 29 -0.153611447298599 0.206206930754696 0.177223158948527 + 29 0.318716861767308 0.243228015539868 -0.743711764098026 + 29 0.336503376960717 0.052897743242330 -0.563254687541417 + 29 0.151158498966152 -0.307676732739792 0.149912664273848 + 29 -0.181702601449605 -0.038178471420355 -0.156100405082102 + 29 0.021520400779167 -0.369959657566842 -0.470015462562220 + 29 -0.113424374547026 0.251081340173481 -0.281529720742472 + 29 0.519338910126438 -0.480717516868444 0.237788608340258 + 29 0.053671752547211 0.048640562403506 -0.231315481884835 + 29 -0.175502412626550 -0.320969239783889 0.684581385101299 + 29 -0.255586134476118 0.011836456350212 1.059551420604796 + 29 -0.124752476275335 0.204718235718877 0.478390153685830 + 29 0.181954106539724 -0.364640588061854 0.032755354680691 + 29 0.368363378758987 0.068006923972726 0.811031684437589 + 29 -0.100697667158478 0.362913606895510 -0.137751065592674 + 29 -0.235491308289174 -0.288235203261852 0.594613416695296 + 29 0.527308492428917 -0.276513275371234 0.027723400827167 + 29 0.295492026222402 0.068580362580648 0.543518328697695 + 29 0.131739744673303 -0.014239138672656 0.375897332979925 + 29 0.166211223703161 0.096839364391075 -0.282380611793399 + 29 0.397606182349972 -0.412374037322223 -0.329516069927409 + 29 -0.592801432081164 0.308363816719692 0.008848356704779 + 29 -0.357516103417777 -0.221956025322805 -0.176720181199926 + 29 0.365581820997848 0.210610718782726 -0.131436706753268 + 29 -0.275655366887387 0.682497083133411 0.167443478274608 + 29 0.020468480507625 0.282717018557749 0.014703083428707 + 29 0.789566807055727 0.221063333480312 -0.371138392422798 + 29 0.523429115162893 0.412564971625044 -0.198505544509610 + 29 0.272917625735462 0.007213184954974 0.637194681807241 + 29 -0.498311451122140 -0.340884147484107 0.639709056501959 + 29 0.218400235880247 0.213817786689970 -0.173472740426078 + 29 0.328471948494766 0.493417476914671 -0.067886172529435 + 29 -0.173660078702603 -0.433866541766547 -1.017159270775298 + 29 -0.342994003216517 -0.092095674996591 0.111080003001762 + 29 0.022130257419202 0.278235133070964 -0.136953952125098 + 29 -0.127918373596921 -0.062133575717371 -0.315034025775251 + 29 -0.315811250500119 0.590148289130639 0.291618540784310 + 29 -0.318854018525841 -0.262369271258257 -0.541630641603185 + 29 0.316631399277482 -0.166130543050972 0.537105116965365 + 29 -0.170107061666195 0.389473225372760 -0.228820279153285 + 29 -0.627127722685069 -0.306558443541966 -0.002894716045979 + 29 0.236677481593189 0.304094010982938 -0.010230058322787 + 29 -0.297000930588567 -0.789693125122357 -0.545651510592289 + Velocity (bohr/fs) + 29 0.003879249333081 -0.001577676332809 -0.005533583322345 + 29 0.005693866411646 -0.015748213562376 0.002756571446565 + 29 0.002813986462470 0.005064417368725 0.004313206205033 + 29 -0.008647590906303 -0.000521202877845 -0.003234915827855 + 29 -0.000376103103675 0.002036255210837 0.000636176058279 + 29 0.003514875733555 -0.003065446908723 0.006749351227751 + 29 0.001604179033123 0.003713778520280 0.010606015677228 + 29 -0.009646151029746 -0.005656280780368 0.004834426712543 + 29 -0.003287877926842 0.007150436701267 0.001016311599127 + 29 0.006256260813147 0.000365315732212 -0.003257393609643 + 29 -0.004532429800725 -0.000036727961171 -0.000638469295958 + 29 0.000729936076214 -0.002316271491478 0.004478025981875 + 29 -0.003361907666712 -0.001625451027878 -0.000715326628711 + 29 0.008164494982390 0.002642737553250 -0.000023143859960 + 29 -0.007622553760243 -0.010759088907692 0.005539758979461 + 29 0.007205625148225 0.004886028830890 0.004928678522372 + 29 -0.000027531060932 -0.003932301441907 0.007618236174332 + 29 0.005334007121048 0.005722758707480 0.002002813494994 + 29 -0.001200935000161 0.000742218381111 0.000100146696194 + 29 0.008019419156447 -0.003575022996598 -0.001303183291772 + 29 0.002371259943316 0.003628785583493 0.003535125955132 + 29 -0.001888130153818 -0.002837988619253 0.012972557998220 + 29 0.010900336718675 0.001689267799724 0.005980800704628 + 29 0.003948976490019 -0.006693242062510 0.007389580222484 + 29 -0.006891089744477 -0.006990252558994 -0.004269228102486 + 29 -0.004430644767445 0.003683246826725 0.006671011845374 + 29 -0.005354789674778 0.009029245311397 0.008575700370840 + 29 0.006262625732659 -0.001083509620839 -0.005483406756697 + 29 0.000734948207628 -0.007376494438640 0.001074643136564 + 29 -0.001284504421502 0.001084808852653 0.007049621541502 + 29 -0.000805427648888 0.010955843364086 0.004843262700342 + 29 -0.000958639274772 0.005967650787084 -0.003791969016655 + 29 0.000593519533320 0.001596628755307 -0.001249603970906 + 29 -0.001487486955646 0.011221196456964 -0.000665623226913 + 29 -0.003522861892238 -0.002708982565454 0.009943106106928 + 29 -0.001027126943895 -0.005593478003529 -0.001429892635965 + 29 0.001542523967079 -0.008435472932268 0.007035786172775 + 29 0.009372430243865 0.010937373651827 0.000092499764723 + 29 -0.004190639967329 -0.001048745462502 -0.000812100344791 + 29 -0.007712780006230 0.004423589183467 0.009321838633139 + 29 -0.008450720739567 -0.006165495353785 -0.001275718451689 + 29 0.000408282092737 -0.000037911524397 -0.001344254486226 + 29 0.002256361519234 -0.000516394495792 0.001944025965064 + 29 0.003555554232241 -0.002260657559513 -0.007687446446426 + 29 -0.006569729801877 0.003346351070287 0.008966081634683 + 29 0.004455221326375 -0.010188573651865 0.004371304095026 + 29 0.008443117534500 0.001957893835269 0.000566119007029 + 29 -0.004347511382169 0.002158255459068 0.004283212681059 + 29 0.004533345979018 -0.003355345833697 0.003693271801011 + 29 0.000540737422130 0.003230646366111 -0.010643720517558 + 29 0.005621410506871 0.000460326369734 0.008357799498493 + 29 0.011682127527898 0.002444210819860 -0.007327727178126 + 29 -0.004848554607718 -0.003116085423613 0.002422871284952 + 29 0.002611846053449 0.003319719863522 -0.001955434316685 + 29 0.007938623572646 0.008310554784070 0.002078330029216 + 29 -0.001689958765985 -0.007873191792579 -0.009271625979053 + 29 -0.002798311611596 0.011452809003150 0.000349242034261 + 29 -0.005315240729404 -0.001319719080219 0.003074905021599 + 29 0.007269332504998 0.002356728360874 0.002825507532805 + 29 0.008605416776534 -0.007015007171099 0.008409718973622 + 29 0.003562344848447 -0.000480555274206 -0.007628925934496 + 29 -0.005470412670013 0.002517062759720 0.004103203318499 + 29 -0.000078413499330 -0.004196845097594 -0.002311744683775 + 29 0.006550245486794 -0.006547735288038 0.012012175618147 + 29 -0.007637817851370 0.001049741925413 0.012257717152823 + 29 -0.004563147175264 0.000863575194657 -0.009117482994804 + 29 0.002045900476151 -0.008397294329245 0.003675495524657 + 29 0.004621948575115 -0.007776814090316 -0.005018036004862 + 29 -0.008107881944084 0.003420168932075 0.005720895608912 + 29 -0.011548969846261 0.005697442766269 0.003450039961783 + 29 0.006891100049319 -0.002254357698090 -0.004907018140495 + 29 -0.001539824098193 -0.012941324341776 -0.009567763410356 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459056E+06 + 29 0.1662036796E+03 -0.1678571825E+04 0.1899791028E+02 + 29 0.1661906288E+03 -0.1678794839E+04 0.1899757299E+02 + 29 0.1661636896E+03 -0.1678679317E+04 0.1899882424E+02 + 29 0.1661706738E+03 -0.1678419827E+04 0.1900281429E+02 + 29 0.1661984092E+03 -0.1678522851E+04 0.1900156590E+02 + 29 0.1661674685E+03 -0.1678399393E+04 0.1900198100E+02 + 29 0.1662231663E+03 -0.1678294439E+04 0.1900320652E+02 + 29 0.1661961786E+03 -0.1678751306E+04 0.1899538225E+02 + 29 0.1661996068E+03 -0.1678685510E+04 0.1899827436E+02 + 29 0.1662131520E+03 -0.1678743728E+04 0.1899839945E+02 + 29 0.1661662541E+03 -0.1678595693E+04 0.1900149915E+02 + 29 0.1662180223E+03 -0.1678548469E+04 0.1899919099E+02 + 29 0.1661651073E+03 -0.1678486079E+04 0.1900028375E+02 + 29 0.1662137390E+03 -0.1678406420E+04 0.1900247503E+02 + 29 0.1661927057E+03 -0.1678913431E+04 0.1899599691E+02 + 29 0.1661570293E+03 -0.1678566244E+04 0.1900075609E+02 + 29 0.1661961521E+03 -0.1678578148E+04 0.1899996112E+02 + 29 0.1661689984E+03 -0.1678401757E+04 0.1900199567E+02 + 29 0.1661976610E+03 -0.1678664846E+04 0.1899772396E+02 + 29 0.1661666480E+03 -0.1678898681E+04 0.1899616358E+02 + 29 0.1661921706E+03 -0.1678535236E+04 0.1900017976E+02 + 29 0.1661950517E+03 -0.1678927866E+04 0.1899581977E+02 + 29 0.1662296782E+03 -0.1678367446E+04 0.1900164185E+02 + 29 0.1661773502E+03 -0.1678577534E+04 0.1899908813E+02 + 29 0.1662021463E+03 -0.1678778999E+04 0.1899579012E+02 + 29 0.1662114865E+03 -0.1678307462E+04 0.1900320614E+02 + 29 0.1661677879E+03 -0.1678522358E+04 0.1899838877E+02 + 29 0.1662349180E+03 -0.1678551244E+04 0.1899918046E+02 + 29 0.1662368376E+03 -0.1678151992E+04 0.1900534530E+02 + 29 0.1662200140E+03 -0.1678376031E+04 0.1899940391E+02 + 29 0.1662013177E+03 -0.1678423484E+04 0.1900041345E+02 + 29 0.1662364708E+03 -0.1678121910E+04 0.1900275108E+02 + 29 0.1661724625E+03 -0.1678448110E+04 0.1900176360E+02 + 29 0.1662162709E+03 -0.1678250110E+04 0.1900467744E+02 + 29 0.1661618084E+03 -0.1678634431E+04 0.1899665964E+02 + 29 0.1661422192E+03 -0.1678782441E+04 0.1899696220E+02 + 29 0.1662205488E+03 -0.1678639629E+04 0.1899866901E+02 + 29 0.1661784087E+03 -0.1678770004E+04 0.1899888409E+02 + 29 0.1661680830E+03 -0.1678643758E+04 0.1899569404E+02 + 29 0.1662566488E+03 -0.1678414509E+04 0.1900160072E+02 + 29 0.1661945777E+03 -0.1678325305E+04 0.1900291341E+02 + 29 0.1661628785E+03 -0.1678681939E+04 0.1899732335E+02 + 29 0.1662067204E+03 -0.1678473152E+04 0.1899952228E+02 + 29 0.1661893141E+03 -0.1678490042E+04 0.1900083611E+02 + 29 0.1661979002E+03 -0.1678706335E+04 0.1899864306E+02 + 29 0.1661987484E+03 -0.1678506858E+04 0.1899948202E+02 + 29 0.1662246062E+03 -0.1678297707E+04 0.1900212035E+02 + 29 0.1661463597E+03 -0.1678795656E+04 0.1899598434E+02 + 29 0.1661691815E+03 -0.1678287021E+04 0.1900345721E+02 + 29 0.1662213982E+03 -0.1678292407E+04 0.1899945517E+02 + 29 0.1662501927E+03 -0.1678384669E+04 0.1899999825E+02 + 29 0.1662150289E+03 -0.1678298066E+04 0.1900215022E+02 + 29 0.1662198527E+03 -0.1678420709E+04 0.1899874126E+02 + 29 0.1662901889E+03 -0.1678070996E+04 0.1900190147E+02 + 29 0.1662080318E+03 -0.1678275973E+04 0.1900092146E+02 + 29 0.1662174060E+03 -0.1678180385E+04 0.1900214278E+02 + 29 0.1661752906E+03 -0.1678396127E+04 0.1900053799E+02 + 29 0.1662055203E+03 -0.1678342232E+04 0.1900062819E+02 + 29 0.1662740498E+03 -0.1678352399E+04 0.1899965816E+02 + 29 0.1662028489E+03 -0.1678185533E+04 0.1900292906E+02 + 29 0.1662147877E+03 -0.1678390975E+04 0.1899940959E+02 + 29 0.1662162681E+03 -0.1678561535E+04 0.1899682726E+02 + 29 0.1661962629E+03 -0.1678190144E+04 0.1900414382E+02 + 29 0.1661589874E+03 -0.1678753329E+04 0.1899673456E+02 + 29 0.1662079064E+03 -0.1678301094E+04 0.1899990075E+02 + 29 0.1661667006E+03 -0.1678698450E+04 0.1899693406E+02 + 29 0.1662166002E+03 -0.1678082178E+04 0.1900483764E+02 + 29 0.1662027155E+03 -0.1678338481E+04 0.1900021916E+02 + 29 0.1662426261E+03 -0.1678069674E+04 0.1900197822E+02 + 29 0.1661884465E+03 -0.1678239992E+04 0.1900302164E+02 + 29 0.1661966572E+03 -0.1678668480E+04 0.1899817670E+02 + 29 0.1662105412E+03 -0.1678397505E+04 0.1900033485E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8600000000E+02, Etot,Ep,Ek (eV) = -0.3576739659E+06 -0.3576795070E+06 0.5541110506E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8600000000E+02 0.59539E+03 0.30000E+03 0.32433E+03 0.10000E+03 0.27892E+05 + TOTAL MOMENTUM + 0.18447E+01 -0.16924E+01 0.76870E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8604625921E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726847E+03 -0.304106E+00 -0.321816E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.304076E+00 0.726647E+03 -0.243966E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.322169E-01 -0.243944E+00 0.728000E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630667094E-02 0.1937330102E-05 0.2051381340E-06 + 0.1937330102E-05 -0.4629389041E-02 0.1554210913E-05 + 0.2051381340E-06 0.1554210913E-05 -0.4638011336E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001605055969304 0.997579404296202 0.991316572131062 1 1 1 + 29 0.159633048343233 0.160115687470235 0.988029530173939 1 1 1 + 29 0.160894749990640 0.990328362842180 0.246532088831328 1 1 1 + 29 0.001070530506196 0.167715561347267 0.258179282519869 1 1 1 + 29 0.978045877220358 0.000346538703559 0.481425261311462 1 1 1 + 29 0.167306268451476 0.152549105062634 0.510366773138060 1 1 1 + 29 0.176162147275276 0.994155590220511 0.749659453542568 1 1 1 + 29 0.995202189059713 0.156110067491396 0.738240520411109 1 1 1 + 29 0.992984476711746 0.321040021967716 0.019287233098701 1 1 1 + 29 0.155265273480371 0.484487851695170 0.017699459086296 1 1 1 + 29 0.165246764798930 0.335744537940961 0.284919940474110 1 1 1 + 29 0.006483742059055 0.509248840224093 0.269181430517520 1 1 1 + 29 0.997557635537039 0.331746775301756 0.502405638306792 1 1 1 + 29 0.168851724045258 0.502570896168210 0.530221860297667 1 1 1 + 29 0.182719202637843 0.323749391711340 0.744513996921089 1 1 1 + 29 0.995987567287382 0.492925901444052 0.769295910558387 1 1 1 + 29 0.993701130251774 0.676606500010165 0.004093248019539 1 1 1 + 29 0.166864679467893 0.832394087069987 0.997703017429004 1 1 1 + 29 0.174058667756885 0.668705318524055 0.277162969326433 1 1 1 + 29 0.004018955614429 0.821499882356075 0.264114475254882 1 1 1 + 29 0.999776893537962 0.661998629878379 0.525957560125543 1 1 1 + 29 0.180242692149727 0.827208987738501 0.520655349768667 1 1 1 + 29 0.163387919359661 0.653898047447128 0.777110734552483 1 1 1 + 29 0.002635236330351 0.845588317093463 0.734956638469584 1 1 1 + 29 0.330177009007420 0.006954131386131 0.012589526136357 1 1 1 + 29 0.503062920330018 0.162054183727727 0.978175926555874 1 1 1 + 29 0.501984265489560 0.008009977100001 0.249311386181976 1 1 1 + 29 0.330233318933140 0.162842733020239 0.266656121366815 1 1 1 + 29 0.345789955976016 0.004784947704831 0.494957361245283 1 1 1 + 29 0.510295073665152 0.176943696765541 0.502374847530828 1 1 1 + 29 0.514000974597354 0.003580507901796 0.725377835798763 1 1 1 + 29 0.343216946984017 0.161776494845561 0.738640820714060 1 1 1 + 29 0.328289999517811 0.317037071710831 0.018004996372156 1 1 1 + 29 0.500027402299674 0.502220126609888 0.015821153318042 1 1 1 + 29 0.503001890656329 0.325859501753109 0.234574607339317 1 1 1 + 29 0.330638283104656 0.498915424570143 0.256421869678346 1 1 1 + 29 0.348608635618469 0.330208660867771 0.507918980422326 1 1 1 + 29 0.500983935405887 0.499728269684124 0.506696117240506 1 1 1 + 29 0.499313424554204 0.336428941750847 0.775196119355880 1 1 1 + 29 0.328209279811347 0.497706778636438 0.806535345538760 1 1 1 + 29 0.331861692398556 0.671938705953024 0.028839404733496 1 1 1 + 29 0.507677629894926 0.829279786659048 0.015493059698865 1 1 1 + 29 0.499603568514580 0.666776979873031 0.276837033281823 1 1 1 + 29 0.336159987155539 0.841566746572759 0.255024127227710 1 1 1 + 29 0.333591241271110 0.656293852773742 0.543425858137481 1 1 1 + 29 0.504596816309075 0.827806807976674 0.505872664541371 1 1 1 + 29 0.502192851150550 0.661936809459256 0.775121161071586 1 1 1 + 29 0.345738916935197 0.835670093949051 0.773011584354356 1 1 1 + 29 0.665170754190071 0.999973278757221 0.984020693078510 1 1 1 + 29 0.838806185748675 0.158881761140688 0.988832186491668 1 1 1 + 29 0.822396683894113 0.009205670110466 0.242686929945882 1 1 1 + 29 0.661078969812310 0.166190039523278 0.231167193327696 1 1 1 + 29 0.673928022385910 0.006064384677887 0.491769352135461 1 1 1 + 29 0.825916924207426 0.179317240939201 0.500858919106419 1 1 1 + 29 0.828616712574903 0.999109324922739 0.743292708908528 1 1 1 + 29 0.677892402016530 0.175472744188341 0.743359506041882 1 1 1 + 29 0.678465549639986 0.342278488479140 0.995495028120061 1 1 1 + 29 0.844160759694480 0.498638597412165 0.026183889391988 1 1 1 + 29 0.823612580954978 0.324335747508390 0.259297796404108 1 1 1 + 29 0.666573421638780 0.502432630591187 0.247219351598259 1 1 1 + 29 0.665838745258250 0.347092084970155 0.504724949044055 1 1 1 + 29 0.832357516826194 0.496733456508710 0.480258404261794 1 1 1 + 29 0.834188276767988 0.337295925763766 0.754787510655432 1 1 1 + 29 0.673799233832928 0.507228915909365 0.754296131440612 1 1 1 + 29 0.669041107536554 0.665706151810775 0.003017159622761 1 1 1 + 29 0.826870982909783 0.844508267095053 0.006906694496956 1 1 1 + 29 0.829333458782394 0.667113227365582 0.243421593178094 1 1 1 + 29 0.668769043314888 0.832282811738471 0.262153213745401 1 1 1 + 29 0.666630826705350 0.663688859460439 0.500703075901800 1 1 1 + 29 0.824853469032455 0.825712533938185 0.500803549211556 1 1 1 + 29 0.838705947712914 0.671958600102043 0.759325977783525 1 1 1 + 29 0.662560236168890 0.820330046358087 0.742985118904910 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001605055969304 -0.002420595703797 -0.008683427868937 1 1 1 + 29 0.159633048343232 0.160115687470235 -0.011970469826061 1 1 1 + 29 0.160894749990640 -0.009671637157821 0.246532088831329 1 1 1 + 29 0.001070530506195 0.167715561347267 0.258179282519869 1 1 1 + 29 -0.021954122779643 0.000346538703558 0.481425261311462 1 1 1 + 29 0.167306268451476 0.152549105062633 0.510366773138059 1 1 1 + 29 0.176162147275276 -0.005844409779488 0.749659453542569 1 1 1 + 29 -0.004797810940286 0.156110067491396 0.738240520411109 1 1 1 + 29 -0.007015523288253 0.321040021967715 0.019287233098701 1 1 1 + 29 0.155265273480371 0.484487851695170 0.017699459086296 1 1 1 + 29 0.165246764798930 0.335744537940961 0.284919940474110 1 1 1 + 29 0.006483742059055 0.509248840224094 0.269181430517520 1 1 1 + 29 -0.002442364462962 0.331746775301757 0.502405638306791 1 1 1 + 29 0.168851724045258 0.502570896168210 0.530221860297668 1 1 1 + 29 0.182719202637844 0.323749391711341 0.744513996921089 1 1 1 + 29 -0.004012432712618 0.492925901444051 0.769295910558388 1 1 1 + 29 -0.006298869748225 0.676606500010164 0.004093248019540 1 1 1 + 29 0.166864679467894 0.832394087069988 -0.002296982570997 1 1 1 + 29 0.174058667756884 0.668705318524055 0.277162969326434 1 1 1 + 29 0.004018955614428 0.821499882356075 0.264114475254882 1 1 1 + 29 -0.000223106462037 0.661998629878380 0.525957560125543 1 1 1 + 29 0.180242692149728 0.827208987738501 0.520655349768666 1 1 1 + 29 0.163387919359660 0.653898047447128 0.777110734552483 1 1 1 + 29 0.002635236330350 0.845588317093463 0.734956638469584 1 1 1 + 29 0.330177009007419 0.006954131386130 0.012589526136357 1 1 1 + 29 0.503062920330018 0.162054183727726 -0.021824073444125 1 1 1 + 29 0.501984265489560 0.008009977099999 0.249311386181977 1 1 1 + 29 0.330233318933140 0.162842733020238 0.266656121366815 1 1 1 + 29 0.345789955976016 0.004784947704832 0.494957361245283 1 1 1 + 29 0.510295073665151 0.176943696765541 0.502374847530829 1 1 1 + 29 0.514000974597355 0.003580507901796 0.725377835798763 1 1 1 + 29 0.343216946984016 0.161776494845561 0.738640820714061 1 1 1 + 29 0.328289999517811 0.317037071710831 0.018004996372156 1 1 1 + 29 0.500027402299675 0.502220126609889 0.015821153318043 1 1 1 + 29 0.503001890656330 0.325859501753109 0.234574607339317 1 1 1 + 29 0.330638283104656 0.498915424570143 0.256421869678345 1 1 1 + 29 0.348608635618469 0.330208660867771 0.507918980422326 1 1 1 + 29 0.500983935405888 0.499728269684124 0.506696117240506 1 1 1 + 29 0.499313424554204 0.336428941750848 0.775196119355880 1 1 1 + 29 0.328209279811347 0.497706778636437 0.806535345538759 1 1 1 + 29 0.331861692398556 0.671938705953025 0.028839404733496 1 1 1 + 29 0.507677629894926 0.829279786659047 0.015493059698866 1 1 1 + 29 0.499603568514580 0.666776979873031 0.276837033281823 1 1 1 + 29 0.336159987155538 0.841566746572759 0.255024127227710 1 1 1 + 29 0.333591241271110 0.656293852773740 0.543425858137480 1 1 1 + 29 0.504596816309075 0.827806807976674 0.505872664541371 1 1 1 + 29 0.502192851150550 0.661936809459256 0.775121161071585 1 1 1 + 29 0.345738916935196 0.835670093949051 0.773011584354355 1 1 1 + 29 0.665170754190070 -0.000026721242779 -0.015979306921489 1 1 1 + 29 0.838806185748675 0.158881761140687 -0.011167813508332 1 1 1 + 29 0.822396683894114 0.009205670110466 0.242686929945882 1 1 1 + 29 0.661078969812310 0.166190039523278 0.231167193327696 1 1 1 + 29 0.673928022385912 0.006064384677887 0.491769352135461 1 1 1 + 29 0.825916924207426 0.179317240939200 0.500858919106419 1 1 1 + 29 0.828616712574903 -0.000890675077261 0.743292708908528 1 1 1 + 29 0.677892402016531 0.175472744188342 0.743359506041880 1 1 1 + 29 0.678465549639987 0.342278488479140 -0.004504971879939 1 1 1 + 29 0.844160759694481 0.498638597412165 0.026183889391988 1 1 1 + 29 0.823612580954978 0.324335747508391 0.259297796404108 1 1 1 + 29 0.666573421638780 0.502432630591186 0.247219351598260 1 1 1 + 29 0.665838745258250 0.347092084970155 0.504724949044055 1 1 1 + 29 0.832357516826194 0.496733456508711 0.480258404261795 1 1 1 + 29 0.834188276767988 0.337295925763766 0.754787510655433 1 1 1 + 29 0.673799233832927 0.507228915909365 0.754296131440612 1 1 1 + 29 0.669041107536553 0.665706151810775 0.003017159622761 1 1 1 + 29 0.826870982909784 0.844508267095051 0.006906694496956 1 1 1 + 29 0.829333458782394 0.667113227365582 0.243421593178095 1 1 1 + 29 0.668769043314886 0.832282811738471 0.262153213745401 1 1 1 + 29 0.666630826705350 0.663688859460440 0.500703075901800 1 1 1 + 29 0.824853469032454 0.825712533938186 0.500803549211555 1 1 1 + 29 0.838705947712914 0.671958600102042 0.759325977783524 1 1 1 + 29 0.662560236168890 0.820330046358086 0.742985118904910 1 1 1 + Force (-force, eV/Angstrom) + 29 0.210737493410728 0.176699758105656 -0.505019501991550 + 29 -0.219905283467972 -0.274463371221831 -0.473352780735468 + 29 0.028961670452106 -0.469384496569053 -0.575979486947507 + 29 -0.012167793574188 0.383265882634105 0.129330428832788 + 29 -0.859116543008122 0.141094796006183 -0.302917818197157 + 29 0.269198658245058 -0.287242066325036 0.422286833611756 + 29 0.088557779473193 -0.237102591172842 -0.006539173388682 + 29 -0.321178863721140 -0.503842387438282 -0.103687000581691 + 29 -0.423354470744269 -0.500775515712778 0.474717688133862 + 29 -0.206800896958149 -0.274073798670328 -0.064888976160824 + 29 -0.345198463387402 0.336810149919840 0.566368418313903 + 29 -0.012866415199966 0.245899405651490 0.170282613675649 + 29 -0.178693506246938 -0.188116746071115 -0.481118110052622 + 29 -0.068603521209573 0.499448496634424 0.423552949170337 + 29 0.943202014239953 -0.145250794917854 -0.260368462540027 + 29 -0.144504030337334 -0.023349023270925 0.302124799976994 + 29 -0.416392543300412 0.289084438093709 -0.012144749005127 + 29 0.067139877682741 0.065517994264575 -0.263835953371623 + 29 0.092394082895559 0.125792930049044 0.297809727772363 + 29 0.272548435013764 -0.413735281326629 -0.037690385868665 + 29 -0.145500945128518 -0.227642002611492 0.414691166685356 + 29 0.182209552838911 -0.246422724587558 0.227151861200505 + 29 -0.010451112668728 -0.754599908499122 -0.019122039342088 + 29 0.250513492580528 0.587012116049359 -0.430794011320041 + 29 -0.375212180850963 0.221434193443049 0.392763654264040 + 29 -0.060883412640574 0.051000858189863 -0.670445510063378 + 29 -0.281846295640208 0.467287726678046 0.104571527453118 + 29 0.087718557668900 -0.310842898410859 0.407345282296262 + 29 0.474185631426171 0.725684083563522 -0.397963055787044 + 29 -0.174454727463194 0.210022390899543 0.218631089251196 + 29 0.317224676623884 0.304673209847658 -0.738740132337302 + 29 0.332385365175876 0.089493376720182 -0.593906218058557 + 29 0.158983829434279 -0.296978782766057 0.141797772655433 + 29 -0.195927873044052 0.016660318071334 -0.184239630481247 + 29 0.004703144906355 -0.392776463096578 -0.435099609816323 + 29 -0.125081640725262 0.241178312256007 -0.302994613545802 + 29 0.537961735636815 -0.535733509127067 0.267297505891956 + 29 0.103313490266942 0.100194551449031 -0.244746229444582 + 29 -0.197073851221595 -0.341320584590774 0.669361813406532 + 29 -0.293230237465850 0.054794446479692 1.099736397070312 + 29 -0.161558998196872 0.177456151536963 0.454934948157720 + 29 0.187096674250843 -0.374748340261034 0.027245236636875 + 29 0.389722980071472 0.073939389030676 0.831472737409231 + 29 -0.086065112394629 0.357746818105508 -0.182712533658115 + 29 -0.280044238744058 -0.276773793181348 0.618586038561003 + 29 0.567784696531977 -0.325216880408483 0.028188754910164 + 29 0.343435597370427 0.084885107267657 0.545106591220814 + 29 0.095696451938292 0.000737837471539 0.391554152024946 + 29 0.185351430012235 0.079684334415997 -0.274707461022761 + 29 0.413511050804656 -0.403184004481938 -0.385049027584646 + 29 -0.568342210328742 0.320306891094142 0.054136674457759 + 29 -0.312712527992020 -0.219010441652077 -0.204636037139544 + 29 0.351989171918833 0.204363754097812 -0.114896486586358 + 29 -0.257245955291966 0.709121835843782 0.164213599089341 + 29 0.059547482768262 0.333773547218993 0.034989765772880 + 29 0.791150537245982 0.175955660595531 -0.421882976207258 + 29 0.525650531354628 0.473449464516005 -0.202534298582727 + 29 0.244858035083223 -0.005350502978828 0.655414162845566 + 29 -0.485947592269477 -0.346239095199713 0.657853732508310 + 29 0.269378147184799 0.184970200877632 -0.147214145513856 + 29 0.349347715638111 0.502355138979352 -0.108735768206620 + 29 -0.205020435606656 -0.436199293965691 -1.036339572205162 + 29 -0.346929045483350 -0.111107618860171 0.101850248179568 + 29 0.033182261937238 0.242039048648236 -0.097575563696408 + 29 -0.171026215732359 -0.054685253940266 -0.280674750765887 + 29 -0.340906119820153 0.607099378098113 0.265136119848067 + 29 -0.316586439449868 -0.306646413057411 -0.554187749330394 + 29 0.337008475384627 -0.202037021142582 0.519996398112743 + 29 -0.218397562987800 0.435136689084968 -0.207561459865530 + 29 -0.693635396684966 -0.289704789093564 0.018244945278807 + 29 0.270786238065579 0.308304192977644 -0.041697677349055 + 29 -0.301249573327732 -0.857324360226640 -0.616648196324055 + Velocity (bohr/fs) + 29 0.003547968951541 -0.001513338102303 -0.005004746421265 + 29 0.005353186868675 -0.014560971347145 0.002689367879306 + 29 0.002606906123588 0.004836072324673 0.004164639371211 + 29 -0.008033161813886 -0.000590138997256 -0.003040179413372 + 29 -0.000114039743036 0.001855843623898 0.000673389105610 + 29 0.003192737091453 -0.002768631836854 0.006156469022697 + 29 0.001466677819410 0.003517600287086 0.009859792301116 + 29 -0.008878809317108 -0.005119001018373 0.004522199391530 + 29 -0.002940556773114 0.006783898363216 0.000812786275325 + 29 0.005872823291862 0.000416305597160 -0.003013171115603 + 29 -0.004116106142519 -0.000125072794944 -0.000751317314176 + 29 0.000681057194122 -0.002219798368766 0.004112703263633 + 29 -0.003076065614522 -0.001458528535662 -0.000533609972924 + 29 0.007605047579462 0.002319543606020 -0.000141442556152 + 29 -0.007341217444896 -0.009957599095678 0.005218596257936 + 29 0.006734511721383 0.004546962922941 0.004495449164081 + 29 0.000087747049979 -0.003733336069707 0.007081819132833 + 29 0.004938996148636 0.005300595095450 0.001931329191393 + 29 -0.001143008868509 0.000655078031369 0.000008853045110 + 29 0.007376548228757 -0.003208560061143 -0.001203487788987 + 29 0.002241134027719 0.003435249936409 0.003170085823689 + 29 -0.001805627059494 -0.002568811078083 0.011991052039897 + 29 0.010134577067060 0.001775828226200 0.005559954335817 + 29 0.003601702049332 -0.006382033853240 0.006984675430774 + 29 -0.006304723736631 -0.006557748427392 -0.004077377090241 + 29 -0.004100233741221 0.003409143657513 0.006382541006939 + 29 -0.004900054755052 0.008260601741284 0.007940755858686 + 29 0.005796691858702 -0.000920072322338 -0.005208814471745 + 29 0.000552871060708 -0.007053475116531 0.001106838925451 + 29 -0.001147574850040 0.000949913203269 0.006492458420475 + 29 -0.000836011868602 0.010099264761085 0.004703203992053 + 29 -0.000982863064846 0.005522662084302 -0.003361636662954 + 29 0.000508313259461 0.001566499021846 -0.001200908723225 + 29 -0.001329234394199 0.010424487400091 -0.000571100531982 + 29 -0.003275430835886 -0.002410399292739 0.009359728115984 + 29 -0.000920930348098 -0.005262959960759 -0.001247120464723 + 29 0.001286315663209 -0.007693685586782 0.006464496629236 + 29 0.008682778517111 0.010137322762103 0.000151771632046 + 29 -0.003840444642888 -0.000882377017267 -0.000941545747941 + 29 -0.007087193887326 0.004099120623004 0.008358770477592 + 29 -0.007808862763782 -0.005778981630417 -0.001313930588372 + 29 0.000328126808086 0.000067085947491 -0.001256756465269 + 29 0.001990677892703 -0.000499231801235 0.001578240440043 + 29 0.003328004202860 -0.002199254836899 -0.007095258724648 + 29 -0.006030208383433 0.003186041035166 0.008159259631663 + 29 0.003986209021055 -0.009379227720493 0.004052044623027 + 29 0.007753016378616 0.001797131009747 0.000375161095613 + 29 -0.004069149227235 0.002006313856396 0.003871788459611 + 29 0.004161634747387 -0.003140647197024 0.003507142353289 + 29 0.000389981994069 0.003113245979680 -0.009786327337144 + 29 0.005381443042103 0.000340543268160 0.007753461200510 + 29 0.010942320075500 0.002331030928580 -0.006752750497869 + 29 -0.004602296229589 -0.002951427900443 0.002284284334584 + 29 0.002499438863580 0.002890605009971 -0.001861964277453 + 29 0.007361801871922 0.007633005006019 0.001923341350912 + 29 -0.001788217575309 -0.007367031707367 -0.008501161485851 + 29 -0.002744029953228 0.010514035286794 0.000379837591098 + 29 -0.005008081635494 -0.001225926115562 0.002676935270367 + 29 0.006887452491346 0.002283839163185 0.002444625875316 + 29 0.007924661003274 -0.006570250934560 0.007854762243762 + 29 0.003214694469693 -0.000584074967588 -0.007060809447887 + 29 -0.005028168948153 0.002458057633452 0.004094890730732 + 29 0.000022626686815 -0.003869640590988 -0.002176455893231 + 29 0.006075785248513 -0.006153087313162 0.011188567372629 + 29 -0.007052144135496 0.000991093437895 0.011466579972623 + 29 -0.004147093481376 0.000636390730728 -0.008544747352119 + 29 0.001988012238403 -0.007720131227439 0.003565167146090 + 29 0.004202130136448 -0.007171657600683 -0.004806674030222 + 29 -0.007476318014739 0.003062342141837 0.005373566262841 + 29 -0.010543194962991 0.005373904672002 0.003202046808846 + 29 0.006329792714248 -0.002178425681946 -0.004550131897064 + 29 -0.001347318548920 -0.011791184545567 -0.008725104214434 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 + 29 0.1662068567E+03 -0.1678569145E+04 0.1899797102E+02 + 29 0.1661923679E+03 -0.1678795911E+04 0.1899755750E+02 + 29 0.1661627586E+03 -0.1678704236E+04 0.1899893769E+02 + 29 0.1661688854E+03 -0.1678397389E+04 0.1900268819E+02 + 29 0.1661977324E+03 -0.1678524326E+04 0.1900165896E+02 + 29 0.1661643811E+03 -0.1678419807E+04 0.1900195950E+02 + 29 0.1662292638E+03 -0.1678299073E+04 0.1900346244E+02 + 29 0.1661999037E+03 -0.1678719302E+04 0.1899548889E+02 + 29 0.1661967333E+03 -0.1678714661E+04 0.1899838328E+02 + 29 0.1662164134E+03 -0.1678705464E+04 0.1899857665E+02 + 29 0.1661645368E+03 -0.1678622632E+04 0.1900152898E+02 + 29 0.1662153221E+03 -0.1678554299E+04 0.1899907886E+02 + 29 0.1661656479E+03 -0.1678508442E+04 0.1900039395E+02 + 29 0.1662110398E+03 -0.1678412912E+04 0.1900236059E+02 + 29 0.1661889144E+03 -0.1678910886E+04 0.1899584531E+02 + 29 0.1661534937E+03 -0.1678565790E+04 0.1900056970E+02 + 29 0.1661939840E+03 -0.1678598141E+04 0.1900000289E+02 + 29 0.1661721108E+03 -0.1678382953E+04 0.1900197399E+02 + 29 0.1661977703E+03 -0.1678653984E+04 0.1899771409E+02 + 29 0.1661653459E+03 -0.1678896499E+04 0.1899606827E+02 + 29 0.1661923657E+03 -0.1678534524E+04 0.1900025298E+02 + 29 0.1661942728E+03 -0.1678927801E+04 0.1899585368E+02 + 29 0.1662330481E+03 -0.1678317362E+04 0.1900164291E+02 + 29 0.1661761122E+03 -0.1678576456E+04 0.1899904564E+02 + 29 0.1662061545E+03 -0.1678746242E+04 0.1899596450E+02 + 29 0.1662086579E+03 -0.1678337663E+04 0.1900325740E+02 + 29 0.1661669609E+03 -0.1678531496E+04 0.1899834204E+02 + 29 0.1662328302E+03 -0.1678534447E+04 0.1899915629E+02 + 29 0.1662329673E+03 -0.1678173751E+04 0.1900533642E+02 + 29 0.1662253290E+03 -0.1678334417E+04 0.1899950543E+02 + 29 0.1661994673E+03 -0.1678443407E+04 0.1900042829E+02 + 29 0.1662432924E+03 -0.1678123901E+04 0.1900301911E+02 + 29 0.1661736534E+03 -0.1678457618E+04 0.1900189792E+02 + 29 0.1662122518E+03 -0.1678222051E+04 0.1900437146E+02 + 29 0.1661584441E+03 -0.1678635789E+04 0.1899663223E+02 + 29 0.1661406140E+03 -0.1678786763E+04 0.1899696081E+02 + 29 0.1662202633E+03 -0.1678639399E+04 0.1899875811E+02 + 29 0.1661739037E+03 -0.1678715044E+04 0.1899830034E+02 + 29 0.1661665073E+03 -0.1678656331E+04 0.1899567667E+02 + 29 0.1662630656E+03 -0.1678378601E+04 0.1900158831E+02 + 29 0.1661965967E+03 -0.1678315242E+04 0.1900298061E+02 + 29 0.1661620307E+03 -0.1678688851E+04 0.1899726144E+02 + 29 0.1662083821E+03 -0.1678459015E+04 0.1899957166E+02 + 29 0.1661866979E+03 -0.1678509063E+04 0.1900083677E+02 + 29 0.1661996242E+03 -0.1678698605E+04 0.1899867392E+02 + 29 0.1662001385E+03 -0.1678499478E+04 0.1899934024E+02 + 29 0.1662276528E+03 -0.1678281518E+04 0.1900214639E+02 + 29 0.1661462294E+03 -0.1678767197E+04 0.1899598280E+02 + 29 0.1661661745E+03 -0.1678302002E+04 0.1900351281E+02 + 29 0.1662232093E+03 -0.1678305190E+04 0.1899958912E+02 + 29 0.1662470288E+03 -0.1678384562E+04 0.1900002189E+02 + 29 0.1662097179E+03 -0.1678282832E+04 0.1900185388E+02 + 29 0.1662174443E+03 -0.1678452541E+04 0.1899881802E+02 + 29 0.1662958256E+03 -0.1678063753E+04 0.1900202363E+02 + 29 0.1662135013E+03 -0.1678285813E+04 0.1900114167E+02 + 29 0.1662173098E+03 -0.1678196765E+04 0.1900215266E+02 + 29 0.1661748325E+03 -0.1678390252E+04 0.1900048930E+02 + 29 0.1662088124E+03 -0.1678321670E+04 0.1900065360E+02 + 29 0.1662785479E+03 -0.1678325896E+04 0.1899973787E+02 + 29 0.1662060139E+03 -0.1678127619E+04 0.1900270968E+02 + 29 0.1662165618E+03 -0.1678405051E+04 0.1899955230E+02 + 29 0.1662181159E+03 -0.1678563318E+04 0.1899689072E+02 + 29 0.1661943720E+03 -0.1678185316E+04 0.1900402822E+02 + 29 0.1661560510E+03 -0.1678706222E+04 0.1899647859E+02 + 29 0.1662076653E+03 -0.1678291979E+04 0.1899984695E+02 + 29 0.1661641354E+03 -0.1678694069E+04 0.1899681340E+02 + 29 0.1662169178E+03 -0.1678110553E+04 0.1900490947E+02 + 29 0.1662031065E+03 -0.1678345549E+04 0.1900030840E+02 + 29 0.1662509739E+03 -0.1678042221E+04 0.1900222133E+02 + 29 0.1661877097E+03 -0.1678225849E+04 0.1900281981E+02 + 29 0.1661951866E+03 -0.1678664083E+04 0.1899816173E+02 + 29 0.1662186655E+03 -0.1678345619E+04 0.1900022209E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8700000000E+02, Etot,Ep,Ek (eV) = -0.3576748420E+06 -0.3576794791E+06 0.4637193332E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8700000000E+02 0.49826E+03 0.30000E+03 0.32633E+03 0.10000E+03 0.28391E+05 + TOTAL MOMENTUM + 0.16923E+01 -0.15522E+01 0.70506E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9419950126E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726905E+03 -0.218900E+00 -0.543260E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.218909E+00 0.726735E+03 -0.256776E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.542714E-02 -0.256769E+00 0.728011E+03 + Pressure Internal(Hartree/bohr^3) + -0.4631035663E-02 0.1394617707E-05 0.3459312759E-07 + 0.1394617707E-05 -0.4629951737E-02 0.1635871539E-05 + 0.3459312759E-07 0.1635871539E-05 -0.4638078951E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001768970234080 0.997507625938293 0.990971924951487 1 1 1 + 29 0.159884121398749 0.159438852527002 0.988222537416824 1 1 1 + 29 0.161016067323415 0.990557074239597 0.246829325475187 1 1 1 + 29 0.000696153420487 0.167685373973983 0.257965352018136 1 1 1 + 29 0.978046564941077 0.000432062003416 0.481475521143410 1 1 1 + 29 0.167453215212616 0.152422053861381 0.510792818062561 1 1 1 + 29 0.176229896927727 0.994321218435266 0.750348936562375 1 1 1 + 29 0.994790551921445 0.155874968554059 0.738557807624812 1 1 1 + 29 0.992850362482390 0.321359749738424 0.019339088488496 1 1 1 + 29 0.155540477571649 0.484509172854993 0.017489452903380 1 1 1 + 29 0.165057306714909 0.335736354052593 0.284861470214883 1 1 1 + 29 0.006515579136978 0.509143646971049 0.269467213213955 1 1 1 + 29 0.997415494899664 0.331680101256831 0.502373370518587 1 1 1 + 29 0.169206709225899 0.502675530400467 0.530207530605048 1 1 1 + 29 0.182370403956081 0.323286237876614 0.744881619829733 1 1 1 + 29 0.996302503246059 0.493138019180341 0.769607073540680 1 1 1 + 29 0.993708130351094 0.676430452115203 0.004588548899993 1 1 1 + 29 0.167094439301848 0.832640714005267 0.997840825037776 1 1 1 + 29 0.174004741264864 0.668734975623809 0.277160466641232 1 1 1 + 29 0.004360905384556 0.821353208057334 0.264030720295153 1 1 1 + 29 0.999882379743918 0.662160353257732 0.526174871365727 1 1 1 + 29 0.180157250374262 0.827090965837880 0.521491404716307 1 1 1 + 29 0.163860411007946 0.653986100110274 0.777499697036809 1 1 1 + 29 0.002801377378157 0.845286719416874 0.735449535259323 1 1 1 + 29 0.329885739268478 0.006646897567412 0.012300311536750 1 1 1 + 29 0.502872215295985 0.162212742978424 0.978629233098773 1 1 1 + 29 0.501757821290087 0.008391775748711 0.249865522023397 1 1 1 + 29 0.330502916048442 0.162802016490300 0.266287641775447 1 1 1 + 29 0.345812414126664 0.004451082045108 0.495038924955792 1 1 1 + 29 0.510242799110051 0.176986508862590 0.502826520204128 1 1 1 + 29 0.513959787479579 0.004049151349013 0.725714435945380 1 1 1 + 29 0.343168808520686 0.162033305787201 0.738411994464442 1 1 1 + 29 0.328312583302922 0.317112168667573 0.017919540311592 1 1 1 + 29 0.499966809826532 0.502705942835431 0.015783152177728 1 1 1 + 29 0.502849175099240 0.325749886885533 0.235233617232030 1 1 1 + 29 0.330596228451741 0.498668408741137 0.256337844819572 1 1 1 + 29 0.348664837272812 0.329853767061953 0.508368187824787 1 1 1 + 29 0.501387957133939 0.500200116113828 0.506709294869976 1 1 1 + 29 0.499135781187081 0.336390195352562 0.775123268382115 1 1 1 + 29 0.327880962687205 0.497897474333556 0.807108278183064 1 1 1 + 29 0.331498814876464 0.671668081312636 0.028742763608391 1 1 1 + 29 0.507691617915470 0.829285532634942 0.015404899427875 1 1 1 + 29 0.499693639601741 0.666753191714791 0.276938671024745 1 1 1 + 29 0.336315721964953 0.841461729341060 0.254529929162996 1 1 1 + 29 0.333312102890843 0.656444302735677 0.543989884145629 1 1 1 + 29 0.504778663834213 0.827371872284631 0.506155695334781 1 1 1 + 29 0.502551854439326 0.662019988699232 0.775141679087162 1 1 1 + 29 0.345548566688669 0.835763612183781 0.773278202436629 1 1 1 + 29 0.665363451603073 0.999826322097626 0.984268798345429 1 1 1 + 29 0.838821474903685 0.159029701167657 0.988151944987118 1 1 1 + 29 0.822651509025639 0.009219306026306 0.243228498475789 1 1 1 + 29 0.661591226273121 0.166300229926596 0.230697173863345 1 1 1 + 29 0.673711028728338 0.005925377110338 0.491930277789172 1 1 1 + 29 0.826035232063900 0.179447029706635 0.500727005880738 1 1 1 + 29 0.828959463431861 0.999462801456787 0.743426825637139 1 1 1 + 29 0.677803516408542 0.175128103815043 0.742769511754830 1 1 1 + 29 0.678333964633244 0.342765286829393 0.995523710058446 1 1 1 + 29 0.843925599186081 0.498581488824375 0.026364195344734 1 1 1 + 29 0.823937032233719 0.324444627181639 0.259461833292533 1 1 1 + 29 0.666940943586367 0.502125068789536 0.247770113882885 1 1 1 + 29 0.665986155459213 0.347061348055879 0.504232384294469 1 1 1 + 29 0.832124563772761 0.496851085950095 0.480555589548976 1 1 1 + 29 0.834191755890795 0.337116320696599 0.754634261314470 1 1 1 + 29 0.674082221864798 0.506940401191293 0.755079479075048 1 1 1 + 29 0.668713570260997 0.665752733320640 0.003821865685358 1 1 1 + 29 0.826680050369802 0.844533689655961 0.006306451124435 1 1 1 + 29 0.829428341403566 0.666755499914758 0.243676685216200 1 1 1 + 29 0.668962568600348 0.831949920106096 0.261811671706169 1 1 1 + 29 0.666283847798759 0.663828568322489 0.501080981058466 1 1 1 + 29 0.824366850108506 0.825965060513533 0.501027250856706 1 1 1 + 29 0.838999115774205 0.671854899323958 0.759008261432311 1 1 1 + 29 0.662499536714510 0.819786396860091 0.742381507709294 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001768970234080 -0.002492374061706 -0.009028075048512 1 1 1 + 29 0.159884121398748 0.159438852527003 -0.011777462583176 1 1 1 + 29 0.161016067323415 -0.009442925760404 0.246829325475188 1 1 1 + 29 0.000696153420487 0.167685373973983 0.257965352018136 1 1 1 + 29 -0.021953435058924 0.000432062003416 0.481475521143410 1 1 1 + 29 0.167453215212616 0.152422053861380 0.510792818062560 1 1 1 + 29 0.176229896927727 -0.005678781564733 0.750348936562376 1 1 1 + 29 -0.005209448078554 0.155874968554058 0.738557807624813 1 1 1 + 29 -0.007149637517609 0.321359749738424 0.019339088488496 1 1 1 + 29 0.155540477571649 0.484509172854993 0.017489452903380 1 1 1 + 29 0.165057306714909 0.335736354052593 0.284861470214883 1 1 1 + 29 0.006515579136978 0.509143646971050 0.269467213213955 1 1 1 + 29 -0.002584505100337 0.331680101256832 0.502373370518587 1 1 1 + 29 0.169206709225899 0.502675530400467 0.530207530605049 1 1 1 + 29 0.182370403956081 0.323286237876616 0.744881619829733 1 1 1 + 29 -0.003697496753941 0.493138019180340 0.769607073540680 1 1 1 + 29 -0.006291869648905 0.676430452115202 0.004588548899994 1 1 1 + 29 0.167094439301849 0.832640714005268 -0.002159174962225 1 1 1 + 29 0.174004741264863 0.668734975623809 0.277160466641233 1 1 1 + 29 0.004360905384555 0.821353208057334 0.264030720295152 1 1 1 + 29 -0.000117620256081 0.662160353257734 0.526174871365727 1 1 1 + 29 0.180157250374262 0.827090965837881 0.521491404716306 1 1 1 + 29 0.163860411007946 0.653986100110274 0.777499697036809 1 1 1 + 29 0.002801377378156 0.845286719416874 0.735449535259323 1 1 1 + 29 0.329885739268478 0.006646897567411 0.012300311536750 1 1 1 + 29 0.502872215295985 0.162212742978423 -0.021370766901225 1 1 1 + 29 0.501757821290088 0.008391775748710 0.249865522023397 1 1 1 + 29 0.330502916048441 0.162802016490299 0.266287641775447 1 1 1 + 29 0.345812414126664 0.004451082045109 0.495038924955792 1 1 1 + 29 0.510242799110050 0.176986508862589 0.502826520204128 1 1 1 + 29 0.513959787479580 0.004049151349013 0.725714435945380 1 1 1 + 29 0.343168808520686 0.162033305787201 0.738411994464444 1 1 1 + 29 0.328312583302922 0.317112168667572 0.017919540311591 1 1 1 + 29 0.499966809826533 0.502705942835432 0.015783152177729 1 1 1 + 29 0.502849175099241 0.325749886885532 0.235233617232030 1 1 1 + 29 0.330596228451741 0.498668408741137 0.256337844819571 1 1 1 + 29 0.348664837272812 0.329853767061952 0.508368187824786 1 1 1 + 29 0.501387957133940 0.500200116113828 0.506709294869976 1 1 1 + 29 0.499135781187081 0.336390195352562 0.775123268382115 1 1 1 + 29 0.327880962687205 0.497897474333555 0.807108278183063 1 1 1 + 29 0.331498814876464 0.671668081312636 0.028742763608391 1 1 1 + 29 0.507691617915470 0.829285532634942 0.015404899427875 1 1 1 + 29 0.499693639601741 0.666753191714791 0.276938671024745 1 1 1 + 29 0.336315721964952 0.841461729341059 0.254529929162996 1 1 1 + 29 0.333312102890843 0.656444302735676 0.543989884145629 1 1 1 + 29 0.504778663834213 0.827371872284631 0.506155695334781 1 1 1 + 29 0.502551854439326 0.662019988699233 0.775141679087161 1 1 1 + 29 0.345548566688669 0.835763612183781 0.773278202436628 1 1 1 + 29 0.665363451603072 -0.000173677902374 -0.015731201654571 1 1 1 + 29 0.838821474903686 0.159029701167656 -0.011848055012882 1 1 1 + 29 0.822651509025640 0.009219306026307 0.243228498475790 1 1 1 + 29 0.661591226273120 0.166300229926596 0.230697173863345 1 1 1 + 29 0.673711028728339 0.005925377110338 0.491930277789173 1 1 1 + 29 0.826035232063900 0.179447029706634 0.500727005880738 1 1 1 + 29 0.828959463431861 -0.000537198543212 0.743426825637139 1 1 1 + 29 0.677803516408542 0.175128103815044 0.742769511754828 1 1 1 + 29 0.678333964633244 0.342765286829394 -0.004476289941554 1 1 1 + 29 0.843925599186081 0.498581488824375 0.026364195344734 1 1 1 + 29 0.823937032233719 0.324444627181640 0.259461833292532 1 1 1 + 29 0.666940943586367 0.502125068789536 0.247770113882885 1 1 1 + 29 0.665986155459213 0.347061348055879 0.504232384294469 1 1 1 + 29 0.832124563772761 0.496851085950096 0.480555589548977 1 1 1 + 29 0.834191755890794 0.337116320696600 0.754634261314471 1 1 1 + 29 0.674082221864797 0.506940401191292 0.755079479075048 1 1 1 + 29 0.668713570260997 0.665752733320640 0.003821865685359 1 1 1 + 29 0.826680050369802 0.844533689655959 0.006306451124435 1 1 1 + 29 0.829428341403566 0.666755499914758 0.243676685216200 1 1 1 + 29 0.668962568600346 0.831949920106096 0.261811671706169 1 1 1 + 29 0.666283847798760 0.663828568322489 0.501080981058466 1 1 1 + 29 0.824366850108506 0.825965060513533 0.501027250856705 1 1 1 + 29 0.838999115774204 0.671854899323957 0.759008261432311 1 1 1 + 29 0.662499536714510 0.819786396860090 0.742381507709293 1 1 1 + Force (-force, eV/Angstrom) + 29 0.232556285551256 0.183008863828658 -0.540167497757601 + 29 -0.187707283101899 -0.351803956114659 -0.482369893977741 + 29 0.036928541256381 -0.451813136311244 -0.576951971164569 + 29 -0.046652097041497 0.379085836054531 0.127851796687012 + 29 -0.874654732884701 0.163825318843638 -0.314089524662072 + 29 0.287040365690022 -0.293275161714514 0.455808728027182 + 29 0.097944387165575 -0.221011827911106 0.042227328451758 + 29 -0.382079037317638 -0.536369298251148 -0.077972182439300 + 29 -0.454408772675559 -0.473248675373954 0.475930808409694 + 29 -0.174773271196682 -0.267974508765777 -0.101310237435869 + 29 -0.358396524045125 0.350153642132791 0.556787404225288 + 29 -0.013083257654919 0.239081293848554 0.177247970610827 + 29 -0.198458699390146 -0.195526793491363 -0.495353799895968 + 29 -0.044896684683469 0.521578279363765 0.409441842128604 + 29 0.938804950127111 -0.178173292338042 -0.248677068748675 + 29 -0.129231598605309 -0.004629034570972 0.312482589506747 + 29 -0.425635080129064 0.281763878487413 0.007806366418565 + 29 0.095745281193789 0.092052940036148 -0.277131898679445 + 29 0.079887472146165 0.129671657001787 0.288185388937259 + 29 0.299322061852194 -0.434914601597741 -0.059892745970908 + 29 -0.153851202433945 -0.211923829192788 0.427319102230326 + 29 0.174209069739043 -0.256115053106413 0.268984419962985 + 29 0.045486429099099 -0.765251547006586 -0.010859136744477 + 29 0.268944406376974 0.561025779993424 -0.413988479207499 + 29 -0.433396559445939 0.196743693543843 0.368187305925950 + 29 -0.074639671197915 0.065584491859596 -0.661418700824729 + 29 -0.315358937787488 0.496664315433789 0.139504885314262 + 29 0.119128025465863 -0.313365530328468 0.382677132501821 + 29 0.477252279696045 0.714814873715301 -0.403113147579650 + 29 -0.187759607099205 0.217270712544536 0.253055353379125 + 29 0.318476779653982 0.362492312230897 -0.729673244865200 + 29 0.324640986070288 0.124599874258773 -0.625780263284669 + 29 0.165353534971307 -0.288904003917938 0.133401590634401 + 29 -0.203072172392561 0.066182268859260 -0.212020358297007 + 29 -0.010941419315926 -0.412167326514670 -0.403690795108997 + 29 -0.134107874424667 0.231863906805864 -0.320092837884661 + 29 0.553278913221948 -0.586280272256102 0.293497928755188 + 29 0.148157246575049 0.146800606216960 -0.256508902944431 + 29 -0.214669369398491 -0.362036211127201 0.653662720588650 + 29 -0.329547896594043 0.091441800940957 1.129433396094939 + 29 -0.197350101884072 0.149885224671925 0.433305745196865 + 29 0.189821297012371 -0.384246124008384 0.022038730229626 + 29 0.406826779637464 0.079175180742350 0.850893622498875 + 29 -0.076577112627333 0.355081277594994 -0.219492451755660 + 29 -0.322296978248098 -0.268012149036124 0.638221423864947 + 29 0.604274878397673 -0.371003299732053 0.035916950568707 + 29 0.384120858657675 0.102168618023730 0.545422339848033 + 29 0.062151444640462 0.013879354382285 0.403465130915333 + 29 0.205387270438358 0.065410250335557 -0.264614842135006 + 29 0.422486033838065 -0.392695893889477 -0.437199975767422 + 29 -0.540628020199774 0.332776886423148 0.096744639522840 + 29 -0.277824176875290 -0.213572476007239 -0.225822396301367 + 29 0.340210707899904 0.196373748744766 -0.098351731650394 + 29 -0.240126675991691 0.732790597165698 0.160866950453442 + 29 0.099904991917620 0.385162676217398 0.055853349276197 + 29 0.785677299586307 0.141286430804451 -0.461290340745371 + 29 0.526450466635687 0.524129722010181 -0.205567278394566 + 29 0.219349218710921 -0.020032551280090 0.672521419202349 + 29 -0.473573316528301 -0.347406672490108 0.676576893589773 + 29 0.313711065321216 0.153555324728089 -0.118371548351854 + 29 0.364063882008449 0.514721083654660 -0.142435410383453 + 29 -0.235461348142554 -0.439394771984610 -1.053908699948119 + 29 -0.349299799815432 -0.132353429539484 0.094394445808608 + 29 0.042901440372621 0.205958914313722 -0.060290767698052 + 29 -0.210308056231762 -0.046417716737409 -0.255420525530629 + 29 -0.359921147824740 0.619851081623952 0.245377608207295 + 29 -0.317274805598723 -0.347889974954557 -0.557427712551470 + 29 0.349276457170989 -0.237453602518960 0.506007864036845 + 29 -0.263788223008575 0.473144664551495 -0.185086037218602 + 29 -0.748666004735264 -0.279763102357161 0.032597595774994 + 29 0.302816449582485 0.312715029294572 -0.071284067118095 + 29 -0.315497228785176 -0.916486904799649 -0.684329657284228 + Velocity (bohr/fs) + 29 0.003194298933126 -0.001437968764276 -0.004448108647428 + 29 0.004967630596818 -0.013273594598393 0.002598958991408 + 29 0.002382781303005 0.004563818019295 0.003979650320938 + 29 -0.007362359775668 -0.000646312750488 -0.002824748179875 + 29 0.000133841516590 0.001660801582034 0.000702703436946 + 29 0.002852837460972 -0.002460380239308 0.005527800372384 + 29 0.001320028698045 0.003290420694837 0.009041480440441 + 29 -0.008049604034495 -0.004553621919828 0.004174118090856 + 29 -0.002577236883316 0.006358220372737 0.000614975951751 + 29 0.005440817106054 0.000456518225382 -0.002741733556528 + 29 -0.003679763127900 -0.000209243797112 -0.000843821508555 + 29 0.000628441305798 -0.002103378866335 0.003725616214999 + 29 -0.002770423706347 -0.001285435695911 -0.000355278943904 + 29 0.006993265615172 0.001987750100009 -0.000244349084050 + 29 -0.006994451722414 -0.009091641539690 0.004858095004931 + 29 0.006216586080619 0.004175700479765 0.004040051384689 + 29 0.000196325725063 -0.003503865024761 0.006498187162234 + 29 0.004509139673582 0.004841638749381 0.001846408334751 + 29 -0.001072410728578 0.000565897936304 -0.000072478595874 + 29 0.006689346763975 -0.002827135135847 -0.001090781509186 + 29 0.002097421930763 0.003212312715255 0.002792748159255 + 29 -0.001705692238653 -0.002287769852290 0.010933584881649 + 29 0.009293686088145 0.001838377265809 0.005105398680316 + 29 0.003233123141593 -0.006013443362760 0.006524657257860 + 29 -0.005673382155191 -0.006074272681310 -0.003845671560334 + 29 -0.003743336176789 0.003111863748288 0.006039193254360 + 29 -0.004413671833115 0.007446539277736 0.007252095736929 + 29 0.005290031358428 -0.000758311753350 -0.004887767436424 + 29 0.000376394376806 -0.006669719601676 0.001125712893012 + 29 -0.001003082252249 0.000812775769438 0.005891971612881 + 29 -0.000854481613716 0.009174339951803 0.004517178266437 + 29 -0.000992151183891 0.005037611462832 -0.002916548775656 + 29 0.000421767639107 0.001517853422885 -0.001139689954197 + 29 -0.001164695704623 0.009553103994553 -0.000469482481033 + 29 -0.003004359630971 -0.002100831819964 0.008702951079553 + 29 -0.000809305890529 -0.004893846724185 -0.001058533597334 + 29 0.001030102704859 -0.006904651232488 0.005854059998495 + 29 0.007931886706476 0.009267051040721 0.000208196575185 + 29 -0.003466985916430 -0.000712839654889 -0.001045847815081 + 29 -0.006416861139638 0.003740841334536 0.007362583733417 + 29 -0.007115288645944 -0.005347257594097 -0.001327709246976 + 29 0.000249213773177 0.000165948221228 -0.001159856664252 + 29 0.001716890733595 -0.000479106983344 0.001216637584668 + 29 0.003075824693133 -0.002115869614569 -0.006454599609231 + 29 -0.005449884765129 0.002998135402575 0.007313276490973 + 29 0.003496146690904 -0.008509707440852 0.003708945690957 + 29 0.007013343445219 0.001623144633152 0.000194213532178 + 29 -0.003755168049821 0.001838788484031 0.003443025868947 + 29 0.003764567894998 -0.002901510466688 0.003291995329621 + 29 0.000242821591719 0.002965882691756 -0.008865887806140 + 29 0.005090024671072 0.000222620407416 0.007093070936791 + 29 0.010120837673929 0.002198227969843 -0.006136461127991 + 29 -0.004317830018521 -0.002763063854744 0.002125169215470 + 29 0.002361654325386 0.002453809518492 -0.001753071379241 + 29 0.006732543391383 0.006904418327153 0.001752176387985 + 29 -0.001857581405064 -0.006802909217810 -0.007678364361166 + 29 -0.002662368063292 0.009509446079439 0.000404634881094 + 29 -0.004658779877013 -0.001121299574316 0.002273443948654 + 29 0.006451236729293 0.002190837536581 0.002059406009924 + 29 0.007190698799797 -0.006074787904710 0.007243298325967 + 29 0.002851364961053 -0.000675785324695 -0.006443766391638 + 29 -0.004552773677599 0.002375709771890 0.004044579922691 + 29 0.000116523554736 -0.003516919828675 -0.002023897528031 + 29 0.005564086298992 -0.005707096519831 0.010287258228005 + 29 -0.006417912526925 0.000923237531908 0.010594359510926 + 29 -0.003708574793675 0.000415128273822 -0.007910050620397 + 29 0.001911192317283 -0.006993214838899 0.003423949894007 + 29 0.003761071331064 -0.006519567317794 -0.004551260729292 + 29 -0.006793221618166 0.002684777682439 0.004984270366862 + 29 -0.009475030403176 0.005008901798416 0.002930894425604 + 29 0.005728707163232 -0.002084130857587 -0.004159219564398 + 29 -0.001151337773120 -0.010574466753225 -0.007826365142835 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459064E+06 + 29 0.1662098206E+03 -0.1678568844E+04 0.1899801398E+02 + 29 0.1661940880E+03 -0.1678779157E+04 0.1899746244E+02 + 29 0.1661615006E+03 -0.1678715512E+04 0.1899894681E+02 + 29 0.1661679969E+03 -0.1678409190E+04 0.1900273619E+02 + 29 0.1661972773E+03 -0.1678536957E+04 0.1900177795E+02 + 29 0.1661617501E+03 -0.1678434623E+04 0.1900190039E+02 + 29 0.1662349524E+03 -0.1678295008E+04 0.1900359624E+02 + 29 0.1662039936E+03 -0.1678698091E+04 0.1899564601E+02 + 29 0.1661939070E+03 -0.1678726945E+04 0.1899835323E+02 + 29 0.1662198084E+03 -0.1678680392E+04 0.1899880279E+02 + 29 0.1661626876E+03 -0.1678632791E+04 0.1900144273E+02 + 29 0.1662126705E+03 -0.1678550861E+04 0.1899891163E+02 + 29 0.1661657255E+03 -0.1678505928E+04 0.1900033534E+02 + 29 0.1662083840E+03 -0.1678415442E+04 0.1900224579E+02 + 29 0.1661854133E+03 -0.1678904717E+04 0.1899572719E+02 + 29 0.1661508231E+03 -0.1678582291E+04 0.1900050274E+02 + 29 0.1661916735E+03 -0.1678605287E+04 0.1899994723E+02 + 29 0.1661754097E+03 -0.1678384873E+04 0.1900204299E+02 + 29 0.1661980950E+03 -0.1678657421E+04 0.1899776997E+02 + 29 0.1661644240E+03 -0.1678907880E+04 0.1899607892E+02 + 29 0.1661927107E+03 -0.1678538172E+04 0.1900032669E+02 + 29 0.1661930394E+03 -0.1678898748E+04 0.1899572525E+02 + 29 0.1662368005E+03 -0.1678294293E+04 0.1900178813E+02 + 29 0.1661748555E+03 -0.1678567493E+04 0.1899896368E+02 + 29 0.1662105049E+03 -0.1678726026E+04 0.1899616982E+02 + 29 0.1662054336E+03 -0.1678332161E+04 0.1900306235E+02 + 29 0.1661666367E+03 -0.1678541434E+04 0.1899830924E+02 + 29 0.1662311061E+03 -0.1678523631E+04 0.1899913031E+02 + 29 0.1662292682E+03 -0.1678182479E+04 0.1900522544E+02 + 29 0.1662310112E+03 -0.1678316847E+04 0.1899971975E+02 + 29 0.1661974718E+03 -0.1678435379E+04 0.1900025763E+02 + 29 0.1662489174E+03 -0.1678087397E+04 0.1900297038E+02 + 29 0.1661745250E+03 -0.1678451010E+04 0.1900189606E+02 + 29 0.1662090455E+03 -0.1678223696E+04 0.1900422926E+02 + 29 0.1661553714E+03 -0.1678637918E+04 0.1899658258E+02 + 29 0.1661390830E+03 -0.1678790733E+04 0.1899695942E+02 + 29 0.1662200813E+03 -0.1678629996E+04 0.1899877313E+02 + 29 0.1661715797E+03 -0.1678737715E+04 0.1899823323E+02 + 29 0.1661654357E+03 -0.1678685673E+04 0.1899573637E+02 + 29 0.1662692499E+03 -0.1678358964E+04 0.1900163806E+02 + 29 0.1661989717E+03 -0.1678327413E+04 0.1900314668E+02 + 29 0.1661612749E+03 -0.1678699183E+04 0.1899720748E+02 + 29 0.1662101382E+03 -0.1678459716E+04 0.1899969799E+02 + 29 0.1661841443E+03 -0.1678510679E+04 0.1900072449E+02 + 29 0.1662012165E+03 -0.1678690855E+04 0.1899869555E+02 + 29 0.1662015028E+03 -0.1678478602E+04 0.1899915643E+02 + 29 0.1662305511E+03 -0.1678276894E+04 0.1900222105E+02 + 29 0.1661466434E+03 -0.1678766407E+04 0.1899610173E+02 + 29 0.1661634966E+03 -0.1678308513E+04 0.1900350031E+02 + 29 0.1662249039E+03 -0.1678315464E+04 0.1899969880E+02 + 29 0.1662447511E+03 -0.1678410777E+04 0.1900017403E+02 + 29 0.1662055395E+03 -0.1678298446E+04 0.1900173287E+02 + 29 0.1662144783E+03 -0.1678447276E+04 0.1899865056E+02 + 29 0.1663004581E+03 -0.1678041455E+04 0.1900201631E+02 + 29 0.1662186398E+03 -0.1678286883E+04 0.1900128591E+02 + 29 0.1662165578E+03 -0.1678172326E+04 0.1900190531E+02 + 29 0.1661753828E+03 -0.1678414439E+04 0.1900061016E+02 + 29 0.1662119555E+03 -0.1678312494E+04 0.1900073416E+02 + 29 0.1662830151E+03 -0.1678320117E+04 0.1899989407E+02 + 29 0.1662099449E+03 -0.1678112774E+04 0.1900273246E+02 + 29 0.1662175882E+03 -0.1678397628E+04 0.1899951561E+02 + 29 0.1662195816E+03 -0.1678557559E+04 0.1899690196E+02 + 29 0.1661928240E+03 -0.1678189640E+04 0.1900395850E+02 + 29 0.1661535825E+03 -0.1678669884E+04 0.1899633735E+02 + 29 0.1662072020E+03 -0.1678267090E+04 0.1899968301E+02 + 29 0.1661625280E+03 -0.1678721410E+04 0.1899686444E+02 + 29 0.1662167020E+03 -0.1678114800E+04 0.1900482773E+02 + 29 0.1662028391E+03 -0.1678326418E+04 0.1900022923E+02 + 29 0.1662583908E+03 -0.1677995094E+04 0.1900229442E+02 + 29 0.1661883286E+03 -0.1678258851E+04 0.1900289053E+02 + 29 0.1661943208E+03 -0.1678679876E+04 0.1899827736E+02 + 29 0.1662273115E+03 -0.1678330005E+04 0.1900035521E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8800000000E+02, Etot,Ep,Ek (eV) = -0.3576756366E+06 -0.3576794455E+06 0.3808865514E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8800000000E+02 0.40926E+03 0.30000E+03 0.32727E+03 0.10000E+03 0.28800E+05 + TOTAL MOMENTUM + 0.15400E+01 -0.14118E+01 0.64143E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9869263245E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726745E+03 -0.157675E+00 0.102433E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.157677E+00 0.726600E+03 -0.262262E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.101947E-02 -0.262260E+00 0.727814E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630015981E-02 0.1004535355E-05 -0.6510419304E-08 + 0.1004535355E-05 -0.4629094531E-02 0.1670836023E-05 + -0.6510419304E-08 0.1670836023E-05 -0.4636824682E-02 + Position (normalized), move_x, move_y, move_z + 29 0.001915611560310 0.997439602340034 0.990667892230348 1 1 1 + 29 0.160116010485534 0.158825204299568 0.988408543501655 1 1 1 + 29 0.161126408351765 0.990772065586318 0.247112452167677 1 1 1 + 29 0.000354748408403 0.167652725638272 0.257767341734672 1 1 1 + 29 0.978058889537663 0.000508004874274 0.481527738483636 1 1 1 + 29 0.167583626532947 0.152309902390838 0.511172907448380 1 1 1 + 29 0.176290482882258 0.994475490945189 0.750977997467480 1 1 1 + 29 0.994419591816740 0.155667356030717 0.738849243516447 1 1 1 + 29 0.992733913023057 0.321658179794187 0.019376916730766 1 1 1 + 29 0.155794239681500 0.484532235232922 0.017299624551620 1 1 1 + 29 0.164889011490028 0.335724194875882 0.284796883665975 1 1 1 + 29 0.006544840273474 0.509044345879444 0.269724747362499 1 1 1 + 29 0.997288289871692 0.331621802889781 0.502353827002634 1 1 1 + 29 0.169531622132960 0.502764148872482 0.530186226199640 1 1 1 + 29 0.182039189234623 0.322865485674152 0.745222466258339 1 1 1 + 29 0.996591955168643 0.493331870690358 0.769885082347753 1 1 1 + 29 0.993720217398235 0.676265847836918 0.005040896500576 1 1 1 + 29 0.167303066283145 0.832864800054191 0.997972284227592 1 1 1 + 29 0.173954406022280 0.668760336157576 0.277152399573736 1 1 1 + 29 0.004669306154946 0.821225023101713 0.263955403591583 1 1 1 + 29 0.999980808738428 0.662310936802267 0.526364834259846 1 1 1 + 29 0.180076861627181 0.826986566564579 0.522249824480875 1 1 1 + 29 0.164291468537791 0.654076777850960 0.777855268863930 1 1 1 + 29 0.002949566481991 0.845003679119184 0.735908147157365 1 1 1 + 29 0.329625432406389 0.006363579474125 0.012028701290637 1 1 1 + 29 0.502698986332902 0.162356724819125 0.979056638694705 1 1 1 + 29 0.501555160232558 0.008733943283117 0.250368979221058 1 1 1 + 29 0.330747625467798 0.162769008563118 0.265943324817386 1 1 1 + 29 0.345826549726503 0.004136505352970 0.495121527048223 1 1 1 + 29 0.510197552171956 0.177022716314030 0.503234089933340 1 1 1 + 29 0.513917900330322 0.004472454030029 0.726036588311716 1 1 1 + 29 0.343120488229300 0.162266260655790 0.738215492395851 1 1 1 + 29 0.328331004539937 0.317184640199777 0.017838792255996 1 1 1 + 29 0.499914168450725 0.503148896871870 0.015752687398407 1 1 1 + 29 0.502709801312055 0.325655255036972 0.235843782597764 1 1 1 + 29 0.330559600904148 0.498439635831036 0.256267500816601 1 1 1 + 29 0.348708784089543 0.329537378032606 0.508772694069989 1 1 1 + 29 0.501755087954691 0.500629229354175 0.506726479118873 1 1 1 + 29 0.498976357835394 0.336359638174397 0.775043600496602 1 1 1 + 29 0.327585420822146 0.498070470080423 0.807609051345823 1 1 1 + 29 0.331169931008380 0.671418835778954 0.028645781247477 1 1 1 + 29 0.507701858914262 0.829295920448965 0.015323914615990 1 1 1 + 29 0.499770487775308 0.666730400214870 0.277014458882271 1 1 1 + 29 0.336459024464008 0.841361037854696 0.254082835239240 1 1 1 + 29 0.333061393495563 0.656585336987134 0.544492373333957 1 1 1 + 29 0.504936718091772 0.826979478638090 0.506413550278043 1 1 1 + 29 0.502874701241652 0.662094614552452 0.775149483764388 1 1 1 + 29 0.345373832621720 0.835848864332271 0.773513690273040 1 1 1 + 29 0.665536752373707 0.999691188597015 0.984500773798842 1 1 1 + 29 0.838829793308425 0.159170109686481 0.987539249722879 1 1 1 + 29 0.822891545412416 0.009227313674091 0.243721331961600 1 1 1 + 29 0.662062936182116 0.166403755271438 0.230272296347708 1 1 1 + 29 0.673508235045609 0.005795754550788 0.492079271398896 1 1 1 + 29 0.826146528565104 0.179555804793488 0.500603263892402 1 1 1 + 29 0.829271262770629 0.999780585114422 0.743548233603512 1 1 1 + 29 0.677711804551118 0.174811352898131 0.742239749078588 1 1 1 + 29 0.678206709342105 0.343203014238678 0.995554037136094 1 1 1 + 29 0.843707824584661 0.498529582614462 0.026515431966997 1 1 1 + 29 0.824239782001946 0.324548744745097 0.259598125238661 1 1 1 + 29 0.667272514542189 0.501842028588219 0.248275661686739 1 1 1 + 29 0.666115960180583 0.347026383883532 0.503785236893461 1 1 1 + 29 0.831914887833177 0.496964427362633 0.480848236460294 1 1 1 + 29 0.834199605401333 0.336954004378579 0.754492360120317 1 1 1 + 29 0.674340184490699 0.506674061536074 0.755796350561793 1 1 1 + 29 0.668417146329557 0.665795910654065 0.004562164167479 1 1 1 + 29 0.826510428477981 0.844548626625929 0.005753150090156 1 1 1 + 29 0.829519268398853 0.666433334214443 0.243920917194961 1 1 1 + 29 0.669134701556175 0.831648967466577 0.261489490893283 1 1 1 + 29 0.665970377261315 0.663949878462526 0.501429945738619 1 1 1 + 29 0.823932289227978 0.826199508542274 0.501230969595297 1 1 1 + 29 0.839262903112526 0.671755977084047 0.758719427371218 1 1 1 + 29 0.662448301002500 0.819301977338602 0.741843778581144 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.001915611560310 -0.002560397659966 -0.009332107769651 1 1 1 + 29 0.160116010485534 0.158825204299569 -0.011591456498345 1 1 1 + 29 0.161126408351765 -0.009227934413683 0.247112452167678 1 1 1 + 29 0.000354748408402 0.167652725638273 0.257767341734672 1 1 1 + 29 -0.021941110462337 0.000508004874274 0.481527738483635 1 1 1 + 29 0.167583626532946 0.152309902390837 0.511172907448380 1 1 1 + 29 0.176290482882259 -0.005524509054811 0.750977997467480 1 1 1 + 29 -0.005580408183259 0.155667356030716 0.738849243516448 1 1 1 + 29 -0.007266086976943 0.321658179794187 0.019376916730766 1 1 1 + 29 0.155794239681500 0.484532235232922 0.017299624551620 1 1 1 + 29 0.164889011490028 0.335724194875883 0.284796883665975 1 1 1 + 29 0.006544840273475 0.509044345879445 0.269724747362499 1 1 1 + 29 -0.002711710128309 0.331621802889782 0.502353827002634 1 1 1 + 29 0.169531622132960 0.502764148872482 0.530186226199641 1 1 1 + 29 0.182039189234624 0.322865485674153 0.745222466258339 1 1 1 + 29 -0.003408044831357 0.493331870690357 0.769885082347754 1 1 1 + 29 -0.006279782601764 0.676265847836917 0.005040896500576 1 1 1 + 29 0.167303066283146 0.832864800054192 -0.002027715772409 1 1 1 + 29 0.173954406022279 0.668760336157576 0.277152399573736 1 1 1 + 29 0.004669306154945 0.821225023101713 0.263955403591583 1 1 1 + 29 -0.000019191261571 0.662310936802268 0.526364834259846 1 1 1 + 29 0.180076861627182 0.826986566564579 0.522249824480874 1 1 1 + 29 0.164291468537790 0.654076777850959 0.777855268863930 1 1 1 + 29 0.002949566481990 0.845003679119184 0.735908147157365 1 1 1 + 29 0.329625432406389 0.006363579474124 0.012028701290638 1 1 1 + 29 0.502698986332902 0.162356724819125 -0.020943361305293 1 1 1 + 29 0.501555160232558 0.008733943283115 0.250368979221058 1 1 1 + 29 0.330747625467797 0.162769008563117 0.265943324817386 1 1 1 + 29 0.345826549726503 0.004136505352971 0.495121527048223 1 1 1 + 29 0.510197552171955 0.177022716314029 0.503234089933341 1 1 1 + 29 0.513917900330323 0.004472454030029 0.726036588311716 1 1 1 + 29 0.343120488229300 0.162266260655791 0.738215492395853 1 1 1 + 29 0.328331004539937 0.317184640199777 0.017838792255995 1 1 1 + 29 0.499914168450726 0.503148896871871 0.015752687398408 1 1 1 + 29 0.502709801312056 0.325655255036972 0.235843782597765 1 1 1 + 29 0.330559600904148 0.498439635831036 0.256267500816600 1 1 1 + 29 0.348708784089542 0.329537378032605 0.508772694069989 1 1 1 + 29 0.501755087954692 0.500629229354175 0.506726479118873 1 1 1 + 29 0.498976357835394 0.336359638174397 0.775043600496602 1 1 1 + 29 0.327585420822147 0.498070470080421 0.807609051345822 1 1 1 + 29 0.331169931008380 0.671418835778955 0.028645781247477 1 1 1 + 29 0.507701858914262 0.829295920448964 0.015323914615990 1 1 1 + 29 0.499770487775309 0.666730400214871 0.277014458882271 1 1 1 + 29 0.336459024464007 0.841361037854695 0.254082835239240 1 1 1 + 29 0.333061393495563 0.656585336987132 0.544492373333956 1 1 1 + 29 0.504936718091772 0.826979478638090 0.506413550278043 1 1 1 + 29 0.502874701241652 0.662094614552452 0.775149483764387 1 1 1 + 29 0.345373832621720 0.835848864332271 0.773513690273040 1 1 1 + 29 0.665536752373705 -0.000308811402985 -0.015499226201158 1 1 1 + 29 0.838829793308425 0.159170109686480 -0.012460750277121 1 1 1 + 29 0.822891545412416 0.009227313674091 0.243721331961600 1 1 1 + 29 0.662062936182116 0.166403755271438 0.230272296347709 1 1 1 + 29 0.673508235045610 0.005795754550788 0.492079271398897 1 1 1 + 29 0.826146528565105 0.179555804793487 0.500603263892402 1 1 1 + 29 0.829271262770629 -0.000219414885578 0.743548233603512 1 1 1 + 29 0.677711804551118 0.174811352898132 0.742239749078586 1 1 1 + 29 0.678206709342106 0.343203014238678 -0.004445962863906 1 1 1 + 29 0.843707824584661 0.498529582614462 0.026515431966998 1 1 1 + 29 0.824239782001946 0.324548744745097 0.259598125238661 1 1 1 + 29 0.667272514542189 0.501842028588218 0.248275661686740 1 1 1 + 29 0.666115960180583 0.347026383883532 0.503785236893461 1 1 1 + 29 0.831914887833178 0.496964427362633 0.480848236460295 1 1 1 + 29 0.834199605401332 0.336954004378580 0.754492360120318 1 1 1 + 29 0.674340184490698 0.506674061536073 0.755796350561793 1 1 1 + 29 0.668417146329556 0.665795910654065 0.004562164167479 1 1 1 + 29 0.826510428477981 0.844548626625927 0.005753150090156 1 1 1 + 29 0.829519268398853 0.666433334214442 0.243920917194961 1 1 1 + 29 0.669134701556174 0.831648967466577 0.261489490893283 1 1 1 + 29 0.665970377261315 0.663949878462526 0.501429945738619 1 1 1 + 29 0.823932289227978 0.826199508542274 0.501230969595296 1 1 1 + 29 0.839262903112525 0.671755977084046 0.758719427371218 1 1 1 + 29 0.662448301002500 0.819301977338601 0.741843778581143 1 1 1 + Force (-force, eV/Angstrom) + 29 0.256184961590901 0.186787006036561 -0.572533256422124 + 29 -0.160652352069774 -0.420339192963718 -0.491058960723677 + 29 0.043916915206842 -0.434843720619703 -0.578181588489289 + 29 -0.081763927949152 0.376415473193011 0.127680714263252 + 29 -0.888905487803461 0.186219111341395 -0.323130273417374 + 29 0.300462627450951 -0.298629759844801 0.483065927112236 + 29 0.104641301733707 -0.207788292772092 0.090898551285318 + 29 -0.438410192548043 -0.566552037839817 -0.054556137999059 + 29 -0.481437163058567 -0.446174106320052 0.476783477304073 + 29 -0.144180037883241 -0.261490436411111 -0.135193187947104 + 29 -0.368543198067275 0.363708774356827 0.547356445160820 + 29 -0.013788273941169 0.234457626051774 0.184122967295640 + 29 -0.217776497483831 -0.203814847498461 -0.508341603843357 + 29 -0.021430719182695 0.542398406729846 0.397231862556214 + 29 0.931429439667736 -0.214737973163083 -0.239395159455415 + 29 -0.115956196283364 0.010089802934816 0.322227224123037 + 29 -0.435483524963928 0.270136498688921 0.023805176280248 + 29 0.119967432787733 0.115847385285162 -0.288476507131905 + 29 0.068296997911455 0.133510819382015 0.279667731617479 + 29 0.322977385181077 -0.453653640764582 -0.078686976889317 + 29 -0.163257110588291 -0.195466829492704 0.436076707577816 + 29 0.166723145351392 -0.264028438034206 0.301682243021191 + 29 0.097288756014348 -0.772333225743425 -0.006347978741774 + 29 0.283523712390895 0.539862784738575 -0.401419476015125 + 29 -0.487220355486269 0.172922226573508 0.341623745154224 + 29 -0.089072304795250 0.078233532516172 -0.651817999600674 + 29 -0.342541512168004 0.521478526770468 0.169155456181943 + 29 0.145136103692989 -0.311104772375431 0.361095851208035 + 29 0.481883534768589 0.700555685237432 -0.409090726863879 + 29 -0.203971519913620 0.218267397955403 0.284137642520840 + 29 0.319603185539719 0.409607174287626 -0.725586051662807 + 29 0.320611031281844 0.154312214615712 -0.653780060179951 + 29 0.170821407883812 -0.280971695986308 0.126525956840335 + 29 -0.215735837149077 0.105355709576474 -0.233380434555763 + 29 -0.027935771595710 -0.431546528558904 -0.374192123639722 + 29 -0.142640366258009 0.223930905592579 -0.335390522731195 + 29 0.567068320932773 -0.634210926123475 0.319169335792494 + 29 0.189578065535396 0.189959834670928 -0.267920142043842 + 29 -0.231747359691015 -0.379166213533243 0.637828871075260 + 29 -0.360767851489612 0.124116926215096 1.159837543976814 + 29 -0.228987414793398 0.123912811161384 0.408211589501371 + 29 0.194646198756741 -0.392090171490266 0.017707370738032 + 29 0.422110307298538 0.084357399255088 0.865124471092910 + 29 -0.064982231157230 0.349776896800304 -0.256443914155847 + 29 -0.360938756515268 -0.260950022970245 0.655834710594188 + 29 0.637193608207282 -0.415766662309056 0.042349565365247 + 29 0.418824204340251 0.114300604764428 0.546953750923059 + 29 0.031808345326807 0.027533481120912 0.415547231038736 + 29 0.221664832244526 0.053411761921918 -0.257027015871656 + 29 0.436047963476627 -0.384286978307034 -0.486589299727139 + 29 -0.514464217914724 0.347439330976873 0.135873867489758 + 29 -0.237454452392189 -0.209634613671347 -0.250251150023956 + 29 0.329440708461418 0.188514837656499 -0.085555008188776 + 29 -0.221871705025646 0.754611243735317 0.158123315747456 + 29 0.132568044951509 0.427051991614279 0.076041391966368 + 29 0.781850665067470 0.104247823971317 -0.502586083395859 + 29 0.528204556091719 0.573907008814899 -0.211003935561837 + 29 0.197631009844293 -0.036201438570312 0.688885051712350 + 29 -0.459658009189621 -0.351428305208807 0.691923161877408 + 29 0.357396453522066 0.122130742632992 -0.089107559866821 + 29 0.378108229828872 0.526540361897592 -0.172499612406495 + 29 -0.260279349210759 -0.439804708171186 -1.067537268565352 + 29 -0.349863745214641 -0.146357328935195 0.089026014636745 + 29 0.056307055903112 0.171812138780776 -0.024587660343491 + 29 -0.243369193625970 -0.040145405400683 -0.226430940795086 + 29 -0.380553386194750 0.630238398897199 0.224444921871564 + 29 -0.320607245791076 -0.385858655505900 -0.560139078140699 + 29 0.358875974212393 -0.268413205207224 0.489180397936641 + 29 -0.307482872189744 0.508190958559594 -0.160796465794195 + 29 -0.798605757813487 -0.268624494923208 0.045065488961902 + 29 0.330144919191192 0.314989848397438 -0.096131924989352 + 29 -0.321807169591029 -0.967331317418553 -0.745761698784543 + Velocity (bohr/fs) + 29 0.002839969768011 -0.001359271708962 -0.003895494866363 + 29 0.004568460057481 -0.011973679779462 0.002498520649531 + 29 0.002157344140706 0.004274727765504 0.003779897266818 + 29 -0.006682430616028 -0.000691680589939 -0.002605637978358 + 29 0.000363427113423 0.001463432286540 0.000726792430265 + 29 0.002515695557738 -0.002157941579687 0.004901871043797 + 29 0.001173519512295 0.003053157006897 0.008209848425227 + 29 -0.007213027497475 -0.003992855805233 0.003816762602384 + 29 -0.002217161997115 0.005912190833290 0.000429119429716 + 29 0.004995048644531 0.000487991058927 -0.002462677446230 + 29 -0.003249124792719 -0.000288226398620 -0.000919188698640 + 29 0.000575586963174 -0.001979033876520 0.003340939596682 + 29 -0.002464161422305 -0.001115080942593 -0.000185800412797 + 29 0.006373222911651 0.001663151540688 -0.000332889655268 + 29 -0.006621456532311 -0.008219903588134 0.004487920633102 + 29 0.005690921007533 0.003799296680348 0.003589637156393 + 29 0.000296646111719 -0.003264265423182 0.005909264189582 + 29 0.004073932191024 0.004377589264781 0.001757795492167 + 29 -0.000996237023536 0.000478929691095 -0.000143760101083 + 29 0.006002296182249 -0.002451056369172 -0.000973665417805 + 29 0.001952180203149 0.002979142479425 0.002423211811917 + 29 -0.001598955539885 -0.002010691690253 0.009871787113808 + 29 0.008438043016680 0.001883657895592 0.004648462831387 + 29 0.002866570010152 -0.005623293475615 0.006049403548972 + 29 -0.005036857456991 -0.005578465260436 -0.003596957679026 + 29 -0.003384146785385 0.002812208749039 0.005675820774387 + 29 -0.003926468489238 0.006637135210447 0.006557390817804 + 29 0.004777921010107 -0.000604533288938 -0.004549957355663 + 29 0.000211121384910 -0.006263616933839 0.001135721640756 + 29 -0.000859171384376 0.000679983293145 0.005288315211608 + 29 -0.000865034145191 0.008243209488923 0.004310188342992 + 29 -0.000991301290808 0.004546202464283 -0.002478856127428 + 29 0.000337764951698 0.001459382799796 -0.001072773631480 + 29 -0.001002535901443 0.008670182286705 -0.000366222167182 + 29 -0.002728753946552 -0.001796238492179 0.008026591725273 + 29 -0.000698581453763 -0.004516033700244 -0.000873497370588 + 29 0.000783932949609 -0.006116272808039 0.005243473445094 + 29 0.007172042652034 0.008387226100302 0.000261319024112 + 29 -0.003093924107138 -0.000547158437307 -0.001128708864040 + 29 -0.005745005043051 0.003374772834995 0.006386574589414 + 29 -0.006416768197366 -0.004903719214328 -0.001323562190423 + 29 0.000174117840954 0.000257385370398 -0.001060958925378 + 29 0.001448862201329 -0.000458411099854 0.000872073553736 + 29 0.002818511549259 -0.002022094097637 -0.005808720701893 + 29 -0.004865990122900 0.002800889625464 0.006478058029178 + 29 0.003011531063536 -0.007636358837559 0.003364557072900 + 29 0.006272395028857 0.001447464250821 0.000027074629598 + 29 -0.003430217976296 0.001667692850140 0.003021070042479 + 29 0.003367388084018 -0.002656763778026 0.003067310277809 + 29 0.000103348621104 0.002805519885601 -0.007941723312001 + 29 0.004776673074614 0.000109396191979 0.006423090784965 + 29 0.009280942433382 0.002058454146791 -0.005519183894793 + 29 -0.004021137384552 -0.002567226058981 0.001959181262683 + 29 0.002212493106264 0.002029269485301 -0.001639066066407 + 29 0.006095017057476 0.006171999031577 0.001576475605247 + 29 -0.001905236918352 -0.006224544635759 -0.006855539845995 + 29 -0.002567354134313 0.008503511870303 0.000425307631763 + 29 -0.004296796001180 -0.001012720238600 0.001882392706911 + 29 0.005998731140205 0.002089492491745 0.001686638217662 + 29 0.006451858217250 -0.005566057905482 0.006620101372032 + 29 0.002493164232274 -0.000757653885966 -0.005820920941794 + 29 -0.004075274002547 0.002282445028360 0.003971380609443 + 29 0.000201833582556 -0.003162343330590 -0.001866953583721 + 29 0.005049935694699 -0.005245431599140 0.009373422060143 + 29 -0.005778383806739 0.000852041018266 0.009707285284424 + 29 -0.003273490083292 0.000206506980955 -0.007262814903274 + 29 0.001826653607796 -0.006263557876842 0.003269041885849 + 29 0.003325692379274 -0.005863742980872 -0.004278170101473 + 29 -0.006103817636280 0.002308795613347 0.004583263482407 + 29 -0.008410642386053 0.004633424340233 0.002656583764844 + 29 0.005126617133532 -0.001982639819589 -0.003762108858022 + 29 -0.000960443378237 -0.009365060511520 -0.006926349790866 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 + 29 0.1662123298E+03 -0.1678554410E+04 0.1899795500E+02 + 29 0.1661963934E+03 -0.1678774287E+04 0.1899742463E+02 + 29 0.1661600043E+03 -0.1678702148E+04 0.1899878368E+02 + 29 0.1661674002E+03 -0.1678414670E+04 0.1900275494E+02 + 29 0.1661968252E+03 -0.1678537443E+04 0.1900181176E+02 + 29 0.1661592133E+03 -0.1678435713E+04 0.1900179254E+02 + 29 0.1662397382E+03 -0.1678262617E+04 0.1900351013E+02 + 29 0.1662082039E+03 -0.1678685481E+04 0.1899582471E+02 + 29 0.1661908829E+03 -0.1678706261E+04 0.1899813671E+02 + 29 0.1662232815E+03 -0.1678672020E+04 0.1899908683E+02 + 29 0.1661609291E+03 -0.1678638718E+04 0.1900134535E+02 + 29 0.1662103024E+03 -0.1678553035E+04 0.1899879273E+02 + 29 0.1661658279E+03 -0.1678503935E+04 0.1900027267E+02 + 29 0.1662062049E+03 -0.1678433048E+04 0.1900221645E+02 + 29 0.1661825779E+03 -0.1678917168E+04 0.1899568443E+02 + 29 0.1661481521E+03 -0.1678587672E+04 0.1900039010E+02 + 29 0.1661894397E+03 -0.1678601575E+04 0.1899984051E+02 + 29 0.1661781566E+03 -0.1678365788E+04 0.1900196141E+02 + 29 0.1661984549E+03 -0.1678666195E+04 0.1899784217E+02 + 29 0.1661640744E+03 -0.1678929986E+04 0.1899613824E+02 + 29 0.1661930967E+03 -0.1678545101E+04 0.1900039696E+02 + 29 0.1661926931E+03 -0.1678907317E+04 0.1899577009E+02 + 29 0.1662406557E+03 -0.1678290594E+04 0.1900196740E+02 + 29 0.1661741386E+03 -0.1678573502E+04 0.1899895365E+02 + 29 0.1662149455E+03 -0.1678714592E+04 0.1899636641E+02 + 29 0.1662026529E+03 -0.1678337152E+04 0.1900295028E+02 + 29 0.1661664086E+03 -0.1678551366E+04 0.1899825702E+02 + 29 0.1662298763E+03 -0.1678533021E+04 0.1899920983E+02 + 29 0.1662256785E+03 -0.1678193043E+04 0.1900507913E+02 + 29 0.1662364945E+03 -0.1678313397E+04 0.1899997467E+02 + 29 0.1661958928E+03 -0.1678435587E+04 0.1900013311E+02 + 29 0.1662538062E+03 -0.1678046855E+04 0.1900287272E+02 + 29 0.1661749224E+03 -0.1678436483E+04 0.1900182784E+02 + 29 0.1662067963E+03 -0.1678249301E+04 0.1900424082E+02 + 29 0.1661526321E+03 -0.1678642149E+04 0.1899654859E+02 + 29 0.1661373851E+03 -0.1678785382E+04 0.1899690698E+02 + 29 0.1662204875E+03 -0.1678647076E+04 0.1899892159E+02 + 29 0.1661701880E+03 -0.1678788774E+04 0.1899831679E+02 + 29 0.1661637878E+03 -0.1678686637E+04 0.1899559467E+02 + 29 0.1662757932E+03 -0.1678378355E+04 0.1900187465E+02 + 29 0.1662004773E+03 -0.1678302894E+04 0.1900306543E+02 + 29 0.1661604683E+03 -0.1678705209E+04 0.1899713307E+02 + 29 0.1662115497E+03 -0.1678460234E+04 0.1899979797E+02 + 29 0.1661818310E+03 -0.1678510616E+04 0.1900061995E+02 + 29 0.1662027933E+03 -0.1678700003E+04 0.1899877439E+02 + 29 0.1662032645E+03 -0.1678489484E+04 0.1899915231E+02 + 29 0.1662329092E+03 -0.1678272980E+04 0.1900224759E+02 + 29 0.1661471509E+03 -0.1678766163E+04 0.1899619201E+02 + 29 0.1661613198E+03 -0.1678316424E+04 0.1900348392E+02 + 29 0.1662259015E+03 -0.1678285134E+04 0.1899957355E+02 + 29 0.1662423300E+03 -0.1678407365E+04 0.1900010865E+02 + 29 0.1662021627E+03 -0.1678329503E+04 0.1900172988E+02 + 29 0.1662117703E+03 -0.1678439907E+04 0.1899847920E+02 + 29 0.1663045790E+03 -0.1678026485E+04 0.1900202606E+02 + 29 0.1662228853E+03 -0.1678254598E+04 0.1900117461E+02 + 29 0.1662167489E+03 -0.1678180239E+04 0.1900187830E+02 + 29 0.1661753983E+03 -0.1678411008E+04 0.1900058282E+02 + 29 0.1662148848E+03 -0.1678303310E+04 0.1900080024E+02 + 29 0.1662868328E+03 -0.1678303661E+04 0.1899992553E+02 + 29 0.1662145078E+03 -0.1678138833E+04 0.1900297234E+02 + 29 0.1662182916E+03 -0.1678390290E+04 0.1899943661E+02 + 29 0.1662208121E+03 -0.1678556738E+04 0.1899692063E+02 + 29 0.1661913932E+03 -0.1678193086E+04 0.1900386567E+02 + 29 0.1661530970E+03 -0.1678713705E+04 0.1899662020E+02 + 29 0.1662075249E+03 -0.1678281714E+04 0.1899973311E+02 + 29 0.1661610680E+03 -0.1678745157E+04 0.1899691045E+02 + 29 0.1662159595E+03 -0.1678096830E+04 0.1900461782E+02 + 29 0.1662027404E+03 -0.1678317189E+04 0.1900019753E+02 + 29 0.1662656244E+03 -0.1677968765E+04 0.1900243652E+02 + 29 0.1661884097E+03 -0.1678267623E+04 0.1900281331E+02 + 29 0.1661931934E+03 -0.1678681907E+04 0.1899827247E+02 + 29 0.1662364254E+03 -0.1678354908E+04 0.1900068703E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.8900000000E+02, Etot,Ep,Ek (eV) = -0.3576763166E+06 -0.3576794098E+06 0.3093211256E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.8900000000E+02 0.33236E+03 0.30000E+03 0.32733E+03 0.10000E+03 0.29132E+05 + TOTAL MOMENTUM + 0.13951E+01 -0.12780E+01 0.58094E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.1000235205E+00 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726798E+03 -0.129269E+00 -0.142432E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.129283E+00 0.726668E+03 -0.249702E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.142205E-01 -0.249707E+00 0.727828E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630353609E-02 0.8236029180E-06 0.9066963663E-07 + 0.8236029180E-06 -0.4629526777E-02 0.1590841200E-05 + 0.9066963663E-07 0.1590841200E-05 -0.4636915171E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002045330456516 0.997375353885235 0.990403313355745 1 1 1 + 29 0.160328682693695 0.158273682092971 0.988587237631370 1 1 1 + 29 0.161226000581618 0.990973052159304 0.247381063698535 1 1 1 + 29 0.000045879592836 0.167618065862523 0.257585016266292 1 1 1 + 29 0.978081930387229 0.000574470023665 0.481581608461639 1 1 1 + 29 0.167698019996015 0.152212062465809 0.511508326826390 1 1 1 + 29 0.176344093253725 0.994618324115426 0.751547299074461 1 1 1 + 29 0.994088645194799 0.155486419869169 0.739114926950691 1 1 1 + 29 0.992634608290356 0.321935070783097 0.019401725532585 1 1 1 + 29 0.156026550617224 0.484556659739928 0.017129984594336 1 1 1 + 29 0.164741131218764 0.335708306461196 0.284727299494435 1 1 1 + 29 0.006571590064617 0.508951065258215 0.269954878340086 1 1 1 + 29 0.997175704953145 0.331571591644933 0.502346249890057 1 1 1 + 29 0.169826893750866 0.502837373295735 0.530158939880485 1 1 1 + 29 0.181726063575866 0.322486351057534 0.745536705717482 1 1 1 + 29 0.996856292308613 0.493507732438385 0.770131040169222 1 1 1 + 29 0.993736997272969 0.676112803269570 0.005451103275181 1 1 1 + 29 0.167490877608756 0.833066701477589 0.998097404223240 1 1 1 + 29 0.173907796470407 0.668781580738220 0.277139482488183 1 1 1 + 29 0.004944994668441 0.821114693376292 0.263888597800854 1 1 1 + 29 0.000072348299659 0.662450256512181 0.526528579015837 1 1 1 + 29 0.180001654454317 0.826895303472376 0.522932354535567 1 1 1 + 29 0.164681525187146 0.654169400693570 0.778178216700928 1 1 1 + 29 0.003080326096047 0.844739511255278 0.736332545280713 1 1 1 + 29 0.329395597766667 0.006104051683068 0.011775276357433 1 1 1 + 29 0.502542900678309 0.162486401749082 0.979457712565025 1 1 1 + 29 0.501375732819535 0.009037641836356 0.250822681148162 1 1 1 + 29 0.330967860192569 0.162743188767525 0.265623500606914 1 1 1 + 29 0.345832958554126 0.003841563384527 0.495204702223283 1 1 1 + 29 0.510159192306355 0.177052678698714 0.503598436855135 1 1 1 + 29 0.513875610164922 0.004851306087984 0.726343578879907 1 1 1 + 29 0.343072344027185 0.162475701174088 0.738050164610576 1 1 1 + 29 0.328345451539139 0.317254182628324 0.017762951342182 1 1 1 + 29 0.499869252082135 0.503549646712952 0.015729696024396 1 1 1 + 29 0.502583637396643 0.325575093169473 0.236405230412344 1 1 1 + 29 0.330528248810505 0.498228949106043 0.256210343500534 1 1 1 + 29 0.348741122551187 0.329258586601672 0.509133559081874 1 1 1 + 29 0.502085875585382 0.501016285249432 0.506747438682867 1 1 1 + 29 0.498834708420716 0.336336950832446 0.774958514744817 1 1 1 + 29 0.327321910654512 0.498225876762996 0.808040503867654 1 1 1 + 29 0.330874392917358 0.671190895622809 0.028549567920814 1 1 1 + 29 0.507708561492052 0.829310579055864 0.015250035009291 1 1 1 + 29 0.499834629792816 0.666708583284465 0.277065964514277 1 1 1 + 29 0.336589994067235 0.841264957396195 0.253682050764786 1 1 1 + 29 0.332838588655627 0.656716860031403 0.544935463344074 1 1 1 + 29 0.505071718853307 0.826628770773228 0.506646807820310 1 1 1 + 29 0.503162227304878 0.662160842854382 0.775145631075001 1 1 1 + 29 0.345214768838562 0.835925896998293 0.773719177336259 1 1 1 + 29 0.665691135415207 0.999567789828401 0.984716522768522 1 1 1 + 29 0.838831531858600 0.159302709038504 0.986992719748658 1 1 1 + 29 0.823116331731948 0.009229951476230 0.244166054300178 1 1 1 + 29 0.662494363815004 0.166500540103236 0.229891558127919 1 1 1 + 29 0.673319727935436 0.005675557843705 0.492216252542660 1 1 1 + 29 0.826250531921621 0.179644499895458 0.500487757209254 1 1 1 + 29 0.829552575474365 0.000063404690122 0.743656938200574 1 1 1 + 29 0.677618115949537 0.174522387317819 0.741768832871855 1 1 1 + 29 0.678084132903476 0.343592771846464 0.995585790707882 1 1 1 + 29 0.843507473784880 0.498482940032217 0.026638961544565 1 1 1 + 29 0.824520774599892 0.324647957729838 0.259708025902531 1 1 1 + 29 0.667568780189463 0.501583430276980 0.248736426645258 1 1 1 + 29 0.666228767697400 0.346987620018766 0.503382725070430 1 1 1 + 29 0.831727994892867 0.497073192897444 0.481135277918003 1 1 1 + 29 0.834211396513170 0.336808589989004 0.754361748708797 1 1 1 + 29 0.674573636022650 0.506429963136691 0.756447684311617 1 1 1 + 29 0.668151270108321 0.665835646261469 0.005238803754912 1 1 1 + 29 0.826361503863515 0.844553785051283 0.005246323743087 1 1 1 + 29 0.829606094844131 0.666145987001071 0.244153855687996 1 1 1 + 29 0.669286194962869 0.831379313569099 0.261187202361013 1 1 1 + 29 0.665689879363366 0.664053239470911 0.501749983804418 1 1 1 + 29 0.823548402311344 0.826415943546067 0.501415022984657 1 1 1 + 29 0.839497991877509 0.671661966713293 0.758459119720025 1 1 1 + 29 0.662406075034517 0.818875073706147 0.741370492949331 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002045330456515 -0.002624646114765 -0.009596686644255 1 1 1 + 29 0.160328682693694 0.158273682092972 -0.011412762368630 1 1 1 + 29 0.161226000581618 -0.009026947840697 0.247381063698535 1 1 1 + 29 0.000045879592835 0.167618065862523 0.257585016266293 1 1 1 + 29 -0.021918069612772 0.000574470023664 0.481581608461638 1 1 1 + 29 0.167698019996015 0.152212062465809 0.511508326826390 1 1 1 + 29 0.176344093253725 -0.005381675884573 0.751547299074461 1 1 1 + 29 -0.005911354805200 0.155486419869168 0.739114926950692 1 1 1 + 29 -0.007365391709644 0.321935070783096 0.019401725532586 1 1 1 + 29 0.156026550617225 0.484556659739928 0.017129984594336 1 1 1 + 29 0.164741131218764 0.335708306461196 0.284727299494435 1 1 1 + 29 0.006571590064617 0.508951065258216 0.269954878340086 1 1 1 + 29 -0.002824295046856 0.331571591644934 0.502346249890057 1 1 1 + 29 0.169826893750866 0.502837373295735 0.530158939880486 1 1 1 + 29 0.181726063575866 0.322486351057535 0.745536705717482 1 1 1 + 29 -0.003143707691388 0.493507732438385 0.770131040169223 1 1 1 + 29 -0.006263002727030 0.676112803269570 0.005451103275181 1 1 1 + 29 0.167490877608757 0.833066701477590 -0.001902595776761 1 1 1 + 29 0.173907796470406 0.668781580738220 0.277139482488183 1 1 1 + 29 0.004944994668440 0.821114693376292 0.263888597800853 1 1 1 + 29 0.000072348299660 0.662450256512182 0.526528579015837 1 1 1 + 29 0.180001654454318 0.826895303472377 0.522932354535566 1 1 1 + 29 0.164681525187145 0.654169400693570 0.778178216700928 1 1 1 + 29 0.003080326096046 0.844739511255278 0.736332545280713 1 1 1 + 29 0.329395597766667 0.006104051683068 0.011775276357434 1 1 1 + 29 0.502542900678309 0.162486401749082 -0.020542287434974 1 1 1 + 29 0.501375732819536 0.009037641836355 0.250822681148162 1 1 1 + 29 0.330967860192568 0.162743188767524 0.265623500606914 1 1 1 + 29 0.345832958554126 0.003841563384528 0.495204702223283 1 1 1 + 29 0.510159192306354 0.177052678698713 0.503598436855136 1 1 1 + 29 0.513875610164922 0.004851306087984 0.726343578879907 1 1 1 + 29 0.343072344027185 0.162475701174089 0.738050164610578 1 1 1 + 29 0.328345451539138 0.317254182628324 0.017762951342181 1 1 1 + 29 0.499869252082136 0.503549646712953 0.015729696024397 1 1 1 + 29 0.502583637396644 0.325575093169473 0.236405230412345 1 1 1 + 29 0.330528248810505 0.498228949106043 0.256210343500533 1 1 1 + 29 0.348741122551187 0.329258586601671 0.509133559081874 1 1 1 + 29 0.502085875585383 0.501016285249432 0.506747438682867 1 1 1 + 29 0.498834708420716 0.336336950832446 0.774958514744817 1 1 1 + 29 0.327321910654512 0.498225876762995 0.808040503867654 1 1 1 + 29 0.330874392917358 0.671190895622810 0.028549567920814 1 1 1 + 29 0.507708561492052 0.829310579055863 0.015250035009291 1 1 1 + 29 0.499834629792816 0.666708583284465 0.277065964514277 1 1 1 + 29 0.336589994067234 0.841264957396195 0.253682050764786 1 1 1 + 29 0.332838588655627 0.656716860031402 0.544935463344074 1 1 1 + 29 0.505071718853307 0.826628770773228 0.506646807820310 1 1 1 + 29 0.503162227304877 0.662160842854383 0.775145631075000 1 1 1 + 29 0.345214768838561 0.835925896998293 0.773719177336258 1 1 1 + 29 0.665691135415206 -0.000432210171599 -0.015283477231478 1 1 1 + 29 0.838831531858600 0.159302709038503 -0.013007280251343 1 1 1 + 29 0.823116331731949 0.009229951476230 0.244166054300179 1 1 1 + 29 0.662494363815003 0.166500540103236 0.229891558127919 1 1 1 + 29 0.673319727935437 0.005675557843705 0.492216252542661 1 1 1 + 29 0.826250531921621 0.179644499895457 0.500487757209255 1 1 1 + 29 0.829552575474365 0.000063404690123 0.743656938200574 1 1 1 + 29 0.677618115949538 0.174522387317821 0.741768832871853 1 1 1 + 29 0.678084132903477 0.343592771846464 -0.004414209292118 1 1 1 + 29 0.843507473784881 0.498482940032216 0.026638961544565 1 1 1 + 29 0.824520774599893 0.324647957729838 0.259708025902530 1 1 1 + 29 0.667568780189463 0.501583430276980 0.248736426645259 1 1 1 + 29 0.666228767697400 0.346987620018766 0.503382725070430 1 1 1 + 29 0.831727994892868 0.497073192897444 0.481135277918004 1 1 1 + 29 0.834211396513169 0.336808589989005 0.754361748708799 1 1 1 + 29 0.674573636022650 0.506429963136691 0.756447684311617 1 1 1 + 29 0.668151270108320 0.665835646261470 0.005238803754913 1 1 1 + 29 0.826361503863515 0.844553785051281 0.005246323743087 1 1 1 + 29 0.829606094844131 0.666145987001071 0.244153855687996 1 1 1 + 29 0.669286194962867 0.831379313569100 0.261187202361013 1 1 1 + 29 0.665689879363366 0.664053239470911 0.501749983804418 1 1 1 + 29 0.823548402311343 0.826415943546067 0.501415022984656 1 1 1 + 29 0.839497991877508 0.671661966713292 0.758459119720025 1 1 1 + 29 0.662406075034517 0.818875073706146 0.741370492949330 1 1 1 + Force (-force, eV/Angstrom) + 29 0.277175858872919 0.189237112883098 -0.599300778419045 + 29 -0.135662418557584 -0.478464251601659 -0.499608738264504 + 29 0.049860076221659 -0.417748079819642 -0.579500586765933 + 29 -0.108597450122609 0.373681790525443 0.127462762690620 + 29 -0.901566197350621 0.205834763154112 -0.332546816962654 + 29 0.313877952928338 -0.302425376568844 0.507983841052269 + 29 0.114351869871436 -0.190345794113089 0.140052668333392 + 29 -0.484770557602973 -0.590579762647051 -0.035520182828675 + 29 -0.503115883186808 -0.422514126292115 0.477365452660620 + 29 -0.116829862842040 -0.257078892577755 -0.165370460012638 + 29 -0.376085330379559 0.374443481542185 0.538407363041422 + 29 -0.012614846351607 0.230033695081484 0.187571079423121 + 29 -0.234908994290128 -0.207802526077515 -0.519742254485373 + 29 -0.001982483030272 0.557384507095520 0.382127777735315 + 29 0.927645964634849 -0.242728889245319 -0.231785698064312 + 29 -0.102502073095835 0.023346761435133 0.330324499600363 + 29 -0.442126681167859 0.263833368943799 0.040560714715814 + 29 0.143087145591524 0.139341530302013 -0.299392550019938 + 29 0.056918407518627 0.135564801378454 0.268415724930111 + 29 0.342868967414068 -0.469453789888344 -0.092879064760372 + 29 -0.168572257537123 -0.182552632741625 0.446424765512497 + 29 0.161168769289711 -0.270476413369833 0.331926550144954 + 29 0.142177179545217 -0.780591067375523 -0.003384093319375 + 29 0.299213765743340 0.520710503878222 -0.389045629309688 + 29 -0.532861589462236 0.151071825187116 0.317318988678933 + 29 -0.097835528181955 0.088831679955677 -0.641312679507270 + 29 -0.366706409989548 0.541846802787554 0.194012588691438 + 29 0.172232776454063 -0.309543479950976 0.338596630160970 + 29 0.483818860573846 0.684458375831076 -0.411491107383046 + 29 -0.214878606021166 0.223963186540769 0.311451263402844 + 29 0.322848794949694 0.452227305658220 -0.717713559451588 + 29 0.314191316770571 0.181836528595200 -0.676147404813179 + 29 0.176725660706284 -0.271287981694491 0.120448053338794 + 29 -0.223567897956729 0.147605621691932 -0.252720885099389 + 29 -0.040420171770478 -0.446335962153639 -0.349072353586564 + 29 -0.149911934060746 0.215557583621340 -0.348095288395187 + 29 0.581275696006200 -0.672937571272707 0.339322276666133 + 29 0.223033028185205 0.228259222422910 -0.278436617250353 + 29 -0.247735069079399 -0.392932803683431 0.622356818923866 + 29 -0.391329998360009 0.158703019469862 1.187978309318865 + 29 -0.255921390277336 0.104651561863062 0.387729089476930 + 29 0.196778884975763 -0.397542570789352 0.014736217474936 + 29 0.434118910063577 0.087722498579268 0.878453817496307 + 29 -0.057118325802700 0.346548828860046 -0.285720075471249 + 29 -0.395363191951385 -0.251648964751604 0.669985785421479 + 29 0.668149639072346 -0.452979859180482 0.047066535222690 + 29 0.451149763628171 0.124882938464778 0.546796099514317 + 29 0.004527336182630 0.040685173875186 0.426954611093290 + 29 0.234330120342010 0.038006344735437 -0.252750437950656 + 29 0.444285324946818 -0.376257094230709 -0.527660824006198 + 29 -0.494160168986354 0.360744661979885 0.168925678048828 + 29 -0.208876834395226 -0.208620061677731 -0.270329250267514 + 29 0.319428163735472 0.184033501968422 -0.070937660089724 + 29 -0.207157639456777 0.771429224996789 0.154045336590896 + 29 0.159898591862054 0.465110480981782 0.090504565019451 + 29 0.776091883821611 0.072286222782369 -0.534862969624993 + 29 0.527830634276038 0.611581595715957 -0.216182996106891 + 29 0.177557741004099 -0.046712177272024 0.700126705897746 + 29 -0.448979723184449 -0.355990709183895 0.702396096488540 + 29 0.397567152962397 0.095331388157319 -0.067075768356901 + 29 0.390542198604911 0.533363360393518 -0.202858089931168 + 29 -0.287424622245264 -0.439335609539244 -1.080088028846617 + 29 -0.350118886749240 -0.161253008027168 0.082009908232269 + 29 0.068209256886508 0.140640107943501 0.006178365653690 + 29 -0.274957514396765 -0.031813789686940 -0.199560311499353 + 29 -0.394504823067900 0.640468721865650 0.207482231345922 + 29 -0.320285681740290 -0.416777221473176 -0.566541003719937 + 29 0.366470062636652 -0.295137672619492 0.472752158071375 + 29 -0.345813079344564 0.541485888613839 -0.143137176085236 + 29 -0.843210279311541 -0.257428746672321 0.061037543135193 + 29 0.355994169797707 0.318224709816476 -0.119389609580462 + 29 -0.329023318940211 -1.008329291649324 -0.797784319666103 + Velocity (bohr/fs) + 29 0.002499946661389 -0.001282839075600 -0.003368907744176 + 29 0.004179300694267 -0.010724654934205 0.002398972242539 + 29 0.001941621685307 0.003989247003791 0.003582667169930 + 29 -0.006027912083514 -0.000729178153015 -0.002395456222574 + 29 0.000574034480005 0.001272193731469 0.000748078810741 + 29 0.002195099613918 -0.001872809295352 0.004305349012335 + 29 0.001033208070594 0.002820434672612 0.007406124573420 + 29 -0.006408416513403 -0.003459121785296 0.003470105199310 + 29 -0.001874029187736 0.005474904814372 0.000258311534699 + 29 0.004560941187270 0.000512992088210 -0.002189966635443 + 29 -0.002841736101858 -0.000362036360129 -0.000981180159049 + 29 0.000525061885622 -0.001856406646229 0.002975902134228 + 29 -0.002170513371360 -0.000953930699879 -0.000027768869853 + 29 0.005777012496935 0.001356370362621 -0.000408132726408 + 29 -0.006252865929230 -0.007384265452270 0.004130243325198 + 29 0.005185548146767 0.003437395640358 0.003162811236171 + 29 0.000388730484357 -0.003030259103429 0.005344688894813 + 29 0.003654808531518 0.003930981562441 0.001672843928155 + 29 -0.000919658499094 0.000397098357355 -0.000205171668936 + 29 0.005346738371484 -0.002094326106385 -0.000858634664189 + 29 0.001813941433595 0.002750631310293 0.002074651904622 + 29 -0.001493399774787 -0.001748507051623 0.008856705167123 + 29 0.007611693005148 0.001918808412374 0.004212598305244 + 29 0.002517294472375 -0.005239412681105 0.005588518017843 + 29 -0.004423670548659 -0.005098097590227 -0.003348747079912 + 29 -0.003040309071047 0.002524875512481 0.005318794298035 + 29 -0.003460211720387 0.005867527608245 0.005891006829672 + 29 0.004285160422775 -0.000462822724201 -0.004217686864188 + 29 0.000059236983533 -0.005863869363180 0.001141092913034 + 29 -0.000721100987069 0.000555569300558 0.004709513807724 + 29 -0.000871510580323 0.007350095395813 0.004102132367249 + 29 -0.000984856270799 0.004072667832049 -0.002063891965682 + 29 0.000258481983198 0.001397628993711 -0.001005643214953 + 29 -0.000848185491327 0.007820154167864 -0.000265320006994 + 29 -0.002462765015513 -0.001507277882663 0.007370561129374 + 29 -0.000592881868950 -0.004151379423893 -0.000697899346929 + 29 0.000553204492977 -0.005362318298027 0.004660289597382 + 29 0.006441090000666 0.007541216874597 0.000311437925543 + 29 -0.002737382306867 -0.000390138143563 -0.001194841099446 + 29 -0.005101853797315 0.003018703921240 0.005464920672643 + 29 -0.005746965928864 -0.004473765569085 -0.001307897901221 + 29 0.000104227255904 0.000341134245039 -0.000965609705185 + 29 0.001195533239941 -0.000438823110811 0.000551676585205 + 29 0.002570119454022 -0.001927112734090 -0.005188278466544 + 29 -0.004304936807727 0.002607542744565 0.005687524280501 + 29 0.002549829091045 -0.006799374985262 0.003035890596104 + 29 0.005563526254289 0.001278627515055 -0.000125006179140 + 29 -0.003112568420086 0.001501517114296 0.002621749287368 + 29 0.002988337718357 -0.002419389490892 0.002848520373267 + 29 -0.000026728162540 0.002645635875113 -0.007056126619368 + 29 0.004465315921424 0.000002286391706 0.005777317897951 + 29 0.008469076701542 0.001922035974167 -0.004928923888302 + 29 -0.003731654762767 -0.002376708265273 0.001796312493084 + 29 0.002063060415365 0.001629777620264 -0.001527588204568 + 29 0.005481786128870 0.005469539104881 0.001405435959641 + 29 -0.001939043976697 -0.005663251891700 -0.006068928684061 + 29 -0.002470268691642 0.007541666858378 0.000443710589709 + 29 -0.003943970488010 -0.000906136629020 0.001515449007779 + 29 0.005558767655589 0.001989688848917 0.001337379902299 + 29 0.005741834546841 -0.005072292421946 0.006018823616592 + 29 0.002153590586508 -0.000831302425471 -0.005222136540819 + 29 -0.003617107680499 0.002187971155977 0.003891483444934 + 29 0.000278550477630 -0.002822864465482 -0.001714747281753 + 29 0.004557957968274 -0.004794808293124 0.008494354188171 + 29 -0.005164053768952 0.000781743310506 0.008852540520524 + 29 -0.002859649539202 0.000013357184555 -0.006638787872178 + 29 0.001742475106448 -0.005564726524087 0.003115620003157 + 29 0.002913738637247 -0.005235201860587 -0.004007314342843 + 29 -0.005440427432340 0.001948140979049 0.004193753464960 + 29 -0.007395144090714 0.004269564182998 0.002392221874591 + 29 0.004550643916268 -0.001882740810463 -0.003378811245671 + 29 -0.000781132492750 -0.008214155436475 -0.006063886693538 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 + 29 0.1662145165E+03 -0.1678543178E+04 0.1899793035E+02 + 29 0.1661990765E+03 -0.1678783814E+04 0.1899749703E+02 + 29 0.1661589703E+03 -0.1678707867E+04 0.1899878074E+02 + 29 0.1661664189E+03 -0.1678406586E+04 0.1900270554E+02 + 29 0.1661963913E+03 -0.1678529900E+04 0.1900181270E+02 + 29 0.1661573198E+03 -0.1678450507E+04 0.1900179674E+02 + 29 0.1662443471E+03 -0.1678234776E+04 0.1900349520E+02 + 29 0.1662120497E+03 -0.1678671430E+04 0.1899598807E+02 + 29 0.1661887268E+03 -0.1678712784E+04 0.1899814476E+02 + 29 0.1662264340E+03 -0.1678653424E+04 0.1899930307E+02 + 29 0.1661595807E+03 -0.1678651118E+04 0.1900132068E+02 + 29 0.1662082051E+03 -0.1678556443E+04 0.1899872198E+02 + 29 0.1661661182E+03 -0.1678509826E+04 0.1900029371E+02 + 29 0.1662043428E+03 -0.1678449021E+04 0.1900218557E+02 + 29 0.1661796717E+03 -0.1678916445E+04 0.1899561012E+02 + 29 0.1661459922E+03 -0.1678595272E+04 0.1900033032E+02 + 29 0.1661876886E+03 -0.1678602840E+04 0.1899980156E+02 + 29 0.1661806226E+03 -0.1678342648E+04 0.1900188129E+02 + 29 0.1661983923E+03 -0.1678654786E+04 0.1899780879E+02 + 29 0.1661636793E+03 -0.1678937773E+04 0.1899616210E+02 + 29 0.1661934986E+03 -0.1678546561E+04 0.1900045064E+02 + 29 0.1661925729E+03 -0.1678917741E+04 0.1899587139E+02 + 29 0.1662439786E+03 -0.1678260828E+04 0.1900199732E+02 + 29 0.1661736255E+03 -0.1678580001E+04 0.1899899112E+02 + 29 0.1662187801E+03 -0.1678689172E+04 0.1899647898E+02 + 29 0.1662004907E+03 -0.1678357383E+04 0.1900297663E+02 + 29 0.1661665826E+03 -0.1678565813E+04 0.1899824577E+02 + 29 0.1662284217E+03 -0.1678523250E+04 0.1899921224E+02 + 29 0.1662222506E+03 -0.1678200781E+04 0.1900496595E+02 + 29 0.1662411015E+03 -0.1678290186E+04 0.1900008685E+02 + 29 0.1661949453E+03 -0.1678449224E+04 0.1900014006E+02 + 29 0.1662588829E+03 -0.1678042301E+04 0.1900303040E+02 + 29 0.1661757244E+03 -0.1678440778E+04 0.1900190658E+02 + 29 0.1662043587E+03 -0.1678246521E+04 0.1900412047E+02 + 29 0.1661504571E+03 -0.1678644846E+04 0.1899654485E+02 + 29 0.1661363703E+03 -0.1678798456E+04 0.1899699525E+02 + 29 0.1662208269E+03 -0.1678644279E+04 0.1899897432E+02 + 29 0.1661679681E+03 -0.1678770650E+04 0.1899801947E+02 + 29 0.1661622677E+03 -0.1678680377E+04 0.1899545716E+02 + 29 0.1662813542E+03 -0.1678359448E+04 0.1900191075E+02 + 29 0.1662020083E+03 -0.1678276912E+04 0.1900300512E+02 + 29 0.1661599017E+03 -0.1678712183E+04 0.1899709484E+02 + 29 0.1662129247E+03 -0.1678457450E+04 0.1899985947E+02 + 29 0.1661802109E+03 -0.1678531994E+04 0.1900066686E+02 + 29 0.1662043680E+03 -0.1678699480E+04 0.1899880982E+02 + 29 0.1662049851E+03 -0.1678498092E+04 0.1899914064E+02 + 29 0.1662352997E+03 -0.1678266220E+04 0.1900226218E+02 + 29 0.1661472891E+03 -0.1678746308E+04 0.1899620106E+02 + 29 0.1661593942E+03 -0.1678324528E+04 0.1900348285E+02 + 29 0.1662277794E+03 -0.1678292080E+04 0.1899968004E+02 + 29 0.1662399769E+03 -0.1678392824E+04 0.1900000406E+02 + 29 0.1661986358E+03 -0.1678328798E+04 0.1900157624E+02 + 29 0.1662098691E+03 -0.1678456745E+04 0.1899849627E+02 + 29 0.1663085030E+03 -0.1678027021E+04 0.1900211990E+02 + 29 0.1662272849E+03 -0.1678244884E+04 0.1900122154E+02 + 29 0.1662170666E+03 -0.1678196460E+04 0.1900192018E+02 + 29 0.1661757811E+03 -0.1678401291E+04 0.1900052101E+02 + 29 0.1662176425E+03 -0.1678297383E+04 0.1900087639E+02 + 29 0.1662898257E+03 -0.1678270533E+04 0.1899986299E+02 + 29 0.1662176951E+03 -0.1678108396E+04 0.1900286738E+02 + 29 0.1662193161E+03 -0.1678386872E+04 0.1899943441E+02 + 29 0.1662219207E+03 -0.1678553554E+04 0.1899695041E+02 + 29 0.1661898619E+03 -0.1678184206E+04 0.1900371122E+02 + 29 0.1661518756E+03 -0.1678698198E+04 0.1899655854E+02 + 29 0.1662081772E+03 -0.1678290009E+04 0.1899976597E+02 + 29 0.1661592882E+03 -0.1678734230E+04 0.1899677620E+02 + 29 0.1662158931E+03 -0.1678104134E+04 0.1900457587E+02 + 29 0.1662030673E+03 -0.1678330031E+04 0.1900030834E+02 + 29 0.1662728659E+03 -0.1677957022E+04 0.1900263936E+02 + 29 0.1661883553E+03 -0.1678262234E+04 0.1900265594E+02 + 29 0.1661921260E+03 -0.1678671960E+04 0.1899820737E+02 + 29 0.1662442615E+03 -0.1678341105E+04 0.1900076141E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9000000000E+02, Etot,Ep,Ek (eV) = -0.3576768748E+06 -0.3576793747E+06 0.2499879121E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9000000000E+02 0.26861E+03 0.30000E+03 0.32668E+03 0.10000E+03 0.29401E+05 + TOTAL MOMENTUM + 0.12620E+01 -0.11557E+01 0.52549E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9873266715E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726812E+03 -0.827399E-01 0.134566E-02 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.827060E-01 0.726699E+03 -0.255260E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.132938E-02 -0.255217E+00 0.727815E+03 + Pressure Internal(Hartree/bohr^3) + -0.4630439364E-02 0.5270193979E-06 -0.8521222278E-08 + 0.5270193979E-06 -0.4629721258E-02 0.1626095598E-05 + -0.8521222278E-08 0.1626095598E-05 -0.4636830598E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002159076341043 0.997314669220827 0.990175755499245 1 1 1 + 29 0.160523024180211 0.157780751710910 0.988758990129198 1 1 1 + 29 0.161315498985250 0.991160570334067 0.247635815300042 1 1 1 + 29 0.999767702166034 0.167581712443519 0.257417408734305 1 1 1 + 29 0.978114793601924 0.000631901264811 0.481637019321368 1 1 1 + 29 0.167797402872436 0.152127513257706 0.511801841378926 1 1 1 + 29 0.176391104939618 0.994750167409189 0.752059898847536 1 1 1 + 29 0.993795489012717 0.155330479112504 0.739356163372690 1 1 1 + 29 0.992551405087057 0.322191369770099 0.019414651392546 1 1 1 + 29 0.156238420576734 0.484582194501334 0.016979709878072 1 1 1 + 29 0.164612260522647 0.335688936882423 0.284653550920538 1 1 1 + 29 0.006595974995198 0.508863554167342 0.270159473053921 1 1 1 + 29 0.997076907936950 0.331528901496216 0.502349770471000 1 1 1 + 29 0.170094233768872 0.502896243055942 0.530126605360755 1 1 1 + 29 0.181430235189353 0.322146346903322 0.745825820402493 1 1 1 + 29 0.997096965280271 0.493666631742983 0.770347112091832 1 1 1 + 29 0.993758075078800 0.675970736993325 0.005821659264414 1 1 1 + 29 0.167659000740264 0.833247630447713 0.998216656589486 1 1 1 + 29 0.173864842329466 0.668799008768474 0.277122427689038 1 1 1 + 29 0.005190014258585 0.821021060891579 0.263829972535308 1 1 1 + 29 0.000157464848822 0.662578815257108 0.526667903528597 1 1 1 + 29 0.179931422424685 0.826816282977130 0.523543629553699 1 1 1 + 29 0.165032756020891 0.654263646745645 0.778470653587058 1 1 1 + 29 0.003194720731169 0.844493423248819 0.736724528963536 1 1 1 + 29 0.329194620022750 0.005867085996432 0.011539509669392 1 1 1 + 29 0.502402896743162 0.162602617370562 0.979833618724441 1 1 1 + 29 0.501218177167757 0.009305370003794 0.251229549193351 1 1 1 + 29 0.331164948628668 0.162723935188231 0.265327196747466 1 1 1 + 29 0.345832318697269 0.003565434901427 0.495288220166216 1 1 1 + 29 0.510127325596160 0.177076822091578 0.503922065059530 1 1 1 + 29 0.513833025666545 0.005188265047738 0.726635835951329 1 1 1 + 29 0.343024575056541 0.162662889590336 0.737913994960340 1 1 1 + 29 0.328356177580760 0.317320752478393 0.017691885898789 1 1 1 + 29 0.499831565370485 0.503910485968623 0.015713928925082 1 1 1 + 29 0.502469957577083 0.325508464273443 0.236920488799315 1 1 1 + 29 0.330501861330559 0.498035341332762 0.256165550294557 1 1 1 + 29 0.348762659563233 0.329015152631235 0.509453478425813 1 1 1 + 29 0.502382372763968 0.501363653308570 0.506771974589292 1 1 1 + 29 0.498709769674368 0.336321643404731 0.774869055736840 1 1 1 + 29 0.327088561534995 0.498364455588047 0.808407377806446 1 1 1 + 29 0.330610245547341 0.670983144741961 0.028454720925675 1 1 1 + 29 0.507712009397229 0.829329142827447 0.015182856433363 1 1 1 + 29 0.499886918354655 0.666687664114095 0.277095048893006 1 1 1 + 29 0.336709323231976 0.841173360218809 0.253324921221264 1 1 1 + 29 0.332642144352311 0.656839280334151 0.545323218171520 1 1 1 + 29 0.505185040822071 0.826317301174276 0.506857039203063 1 1 1 + 29 0.503416521881477 0.662219137516241 0.775131222613581 1 1 1 + 29 0.345070705839211 0.835995094066147 0.773896680613541 1 1 1 + 29 0.665827780577865 0.999455569117206 0.984916891309749 1 1 1 + 29 0.838827190306396 0.159427762846919 0.986508476738754 1 1 1 + 29 0.823326413555206 0.009227536341184 0.244565294029056 1 1 1 + 29 0.662887722540160 0.166590938491880 0.229552269361383 1 1 1 + 29 0.673144816688481 0.005564291709757 0.492341680293860 1 1 1 + 29 0.826347445872430 0.179714525560251 0.500380110774965 1 1 1 + 29 0.829805122903928 0.000313252534670 0.743753542478518 1 1 1 + 29 0.677522964955493 0.174259820178916 0.741353187928602 1 1 1 + 29 0.677966134839196 0.343937482016089 0.995618855259877 1 1 1 + 29 0.843323729225783 0.498441335789398 0.026736811766468 1 1 1 + 29 0.824781139211408 0.324742516543036 0.259793492349707 1 1 1 + 29 0.667831700268246 0.501348048223999 0.249154903389002 1 1 1 + 29 0.666325694039321 0.346945425011143 0.503022376820781 1 1 1 + 29 0.831562624986165 0.497177509475931 0.481416712087163 1 1 1 + 29 0.834226732872493 0.336679091281935 0.754241866433344 1 1 1 + 29 0.674784074856232 0.506207104793447 0.757037222684287 1 1 1 + 29 0.667914229512182 0.665872043063856 0.005855360860461 1 1 1 + 29 0.826231932956942 0.844549927455287 0.004783342778706 1 1 1 + 29 0.829688964547286 0.665891396682754 0.244376053150039 1 1 1 + 29 0.669418464705761 0.831139121679558 0.260904094458905 1 1 1 + 29 0.665440544968344 0.664139603996925 0.502042577570068 1 1 1 + 29 0.823212091008415 0.826615312816698 0.501580430115689 1 1 1 + 29 0.839706081177234 0.671572620740619 0.758225843916956 1 1 1 + 29 0.662372228079022 0.818502017250199 0.740957953975143 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002159076341043 -0.002685330779172 -0.009824244500754 1 1 1 + 29 0.160523024180211 0.157780751710911 -0.011241009870801 1 1 1 + 29 0.161315498985250 -0.008839429665934 0.247635815300043 1 1 1 + 29 -0.000232297833967 0.167581712443519 0.257417408734305 1 1 1 + 29 -0.021885206398076 0.000631901264811 0.481637019321367 1 1 1 + 29 0.167797402872436 0.152127513257705 0.511801841378925 1 1 1 + 29 0.176391104939618 -0.005249832590810 0.752059898847537 1 1 1 + 29 -0.006204510987283 0.155330479112503 0.739356163372691 1 1 1 + 29 -0.007448594912942 0.322191369770098 0.019414651392546 1 1 1 + 29 0.156238420576735 0.484582194501334 0.016979709878072 1 1 1 + 29 0.164612260522647 0.335688936882423 0.284653550920538 1 1 1 + 29 0.006595974995198 0.508863554167343 0.270159473053921 1 1 1 + 29 -0.002923092063051 0.331528901496217 0.502349770471000 1 1 1 + 29 0.170094233768873 0.502896243055942 0.530126605360757 1 1 1 + 29 0.181430235189353 0.322146346903324 0.745825820402494 1 1 1 + 29 -0.002903034719729 0.493666631742982 0.770347112091832 1 1 1 + 29 -0.006241924921199 0.675970736993324 0.005821659264414 1 1 1 + 29 0.167659000740265 0.833247630447715 -0.001783343410515 1 1 1 + 29 0.173864842329466 0.668799008768474 0.277122427689038 1 1 1 + 29 0.005190014258584 0.821021060891579 0.263829972535308 1 1 1 + 29 0.000157464848823 0.662578815257109 0.526667903528597 1 1 1 + 29 0.179931422424685 0.826816282977130 0.523543629553698 1 1 1 + 29 0.165032756020890 0.654263646745645 0.778470653587058 1 1 1 + 29 0.003194720731167 0.844493423248818 0.736724528963536 1 1 1 + 29 0.329194620022750 0.005867085996431 0.011539509669392 1 1 1 + 29 0.502402896743162 0.162602617370561 -0.020166381275558 1 1 1 + 29 0.501218177167757 0.009305370003793 0.251229549193351 1 1 1 + 29 0.331164948628667 0.162723935188230 0.265327196747466 1 1 1 + 29 0.345832318697269 0.003565434901428 0.495288220166216 1 1 1 + 29 0.510127325596158 0.177076822091577 0.503922065059530 1 1 1 + 29 0.513833025666546 0.005188265047739 0.726635835951328 1 1 1 + 29 0.343024575056540 0.162662889590337 0.737913994960342 1 1 1 + 29 0.328356177580760 0.317320752478393 0.017691885898788 1 1 1 + 29 0.499831565370486 0.503910485968624 0.015713928925082 1 1 1 + 29 0.502469957577084 0.325508464273443 0.236920488799316 1 1 1 + 29 0.330501861330559 0.498035341332762 0.256165550294557 1 1 1 + 29 0.348762659563233 0.329015152631234 0.509453478425813 1 1 1 + 29 0.502382372763970 0.501363653308570 0.506771974589292 1 1 1 + 29 0.498709769674368 0.336321643404731 0.774869055736839 1 1 1 + 29 0.327088561534995 0.498364455588046 0.808407377806445 1 1 1 + 29 0.330610245547341 0.670983144741962 0.028454720925675 1 1 1 + 29 0.507712009397229 0.829329142827446 0.015182856433363 1 1 1 + 29 0.499886918354655 0.666687664114095 0.277095048893006 1 1 1 + 29 0.336709323231975 0.841173360218808 0.253324921221264 1 1 1 + 29 0.332642144352311 0.656839280334150 0.545323218171520 1 1 1 + 29 0.505185040822071 0.826317301174276 0.506857039203062 1 1 1 + 29 0.503416521881477 0.662219137516242 0.775131222613581 1 1 1 + 29 0.345070705839210 0.835995094066147 0.773896680613540 1 1 1 + 29 0.665827780577864 -0.000544430882795 -0.015083108690251 1 1 1 + 29 0.838827190306396 0.159427762846918 -0.013491523261246 1 1 1 + 29 0.823326413555207 0.009227536341184 0.244565294029056 1 1 1 + 29 0.662887722540160 0.166590938491880 0.229552269361384 1 1 1 + 29 0.673144816688482 0.005564291709757 0.492341680293861 1 1 1 + 29 0.826347445872431 0.179714525560250 0.500380110774966 1 1 1 + 29 0.829805122903928 0.000313252534670 0.743753542478517 1 1 1 + 29 0.677522964955494 0.174259820178917 0.741353187928600 1 1 1 + 29 0.677966134839197 0.343937482016089 -0.004381144740123 1 1 1 + 29 0.843323729225784 0.498441335789397 0.026736811766469 1 1 1 + 29 0.824781139211408 0.324742516543036 0.259793492349707 1 1 1 + 29 0.667831700268246 0.501348048223999 0.249154903389003 1 1 1 + 29 0.666325694039321 0.346945425011143 0.503022376820781 1 1 1 + 29 0.831562624986165 0.497177509475931 0.481416712087164 1 1 1 + 29 0.834226732872493 0.336679091281936 0.754241866433345 1 1 1 + 29 0.674784074856231 0.506207104793447 0.757037222684286 1 1 1 + 29 0.667914229512181 0.665872043063857 0.005855360860461 1 1 1 + 29 0.826231932956942 0.844549927455285 0.004783342778706 1 1 1 + 29 0.829688964547286 0.665891396682754 0.244376053150039 1 1 1 + 29 0.669418464705759 0.831139121679558 0.260904094458905 1 1 1 + 29 0.665440544968344 0.664139603996925 0.502042577570068 1 1 1 + 29 0.823212091008415 0.826615312816698 0.501580430115689 1 1 1 + 29 0.839706081177234 0.671572620740618 0.758225843916956 1 1 1 + 29 0.662372228079022 0.818502017250198 0.740957953975142 1 1 1 + Force (-force, eV/Angstrom) + 29 0.293456150645775 0.192836373186842 -0.626604760873250 + 29 -0.114586773448610 -0.530496638632918 -0.507977109363486 + 29 0.055732101171045 -0.402927821195664 -0.578974455206084 + 29 -0.135146097201112 0.369950645322629 0.128530554173918 + 29 -0.912067369977694 0.225058270181082 -0.340362236349318 + 29 0.324356203838358 -0.306645343372182 0.529408485828914 + 29 0.123503027389590 -0.176378337094180 0.177560851198663 + 29 -0.529247876929461 -0.612729479601032 -0.017558250130168 + 29 -0.523352147894945 -0.400081245710646 0.476304393817096 + 29 -0.091806781071168 -0.251685018337150 -0.193512719458721 + 29 -0.383517322542610 0.384540609051550 0.529439949518909 + 29 -0.013821135615888 0.225829802832597 0.192597931641924 + 29 -0.248966186738888 -0.212921498565766 -0.527307144753644 + 29 0.013788906121821 0.571017257373257 0.370196939435286 + 29 0.921333410082797 -0.267589174127048 -0.223913043688278 + 29 -0.091305620519258 0.035949036265855 0.339527140690981 + 29 -0.446967689564815 0.257879422869397 0.054713754079509 + 29 0.162322009997711 0.157436102624277 -0.308009068518760 + 29 0.047111217683860 0.138726078850976 0.260089204065169 + 29 0.358906540409679 -0.484174101476764 -0.106822796041891 + 29 -0.176281761612373 -0.170494710139028 0.453770278915207 + 29 0.157347254295396 -0.277960647886052 0.359698159415496 + 29 0.185292830587579 -0.785798914198553 0.004042817801393 + 29 0.312893021309100 0.502251424511300 -0.378161254174743 + 29 -0.575181277618253 0.130964754962008 0.293873460457855 + 29 -0.105844426640365 0.096528519754427 -0.635631939888087 + 29 -0.386514593821699 0.560149363545327 0.218224983422247 + 29 0.192881056954100 -0.307960109848043 0.322100746209122 + 29 0.487346375330011 0.672248635298578 -0.415914574467394 + 29 -0.220411451837866 0.227149672354507 0.334666752898814 + 29 0.325438737796397 0.491618900124966 -0.713279542583825 + 29 0.308480539218316 0.205735090589100 -0.697489398154018 + 29 0.178584878253590 -0.264631058131239 0.115674371943760 + 29 -0.226545244126741 0.183274873536235 -0.268525485818215 + 29 -0.050737599668614 -0.459280743247076 -0.325690684496008 + 29 -0.157770496149010 0.207715615041249 -0.359192362380814 + 29 0.591362755082649 -0.705274976085614 0.358168804872225 + 29 0.257965318565864 0.264349753811756 -0.287022584748351 + 29 -0.259965324946379 -0.406725215716395 0.607552606302782 + 29 -0.418706270655078 0.185941160406828 1.211892793347795 + 29 -0.280359655736688 0.082328454458039 0.366907433199190 + 29 0.199994794647050 -0.401493334754055 0.014166740357974 + 29 0.445820125929000 0.090278104814761 0.888824383083213 + 29 -0.048841274588785 0.342576196851874 -0.312805407641256 + 29 -0.425068510631140 -0.245667785661551 0.684513401525266 + 29 0.691102295703763 -0.485142933250979 0.051445774829976 + 29 0.478107161858432 0.136710522965891 0.543626388478559 + 29 -0.019529688843617 0.050826593322538 0.434650817408740 + 29 0.245641663446673 0.026598829407930 -0.246249237194156 + 29 0.449083249232864 -0.367735113921072 -0.565838534355497 + 29 -0.470433558255573 0.369492807392432 0.201053689818391 + 29 -0.181399933870474 -0.203786914575922 -0.284677338282935 + 29 0.309866239845782 0.178070665954660 -0.060071602403701 + 29 -0.194043987990165 0.785475930517056 0.150409426832537 + 29 0.186938574963151 0.496911853210779 0.104935915692848 + 29 0.765551196619459 0.045948824836538 -0.563787931440231 + 29 0.531414955223982 0.649451845970827 -0.220977079236845 + 29 0.158202835472988 -0.058282494622188 0.711738155647608 + 29 -0.437819954395215 -0.358516338260908 0.713027177034849 + 29 0.427871594897809 0.073053075150678 -0.047977032752767 + 29 0.398155601785147 0.539494386133381 -0.228302292350806 + 29 -0.308953511518566 -0.436933943252429 -1.087083662227434 + 29 -0.349792276153437 -0.172739076940386 0.076179170253731 + 29 0.078040945279189 0.116606265324921 0.034898999591766 + 29 -0.298995501636658 -0.023129275149795 -0.180153894466974 + 29 -0.409830440118585 0.648463705590083 0.193049092805087 + 29 -0.318171546381921 -0.441421873524903 -0.568791885808415 + 29 0.375091090655386 -0.318828343253373 0.456145080073496 + 29 -0.379154642540823 0.565737338085123 -0.123580866487158 + 29 -0.881657303987197 -0.248290608842588 0.068951739180477 + 29 0.375784322480172 0.319098116345189 -0.137240813409079 + 29 -0.334149720792716 -1.044377183530279 -0.844541346314477 + Velocity (bohr/fs) + 29 0.002183837411650 -0.001212839464105 -0.002880491382846 + 29 0.003815374579106 -0.009565175561216 0.002308114513816 + 29 0.001742236796532 0.003721363003006 0.003399667410391 + 29 -0.005420393809358 -0.000761319958741 -0.002202242935761 + 29 0.000767150014100 0.001092132136119 0.000768757176772 + 29 0.001898793402023 -0.001611188891193 0.003753484452386 + 29 0.000902287017261 0.002601867392170 0.006657225670608 + 29 -0.005659408532029 -0.002965199030169 0.003146797094952 + 29 -0.001555263357973 0.005065760157483 0.000103404500856 + 29 0.004154974671880 0.000533637441970 -0.001932317262579 + 29 -0.002467249024492 -0.000431249388194 -0.001033614050784 + 29 0.000478656752752 -0.001741851284614 0.002640476700029 + 29 -0.001897639380852 -0.000805576056265 0.000117935299988 + 29 0.005225084468248 0.001072989155987 -0.000472044767174 + 29 -0.005909848539803 -0.006611119511275 0.003799061069592 + 29 0.004718055841715 0.003101849678264 0.002770001454081 + 29 0.000473177683023 -0.002812880251701 0.004822539481506 + 29 0.003264925340997 0.003515969616327 0.001596479381227 + 29 -0.000846265979463 0.000321794484002 -0.000257837045944 + 29 0.004741527162691 -0.001764527105488 -0.000749556243751 + 29 0.001688263999028 0.002536844791323 0.001754027615593 + 29 -0.001394658381036 -0.001507012017635 0.007918523435233 + 29 0.006841865073329 0.001950040525540 0.003811218594958 + 29 0.002193865958886 -0.004880077060802 0.005160982873077 + 29 -0.003850881725396 -0.004650990535512 -0.003113254899216 + 29 -0.002722862063613 0.002259031449435 0.004986598622062 + 29 -0.003027680937015 0.005158023950168 0.005273508642474 + 29 0.003827072788861 -0.000334364647904 -0.003906183860825 + 29 -0.000079096726750 -0.005490648126365 0.001145441937703 + 29 -0.000592935403949 0.000441010293522 0.004172608759937 + 29 -0.000877066854875 0.006520971291364 0.003906882938995 + 29 -0.000976115415910 0.003631753701594 -0.001679606059916 + 29 0.000185312866877 0.001337714561024 -0.000942107750797 + 29 -0.000705888624941 0.007030002368339 -0.000168827602371 + 29 -0.002215708491426 -0.001239960554436 0.006760638923301 + 29 -0.000494365464657 -0.003813753436187 -0.000534780761230 + 29 0.000340288326023 -0.004663200997418 0.004121054490194 + 29 0.005761796383135 0.006755539432869 0.000359029521861 + 29 -0.002407253453667 -0.000243716101111 -0.001249064405747 + 29 -0.004505178427093 0.002684054990070 0.004616439769949 + 29 -0.005126240868978 -0.004073144396602 -0.001286414688594 + 29 0.000040087225565 0.000417810697689 -0.000877575302897 + 29 0.000961420882113 -0.000421341390202 0.000257660016739 + 29 0.002339768660085 -0.001837692599065 -0.004612269164253 + 29 -0.003782754961065 0.002427098367464 0.004960668012953 + 29 0.002121218504560 -0.006023494185610 0.002733233601997 + 29 0.004906583047031 0.001121084532818 -0.000262083173545 + 29 -0.002814017150704 0.001345980149602 0.002254281334151 + 29 0.002638091570945 -0.002197746869624 0.002645350543810 + 29 -0.000146243482332 0.002495266168757 -0.006234558621843 + 29 0.004171745437549 -0.000097704147270 0.005176423414650 + 29 0.007715641017299 0.001795291312307 -0.004383566564992 + 29 -0.003462160294693 -0.002199778880876 0.001643096657082 + 29 0.001921350852946 0.001261805145403 -0.001423668842977 + 29 0.004912205764478 0.004817072304360 0.001244851794776 + 29 -0.001964967279138 -0.005139928269450 -0.005340696739932 + 29 -0.002379677602247 0.006650956303009 0.000461172388838 + 29 -0.003614145260381 -0.000805473092756 0.001178184344697 + 29 0.005150406541186 0.001897775708231 0.001016591812751 + 29 0.005082090526986 -0.004612115202906 0.005461193642870 + 29 0.001840680572215 -0.000898698162790 -0.004665769121550 + 29 -0.003191060603363 0.002099271454175 0.003816884789687 + 29 0.000347645157260 -0.002508326490470 -0.001573014894087 + 29 0.004103787251767 -0.004373205304305 0.007679574437483 + 29 -0.004593709446924 0.000714781789794 0.008061133123338 + 29 -0.002477344197402 -0.000164022744754 -0.006061105541888 + 29 0.001663720677906 -0.004917377649452 0.002973948965208 + 29 0.002534857659294 -0.004652613014277 -0.003752495597219 + 29 -0.004823122692428 0.001611281676520 0.003830700735038 + 29 -0.006455017302000 0.003931944645445 0.002146579679577 + 29 0.004017168886645 -0.001790469757123 -0.003021884063453 + 29 -0.000616112568181 -0.007151217290457 -0.005261852470696 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459055E+06 + 29 0.1662166579E+03 -0.1678546987E+04 0.1899798484E+02 + 29 0.1662011288E+03 -0.1678766887E+04 0.1899739708E+02 + 29 0.1661579689E+03 -0.1678714343E+04 0.1899878577E+02 + 29 0.1661659203E+03 -0.1678412682E+04 0.1900272692E+02 + 29 0.1661962391E+03 -0.1678534528E+04 0.1900187331E+02 + 29 0.1661556633E+03 -0.1678461223E+04 0.1900177090E+02 + 29 0.1662489544E+03 -0.1678229394E+04 0.1900360117E+02 + 29 0.1662156903E+03 -0.1678662457E+04 0.1899614991E+02 + 29 0.1661869739E+03 -0.1678726108E+04 0.1899819716E+02 + 29 0.1662290913E+03 -0.1678626594E+04 0.1899941981E+02 + 29 0.1661583640E+03 -0.1678662516E+04 0.1900129477E+02 + 29 0.1662062925E+03 -0.1678560312E+04 0.1899865944E+02 + 29 0.1661664287E+03 -0.1678519034E+04 0.1900032084E+02 + 29 0.1662022804E+03 -0.1678448547E+04 0.1900206330E+02 + 29 0.1661771440E+03 -0.1678919845E+04 0.1899556445E+02 + 29 0.1661443261E+03 -0.1678609478E+04 0.1900030918E+02 + 29 0.1661863803E+03 -0.1678618858E+04 0.1899982350E+02 + 29 0.1661832733E+03 -0.1678341344E+04 0.1900191732E+02 + 29 0.1661983774E+03 -0.1678650722E+04 0.1899781193E+02 + 29 0.1661631415E+03 -0.1678937975E+04 0.1899612145E+02 + 29 0.1661938134E+03 -0.1678544506E+04 0.1900048094E+02 + 29 0.1661919755E+03 -0.1678898031E+04 0.1899578700E+02 + 29 0.1662469837E+03 -0.1678241070E+04 0.1900206452E+02 + 29 0.1661730364E+03 -0.1678581540E+04 0.1899900048E+02 + 29 0.1662224526E+03 -0.1678670734E+04 0.1899663004E+02 + 29 0.1661981111E+03 -0.1678355134E+04 0.1900285700E+02 + 29 0.1661666326E+03 -0.1678566731E+04 0.1899817110E+02 + 29 0.1662271190E+03 -0.1678513450E+04 0.1899919832E+02 + 29 0.1662189713E+03 -0.1678203020E+04 0.1900484469E+02 + 29 0.1662451801E+03 -0.1678267466E+04 0.1900017435E+02 + 29 0.1661941757E+03 -0.1678455921E+04 0.1900010154E+02 + 29 0.1662635531E+03 -0.1678045031E+04 0.1900319524E+02 + 29 0.1661763146E+03 -0.1678439377E+04 0.1900193738E+02 + 29 0.1662021902E+03 -0.1678237238E+04 0.1900395844E+02 + 29 0.1661487100E+03 -0.1678654581E+04 0.1899658181E+02 + 29 0.1661355902E+03 -0.1678813076E+04 0.1899708184E+02 + 29 0.1662210771E+03 -0.1678639753E+04 0.1899901199E+02 + 29 0.1661665264E+03 -0.1678762920E+04 0.1899782115E+02 + 29 0.1661611976E+03 -0.1678693745E+04 0.1899546599E+02 + 29 0.1662862807E+03 -0.1678343934E+04 0.1900195451E+02 + 29 0.1662043097E+03 -0.1678289694E+04 0.1900317068E+02 + 29 0.1661593848E+03 -0.1678713881E+04 0.1899702783E+02 + 29 0.1662141005E+03 -0.1678457135E+04 0.1899992089E+02 + 29 0.1661786172E+03 -0.1678541263E+04 0.1900063163E+02 + 29 0.1662057987E+03 -0.1678693543E+04 0.1899881472E+02 + 29 0.1662063205E+03 -0.1678493301E+04 0.1899904439E+02 + 29 0.1662373802E+03 -0.1678260808E+04 0.1900227751E+02 + 29 0.1661477176E+03 -0.1678738781E+04 0.1899627860E+02 + 29 0.1661578064E+03 -0.1678334475E+04 0.1900350165E+02 + 29 0.1662292303E+03 -0.1678292471E+04 0.1899972760E+02 + 29 0.1662382197E+03 -0.1678399680E+04 0.1900003038E+02 + 29 0.1661956009E+03 -0.1678335069E+04 0.1900146169E+02 + 29 0.1662080333E+03 -0.1678463583E+04 0.1899844664E+02 + 29 0.1663113414E+03 -0.1678011049E+04 0.1900208394E+02 + 29 0.1662315574E+03 -0.1678247289E+04 0.1900132913E+02 + 29 0.1662169866E+03 -0.1678187650E+04 0.1900180546E+02 + 29 0.1661768872E+03 -0.1678417530E+04 0.1900063398E+02 + 29 0.1662199869E+03 -0.1678292275E+04 0.1900092093E+02 + 29 0.1662926645E+03 -0.1678258464E+04 0.1899992804E+02 + 29 0.1662207703E+03 -0.1678086279E+04 0.1900280816E+02 + 29 0.1662202855E+03 -0.1678388068E+04 0.1899945897E+02 + 29 0.1662224738E+03 -0.1678538815E+04 0.1899689894E+02 + 29 0.1661885796E+03 -0.1678180581E+04 0.1900359778E+02 + 29 0.1661506328E+03 -0.1678672134E+04 0.1899646207E+02 + 29 0.1662080890E+03 -0.1678265981E+04 0.1899960134E+02 + 29 0.1661578305E+03 -0.1678733131E+04 0.1899670638E+02 + 29 0.1662160092E+03 -0.1678121547E+04 0.1900458642E+02 + 29 0.1662032772E+03 -0.1678337147E+04 0.1900036439E+02 + 29 0.1662792414E+03 -0.1677939555E+04 0.1900276220E+02 + 29 0.1661885259E+03 -0.1678266522E+04 0.1900253113E+02 + 29 0.1661914500E+03 -0.1678673120E+04 0.1899822146E+02 + 29 0.1662514787E+03 -0.1678328605E+04 0.1900081887E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9100000000E+02, Etot,Ep,Ek (eV) = -0.3576773200E+06 -0.3576793417E+06 0.2021668030E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9100000000E+02 0.21723E+03 0.30000E+03 0.32547E+03 0.10000E+03 0.29618E+05 + TOTAL MOMENTUM + 0.11432E+01 -0.10463E+01 0.47596E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9532875470E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726700E+03 -0.491199E-01 0.136937E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.491394E-01 0.726608E+03 -0.263355E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.136625E-01 -0.263352E+00 0.727670E+03 + Pressure Internal(Hartree/bohr^3) + -0.4629725879E-02 0.3129998389E-06 -0.8714192106E-07 + 0.3129998389E-06 -0.4629139580E-02 0.1677796882E-05 + -0.8714192106E-07 0.1677796882E-05 -0.4635906013E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002258149436848 0.997257160444331 0.989982249565225 1 1 1 + 29 0.160700497977735 0.157341538106987 0.988924632650820 1 1 1 + 29 0.161395784768186 0.991335705842001 0.247878019480056 1 1 1 + 29 0.999517652226938 0.167543873829516 0.257263097317428 1 1 1 + 29 0.978156690569874 0.000680900313006 0.481693983667053 1 1 1 + 29 0.167883060912305 0.152055049139123 0.512057002792093 1 1 1 + 29 0.176432022786370 0.994871880887742 0.752520437439640 1 1 1 + 29 0.993537125403699 0.155197455759150 0.739574918714836 1 1 1 + 29 0.992483045009946 0.322428738446070 0.019416840971342 1 1 1 + 29 0.156431460556151 0.484608663692082 0.016847522776914 1 1 1 + 29 0.164500693254464 0.335666280413572 0.284576208103310 1 1 1 + 29 0.006618236047283 0.508781318640493 0.270340857320865 1 1 1 + 29 0.996990776498345 0.331493086773664 0.502363489408545 1 1 1 + 29 0.170336087861541 0.502941938066384 0.530089937431755 1 1 1 + 29 0.181150137944475 0.321842085277610 0.746092043971193 1 1 1 + 29 0.997316075545234 0.493810013405893 0.770535952788975 1 1 1 + 29 0.993783109310193 0.675838682905220 0.006156051314987 1 1 1 + 29 0.167809050600126 0.833409339196237 0.998330774009989 1 1 1 + 29 0.173825326291135 0.668812940203717 0.277101792445245 1 1 1 + 29 0.005407065228547 0.820942736958036 0.263779029344902 1 1 1 + 29 0.000236872737645 0.662697476712216 0.526784978851260 1 1 1 + 29 0.179865742424887 0.826748442374004 0.524089866588135 1 1 1 + 29 0.165348277547330 0.654359435736489 0.778735332114518 1 1 1 + 29 0.003294122376789 0.844263938752269 0.737086966218852 1 1 1 + 29 0.329020322245785 0.005650804084130 0.011320187716472 1 1 1 + 29 0.502277552752281 0.162706548526971 0.980186642403216 1 1 1 + 29 0.501080679732547 0.009540300775958 0.251593550851701 1 1 1 + 29 0.331340815488709 0.162710604316390 0.265052503383071 1 1 1 + 29 0.345825250432338 0.003306489605965 0.495372140364908 1 1 1 + 29 0.510101409658527 0.177095655964550 0.504208379475093 1 1 1 + 29 0.513790138383578 0.005486786757744 0.726914678293434 1 1 1 + 29 0.342977219781034 0.162829622265223 0.737804643551780 1 1 1 + 29 0.328363510619527 0.317384545377554 0.017625236137411 1 1 1 + 29 0.499800461934761 0.504234733399251 0.015705017182924 1 1 1 + 29 0.502367712520852 0.325454256728336 0.237393485495605 1 1 1 + 29 0.330480071984914 0.497857291805367 0.256132170444450 1 1 1 + 29 0.348774284275671 0.328804149070718 0.509735965613939 1 1 1 + 29 0.502647373261262 0.501674625016865 0.506799920815701 1 1 1 + 29 0.498600117135359 0.336313200249251 0.774775929302479 1 1 1 + 29 0.326882872714254 0.498487442868190 0.808715324712396 1 1 1 + 29 0.330374831297590 0.670793960195013 0.028361522697632 1 1 1 + 29 0.507712468066060 0.829351295478332 0.015121753013481 1 1 1 + 29 0.499928322029568 0.666667522789505 0.277103628679482 1 1 1 + 29 0.336818008835091 0.841085870865755 0.253007839569861 1 1 1 + 29 0.332469952213479 0.656953385240182 0.545660602703798 1 1 1 + 29 0.505278435505744 0.826041770164217 0.507046345797646 1 1 1 + 29 0.503640382865092 0.662270094608138 0.775107320342623 1 1 1 + 29 0.344940537681308 0.836057065244362 0.774048703141859 1 1 1 + 29 0.665948222300502 0.999353615345755 0.985103214196889 1 1 1 + 29 0.838817280161737 0.159545877325144 0.986081365907724 1 1 1 + 29 0.823522876012896 0.009220430027020 0.244922732302165 1 1 1 + 29 0.663246267251199 0.166675494550140 0.229250778167650 1 1 1 + 29 0.672982334034346 0.005461185337819 0.492456436738573 1 1 1 + 29 0.826437771103074 0.179767465132243 0.500279648480640 1 1 1 + 29 0.830031278978756 0.000532837263505 0.743838907852859 1 1 1 + 29 0.677426626266971 0.174021491835651 0.740988141762440 1 1 1 + 29 0.677852228935659 0.344240919795157 0.995653203856653 1 1 1 + 29 0.843155268668792 0.498404445194931 0.026811185898043 1 1 1 + 29 0.825022691208951 0.324832899469992 0.259856629020957 1 1 1 + 29 0.668064039277040 0.501133971150847 0.249534731722554 1 1 1 + 29 0.666408145411330 0.346900040226602 0.502700693371355 1 1 1 + 29 0.831417020156304 0.497277770769375 0.481693221603271 1 1 1 + 29 0.834245275174416 0.336564148949944 0.754131808908320 1 1 1 + 29 0.674973557653154 0.506003786220461 0.757570267333905 1 1 1 + 29 0.667703604657027 0.665905303064147 0.006417162172860 1 1 1 + 29 0.826120082106011 0.844537800732531 0.004360324885597 1 1 1 + 29 0.829768227490243 0.665666779486958 0.244588580898966 1 1 1 + 29 0.669533221513225 0.830925907856615 0.260638670943948 1 1 1 + 29 0.665219857168515 0.664210261839699 0.502309947073689 1 1 1 + 29 0.822919348979392 0.826799118797898 0.501728805203176 1 1 1 + 29 0.839889472388703 0.671487482135827 0.758017387463560 1 1 1 + 29 0.662346033729322 0.818178174402302 0.740601327118922 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002258149436848 -0.002742839555669 -0.010017750434775 1 1 1 + 29 0.160700497977735 0.157341538106988 -0.011075367349180 1 1 1 + 29 0.161395784768186 -0.008664294158000 0.247878019480057 1 1 1 + 29 -0.000482347773063 0.167543873829516 0.257263097317428 1 1 1 + 29 -0.021843309430126 0.000680900313006 0.481693983667053 1 1 1 + 29 0.167883060912305 0.152055049139122 0.512057002792093 1 1 1 + 29 0.176432022786370 -0.005128119112257 0.752520437439641 1 1 1 + 29 -0.006462874596300 0.155197455759149 0.739574918714837 1 1 1 + 29 -0.007516954990054 0.322428738446070 0.019416840971343 1 1 1 + 29 0.156431460556151 0.484608663692082 0.016847522776914 1 1 1 + 29 0.164500693254464 0.335666280413572 0.284576208103310 1 1 1 + 29 0.006618236047284 0.508781318640494 0.270340857320865 1 1 1 + 29 -0.003009223501656 0.331493086773665 0.502363489408545 1 1 1 + 29 0.170336087861541 0.502941938066385 0.530089937431756 1 1 1 + 29 0.181150137944476 0.321842085277611 0.746092043971194 1 1 1 + 29 -0.002683924454766 0.493810013405892 0.770535952788975 1 1 1 + 29 -0.006216890689806 0.675838682905219 0.006156051314988 1 1 1 + 29 0.167809050600128 0.833409339196238 -0.001669225990012 1 1 1 + 29 0.173825326291135 0.668812940203717 0.277101792445245 1 1 1 + 29 0.005407065228546 0.820942736958037 0.263779029344901 1 1 1 + 29 0.000236872737646 0.662697476712217 0.526784978851260 1 1 1 + 29 0.179865742424887 0.826748442374005 0.524089866588134 1 1 1 + 29 0.165348277547330 0.654359435736489 0.778735332114518 1 1 1 + 29 0.003294122376788 0.844263938752269 0.737086966218852 1 1 1 + 29 0.329020322245785 0.005650804084129 0.011320187716472 1 1 1 + 29 0.502277552752281 0.162706548526970 -0.019813357596782 1 1 1 + 29 0.501080679732548 0.009540300775957 0.251593550851702 1 1 1 + 29 0.331340815488708 0.162710604316390 0.265052503383071 1 1 1 + 29 0.345825250432338 0.003306489605966 0.495372140364908 1 1 1 + 29 0.510101409658526 0.177095655964549 0.504208379475094 1 1 1 + 29 0.513790138383579 0.005486786757745 0.726914678293434 1 1 1 + 29 0.342977219781034 0.162829622265223 0.737804643551782 1 1 1 + 29 0.328363510619526 0.317384545377554 0.017625236137410 1 1 1 + 29 0.499800461934762 0.504234733399252 0.015705017182925 1 1 1 + 29 0.502367712520853 0.325454256728336 0.237393485495605 1 1 1 + 29 0.330480071984914 0.497857291805368 0.256132170444449 1 1 1 + 29 0.348774284275671 0.328804149070717 0.509735965613939 1 1 1 + 29 0.502647373261263 0.501674625016865 0.506799920815701 1 1 1 + 29 0.498600117135359 0.336313200249252 0.774775929302479 1 1 1 + 29 0.326882872714254 0.498487442868189 0.808715324712395 1 1 1 + 29 0.330374831297590 0.670793960195014 0.028361522697632 1 1 1 + 29 0.507712468066060 0.829351295478331 0.015121753013481 1 1 1 + 29 0.499928322029568 0.666667522789505 0.277103628679482 1 1 1 + 29 0.336818008835090 0.841085870865755 0.253007839569861 1 1 1 + 29 0.332469952213479 0.656953385240180 0.545660602703798 1 1 1 + 29 0.505278435505744 0.826041770164218 0.507046345797646 1 1 1 + 29 0.503640382865092 0.662270094608139 0.775107320342623 1 1 1 + 29 0.344940537681308 0.836057065244362 0.774048703141858 1 1 1 + 29 0.665948222300501 -0.000646384654245 -0.014896785803111 1 1 1 + 29 0.838817280161737 0.159545877325143 -0.013918634092277 1 1 1 + 29 0.823522876012896 0.009220430027021 0.244922732302165 1 1 1 + 29 0.663246267251199 0.166675494550140 0.229250778167651 1 1 1 + 29 0.672982334034347 0.005461185337818 0.492456436738574 1 1 1 + 29 0.826437771103075 0.179767465132242 0.500279648480640 1 1 1 + 29 0.830031278978757 0.000532837263505 0.743838907852858 1 1 1 + 29 0.677426626266972 0.174021491835652 0.740988141762438 1 1 1 + 29 0.677852228935659 0.344240919795158 -0.004346796143347 1 1 1 + 29 0.843155268668793 0.498404445194931 0.026811185898043 1 1 1 + 29 0.825022691208952 0.324832899469993 0.259856629020956 1 1 1 + 29 0.668064039277039 0.501133971150847 0.249534731722555 1 1 1 + 29 0.666408145411330 0.346900040226603 0.502700693371355 1 1 1 + 29 0.831417020156304 0.497277770769375 0.481693221603271 1 1 1 + 29 0.834245275174415 0.336564148949945 0.754131808908321 1 1 1 + 29 0.674973557653153 0.506003786220461 0.757570267333905 1 1 1 + 29 0.667703604657027 0.665905303064148 0.006417162172860 1 1 1 + 29 0.826120082106011 0.844537800732529 0.004360324885597 1 1 1 + 29 0.829768227490243 0.665666779486957 0.244588580898966 1 1 1 + 29 0.669533221513223 0.830925907856615 0.260638670943948 1 1 1 + 29 0.665219857168516 0.664210261839699 0.502309947073689 1 1 1 + 29 0.822919348979391 0.826799118797898 0.501728805203176 1 1 1 + 29 0.839889472388703 0.671487482135826 0.758017387463560 1 1 1 + 29 0.662346033729321 0.818178174402301 0.740601327118922 1 1 1 + Force (-force, eV/Angstrom) + 29 0.307381791519836 0.194522077230478 -0.648790597177437 + 29 -0.096583812055336 -0.579394069586707 -0.512186652805401 + 29 0.058461865333476 -0.387436426428273 -0.578137766399930 + 29 -0.158929478423503 0.363595810320805 0.129246340037037 + 29 -0.921576775297386 0.239790970741042 -0.347352909596059 + 29 0.333550687930974 -0.310704064160463 0.548681469026695 + 29 0.130527696523508 -0.163701239030506 0.214672908536527 + 29 -0.571353233044748 -0.632401400753723 -0.002618423146681 + 29 -0.541512158366958 -0.379119994143960 0.475243488229037 + 29 -0.069928870412864 -0.247632911094245 -0.216768412526516 + 29 -0.388630577669205 0.393667849156746 0.522838817632234 + 29 -0.012584862139221 0.222875666579484 0.196886587191793 + 29 -0.262483974274930 -0.215812862925470 -0.533464551362781 + 29 0.030855935618488 0.582582642898707 0.360566470803654 + 29 0.914024749470518 -0.293631834709903 -0.216727963082844 + 29 -0.081397447191552 0.044778956713365 0.346061995447454 + 29 -0.451757929090914 0.251130167006655 0.067025260272382 + 29 0.181482520218339 0.175845668950763 -0.316486228942472 + 29 0.038558285332880 0.140897384880848 0.252779711696105 + 29 0.374068688550841 -0.497004328730231 -0.119487120481507 + 29 -0.182500590300749 -0.158848698020183 0.460932882604084 + 29 0.153534191165720 -0.283709166357942 0.385932056100412 + 29 0.222481140205834 -0.790027931150030 0.011440601188108 + 29 0.322461025927644 0.485265912879142 -0.368409509825462 + 29 -0.613753598611421 0.112242385299732 0.273235347696046 + 29 -0.114014364279674 0.104966367887288 -0.626490866958122 + 29 -0.405387906633769 0.576051003073345 0.237834558937476 + 29 0.211793094668967 -0.305286501018505 0.304903063517628 + 29 0.488889173368986 0.658963220571227 -0.417396420049083 + 29 -0.225794079550628 0.231602370676464 0.352401484509461 + 29 0.329378386460267 0.525335446082604 -0.706085362622628 + 29 0.303435334883743 0.225919775565046 -0.714695633992180 + 29 0.180359791576480 -0.258278105307977 0.111691746666855 + 29 -0.231605473172321 0.212466936106341 -0.282627785051101 + 29 -0.062204164575797 -0.471022562293261 -0.304288709940096 + 29 -0.163040408784853 0.200242426624336 -0.367684981070213 + 29 0.602169495791692 -0.734754837812574 0.374053702416614 + 29 0.284635633502038 0.295028565073298 -0.294691830854550 + 29 -0.271568478970053 -0.417224646563111 0.593744757353161 + 29 -0.442705518047103 0.213578660146991 1.232854572957765 + 29 -0.302874821288869 0.063792710928235 0.348034750881814 + 29 0.202760859300727 -0.405907771283076 0.013023116485061 + 29 0.454572257722332 0.092931574917411 0.896364227369815 + 29 -0.040527261372764 0.337244171980798 -0.336786080971218 + 29 -0.451424863919902 -0.239939451031794 0.697651746516273 + 29 0.712507556161364 -0.515480242913469 0.057391448797901 + 29 0.502135646060483 0.146959736713458 0.539109122983430 + 29 -0.040306150313632 0.061979078366371 0.441449093973500 + 29 0.255288376557868 0.015763454779387 -0.241805423451068 + 29 0.456581915303329 -0.358702065414787 -0.601611769580272 + 29 -0.452140098130949 0.380406636466960 0.228374063526037 + 29 -0.156190923555390 -0.198518420737268 -0.300630333819650 + 29 0.302745496126799 0.172258626195209 -0.049278681997935 + 29 -0.180013170230768 0.797578281825759 0.146608578645491 + 29 0.213741470548020 0.526741965185609 0.119268839830570 + 29 0.755718065871016 0.021214906029944 -0.587737347789146 + 29 0.532154013260079 0.681480314767601 -0.226866927830459 + 29 0.142207909358954 -0.069932642693045 0.718849799376492 + 29 -0.429885481151196 -0.362224122357183 0.719920142075847 + 29 0.457325272729823 0.049197516031261 -0.027405453885252 + 29 0.404367089020357 0.547600274971724 -0.249772313134950 + 29 -0.327488470300787 -0.435266602983250 -1.096122818770477 + 29 -0.345096783600923 -0.182937275562615 0.072211158453730 + 29 0.089476667819395 0.088203713720459 0.063652212416411 + 29 -0.321627569231738 -0.018364867583551 -0.157392384289807 + 29 -0.422108987793331 0.655173952249933 0.177855264596564 + 29 -0.317804080879577 -0.468410959181580 -0.569275414696848 + 29 0.379577564690192 -0.340909800318441 0.438889784719942 + 29 -0.408861643126294 0.587159150685660 -0.105086203115651 + 29 -0.912757869644053 -0.239006431798076 0.079331150392999 + 29 0.395922783494976 0.321523621347457 -0.154338613039170 + 29 -0.341836143628423 -1.076309389167403 -0.885739397514362 + Velocity (bohr/fs) + 29 0.001896221447456 -0.001151683500422 -0.002435106884141 + 29 0.003485264121345 -0.008513470111646 0.002230420137767 + 29 0.001562701427923 0.003479282111608 0.003237993972777 + 29 -0.004870195960135 -0.000789975459845 -0.002030280396890 + 29 0.000945656365497 0.000925824058384 0.000790447117684 + 29 0.001630194470882 -0.001375194861663 0.003252936399607 + 29 0.000782663030647 0.002403557006430 0.005977237263345 + 29 -0.004976458495667 -0.002515982162620 0.002853480032375 + 29 -0.001263349434908 0.004695661624809 -0.000036415074871 + 29 0.003786153480993 0.000551692657940 -0.001694418192506 + 29 -0.002129546890756 -0.000497066480465 -0.001080225326987 + 29 0.000437231032244 -0.001639308745067 0.002338791600810 + 29 -0.001649171798808 -0.000671166866653 0.000251861967553 + 29 0.004727363680118 0.000814319947354 -0.000527537078637 + 29 -0.005604723554095 -0.005912366115477 0.003501857466648 + 29 0.004297754935702 0.002798966484866 0.002415647826819 + 29 0.000551526282734 -0.002617811305651 0.004352153405924 + 29 0.002910732305179 0.003139594968106 0.001531647609351 + 29 -0.000778354866347 0.000253288916113 -0.000303694357358 + 29 0.004195198466276 -0.001464365076334 -0.000648092212186 + 29 0.001578469573488 0.002343184454445 0.001463941599415 + 29 -0.001305939937361 -0.001288431982545 0.007071547732841 + 29 0.006142379760379 0.001982003818700 0.003450512259130 + 29 0.001900587575184 -0.004555928906138 0.004777463974108 + 29 -0.003326015652132 -0.004246638597145 -0.002897867345441 + 29 -0.002436615808406 0.002018936652583 0.004689970648161 + 29 -0.002634548203772 0.004517381195383 0.004714985339951 + 29 0.003411666719793 -0.000219065233065 -0.003624379811549 + 29 -0.000205120310380 -0.005156040676676 0.001151595477726 + 29 -0.000476144561683 0.000336798473762 0.003686084552072 + 29 -0.000884068527351 0.005768394362164 0.003733340425212 + 29 -0.000967932591814 0.003231036136964 -0.001328509188663 + 29 0.000118804201790 0.001283341120703 -0.000884551079926 + 29 -0.000576837171108 0.006314460585531 -0.000077592283912 + 29 -0.001991796363021 -0.000996109257768 0.006210672017764 + 29 -0.000403992133320 -0.003510699221750 -0.000385089639302 + 29 0.000145098060234 -0.004027577177883 0.003633207668128 + 29 0.005145499643956 0.006043449793536 0.000404778029684 + 29 -0.002108091630645 -0.000108139411596 -0.001295777426103 + 29 -0.003963528135530 0.002376897729359 0.003847856082765 + 29 -0.004564187013825 -0.003709887716058 -0.001263121657944 + 29 -0.000018747065011 0.000488883268469 -0.000798723341550 + 29 0.000747866055258 -0.000406745700098 -0.000010643973188 + 29 0.002131842738502 -0.001757729327406 -0.004089501853155 + 29 -0.003307014098568 0.002265127383236 0.004304967091925 + 29 0.001729743601061 -0.005319956537999 0.002461189776968 + 29 0.004310919508328 0.000976822192474 -0.000385450045105 + 29 -0.002541071775245 0.001203917534066 0.001922405126634 + 29 0.002321394656451 -0.001996757039319 0.002463179270724 + 29 -0.000256301369151 0.002359806382961 -0.005488354666328 + 29 0.003905363965018 -0.000191033553568 0.004630675610352 + 29 0.007035846202548 0.001681377138554 -0.003891105934190 + 29 -0.003220165880885 -0.002040701441471 0.001503450932511 + 29 0.001791714065120 0.000926657974503 -0.001330325531765 + 29 0.004395247872792 0.004223895724982 0.001097074254669 + 29 -0.001988067328761 -0.004665505510094 -0.004680771548366 + 29 -0.002301184130329 0.005843224014540 0.000479008453552 + 29 -0.003315168475640 -0.000712158948727 0.000871749238280 + 29 0.004784443622117 0.001817753716385 0.000725038047707 + 29 0.004482908024632 -0.004194884439487 0.004957667325185 + 29 0.001557778267298 -0.000962763230746 -0.004161416969956 + 29 -0.002803809540288 0.002020997953386 0.003756238288410 + 29 0.000409937419318 -0.002223697195094 -0.001445300357982 + 29 0.003694768457297 -0.003989740141436 0.006943546073638 + 29 -0.004076648785437 0.000653202331428 0.007348825589780 + 29 -0.002130517856831 -0.000326816458454 -0.005541536924647 + 29 0.001594131842520 -0.004330324539179 0.002849726760757 + 29 0.002193184039102 -0.004124662639723 -0.003521795504557 + 29 -0.004261591929889 0.001302061825498 0.003501540295945 + 29 -0.005602355618211 0.003628616866689 0.001924340088490 + 29 0.003533698321992 -0.001709590558966 -0.002697698202172 + 29 -0.000465726714833 -0.006188445561148 -0.004530221263008 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459050E+06 + 29 0.1662184143E+03 -0.1678544185E+04 0.1899797743E+02 + 29 0.1662033533E+03 -0.1678760564E+04 0.1899736163E+02 + 29 0.1661568475E+03 -0.1678711322E+04 0.1899872348E+02 + 29 0.1661654604E+03 -0.1678412864E+04 0.1900270300E+02 + 29 0.1661962222E+03 -0.1678541023E+04 0.1900193711E+02 + 29 0.1661538309E+03 -0.1678453837E+04 0.1900164274E+02 + 29 0.1662532115E+03 -0.1678226029E+04 0.1900367421E+02 + 29 0.1662189549E+03 -0.1678644848E+04 0.1899623389E+02 + 29 0.1661850748E+03 -0.1678719535E+04 0.1899810492E+02 + 29 0.1662316596E+03 -0.1678610379E+04 0.1899956715E+02 + 29 0.1661573834E+03 -0.1678674432E+04 0.1900126506E+02 + 29 0.1662043994E+03 -0.1678555671E+04 0.1899853729E+02 + 29 0.1661665538E+03 -0.1678520482E+04 0.1900029171E+02 + 29 0.1662004293E+03 -0.1678452731E+04 0.1900197153E+02 + 29 0.1661751032E+03 -0.1678930446E+04 0.1899554973E+02 + 29 0.1661426154E+03 -0.1678612163E+04 0.1900020639E+02 + 29 0.1661848657E+03 -0.1678620650E+04 0.1899975914E+02 + 29 0.1661854059E+03 -0.1678330279E+04 0.1900187212E+02 + 29 0.1661986417E+03 -0.1678660763E+04 0.1899789234E+02 + 29 0.1661628731E+03 -0.1678944822E+04 0.1899612723E+02 + 29 0.1661942139E+03 -0.1678547094E+04 0.1900052488E+02 + 29 0.1661916968E+03 -0.1678895410E+04 0.1899577515E+02 + 29 0.1662499776E+03 -0.1678234440E+04 0.1900218374E+02 + 29 0.1661722682E+03 -0.1678574382E+04 0.1899893151E+02 + 29 0.1662262354E+03 -0.1678667528E+04 0.1899681929E+02 + 29 0.1661958798E+03 -0.1678351921E+04 0.1900273041E+02 + 29 0.1661667612E+03 -0.1678570662E+04 0.1899813543E+02 + 29 0.1662262149E+03 -0.1678519618E+04 0.1899926432E+02 + 29 0.1662161645E+03 -0.1678216590E+04 0.1900478997E+02 + 29 0.1662489779E+03 -0.1678256155E+04 0.1900030048E+02 + 29 0.1661933936E+03 -0.1678456756E+04 0.1900001572E+02 + 29 0.1662670227E+03 -0.1678022202E+04 0.1900313067E+02 + 29 0.1661766290E+03 -0.1678431829E+04 0.1900190302E+02 + 29 0.1662005473E+03 -0.1678247728E+04 0.1900392281E+02 + 29 0.1661470130E+03 -0.1678654694E+04 0.1899653794E+02 + 29 0.1661343421E+03 -0.1678802093E+04 0.1899698957E+02 + 29 0.1662215774E+03 -0.1678649000E+04 0.1899911953E+02 + 29 0.1661659616E+03 -0.1678794673E+04 0.1899786753E+02 + 29 0.1661600333E+03 -0.1678703630E+04 0.1899543825E+02 + 29 0.1662911721E+03 -0.1678352476E+04 0.1900211818E+02 + 29 0.1662060680E+03 -0.1678282566E+04 0.1900318462E+02 + 29 0.1661587788E+03 -0.1678708301E+04 0.1899692374E+02 + 29 0.1662149356E+03 -0.1678451766E+04 0.1899995261E+02 + 29 0.1661768752E+03 -0.1678532595E+04 0.1900048548E+02 + 29 0.1662072588E+03 -0.1678700908E+04 0.1899888284E+02 + 29 0.1662076551E+03 -0.1678490290E+04 0.1899895448E+02 + 29 0.1662389752E+03 -0.1678255779E+04 0.1900227330E+02 + 29 0.1661481518E+03 -0.1678731752E+04 0.1899632786E+02 + 29 0.1661563882E+03 -0.1678338975E+04 0.1900347867E+02 + 29 0.1662301555E+03 -0.1678275604E+04 0.1899964634E+02 + 29 0.1662370773E+03 -0.1678419785E+04 0.1900012227E+02 + 29 0.1661934097E+03 -0.1678360306E+04 0.1900146703E+02 + 29 0.1662061649E+03 -0.1678462981E+04 0.1899834510E+02 + 29 0.1663134601E+03 -0.1677992045E+04 0.1900201346E+02 + 29 0.1662352544E+03 -0.1678241206E+04 0.1900136247E+02 + 29 0.1662171790E+03 -0.1678190381E+04 0.1900175488E+02 + 29 0.1661777271E+03 -0.1678426025E+04 0.1900069134E+02 + 29 0.1662217801E+03 -0.1678277910E+04 0.1900089842E+02 + 29 0.1662952698E+03 -0.1678260166E+04 0.1900004940E+02 + 29 0.1662241825E+03 -0.1678096096E+04 0.1900293208E+02 + 29 0.1662209057E+03 -0.1678389968E+04 0.1899945722E+02 + 29 0.1662229183E+03 -0.1678535246E+04 0.1899690978E+02 + 29 0.1661878144E+03 -0.1678196708E+04 0.1900360811E+02 + 29 0.1661504556E+03 -0.1678690545E+04 0.1899661948E+02 + 29 0.1662084824E+03 -0.1678269092E+04 0.1899960898E+02 + 29 0.1661569104E+03 -0.1678746904E+04 0.1899673731E+02 + 29 0.1662157439E+03 -0.1678119944E+04 0.1900447923E+02 + 29 0.1662030649E+03 -0.1678332129E+04 0.1900032699E+02 + 29 0.1662847956E+03 -0.1677919459E+04 0.1900284021E+02 + 29 0.1661885970E+03 -0.1678267225E+04 0.1900243445E+02 + 29 0.1661910013E+03 -0.1678683337E+04 0.1899829325E+02 + 29 0.1662584381E+03 -0.1678338007E+04 0.1900100808E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9200000000E+02, Etot,Ep,Ek (eV) = -0.3576776687E+06 -0.3576793124E+06 0.1643676983E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9200000000E+02 0.17661E+03 0.30000E+03 0.32386E+03 0.10000E+03 0.29795E+05 + TOTAL MOMENTUM + 0.10392E+01 -0.95042E+00 0.43259E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.9025462291E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726675E+03 -0.279521E-01 0.100486E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.279464E-01 0.726593E+03 -0.263919E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.100371E-01 -0.263892E+00 0.727616E+03 + Pressure Internal(Hartree/bohr^3) + -0.4629570479E-02 0.1780615283E-06 -0.6398191159E-07 + 0.1780615283E-06 -0.4629049336E-02 0.1681311787E-05 + -0.6398191159E-07 0.1681311787E-05 -0.4635564922E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002343964202320 0.997202376271316 0.989819609039353 1 1 1 + 29 0.160862848956607 0.156950660223919 0.989085200137191 1 1 1 + 29 0.161467867541786 0.991499811844733 0.248109387978953 1 1 1 + 29 0.999292841955864 0.167504687224008 0.257120470156105 1 1 1 + 29 0.978206998224519 0.000722172171884 0.481752626132933 1 1 1 + 29 0.167956352223837 0.151993427211399 0.512277599461874 1 1 1 + 29 0.176467417173103 0.994984522165049 0.752934099444290 1 1 1 + 29 0.993310267853959 0.155085162532164 0.739773498980635 1 1 1 + 29 0.992428224339693 0.322649212305449 0.019409325507227 1 1 1 + 29 0.156607583060633 0.484635986359741 0.016731892813134 1 1 1 + 29 0.164404622659122 0.335640471256951 0.284495562608568 1 1 1 + 29 0.006638606466614 0.508703716144070 0.270501532925904 1 1 1 + 29 0.996916108233324 0.331463460507400 0.502386606532986 1 1 1 + 29 0.170555167359443 0.502975641943484 0.530049450446430 1 1 1 + 29 0.180883756109943 0.321569871656910 0.746337984426141 1 1 1 + 29 0.997516010597694 0.493939540230473 0.770700412568074 1 1 1 + 29 0.993811850715073 0.675715491734826 0.006458183286633 1 1 1 + 29 0.167942806764805 0.833553751338660 0.998440667649298 1 1 1 + 29 0.173788950156247 0.668823705275334 0.277078010882956 1 1 1 + 29 0.005599059981120 0.820878280454487 0.263735185834750 1 1 1 + 29 0.000311370851691 0.662807283489518 0.526882012248636 1 1 1 + 29 0.179804088962500 0.826690656598432 0.524577878484377 1 1 1 + 29 0.165631658358257 0.654456898671771 0.778975308119435 1 1 1 + 29 0.003380034304336 0.844049205115586 0.737423256765885 1 1 1 + 29 0.328870322498682 0.005453024691043 0.011115682196751 1 1 1 + 29 0.502165318644795 0.162799470370115 0.980519550193904 1 1 1 + 29 0.500961300006348 0.009745829607764 0.251919139185561 1 1 1 + 29 0.331497597415051 0.162702575603634 0.264797113223168 1 1 1 + 29 0.345812318788745 0.003062703886205 0.495456646716726 1 1 1 + 29 0.510080899926950 0.177109661056446 0.504461173208183 1 1 1 + 29 0.513746826061819 0.005750702572138 0.727181855505818 1 1 1 + 29 0.342930198428220 0.162977926297611 0.737719693902117 1 1 1 + 29 0.328367761383279 0.317445882481228 0.017562515915992 1 1 1 + 29 0.499775321838901 0.504526166755454 0.015702580668703 1 1 1 + 29 0.502275750845506 0.325411340327021 0.237828830386735 1 1 1 + 29 0.330462470761698 0.497693036549971 0.256109229024772 1 1 1 + 29 0.348776807103895 0.328622450538584 0.509984853067922 1 1 1 + 29 0.502884075993645 0.501952909647041 0.506831175383825 1 1 1 + 29 0.498504223769649 0.336311099454520 0.774679541861239 1 1 1 + 29 0.326702104435762 0.498596210976240 0.808970145843847 1 1 1 + 29 0.330165222221303 0.670621418422328 0.028269983118140 1 1 1 + 29 0.507710181496400 0.829376810562691 0.015066039183008 1 1 1 + 29 0.499959837767978 0.666648005063368 0.277093492159133 1 1 1 + 29 0.336917184948248 0.841001975797183 0.252726811291385 1 1 1 + 29 0.332319699542547 0.657060137744011 0.545952840961274 1 1 1 + 29 0.505353696542839 0.825798587820561 0.507217000415401 1 1 1 + 29 0.503836850788262 0.662314380910021 0.775074848632660 1 1 1 + 29 0.344822942938677 0.836112480006658 0.774177841898406 1 1 1 + 29 0.666054124232920 0.999260878703286 0.985277143495417 1 1 1 + 29 0.838802200075404 0.159657851772322 0.985705777646663 1 1 1 + 29 0.823707199455486 0.009208909938029 0.245242553305138 1 1 1 + 29 0.663573740810023 0.166754878322622 0.228983175818692 1 1 1 + 29 0.672830839867118 0.005365316571319 0.492561567449830 1 1 1 + 29 0.826522143918359 0.179804877776903 0.500185544067554 1 1 1 + 29 0.830233674105092 0.000725096334820 0.743913995029732 1 1 1 + 29 0.677329121817087 0.173804917964466 0.740668601873111 1 1 1 + 29 0.677741761777268 0.344507215679031 0.995688912622082 1 1 1 + 29 0.843000489337291 0.498371897937033 0.026864309416427 1 1 1 + 29 0.825247638285068 0.324919753541067 0.259899532760360 1 1 1 + 29 0.668268798624077 0.500939033120114 0.249879986825251 1 1 1 + 29 0.666477582571417 0.346851552412619 0.502413748948371 1 1 1 + 29 0.831289244284757 0.497374563459128 0.481966080567717 1 1 1 + 29 0.834266703126398 0.336462273452414 0.754030484087325 1 1 1 + 29 0.675144326998142 0.505818091936964 0.758052750737420 1 1 1 + 29 0.667516742775532 0.665935732451085 0.006930163053009 1 1 1 + 29 0.826024200421014 0.844518061769918 0.003972865517553 1 1 1 + 29 0.829844397673175 0.665469175721296 0.244792839823393 1 1 1 + 29 0.669632307401675 0.830736953433350 0.260389014398321 1 1 1 + 29 0.665025025663567 0.664266559330380 0.502554695205927 1 1 1 + 29 0.822665842810584 0.826969114959784 0.501861874398323 1 1 1 + 29 0.840050628448349 0.671405930008094 0.757831292174354 1 1 1 + 29 0.662326818184328 0.817898623344934 0.740295386645611 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002343964202319 -0.002797623728683 -0.010180390960647 1 1 1 + 29 0.160862848956607 0.156950660223919 -0.010914799862809 1 1 1 + 29 0.161467867541786 -0.008500188155268 0.248109387978953 1 1 1 + 29 -0.000707158044137 0.167504687224008 0.257120470156106 1 1 1 + 29 -0.021793001775481 0.000722172171884 0.481752626132932 1 1 1 + 29 0.167956352223837 0.151993427211398 0.512277599461874 1 1 1 + 29 0.176467417173103 -0.005015477834950 0.752934099444290 1 1 1 + 29 -0.006689732146040 0.155085162532164 0.739773498980635 1 1 1 + 29 -0.007571775660306 0.322649212305449 0.019409325507228 1 1 1 + 29 0.156607583060634 0.484635986359741 0.016731892813134 1 1 1 + 29 0.164404622659122 0.335640471256951 0.284495562608568 1 1 1 + 29 0.006638606466614 0.508703716144071 0.270501532925903 1 1 1 + 29 -0.003083891766677 0.331463460507401 0.502386606532985 1 1 1 + 29 0.170555167359443 0.502975641943484 0.530049450446431 1 1 1 + 29 0.180883756109944 0.321569871656911 0.746337984426141 1 1 1 + 29 -0.002483989402306 0.493939540230472 0.770700412568074 1 1 1 + 29 -0.006188149284925 0.675715491734825 0.006458183286633 1 1 1 + 29 0.167942806764807 0.833553751338662 -0.001559332350703 1 1 1 + 29 0.173788950156246 0.668823705275334 0.277078010882956 1 1 1 + 29 0.005599059981119 0.820878280454487 0.263735185834750 1 1 1 + 29 0.000311370851692 0.662807283489519 0.526882012248636 1 1 1 + 29 0.179804088962500 0.826690656598432 0.524577878484376 1 1 1 + 29 0.165631658358256 0.654456898671770 0.778975308119434 1 1 1 + 29 0.003380034304335 0.844049205115586 0.737423256765885 1 1 1 + 29 0.328870322498682 0.005453024691042 0.011115682196752 1 1 1 + 29 0.502165318644795 0.162799470370114 -0.019480449806094 1 1 1 + 29 0.500961300006348 0.009745829607763 0.251919139185562 1 1 1 + 29 0.331497597415051 0.162702575603633 0.264797113223168 1 1 1 + 29 0.345812318788745 0.003062703886206 0.495456646716726 1 1 1 + 29 0.510080899926949 0.177109661056445 0.504461173208184 1 1 1 + 29 0.513746826061820 0.005750702572138 0.727181855505817 1 1 1 + 29 0.342930198428220 0.162977926297611 0.737719693902118 1 1 1 + 29 0.328367761383279 0.317445882481228 0.017562515915991 1 1 1 + 29 0.499775321838902 0.504526166755454 0.015702580668704 1 1 1 + 29 0.502275750845506 0.325411340327021 0.237828830386736 1 1 1 + 29 0.330462470761698 0.497693036549971 0.256109229024771 1 1 1 + 29 0.348776807103895 0.328622450538583 0.509984853067922 1 1 1 + 29 0.502884075993646 0.501952909647041 0.506831175383825 1 1 1 + 29 0.498504223769649 0.336311099454521 0.774679541861239 1 1 1 + 29 0.326702104435762 0.498596210976238 0.808970145843847 1 1 1 + 29 0.330165222221303 0.670621418422328 0.028269983118140 1 1 1 + 29 0.507710181496400 0.829376810562690 0.015066039183008 1 1 1 + 29 0.499959837767978 0.666648005063368 0.277093492159133 1 1 1 + 29 0.336917184948246 0.841001975797182 0.252726811291385 1 1 1 + 29 0.332319699542547 0.657060137744009 0.545952840961273 1 1 1 + 29 0.505353696542839 0.825798587820562 0.507217000415401 1 1 1 + 29 0.503836850788261 0.662314380910022 0.775074848632659 1 1 1 + 29 0.344822942938677 0.836112480006658 0.774177841898405 1 1 1 + 29 0.666054124232919 -0.000739121296714 -0.014722856504583 1 1 1 + 29 0.838802200075404 0.159657851772321 -0.014294222353338 1 1 1 + 29 0.823707199455486 0.009208909938029 0.245242553305138 1 1 1 + 29 0.663573740810022 0.166754878322622 0.228983175818693 1 1 1 + 29 0.672830839867119 0.005365316571319 0.492561567449831 1 1 1 + 29 0.826522143918360 0.179804877776902 0.500185544067555 1 1 1 + 29 0.830233674105093 0.000725096334821 0.743913995029731 1 1 1 + 29 0.677329121817088 0.173804917964467 0.740668601873109 1 1 1 + 29 0.677741761777268 0.344507215679031 -0.004311087377918 1 1 1 + 29 0.843000489337291 0.498371897937033 0.026864309416428 1 1 1 + 29 0.825247638285068 0.324919753541068 0.259899532760360 1 1 1 + 29 0.668268798624076 0.500939033120114 0.249879986825252 1 1 1 + 29 0.666477582571417 0.346851552412619 0.502413748948371 1 1 1 + 29 0.831289244284757 0.497374563459128 0.481966080567718 1 1 1 + 29 0.834266703126398 0.336462273452415 0.754030484087326 1 1 1 + 29 0.675144326998141 0.505818091936964 0.758052750737420 1 1 1 + 29 0.667516742775531 0.665935732451086 0.006930163053010 1 1 1 + 29 0.826024200421014 0.844518061769916 0.003972865517553 1 1 1 + 29 0.829844397673175 0.665469175721296 0.244792839823393 1 1 1 + 29 0.669632307401674 0.830736953433350 0.260389014398321 1 1 1 + 29 0.665025025663567 0.664266559330380 0.502554695205927 1 1 1 + 29 0.822665842810583 0.826969114959784 0.501861874398323 1 1 1 + 29 0.840050628448348 0.671405930008094 0.757831292174354 1 1 1 + 29 0.662326818184328 0.817898623344933 0.740295386645611 1 1 1 + Force (-force, eV/Angstrom) + 29 0.322843883698506 0.195981862950426 -0.668284095352627 + 29 -0.078675870268582 -0.619653248284785 -0.517517001444024 + 29 0.060910918284927 -0.373215084274457 -0.577143998807686 + 29 -0.178369959033035 0.359415946107963 0.130218364306458 + 29 -0.930263041906593 0.251712105225550 -0.354698806919671 + 29 0.340531417134902 -0.313273897126991 0.565113293982697 + 29 0.137396422951886 -0.152185336507786 0.248712830876208 + 29 -0.604593803524925 -0.650548294466062 0.011362291852370 + 29 -0.555602616842424 -0.360752327106338 0.474138090804003 + 29 -0.049609453726188 -0.244686352049195 -0.238812038882976 + 29 -0.392117203724032 0.400356223690679 0.516081642630568 + 29 -0.012262757008111 0.220552330794271 0.200730040653569 + 29 -0.274260870780808 -0.219205905451706 -0.538297136688876 + 29 0.044580140399537 0.590830614721312 0.348904741749843 + 29 0.906492626743949 -0.314290564527576 -0.209408155311773 + 29 -0.072391570746638 0.053987377997732 0.352908105627422 + 29 -0.457068201651751 0.245952373065363 0.076907734057205 + 29 0.197261109279277 0.191450899351028 -0.323959933689680 + 29 0.030490739956194 0.143472159768006 0.245741430145558 + 29 0.386534192971333 -0.508262046264594 -0.129572647161284 + 29 -0.187809653466183 -0.148001378857165 0.466886610697156 + 29 0.149781977373434 -0.289738683561899 0.409566599711943 + 29 0.255724094517460 -0.790722538935879 0.016740770008371 + 29 0.331781653636813 0.469394656127425 -0.360440164883429 + 29 -0.646953394145375 0.094833142563122 0.253073668885766 + 29 -0.121817984053275 0.109756082135960 -0.617350052077173 + 29 -0.421718318873958 0.588303460109591 0.256158487938666 + 29 0.228603795433169 -0.300239304248937 0.287278075870238 + 29 0.490003424938074 0.644071365203884 -0.419929681406683 + 29 -0.230977754249069 0.235561367447914 0.371403925731728 + 29 0.331244672904823 0.555959274824717 -0.701538936717070 + 29 0.298622394348555 0.244120015243704 -0.728045437687092 + 29 0.182182857916649 -0.253715980076846 0.107901782494192 + 29 -0.238186447236770 0.242552736655202 -0.293309003330755 + 29 -0.070727007125169 -0.481735695468553 -0.283078147049141 + 29 -0.168145399561908 0.193535286495975 -0.374853834267190 + 29 0.611569780970283 -0.761352399455266 0.388865054650170 + 29 0.311691006752967 0.321683806672747 -0.302259961339752 + 29 -0.280754147585491 -0.425546664530120 0.581460887979580 + 29 -0.462296434446075 0.237519014222830 1.252277054563352 + 29 -0.321917257549484 0.047818059888242 0.331386158326549 + 29 0.205195151572181 -0.407726965523584 0.013012163913284 + 29 0.461488335255002 0.094840788942368 0.901113246636847 + 29 -0.032864496046158 0.333236347300819 -0.357097245774065 + 29 -0.474433061649805 -0.234065055599715 0.708834615789933 + 29 0.729734931155034 -0.538884123204196 0.060903782763754 + 29 0.522135596360652 0.153839320170472 0.535760348366907 + 29 -0.060446640828917 0.070818816521626 0.448104402399263 + 29 0.261979047780417 0.005115895712575 -0.238386337281515 + 29 0.463208761570349 -0.351243880798021 -0.630915780815380 + 29 -0.434521931002289 0.391028553878180 0.250066699452002 + 29 -0.132867951834987 -0.194937913338520 -0.315894216543256 + 29 0.293574463322959 0.169800297496780 -0.038741102150148 + 29 -0.168135468488239 0.807521472086100 0.142846199698432 + 29 0.232415973150931 0.550625679797945 0.129118520294752 + 29 0.748418573775156 -0.003867444655230 -0.611244267236779 + 29 0.531679207240704 0.710148464255040 -0.229612169299474 + 29 0.125444251172479 -0.079663627645731 0.725159716957226 + 29 -0.421550018894152 -0.365449147052534 0.722740397224251 + 29 0.482173677800883 0.029016692578288 -0.012089915215293 + 29 0.410740742460733 0.552609662142789 -0.271060808477833 + 29 -0.344144888215387 -0.432915668003880 -1.101772749777043 + 29 -0.343327083471283 -0.191288806010722 0.068035498870140 + 29 0.099443330420200 0.067335246978194 0.086482772885524 + 29 -0.343311579871851 -0.012462165149443 -0.136288546252842 + 29 -0.432856134424837 0.659248584717563 0.164265050021742 + 29 -0.317775463533382 -0.485807190423682 -0.571502860525249 + 29 0.384051680390694 -0.360900043610473 0.421224588886311 + 29 -0.436088199978592 0.605856431266479 -0.088135543980765 + 29 -0.941713104935209 -0.230237550381961 0.090026257499058 + 29 0.410083316292063 0.322751973833760 -0.169750847228983 + 29 -0.343842248217380 -1.102335396909622 -0.922303017347060 + Velocity (bohr/fs) + 29 0.001637380042970 -0.001100364179255 -0.002033176563896 + 29 0.003192133518153 -0.007574621510453 0.002168474625319 + 29 0.001404162068782 0.003266857429805 0.003101563860388 + 29 -0.004380859925613 -0.000817101078856 -0.001881071980506 + 29 0.001113194272194 0.000774276965502 0.000814659621661 + 29 0.001389553757698 -0.001164618089119 0.002804426864532 + 29 0.000674758559961 0.002228109742846 0.005369903828708 + 29 -0.004362611842853 -0.002111365827447 0.002592639698903 + 29 -0.000998159886806 0.004369711079544 -0.000163106758508 + 29 0.003458014148467 0.000568909770300 -0.001477854543259 + 29 -0.001828862813190 -0.000560568573419 -0.001124200105624 + 29 0.000400849190925 -0.001550866821869 0.002071532697681 + 29 -0.001425610813628 -0.000550526235658 0.000375708098540 + 29 0.004286882893443 0.000579540292052 -0.000576688213087 + 29 -0.005344035861786 -0.005291143047337 0.003241571190869 + 29 0.003927754296997 0.002530759054529 0.002100129304205 + 29 0.000625793597746 -0.002447681052969 0.003936433897114 + 29 0.002594015955007 0.002803621539374 0.001479980966766 + 29 -0.000716986383476 0.000191301110212 -0.000344326519407 + 29 0.003709315831598 -0.001193462188993 -0.000555015789551 + 29 0.001485551007705 0.002171993163493 0.001203682563113 + 29 -0.001228645358744 -0.001092669336439 0.006319162699479 + 29 0.005517990398107 0.002018120644046 0.003132685246082 + 29 0.001638060080725 -0.004272105265034 0.004442560690120 + 29 -0.002850738840526 -0.003888585997869 -0.002706256496147 + 29 -0.002182609915730 0.001805826812349 0.004433549716554 + 29 -0.002281565031092 0.003946894211444 0.004218315081190 + 29 0.003040926907222 -0.000116213428808 -0.003375682672666 + 29 -0.000320502359868 -0.004865317028092 0.001161470505180 + 29 -0.000370270547898 0.000242180763554 0.003251565977258 + 29 -0.000894089158429 0.005095449497642 0.003586392847395 + 29 -0.000962302548396 0.002872673006671 -0.001010061729851 + 29 0.000058348622900 0.001236678505898 -0.000834134687057 + 29 -0.000460018039069 0.005677588251430 0.000008334835811 + 29 -0.001792356289033 -0.000775004046579 0.005725984522352 + 29 -0.000321880723345 -0.003245177367414 -0.000248368887871 + 29 -0.000034310073824 -0.003456229169937 0.003198144398964 + 29 0.004595642938490 0.005409095530118 0.000449691182903 + 29 -0.001840639583779 0.000017106674215 -0.001338801194001 + 29 -0.003478952048239 0.002098847968633 0.003157427493890 + 29 -0.004063326965955 -0.003387602361790 -0.001241225718162 + 29 -0.000072905375876 0.000555815384770 -0.000729611337618 + 29 0.000554374169226 -0.000395448142905 -0.000255816041514 + 29 0.001947912782865 -0.001689603931502 -0.003622373085900 + 29 -0.002879319387020 0.002123928208442 0.003720651290531 + 29 0.001374855418524 -0.004691503543140 0.002221042998792 + 29 0.003778401352609 0.000846749066582 -0.000497566340338 + 29 -0.002296058602250 0.001076186138566 0.001625669736346 + 29 0.002039334148978 -0.001817927885871 0.002304806281497 + 29 -0.000358933147116 0.002242301241038 -0.004820181767438 + 29 0.003671424835201 -0.000279288854081 0.004143806514551 + 29 0.006435225409660 0.001582264387824 -0.003452622800664 + 29 -0.003008815607861 -0.001901854974045 0.001378702524036 + 29 0.001676357285742 0.000622542780286 -0.001248913934016 + 29 0.003934221515525 0.003692025165975 0.000963236273405 + 29 -0.002013141182173 -0.004243358771727 -0.004090675672798 + 29 -0.002237473271625 0.005120974160500 0.000497931391653 + 29 -0.003050167081499 -0.000626873185516 0.000594689443758 + 29 0.004465691742977 0.001751998384554 0.000461512477124 + 29 0.003946348778195 -0.003823895198525 0.004511969149580 + 29 0.001304415233533 -0.001025818861232 -0.003711441443523 + 29 -0.002456714928985 0.001955989919391 0.003715424312049 + 29 0.000466906992364 -0.001970113950258 -0.001332994942843 + 29 0.003332705146928 -0.003648005921463 0.006291182080483 + 29 -0.003614653059896 0.000597987697091 0.006720359201626 + 29 -0.001819582353837 -0.000477071522294 -0.005084151918677 + 29 0.001536113235316 -0.003805633524185 0.002746639679433 + 29 0.001889053665087 -0.003653249102118 -0.003319122570515 + 29 -0.003758117849469 0.001020217434242 0.003209388361435 + 29 -0.004838642717733 0.003362699585940 0.001726049887561 + 29 0.003101789339363 -0.001642256976000 -0.002407850345548 + 29 -0.000329454936538 -0.005327012062333 -0.003870421454331 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459048E+06 + 29 0.1662196354E+03 -0.1678532991E+04 0.1899791804E+02 + 29 0.1662058539E+03 -0.1678767077E+04 0.1899741139E+02 + 29 0.1661559204E+03 -0.1678714446E+04 0.1899871396E+02 + 29 0.1661649960E+03 -0.1678414821E+04 0.1900269065E+02 + 29 0.1661960467E+03 -0.1678536478E+04 0.1900193924E+02 + 29 0.1661527427E+03 -0.1678468072E+04 0.1900168960E+02 + 29 0.1662567843E+03 -0.1678209456E+04 0.1900364581E+02 + 29 0.1662219655E+03 -0.1678631291E+04 0.1899633662E+02 + 29 0.1661834055E+03 -0.1678716804E+04 0.1899805717E+02 + 29 0.1662342518E+03 -0.1678605277E+04 0.1899976579E+02 + 29 0.1661563174E+03 -0.1678677193E+04 0.1900118880E+02 + 29 0.1662028322E+03 -0.1678560423E+04 0.1899849582E+02 + 29 0.1661665768E+03 -0.1678518945E+04 0.1900026731E+02 + 29 0.1661989820E+03 -0.1678470152E+04 0.1900198700E+02 + 29 0.1661727986E+03 -0.1678923238E+04 0.1899543465E+02 + 29 0.1661412155E+03 -0.1678614066E+04 0.1900012748E+02 + 29 0.1661834705E+03 -0.1678615967E+04 0.1899968069E+02 + 29 0.1661873279E+03 -0.1678318042E+04 0.1900183512E+02 + 29 0.1661986850E+03 -0.1678661309E+04 0.1899790340E+02 + 29 0.1661627987E+03 -0.1678953780E+04 0.1899616296E+02 + 29 0.1661946101E+03 -0.1678551487E+04 0.1900058383E+02 + 29 0.1661916882E+03 -0.1678899996E+04 0.1899581862E+02 + 29 0.1662526143E+03 -0.1678218938E+04 0.1900222883E+02 + 29 0.1661718993E+03 -0.1678576741E+04 0.1899894798E+02 + 29 0.1662293320E+03 -0.1678651228E+04 0.1899689394E+02 + 29 0.1661945378E+03 -0.1678375550E+04 0.1900279314E+02 + 29 0.1661671558E+03 -0.1678583992E+04 0.1899816936E+02 + 29 0.1662251276E+03 -0.1678515720E+04 0.1899926647E+02 + 29 0.1662134217E+03 -0.1678227932E+04 0.1900472561E+02 + 29 0.1662525316E+03 -0.1678252832E+04 0.1900046611E+02 + 29 0.1661929136E+03 -0.1678460544E+04 0.1899997003E+02 + 29 0.1662700273E+03 -0.1678005788E+04 0.1900312178E+02 + 29 0.1661770379E+03 -0.1678430079E+04 0.1900191231E+02 + 29 0.1661991459E+03 -0.1678253594E+04 0.1900389059E+02 + 29 0.1661454597E+03 -0.1678649497E+04 0.1899649351E+02 + 29 0.1661334907E+03 -0.1678802521E+04 0.1899699476E+02 + 29 0.1662219251E+03 -0.1678649883E+04 0.1899917357E+02 + 29 0.1661653884E+03 -0.1678801627E+04 0.1899776829E+02 + 29 0.1661587180E+03 -0.1678702102E+04 0.1899535513E+02 + 29 0.1662954648E+03 -0.1678350184E+04 0.1900220021E+02 + 29 0.1662072316E+03 -0.1678258300E+04 0.1900308862E+02 + 29 0.1661585982E+03 -0.1678719217E+04 0.1899695194E+02 + 29 0.1662157526E+03 -0.1678451370E+04 0.1900001869E+02 + 29 0.1661757037E+03 -0.1678540765E+04 0.1900048154E+02 + 29 0.1662083598E+03 -0.1678695245E+04 0.1899886528E+02 + 29 0.1662088172E+03 -0.1678488671E+04 0.1899889981E+02 + 29 0.1662405185E+03 -0.1678251669E+04 0.1900228529E+02 + 29 0.1661485509E+03 -0.1678720051E+04 0.1899636626E+02 + 29 0.1661552096E+03 -0.1678343281E+04 0.1900346673E+02 + 29 0.1662316429E+03 -0.1678283794E+04 0.1899974750E+02 + 29 0.1662353807E+03 -0.1678407451E+04 0.1900001535E+02 + 29 0.1661909485E+03 -0.1678361242E+04 0.1900133336E+02 + 29 0.1662045897E+03 -0.1678467187E+04 0.1899830523E+02 + 29 0.1663158512E+03 -0.1678001204E+04 0.1900213037E+02 + 29 0.1662382000E+03 -0.1678223626E+04 0.1900131786E+02 + 29 0.1662176539E+03 -0.1678207393E+04 0.1900179725E+02 + 29 0.1661783739E+03 -0.1678420537E+04 0.1900066404E+02 + 29 0.1662236196E+03 -0.1678275346E+04 0.1900096811E+02 + 29 0.1662971568E+03 -0.1678242747E+04 0.1900002510E+02 + 29 0.1662267911E+03 -0.1678084426E+04 0.1900291267E+02 + 29 0.1662212457E+03 -0.1678380028E+04 0.1899939576E+02 + 29 0.1662235221E+03 -0.1678542640E+04 0.1899700836E+02 + 29 0.1661866765E+03 -0.1678191082E+04 0.1900348933E+02 + 29 0.1661499654E+03 -0.1678680261E+04 0.1899659986E+02 + 29 0.1662092288E+03 -0.1678281359E+04 0.1899967317E+02 + 29 0.1661562161E+03 -0.1678760063E+04 0.1899678435E+02 + 29 0.1662153416E+03 -0.1678116484E+04 0.1900437358E+02 + 29 0.1662027883E+03 -0.1678324466E+04 0.1900029580E+02 + 29 0.1662899111E+03 -0.1677904729E+04 0.1900293604E+02 + 29 0.1661890075E+03 -0.1678280126E+04 0.1900243413E+02 + 29 0.1661903683E+03 -0.1678678985E+04 0.1899827391E+02 + 29 0.1662641099E+03 -0.1678322653E+04 0.1900103277E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9300000000E+02, Etot,Ep,Ek (eV) = -0.3576779386E+06 -0.3576792876E+06 0.1349023975E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9300000000E+02 0.14495E+03 0.30000E+03 0.32193E+03 0.10000E+03 0.29940E+05 + TOTAL MOMENTUM + 0.94953E+00 -0.86783E+00 0.39518E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.8387851543E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726646E+03 -0.411852E-02 0.200480E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.411132E-02 0.726578E+03 -0.269945E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.200248E-01 -0.269960E+00 0.727556E+03 + Pressure Internal(Hartree/bohr^3) + -0.4629385711E-02 0.2621571993E-07 -0.1276498631E-06 + 0.2621571993E-07 -0.4628948731E-02 0.1719839348E-05 + -0.1276498631E-06 0.1719839348E-05 -0.4635183325E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002417866011224 0.997149826537318 0.989684763348802 1 1 1 + 29 0.161011871401797 0.156602679339874 0.989241915135358 1 1 1 + 29 0.161532752331983 0.991654368134181 0.248331827828139 1 1 1 + 29 0.999090325692000 0.167464170534124 0.256987866431809 1 1 1 + 29 0.978265275975280 0.000756426373727 0.481813181385945 1 1 1 + 29 0.168018603523224 0.151941447649689 0.512467335250169 1 1 1 + 29 0.176497841425232 0.995089219591111 0.753306140167542 1 1 1 + 29 0.993111578859472 0.154991504722516 0.739954263326746 1 1 1 + 29 0.992385680516904 0.322854977478135 0.019392975846530 1 1 1 + 29 0.156768769036431 0.484664157418191 0.016631289044780 1 1 1 + 29 0.164322298687619 0.335611600321046 0.284411719665924 1 1 1 + 29 0.006657336474756 0.508630040910459 0.270643955652497 1 1 1 + 29 0.996851716738503 0.331439386250783 0.502418461506247 1 1 1 + 29 0.170754247502261 0.502998468735948 0.530005558732131 1 1 1 + 29 0.180628859390452 0.321325966099487 0.746566337628696 1 1 1 + 29 0.997699204351525 0.494056873729185 0.770843235261044 1 1 1 + 29 0.993844151711514 0.675599926341267 0.006732014488598 1 1 1 + 29 0.168062081253571 0.833682815613662 0.998547318871857 1 1 1 + 29 0.173755388582089 0.668831600476345 0.277051411973970 1 1 1 + 29 0.005768886676441 0.820826321900157 0.263697821667113 1 1 1 + 29 0.000381779302880 0.662909341580809 0.526961096842109 1 1 1 + 29 0.179745895460425 0.826641859052624 0.525014461055636 1 1 1 + 29 0.165886524320038 0.654556291266351 0.779193694018570 1 1 1 + 29 0.003453905284758 0.843847220580313 0.737736983828932 1 1 1 + 29 0.328742249819042 0.005271495909823 0.010924219151810 1 1 1 + 29 0.502064652283367 0.162882696070495 0.980835341563890 1 1 1 + 29 0.500858126787343 0.009925296565777 0.252210757746306 1 1 1 + 29 0.331637439617379 0.162699268395432 0.264558587073012 1 1 1 + 29 0.345793987354950 0.002831907194682 0.495542082057238 1 1 1 + 29 0.510065291993751 0.177119279241321 0.504684135529536 1 1 1 + 29 0.513702925364106 0.005983817207189 0.727439424868682 1 1 1 + 29 0.342883352955673 0.163109834237940 0.737656855382418 1 1 1 + 29 0.328369202176724 0.317505175927202 0.017503188905289 1 1 1 + 29 0.499755589942051 0.504788547982572 0.015706236702574 1 1 1 + 29 0.502192878945853 0.325378659745229 0.238231288518274 1 1 1 + 29 0.330448674456459 0.497540744272868 0.256095830107835 1 1 1 + 29 0.348770937534344 0.328467014704356 0.510203905237933 1 1 1 + 29 0.503095650587190 0.502202249750201 0.506865717820711 1 1 1 + 29 0.498420573815380 0.336314868902425 0.774580041297070 1 1 1 + 29 0.326543521867792 0.498692172862992 0.809177306802623 1 1 1 + 29 0.329978478192910 0.670463519960997 0.028179911543353 1 1 1 + 29 0.507705356585168 0.829405511925896 0.015014999217405 1 1 1 + 29 0.499982397895224 0.666628949201779 0.277066198705302 1 1 1 + 29 0.337008016010394 0.840921060165179 0.252477828510844 1 1 1 + 29 0.332189091926337 0.657160561661520 0.546204993434395 1 1 1 + 29 0.505412544382087 0.825584142212906 0.507371319875135 1 1 1 + 29 0.504008943190013 0.662352689886401 0.775034518437154 1 1 1 + 29 0.344716570975416 0.836162040728935 0.774286564598462 1 1 1 + 29 0.666147147080171 0.999176287415297 0.985440444180967 1 1 1 + 29 0.838782268392213 0.159764600323799 0.985376096300583 1 1 1 + 29 0.823881001422005 0.009193187079223 0.245529037403007 1 1 1 + 29 0.663873984782129 0.166829834923876 0.228745604287553 1 1 1 + 29 0.672688842169779 0.005275670824729 0.492658162946091 1 1 1 + 29 0.826601289673035 0.179828190435874 0.500096912417542 1 1 1 + 29 0.830415038623313 0.000892972110971 0.743979844709788 1 1 1 + 29 0.677230256453663 0.173607577711207 0.740389610552645 1 1 1 + 29 0.677633976876379 0.344740440021933 0.995726059174962 1 1 1 + 29 0.842857743216700 0.498343297486317 0.026898198465329 1 1 1 + 29 0.825458292577411 0.325003796374162 0.259924155670186 1 1 1 + 29 0.668448981863125 0.500760973174902 0.250194904899228 1 1 1 + 29 0.666535383271323 0.346799977766974 0.502157650188527 1 1 1 + 29 0.831177382392084 0.497468565820762 0.482236847543401 1 1 1 + 29 0.834290819143082 0.336371976184301 0.753936770450224 1 1 1 + 29 0.675298642994066 0.505647945185522 0.758490767789786 1 1 1 + 29 0.667351016993117 0.665963633167112 0.007400458098751 1 1 1 + 29 0.825942592792155 0.844491265275110 0.003616432227741 1 1 1 + 29 0.829918066096651 0.665295562827501 0.244990458168566 1 1 1 + 29 0.669717487335625 0.830569555380940 0.260153030280525 1 1 1 + 29 0.664853275377321 0.664309777913817 0.502779531869043 1 1 1 + 29 0.822447368486639 0.827127129915920 0.501981353879728 1 1 1 + 29 0.840192033281543 0.671327289845969 0.757665080486523 1 1 1 + 29 0.662313897381929 0.817658556417518 0.740035022620406 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002417866011224 -0.002850173462681 -0.010315236651198 1 1 1 + 29 0.161011871401797 0.156602679339875 -0.010758084864642 1 1 1 + 29 0.161532752331983 -0.008345631865820 0.248331827828139 1 1 1 + 29 -0.000909674308001 0.167464170534125 0.256987866431809 1 1 1 + 29 -0.021734724024720 0.000756426373726 0.481813181385944 1 1 1 + 29 0.168018603523224 0.151941447649688 0.512467335250168 1 1 1 + 29 0.176497841425232 -0.004910780408889 0.753306140167543 1 1 1 + 29 -0.006888421140527 0.154991504722515 0.739954263326747 1 1 1 + 29 -0.007614319483095 0.322854977478134 0.019392975846531 1 1 1 + 29 0.156768769036432 0.484664157418191 0.016631289044780 1 1 1 + 29 0.164322298687619 0.335611600321046 0.284411719665924 1 1 1 + 29 0.006657336474757 0.508630040910460 0.270643955652497 1 1 1 + 29 -0.003148283261498 0.331439386250784 0.502418461506246 1 1 1 + 29 0.170754247502261 0.502998468735948 0.530005558732132 1 1 1 + 29 0.180628859390452 0.321325966099488 0.746566337628696 1 1 1 + 29 -0.002300795648476 0.494056873729184 0.770843235261044 1 1 1 + 29 -0.006155848288485 0.675599926341266 0.006732014488599 1 1 1 + 29 0.168062081253572 0.833682815613664 -0.001452681128144 1 1 1 + 29 0.173755388582088 0.668831600476345 0.277051411973971 1 1 1 + 29 0.005768886676440 0.820826321900157 0.263697821667112 1 1 1 + 29 0.000381779302881 0.662909341580810 0.526961096842109 1 1 1 + 29 0.179745895460425 0.826641859052624 0.525014461055635 1 1 1 + 29 0.165886524320037 0.654556291266351 0.779193694018570 1 1 1 + 29 0.003453905284756 0.843847220580312 0.737736983828932 1 1 1 + 29 0.328742249819042 0.005271495909822 0.010924219151811 1 1 1 + 29 0.502064652283367 0.162882696070494 -0.019164658436108 1 1 1 + 29 0.500858126787343 0.009925296565776 0.252210757746306 1 1 1 + 29 0.331637439617379 0.162699268395431 0.264558587073012 1 1 1 + 29 0.345793987354950 0.002831907194683 0.495542082057237 1 1 1 + 29 0.510065291993750 0.177119279241320 0.504684135529537 1 1 1 + 29 0.513702925364107 0.005983817207189 0.727439424868682 1 1 1 + 29 0.342883352955673 0.163109834237940 0.737656855382420 1 1 1 + 29 0.328369202176724 0.317505175927202 0.017503188905288 1 1 1 + 29 0.499755589942052 0.504788547982573 0.015706236702575 1 1 1 + 29 0.502192878945853 0.325378659745229 0.238231288518274 1 1 1 + 29 0.330448674456459 0.497540744272868 0.256095830107834 1 1 1 + 29 0.348770937534344 0.328467014704356 0.510203905237933 1 1 1 + 29 0.503095650587191 0.502202249750201 0.506865717820711 1 1 1 + 29 0.498420573815380 0.336314868902425 0.774580041297069 1 1 1 + 29 0.326543521867792 0.498692172862991 0.809177306802622 1 1 1 + 29 0.329978478192910 0.670463519960997 0.028179911543352 1 1 1 + 29 0.507705356585168 0.829405511925895 0.015014999217406 1 1 1 + 29 0.499982397895224 0.666628949201780 0.277066198705302 1 1 1 + 29 0.337008016010393 0.840921060165178 0.252477828510844 1 1 1 + 29 0.332189091926337 0.657160561661518 0.546204993434394 1 1 1 + 29 0.505412544382086 0.825584142212907 0.507371319875135 1 1 1 + 29 0.504008943190012 0.662352689886401 0.775034518437153 1 1 1 + 29 0.344716570975416 0.836162040728935 0.774286564598461 1 1 1 + 29 0.666147147080170 -0.000823712584703 -0.014559555819033 1 1 1 + 29 0.838782268392213 0.159764600323799 -0.014623903699418 1 1 1 + 29 0.823881001422006 0.009193187079223 0.245529037403008 1 1 1 + 29 0.663873984782129 0.166829834923876 0.228745604287553 1 1 1 + 29 0.672688842169780 0.005275670824729 0.492658162946091 1 1 1 + 29 0.826601289673035 0.179828190435873 0.500096912417543 1 1 1 + 29 0.830415038623314 0.000892972110971 0.743979844709787 1 1 1 + 29 0.677230256453664 0.173607577711208 0.740389610552643 1 1 1 + 29 0.677633976876380 0.344740440021933 -0.004273940825038 1 1 1 + 29 0.842857743216701 0.498343297486316 0.026898198465329 1 1 1 + 29 0.825458292577412 0.325003796374162 0.259924155670186 1 1 1 + 29 0.668448981863125 0.500760973174902 0.250194904899229 1 1 1 + 29 0.666535383271323 0.346799977766974 0.502157650188527 1 1 1 + 29 0.831177382392084 0.497468565820762 0.482236847543401 1 1 1 + 29 0.834290819143082 0.336371976184302 0.753936770450226 1 1 1 + 29 0.675298642994066 0.505647945185522 0.758490767789786 1 1 1 + 29 0.667351016993117 0.665963633167112 0.007400458098752 1 1 1 + 29 0.825942592792155 0.844491265275108 0.003616432227741 1 1 1 + 29 0.829918066096651 0.665295562827500 0.244990458168566 1 1 1 + 29 0.669717487335623 0.830569555380941 0.260153030280525 1 1 1 + 29 0.664853275377321 0.664309777913817 0.502779531869043 1 1 1 + 29 0.822447368486638 0.827127129915920 0.501981353879728 1 1 1 + 29 0.840192033281542 0.671327289845968 0.757665080486522 1 1 1 + 29 0.662313897381928 0.817658556417517 0.740035022620405 1 1 1 + Force (-force, eV/Angstrom) + 29 0.334142583471446 0.196464026562275 -0.684980796841124 + 29 -0.063601067857839 -0.657138063184233 -0.521306638600018 + 29 0.062374539785526 -0.359011168023765 -0.573440554018477 + 29 -0.196838354926325 0.354032050040849 0.131319546794678 + 29 -0.937167312105685 0.264100712050829 -0.361645774605585 + 29 0.346490364196558 -0.315391745167183 0.578829874261441 + 29 0.145089226168849 -0.140115548467304 0.278633800225147 + 29 -0.636565200595083 -0.664483319623727 0.021771256617355 + 29 -0.569297408964175 -0.343597612693945 0.473720287596111 + 29 -0.033540276226762 -0.242831605027293 -0.257117237253758 + 29 -0.395477063297826 0.406911694106610 0.509990287777391 + 29 -0.009741031168767 0.217339048172998 0.203738454642505 + 29 -0.284781027673650 -0.220865240242878 -0.540553762854768 + 29 0.056438340957156 0.598868479197974 0.339399111116415 + 29 0.899005980380640 -0.333202997944773 -0.202531680431111 + 29 -0.064656693214701 0.062091487936818 0.358556469926036 + 29 -0.458262185554990 0.241812165372321 0.085914585979532 + 29 0.212162353851122 0.205212357325076 -0.330123043829545 + 29 0.023681401891733 0.145150969295592 0.240043848149584 + 29 0.397119317139883 -0.518488683899169 -0.137711874625199 + 29 -0.192206300180846 -0.137614631849293 0.472568389089921 + 29 0.147732589483577 -0.293665090699265 0.429994584262299 + 29 0.286439426948072 -0.792434726722183 0.025550658897315 + 29 0.340043436190125 0.455239038072100 -0.353490067040177 + 29 -0.676828618616376 0.082227134364445 0.234492790491472 + 29 -0.125717736138264 0.114370493143151 -0.610748017717959 + 29 -0.433993775095324 0.600184402609182 0.271540555966916 + 29 0.242717280005362 -0.298070013572768 0.272270978952517 + 29 0.490417779781971 0.630985357801707 -0.422091556992675 + 29 -0.231967679663120 0.238599325483861 0.385921468627913 + 29 0.333246076763660 0.581983109649922 -0.695522535182118 + 29 0.293125318721210 0.260382721305928 -0.740554306355394 + 29 0.182794725465514 -0.247996358573367 0.105387776552757 + 29 -0.238161890677350 0.269165109761577 -0.301476512547889 + 29 -0.077934037017074 -0.489217601297184 -0.265066813621823 + 29 -0.172365157677282 0.186526123224618 -0.381224653449960 + 29 0.619850670474827 -0.781674374050777 0.398734283009736 + 29 0.334037143373301 0.347135708628790 -0.306984768572793 + 29 -0.289835099650581 -0.432806494754031 0.568261872325899 + 29 -0.481202122003432 0.258362045521161 1.268840486784350 + 29 -0.339024455432275 0.034410602787275 0.315459303261804 + 29 0.206713076900519 -0.408983879000495 0.013684920848494 + 29 0.466963717139812 0.095691804500943 0.905092566390215 + 29 -0.027848272085152 0.329400454409170 -0.374399480797757 + 29 -0.494706903597377 -0.228982895315097 0.718882126833141 + 29 0.744331936901227 -0.562061297630234 0.065795064164001 + 29 0.540415046885129 0.161421884311516 0.530670750709754 + 29 -0.075658251797013 0.078736800530860 0.453459103023372 + 29 0.268736583126266 -0.004866321902451 -0.234706009351189 + 29 0.464456785211857 -0.343095121283824 -0.657282072176614 + 29 -0.417921741341696 0.399282464790106 0.272249986467153 + 29 -0.114795983628443 -0.191039475335690 -0.327878417849584 + 29 0.286206089425524 0.166132995373429 -0.031436226089892 + 29 -0.157507610438152 0.814216053276228 0.139621503021134 + 29 0.250999933693876 0.572828270151418 0.139328877049666 + 29 0.737179107745184 -0.023476248644665 -0.629350404745610 + 29 0.530848872168978 0.734436198708973 -0.234317916351811 + 29 0.113220017087156 -0.088956015934667 0.730145223738262 + 29 -0.413918475000212 -0.367358896012995 0.725802249066705 + 29 0.504938045665888 0.010994991868123 0.003271504533840 + 29 0.412228127953647 0.556899550507120 -0.288583424487631 + 29 -0.359473539843579 -0.427482053730318 -1.106226687694302 + 29 -0.339439251650261 -0.198754108729088 0.063499402500017 + 29 0.108088431726802 0.046771397849936 0.108627048065302 + 29 -0.359581252927537 -0.003911329470951 -0.119196536695815 + 29 -0.441832270738040 0.662449711560714 0.153010428403764 + 29 -0.316032593020329 -0.503236645301364 -0.572149599983534 + 29 0.387041792466906 -0.377673667615114 0.405492789592027 + 29 -0.459327741643436 0.620509191310773 -0.073500335141944 + 29 -0.965585896419654 -0.221593577441347 0.097497296620681 + 29 0.424259340749050 0.323725736443853 -0.182621795320177 + 29 -0.348308382214615 -1.124277291569729 -0.952544102692417 + Velocity (bohr/fs) + 29 0.001405795998797 -0.001059210125427 -0.001671835002197 + 29 0.002935998947740 -0.006745231857446 0.002123808865491 + 29 0.001265978805391 0.003085251690155 0.002991660128733 + 29 -0.003951035139472 -0.000844472595558 -0.001754528303308 + 29 0.001273402014316 0.000636607157360 0.000842639588229 + 29 0.001175248461541 -0.000977748177753 0.002405215426657 + 29 0.000577711523852 0.002075819543783 0.004833783756868 + 29 -0.003815494655363 -0.001748520280535 0.002364197502171 + 29 -0.000757547255288 0.004089039056484 -0.000279132914676 + 29 0.003170802443164 0.000586701267438 -0.001282154902316 + 29 -0.001562814374678 -0.000622972181064 -0.001167964908162 + 29 0.000369253281073 -0.001477046729221 0.001837119210074 + 29 -0.001225759400559 -0.000442575980097 0.000491355749942 + 29 0.003902811520620 0.000366183709717 -0.000621369679702 + 29 -0.005130377220552 -0.004745332103162 0.003018183684521 + 29 0.003607375590910 0.002296274889954 0.001821105212288 + 29 0.000697398169333 -0.002303260333164 0.003574142680749 + 29 0.002313801935043 0.002507058078807 0.001441958825550 + 29 -0.000662505364132 0.000135161783566 -0.000381274630234 + 29 0.003281417041688 -0.000949456595463 -0.000470396089322 + 29 0.001409426921237 0.002023631427549 0.000970777368455 + 29 -0.001163382121897 -0.000918225797626 0.005658209560658 + 29 0.004967048033508 0.002061159264038 0.002856348950878 + 29 0.001404380425976 -0.004030100389851 0.004156912631905 + 29 -0.002422841700317 -0.003577082182216 -0.002539478647206 + 29 -0.001960146091701 0.001619114401947 0.004219259173660 + 29 -0.001967071871058 0.003442907495166 0.003781595004525 + 29 0.002713622128377 -0.000024048149085 -0.003160975811533 + 29 -0.000427406088649 -0.004620186094076 0.001176752257216 + 29 -0.000274746797317 0.000156179023193 0.002866811374818 + 29 -0.000908091857480 0.004499214704725 0.003468454139143 + 29 -0.000960429136700 0.002555343404325 -0.000721241937831 + 29 0.000003209639652 0.001198751587990 -0.000791378931108 + 29 -0.000354904111590 0.005117042658961 0.000089260724797 + 29 -0.001617166244459 -0.000574794731297 0.005306745947193 + 29 -0.000247342322714 -0.003017102518089 -0.000123134157941 + 29 -0.000200383101711 -0.002945947846589 0.002813847476007 + 29 0.004110136008863 0.004850171105692 0.000494487426897 + 29 -0.001603362213340 0.000133454738669 -0.001381007011172 + 29 -0.003049005124193 0.001849527482152 0.002538688321048 + 29 -0.003621701181977 -0.003106344811060 -0.001222828405513 + 29 -0.000123151713580 0.000619925688023 -0.000670268582290 + 29 0.000379052014279 -0.000387452449550 -0.000481660621055 + 29 0.001788029814369 -0.001634653442503 -0.003209141971643 + 29 -0.002497635491319 0.002004073164233 0.003203363626198 + 29 0.001053782474062 -0.004135231068309 0.002011847355584 + 29 0.003306252552188 0.000730350282963 -0.000600985759157 + 29 -0.002079093636809 0.000962719988723 0.001361524098625 + 29 0.001790371419730 -0.001660970365731 0.002170709837012 + 29 -0.000455276366661 0.002143972904501 -0.004227092987336 + 29 0.003471383785453 -0.000363655428086 0.003714259645729 + 29 0.005913491780601 0.001498606692574 -0.003066092709408 + 29 -0.002828567642961 -0.001783728714819 0.001269274344384 + 29 0.001576291923728 0.000346167087724 -0.001179834883575 + 29 0.003528113765939 0.003218975459165 0.000843204029819 + 29 -0.002043217901168 -0.003873159305870 -0.003567119689167 + 29 -0.002190102845242 0.004480442614814 0.000518614521336 + 29 -0.002819523384057 -0.000549591695168 0.000343565145793 + 29 0.004194729590246 0.001701292006376 0.000222817268275 + 29 0.003470051883027 -0.003499165385916 0.004123537091459 + 29 0.001078800957988 -0.001089532985531 -0.003314108640015 + 29 -0.002147974013456 0.001905181452958 0.003697659478394 + 29 0.000520308765059 -0.001746438922398 -0.001235936455492 + 29 0.003016413235542 -0.003348636421600 0.005721108529471 + 29 -0.003206015058480 0.000548594525681 0.006175075721689 + 29 -0.001542380020107 -0.000617301118342 -0.004688649184725 + 29 0.001490460529616 -0.003341223232814 0.002666434764710 + 29 0.001620072341669 -0.003236380159852 -0.003145974052568 + 29 -0.003310663110415 0.000763771877344 0.002954421089376 + 29 -0.004158976245815 0.003134327570705 0.001551251279385 + 29 0.002719396989468 -0.001589177109841 -0.002151544443596 + 29 -0.000205993133592 -0.004561339317140 -0.003278822828380 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459048E+06 + 29 0.1662208671E+03 -0.1678530762E+04 0.1899791741E+02 + 29 0.1662078382E+03 -0.1678760853E+04 0.1899738897E+02 + 29 0.1661550027E+03 -0.1678716766E+04 0.1899869878E+02 + 29 0.1661645563E+03 -0.1678414765E+04 0.1900266749E+02 + 29 0.1661958720E+03 -0.1678533195E+04 0.1900193807E+02 + 29 0.1661517629E+03 -0.1678477491E+04 0.1900168854E+02 + 29 0.1662601251E+03 -0.1678197884E+04 0.1900363804E+02 + 29 0.1662247279E+03 -0.1678624848E+04 0.1899646492E+02 + 29 0.1661821103E+03 -0.1678718920E+04 0.1899804854E+02 + 29 0.1662363971E+03 -0.1678592629E+04 0.1899987877E+02 + 29 0.1661553598E+03 -0.1678679745E+04 0.1900112321E+02 + 29 0.1662013253E+03 -0.1678559628E+04 0.1899843076E+02 + 29 0.1661665823E+03 -0.1678518964E+04 0.1900026151E+02 + 29 0.1661974113E+03 -0.1678476141E+04 0.1900193455E+02 + 29 0.1661709806E+03 -0.1678927442E+04 0.1899540692E+02 + 29 0.1661402091E+03 -0.1678622821E+04 0.1900010044E+02 + 29 0.1661823857E+03 -0.1678620796E+04 0.1899966491E+02 + 29 0.1661892021E+03 -0.1678313870E+04 0.1900184246E+02 + 29 0.1661984486E+03 -0.1678652577E+04 0.1899784252E+02 + 29 0.1661626746E+03 -0.1678959155E+04 0.1899616762E+02 + 29 0.1661948354E+03 -0.1678549105E+04 0.1900059178E+02 + 29 0.1661916334E+03 -0.1678898299E+04 0.1899583285E+02 + 29 0.1662548175E+03 -0.1678203757E+04 0.1900225071E+02 + 29 0.1661715716E+03 -0.1678580767E+04 0.1899897783E+02 + 29 0.1662320227E+03 -0.1678632394E+04 0.1899696062E+02 + 29 0.1661930093E+03 -0.1678382140E+04 0.1900274528E+02 + 29 0.1661674457E+03 -0.1678589549E+04 0.1899815012E+02 + 29 0.1662240851E+03 -0.1678508722E+04 0.1899924776E+02 + 29 0.1662106541E+03 -0.1678229647E+04 0.1900460912E+02 + 29 0.1662554491E+03 -0.1678240518E+04 0.1900055235E+02 + 29 0.1661925295E+03 -0.1678465251E+04 0.1899993909E+02 + 29 0.1662729470E+03 -0.1678008469E+04 0.1900323049E+02 + 29 0.1661774702E+03 -0.1678430813E+04 0.1900192488E+02 + 29 0.1661979309E+03 -0.1678254917E+04 0.1900382713E+02 + 29 0.1661443373E+03 -0.1678654636E+04 0.1899651810E+02 + 29 0.1661329702E+03 -0.1678815574E+04 0.1899708233E+02 + 29 0.1662222070E+03 -0.1678650260E+04 0.1899922029E+02 + 29 0.1661646914E+03 -0.1678793649E+04 0.1899760422E+02 + 29 0.1661575408E+03 -0.1678703379E+04 0.1899531355E+02 + 29 0.1662988943E+03 -0.1678337779E+04 0.1900218973E+02 + 29 0.1662088313E+03 -0.1678259803E+04 0.1900315000E+02 + 29 0.1661582860E+03 -0.1678721981E+04 0.1899692145E+02 + 29 0.1662163705E+03 -0.1678452774E+04 0.1900007874E+02 + 29 0.1661747080E+03 -0.1678552603E+04 0.1900050531E+02 + 29 0.1662094035E+03 -0.1678691252E+04 0.1899886532E+02 + 29 0.1662098302E+03 -0.1678495618E+04 0.1899890041E+02 + 29 0.1662419158E+03 -0.1678252515E+04 0.1900231366E+02 + 29 0.1661490875E+03 -0.1678715849E+04 0.1899643596E+02 + 29 0.1661542886E+03 -0.1678350057E+04 0.1900347713E+02 + 29 0.1662328289E+03 -0.1678286637E+04 0.1899980699E+02 + 29 0.1662339845E+03 -0.1678406243E+04 0.1900000029E+02 + 29 0.1661888993E+03 -0.1678363834E+04 0.1900123349E+02 + 29 0.1662031409E+03 -0.1678471379E+04 0.1899827472E+02 + 29 0.1663174535E+03 -0.1677998126E+04 0.1900214363E+02 + 29 0.1662411605E+03 -0.1678223518E+04 0.1900138454E+02 + 29 0.1662175167E+03 -0.1678198393E+04 0.1900168950E+02 + 29 0.1661792245E+03 -0.1678420344E+04 0.1900067237E+02 + 29 0.1662253138E+03 -0.1678277876E+04 0.1900104388E+02 + 29 0.1662986714E+03 -0.1678230080E+04 0.1900003645E+02 + 29 0.1662292447E+03 -0.1678076249E+04 0.1900290114E+02 + 29 0.1662217190E+03 -0.1678378417E+04 0.1899939708E+02 + 29 0.1662236153E+03 -0.1678536317E+04 0.1899700882E+02 + 29 0.1661856471E+03 -0.1678184970E+04 0.1900337496E+02 + 29 0.1661495720E+03 -0.1678666783E+04 0.1899657791E+02 + 29 0.1662093265E+03 -0.1678268330E+04 0.1899957718E+02 + 29 0.1661553250E+03 -0.1678759831E+04 0.1899673413E+02 + 29 0.1662152470E+03 -0.1678130931E+04 0.1900439010E+02 + 29 0.1662028489E+03 -0.1678334984E+04 0.1900038074E+02 + 29 0.1662944707E+03 -0.1677898656E+04 0.1900305470E+02 + 29 0.1661892755E+03 -0.1678291638E+04 0.1900240113E+02 + 29 0.1661897433E+03 -0.1678673819E+04 0.1899823949E+02 + 29 0.1662693491E+03 -0.1678321275E+04 0.1900111982E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9400000000E+02, Etot,Ep,Ek (eV) = -0.3576781457E+06 -0.3576792675E+06 0.1121733631E+01, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9400000000E+02 0.12053E+03 0.30000E+03 0.31979E+03 0.10000E+03 0.30060E+05 + TOTAL MOMENTUM + 0.87323E+00 -0.79748E+00 0.36332E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.7649808595E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726569E+03 0.182320E-01 0.237949E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.182325E-01 0.726512E+03 -0.281684E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.237841E-01 -0.281669E+00 0.727458E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628891419E-02 -0.1161556635E-06 -0.1515603122E-06 + -0.1161556635E-06 -0.4628530105E-02 0.1794531538E-05 + -0.1515603122E-06 0.1794531538E-05 -0.4634558702E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002481135723599 0.997099023107426 0.989574913346547 1 1 1 + 29 0.161149331093761 0.156292489539080 0.989396048325587 1 1 1 + 29 0.161591396303279 0.991800857421924 0.248547257952294 1 1 1 + 29 0.998907316957091 0.167422287223786 0.256863671178836 1 1 1 + 29 0.978331251310781 0.000784289557556 0.481875957847819 1 1 1 + 29 0.168071027908993 0.151898022753650 0.512629635311346 1 1 1 + 29 0.176523787776416 0.995187071699240 0.753641589156917 1 1 1 + 29 0.992937968312092 0.154914549450981 0.740119531301387 1 1 1 + 29 0.992354306139942 0.323048203132305 0.019368470625106 1 1 1 + 29 0.156916976311987 0.484693234143530 0.016544232080050 1 1 1 + 29 0.164252129960725 0.335579684313564 0.284324615127506 1 1 1 + 29 0.006674636612058 0.508559592283267 0.270770420200836 1 1 1 + 29 0.996796503908200 0.331420275848656 0.502458523101001 1 1 1 + 29 0.170935986905103 0.503011372573371 0.529958504579126 1 1 1 + 29 0.180383155988243 0.321106842580055 0.746779736481058 1 1 1 + 29 0.997868002777254 0.494163600848230 0.770966955977567 1 1 1 + 29 0.993879899825974 0.675490749507593 0.006981307469526 1 1 1 + 29 0.168168577596165 0.833798379272515 0.998651717850636 1 1 1 + 29 0.173724305735056 0.668836893780271 0.277022206177544 1 1 1 + 29 0.005919246528775 0.820785636567535 0.263666336996905 1 1 1 + 29 0.000448896662750 0.663004740732009 0.527024098662919 1 1 1 + 29 0.179690571143679 0.826601060078278 0.525406034077885 1 1 1 + 29 0.166116321521055 0.654658017718980 0.779393373469493 1 1 1 + 29 0.003517067700115 0.843655965270075 0.738031677223085 1 1 1 + 29 0.328633912036469 0.005103988411883 0.010743995106740 1 1 1 + 29 0.501974056028057 0.162957456582788 0.981137095911797 1 1 1 + 29 0.500769361601878 0.010081773698615 0.252472626825389 1 1 1 + 29 0.331762380979556 0.162700229088779 0.264334461606752 1 1 1 + 29 0.345770614342699 0.002611886018133 0.495628880345322 1 1 1 + 29 0.510054091317317 0.177124900333141 0.504880769875669 1 1 1 + 29 0.513658218367916 0.006189716572846 0.727689510739397 1 1 1 + 29 0.342836483887935 0.163227265705650 0.737614130377351 1 1 1 + 29 0.328368074566098 0.317562851500276 0.017446686892455 1 1 1 + 29 0.499740691823638 0.505025465748042 0.015715645184559 1 1 1 + 29 0.502117954725653 0.325355254331768 0.238605544520840 1 1 1 + 29 0.330438336162715 0.497398640675593 0.256091206673256 1 1 1 + 29 0.348757254583526 0.328334997630713 0.510396697751571 1 1 1 + 29 0.503285125370287 0.502426168462407 0.506903550315173 1 1 1 + 29 0.498347774587723 0.336324121393366 0.774477412783354 1 1 1 + 29 0.326404595642428 0.498776679905297 0.809341717258923 1 1 1 + 29 0.329811832212242 0.670318314669210 0.028091005621272 1 1 1 + 29 0.507698164882386 0.829437300242402 0.014967936299114 1 1 1 + 29 0.499996824031623 0.666610199121415 0.277022994604523 1 1 1 + 29 0.337091653199644 0.840842473351831 0.252257109905163 1 1 1 + 29 0.332075991024213 0.657255686575370 0.546421696608389 1 1 1 + 29 0.505456520099877 0.825395089776059 0.507511461520624 1 1 1 + 29 0.504159460678109 0.662385645346303 0.774986886228169 1 1 1 + 29 0.344620073932585 0.836206418078421 0.774377119388199 1 1 1 + 29 0.666228820968087 0.999098808365866 0.985594856276135 1 1 1 + 29 0.838757776167617 0.159867051418035 0.985087085344052 1 1 1 + 29 0.824045922140146 0.009173426006978 0.245786185503340 1 1 1 + 29 0.664150753878999 0.166901105911829 0.228534411629192 1 1 1 + 29 0.672554840414167 0.005191268002699 0.492747342938830 1 1 1 + 29 0.826675951697969 0.179838655270992 0.500012859254846 1 1 1 + 29 0.830577932257012 0.001039190101679 0.744037409358289 1 1 1 + 29 0.677129753410825 0.173426991754261 0.740146505600142 1 1 1 + 29 0.677528060970537 0.344944397980024 0.995764818880434 1 1 1 + 29 0.842725372384186 0.498318271145540 0.026914594828124 1 1 1 + 29 0.825656941939185 0.325085758290587 0.259932145084996 1 1 1 + 29 0.668607391347432 0.500597599626487 0.250483522320131 1 1 1 + 29 0.666582847324406 0.346745240474587 0.501928684268759 1 1 1 + 29 0.831079654228057 0.497560462863053 0.482507283106628 1 1 1 + 29 0.834317472615641 0.336291863461197 0.753849588049831 1 1 1 + 29 0.675438655615297 0.505491346411612 0.758890112446800 1 1 1 + 29 0.667203913628775 0.665989261943073 0.007833969008661 1 1 1 + 29 0.825873701618961 0.844457828184417 0.003286618214992 1 1 1 + 29 0.829989830394871 0.665143153542991 0.245183108660459 1 1 1 + 29 0.669790387085982 0.830421161390730 0.259928558492485 1 1 1 + 29 0.664701985410436 0.664341084901953 0.502987114741562 1 1 1 + 29 0.822260027813889 0.827274949150115 0.502088921030334 1 1 1 + 29 0.840315975498937 0.671250864947498 0.757516384508503 1 1 1 + 29 0.662306718261201 0.817453547492007 0.739815486522378 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002481135723599 -0.002900976892573 -0.010425086653453 1 1 1 + 29 0.161149331093761 0.156292489539081 -0.010603951674413 1 1 1 + 29 0.161591396303280 -0.008199142578077 0.248547257952294 1 1 1 + 29 -0.001092683042910 0.167422287223787 0.256863671178836 1 1 1 + 29 -0.021668748689220 0.000784289557555 0.481875957847819 1 1 1 + 29 0.168071027908993 0.151898022753649 0.512629635311346 1 1 1 + 29 0.176523787776416 -0.004812928300760 0.753641589156918 1 1 1 + 29 -0.007062031687908 0.154914549450980 0.740119531301388 1 1 1 + 29 -0.007645693860058 0.323048203132305 0.019368470625106 1 1 1 + 29 0.156916976311987 0.484693234143530 0.016544232080050 1 1 1 + 29 0.164252129960725 0.335579684313564 0.284324615127506 1 1 1 + 29 0.006674636612059 0.508559592283268 0.270770420200836 1 1 1 + 29 -0.003203496091801 0.331420275848657 0.502458523101001 1 1 1 + 29 0.170935986905103 0.503011372573371 0.529958504579128 1 1 1 + 29 0.180383155988244 0.321106842580057 0.746779736481058 1 1 1 + 29 -0.002131997222746 0.494163600848230 0.770966955977567 1 1 1 + 29 -0.006120100174025 0.675490749507593 0.006981307469526 1 1 1 + 29 0.168168577596166 0.833798379272516 -0.001348282149365 1 1 1 + 29 0.173724305735055 0.668836893780271 0.277022206177545 1 1 1 + 29 0.005919246528774 0.820785636567536 0.263666336996905 1 1 1 + 29 0.000448896662752 0.663004740732010 0.527024098662919 1 1 1 + 29 0.179690571143680 0.826601060078278 0.525406034077884 1 1 1 + 29 0.166116321521055 0.654658017718979 0.779393373469493 1 1 1 + 29 0.003517067700113 0.843655965270075 0.738031677223086 1 1 1 + 29 0.328633912036469 0.005103988411882 0.010743995106740 1 1 1 + 29 0.501974056028057 0.162957456582788 -0.018862904088201 1 1 1 + 29 0.500769361601878 0.010081773698614 0.252472626825389 1 1 1 + 29 0.331762380979556 0.162700229088778 0.264334461606752 1 1 1 + 29 0.345770614342699 0.002611886018135 0.495628880345322 1 1 1 + 29 0.510054091317316 0.177124900333141 0.504880769875670 1 1 1 + 29 0.513658218367916 0.006189716572847 0.727689510739396 1 1 1 + 29 0.342836483887934 0.163227265705651 0.737614130377352 1 1 1 + 29 0.328368074566098 0.317562851500276 0.017446686892454 1 1 1 + 29 0.499740691823638 0.505025465748043 0.015715645184560 1 1 1 + 29 0.502117954725653 0.325355254331768 0.238605544520840 1 1 1 + 29 0.330438336162714 0.497398640675593 0.256091206673255 1 1 1 + 29 0.348757254583526 0.328334997630712 0.510396697751571 1 1 1 + 29 0.503285125370288 0.502426168462407 0.506903550315173 1 1 1 + 29 0.498347774587723 0.336324121393366 0.774477412783354 1 1 1 + 29 0.326404595642428 0.498776679905296 0.809341717258922 1 1 1 + 29 0.329811832212242 0.670318314669211 0.028091005621271 1 1 1 + 29 0.507698164882386 0.829437300242401 0.014967936299114 1 1 1 + 29 0.499996824031623 0.666610199121415 0.277022994604523 1 1 1 + 29 0.337091653199643 0.840842473351831 0.252257109905163 1 1 1 + 29 0.332075991024213 0.657255686575368 0.546421696608388 1 1 1 + 29 0.505456520099876 0.825395089776060 0.507511461520623 1 1 1 + 29 0.504159460678108 0.662385645346304 0.774986886228169 1 1 1 + 29 0.344620073932585 0.836206418078421 0.774377119388198 1 1 1 + 29 0.666228820968085 -0.000901191634134 -0.014405143723864 1 1 1 + 29 0.838757776167617 0.159867051418035 -0.014912914655948 1 1 1 + 29 0.824045922140146 0.009173426006979 0.245786185503340 1 1 1 + 29 0.664150753878999 0.166901105911829 0.228534411629193 1 1 1 + 29 0.672554840414169 0.005191268002699 0.492747342938831 1 1 1 + 29 0.826675951697969 0.179838655270991 0.500012859254846 1 1 1 + 29 0.830577932257013 0.001039190101679 0.744037409358288 1 1 1 + 29 0.677129753410826 0.173426991754263 0.740146505600141 1 1 1 + 29 0.677528060970538 0.344944397980025 -0.004235181119566 1 1 1 + 29 0.842725372384187 0.498318271145540 0.026914594828124 1 1 1 + 29 0.825656941939186 0.325085758290587 0.259932145084996 1 1 1 + 29 0.668607391347432 0.500597599626487 0.250483522320132 1 1 1 + 29 0.666582847324406 0.346745240474587 0.501928684268759 1 1 1 + 29 0.831079654228058 0.497560462863053 0.482507283106629 1 1 1 + 29 0.834317472615641 0.336291863461198 0.753849588049832 1 1 1 + 29 0.675438655615296 0.505491346411612 0.758890112446800 1 1 1 + 29 0.667203913628774 0.665989261943073 0.007833969008662 1 1 1 + 29 0.825873701618961 0.844457828184415 0.003286618214992 1 1 1 + 29 0.829989830394871 0.665143153542990 0.245183108660460 1 1 1 + 29 0.669790387085981 0.830421161390730 0.259928558492485 1 1 1 + 29 0.664701985410437 0.664341084901953 0.502987114741562 1 1 1 + 29 0.822260027813888 0.827274949150115 0.502088921030334 1 1 1 + 29 0.840315975498936 0.671250864947497 0.757516384508503 1 1 1 + 29 0.662306718261201 0.817453547492006 0.739815486522377 1 1 1 + Force (-force, eV/Angstrom) + 29 0.344872487977744 0.196098980274641 -0.700095082222997 + 29 -0.050285310625154 -0.689542534078563 -0.524587972609162 + 29 0.063557479357751 -0.346052287535273 -0.571512196184211 + 29 -0.214140892557039 0.348212540529405 0.132193919917502 + 29 -0.942912872272253 0.273680938943902 -0.367243962010805 + 29 0.351122842975727 -0.317652109166128 0.589946823057548 + 29 0.152242456031111 -0.130815078567278 0.304336333296955 + 29 -0.664653051500677 -0.676605502078805 0.032025769278630 + 29 -0.579372387594164 -0.327103328641630 0.471748885404418 + 29 -0.017782644560585 -0.240438864149543 -0.274140835240652 + 29 -0.397266478148325 0.412380908398788 0.503797744741695 + 29 -0.007644225106660 0.214546469653993 0.206562844394395 + 29 -0.294477186275122 -0.222079139499309 -0.541509591159696 + 29 0.068327692562903 0.605621459567877 0.332338953562292 + 29 0.891367207414918 -0.352198291260271 -0.198563283415208 + 29 -0.058022396153954 0.067070975825064 0.364301792675981 + 29 -0.460851549849966 0.236390392692059 0.094948803539644 + 29 0.223817204993030 0.215914754708565 -0.336980645810274 + 29 0.017564403817761 0.146269456017840 0.234336743558927 + 29 0.405837719946361 -0.526940735542265 -0.144625901454085 + 29 -0.197070944221130 -0.127973846160487 0.476672910616338 + 29 0.145469905388835 -0.297845851682955 0.449028936748859 + 29 0.314285116631329 -0.792275402242928 0.032618382659038 + 29 0.345462310806702 0.441995584128436 -0.346441541401949 + 29 -0.705148648883219 0.068138688823026 0.216729527554239 + 29 -0.129401795477844 0.116530362981838 -0.604628240427539 + 29 -0.445120158023270 0.609016242213918 0.283775665041753 + 29 0.253578288336319 -0.293116751437486 0.258610138280316 + 29 0.490221616227522 0.616942479862824 -0.421900382346712 + 29 -0.230995503660186 0.241426340868226 0.398201037773385 + 29 0.336911284545104 0.605608485542309 -0.689608761625125 + 29 0.290113122152413 0.272151471869337 -0.750420789104055 + 29 0.183035210053535 -0.244308168856100 0.103514026864553 + 29 -0.239193043015787 0.291877354556608 -0.308899318079823 + 29 -0.084126069903574 -0.496312256517095 -0.248959006272665 + 29 -0.176381559757235 0.179647289402676 -0.386304225078402 + 29 0.626453027442673 -0.798934666205397 0.409459992589527 + 29 0.354137113085802 0.369525094224576 -0.312140487719624 + 29 -0.296487272787951 -0.438619696670468 0.556162081497657 + 29 -0.497589404102770 0.277512507130837 1.283105794455100 + 29 -0.356084582894012 0.019682263307978 0.300586608980889 + 29 0.209017353795625 -0.410226864995880 0.014951399985871 + 29 0.471621044020908 0.095384041816510 0.906075822268966 + 29 -0.021233695278084 0.324153015692653 -0.391199223767514 + 29 -0.510808396584252 -0.225058824154379 0.728578580538669 + 29 0.755506955650850 -0.580716326430685 0.071227883518708 + 29 0.554372917747307 0.168099511513431 0.524117748547394 + 29 -0.090396400836349 0.086884582300210 0.459101306863459 + 29 0.273590840973982 -0.012906232760344 -0.231218240633323 + 29 0.467404063765790 -0.337059014952061 -0.681691240461936 + 29 -0.399654647907337 0.407213882891329 0.291900735252183 + 29 -0.095745174113752 -0.187398029009758 -0.339639514491684 + 29 0.279157111252430 0.161197878900819 -0.023453337648852 + 29 -0.147372558943759 0.820357602298944 0.135640862198032 + 29 0.269192459353039 0.590491895269522 0.147241319749091 + 29 0.725237995510738 -0.041348381748224 -0.645869518337714 + 29 0.530594630593789 0.758160516210344 -0.237938951428022 + 29 0.098946070858642 -0.097953576005445 0.734366995477616 + 29 -0.406399087499183 -0.369178620215670 0.726962043181238 + 29 0.521521291538187 -0.005470558754847 0.016143996615961 + 29 0.415241569412964 0.561011937524831 -0.304386680566660 + 29 -0.372146058852817 -0.424188945153226 -1.106871137603085 + 29 -0.334815168958755 -0.204412686268606 0.060518235021781 + 29 0.117372696220795 0.027558528610115 0.128959522788456 + 29 -0.374813866692431 0.000233357167686 -0.101667206701664 + 29 -0.451950697432061 0.666439871814844 0.141528894920674 + 29 -0.314414071674056 -0.517512064547083 -0.572047037475112 + 29 0.390367650744751 -0.392965057948203 0.388761716833745 + 29 -0.480287303714503 0.631441279118216 -0.058614943243904 + 29 -0.985028607591414 -0.213784681930558 0.102994305300830 + 29 0.436033026918742 0.323906256606894 -0.191361205732692 + 29 -0.351362384962566 -1.143123719121380 -0.978507964041515 + Velocity (bohr/fs) + 29 0.001199133205955 -0.001027992909928 -0.001346538582727 + 29 0.002715325167303 -0.006016801891378 0.002096845630451 + 29 0.001146725123612 0.002933961355413 0.002908472089062 + 29 -0.003576380330133 -0.000873182023525 -0.001649567655205 + 29 0.001429756749447 0.000511312143501 0.000875165323530 + 29 0.000984584517185 -0.000811873957823 0.002050662228414 + 29 0.000490265082740 0.001946015471244 0.004364384376880 + 29 -0.003329174966102 -0.001423107057205 0.002166466882048 + 29 -0.000538403649222 0.003852210178192 -0.000386842864305 + 29 0.002922612133538 0.000606011534022 -0.001105790030433 + 29 -0.001327852070152 -0.000685629138393 -0.001213528592410 + 29 0.000341921299753 -0.001417606983495 0.001632732858871 + 29 -0.001047325400772 -0.000345958981837 0.000600788800438 + 29 0.003571447261968 0.000170859947689 -0.000663838991497 + 29 -0.004963884873170 -0.004268949632479 0.002830439332897 + 29 0.003333865101302 0.002093635198065 0.001574972339813 + 29 0.000767807944130 -0.002183685836406 0.003261513028289 + 29 0.002067505907795 0.002247249505819 0.001417730713977 + 29 -0.000614851250617 0.000084155533721 -0.000415898176142 + 29 0.002906696968328 -0.000729078918478 -0.000393653285760 + 29 0.001349564031591 0.001897293063179 0.000761927375064 + 29 -0.001110097961366 -0.000762861895705 0.005081678677754 + 29 0.004484475982996 0.002113428486874 0.002618397024189 + 29 0.001196937894780 -0.003829207427498 0.003918644518178 + 29 -0.002037514153060 -0.003309822543224 -0.002397173146088 + 29 -0.001767222629458 0.001456979425439 0.004046943126101 + 29 -0.001687673643938 0.002999251753328 0.003400706890101 + 29 0.002426834795943 0.000059287752342 -0.002979606501908 + 29 -0.000528022261636 -0.004420076501417 0.001198229469388 + 29 -0.000188884064760 0.000077511952327 0.002528061324169 + 29 -0.000927261726488 0.003973499124624 0.003379953047436 + 29 -0.000963417946531 0.002276308211133 -0.000457889287233 + 29 -0.000047419536039 0.001170034282221 -0.000756434600351 + 29 -0.000260606943135 0.004627859484388 0.000166117125372 + 29 -0.001464666719497 -0.000392825715595 0.004950316397788 + 29 -0.000179412075303 -0.002824636886119 -0.000007541218271 + 29 -0.000355854226174 -0.002491159618251 0.002476046721387 + 29 0.003684506482694 0.004361044759192 0.000539926843029 + 29 -0.001393557657894 0.000242697206714 -0.001424653674088 + 29 -0.002668784255241 0.001626852168914 0.001982942880182 + 29 -0.003234436943032 -0.002863724880870 -0.001209210699490 + 29 -0.000170479262605 0.000682816624051 -0.000620253323248 + 29 0.000219304566958 -0.000382570693093 -0.000692263963278 + 29 0.001650847338474 -0.001593047252006 -0.002845384043209 + 29 -0.002158121578348 0.001905257241239 0.002746185906678 + 29 0.000762439094480 -0.003644987406222 0.001831022433870 + 29 0.002889351226960 0.000626183896898 -0.000697837890810 + 29 -0.001888857885081 0.000862414549203 0.001126268649943 + 29 0.001571569816049 -0.001524811330201 0.002060115372057 + 29 -0.000546932643997 0.002065027943226 -0.003702440222157 + 29 0.003304500729577 -0.000445426077900 0.003337575768726 + 29 0.005466431262909 0.001430072111491 -0.002727355229438 + 29 -0.002678705765050 -0.001685204327197 0.001174652523986 + 29 0.001491375459420 0.000093236872766 -0.001122756077557 + 29 0.003172467644392 0.002799664004774 0.000735866568293 + 29 -0.002080093029249 -0.003552435396429 -0.003104374444389 + 29 -0.002159943704587 0.003914242352758 0.000541889475355 + 29 -0.002621758199496 -0.000479612882714 0.000114259998222 + 29 0.003969992956991 0.001665747255768 0.000004850164993 + 29 0.003049372440344 -0.003218235149150 0.003788909534166 + 29 0.000878021437852 -0.001155747284830 -0.002965669727897 + 29 -0.001874321107524 0.001869075756134 0.003704708788752 + 29 0.000571260188537 -0.001550334887073 -0.001153516593940 + 29 0.002742541468682 -0.003089297879964 0.005227833006751 + 29 -0.002846805247106 0.000504937816674 0.005708378400370 + 29 -0.001295150701195 -0.000750580555788 -0.004351756954695 + 29 0.001457280646361 -0.002931701084963 0.002609324009107 + 29 0.001382611976716 -0.002869735538467 -0.003002076062447 + 29 -0.002914772343698 0.000529906552446 0.002734774204720 + 29 -0.003555590714225 0.002941953804031 0.001398766463550 + 29 0.002382026377957 -0.001550416546291 -0.001926846768819 + 29 -0.000093073176969 -0.003881944582484 -0.002748985212878 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459051E+06 + 29 0.1662218596E+03 -0.1678531015E+04 0.1899792209E+02 + 29 0.1662097137E+03 -0.1678753777E+04 0.1899736422E+02 + 29 0.1661540528E+03 -0.1678712206E+04 0.1899865038E+02 + 29 0.1661641145E+03 -0.1678409837E+04 0.1900262478E+02 + 29 0.1661960084E+03 -0.1678539674E+04 0.1900199557E+02 + 29 0.1661506851E+03 -0.1678473333E+04 0.1900160179E+02 + 29 0.1662631787E+03 -0.1678190236E+04 0.1900365183E+02 + 29 0.1662270779E+03 -0.1678614101E+04 0.1899655057E+02 + 29 0.1661810022E+03 -0.1678724008E+04 0.1899806346E+02 + 29 0.1662381802E+03 -0.1678574114E+04 0.1899994160E+02 + 29 0.1661547486E+03 -0.1678692214E+04 0.1900113660E+02 + 29 0.1661999613E+03 -0.1678560454E+04 0.1899838695E+02 + 29 0.1661666909E+03 -0.1678524812E+04 0.1900028817E+02 + 29 0.1661958540E+03 -0.1678479038E+04 0.1900186276E+02 + 29 0.1661694374E+03 -0.1678934391E+04 0.1899540941E+02 + 29 0.1661392821E+03 -0.1678627120E+04 0.1900004123E+02 + 29 0.1661814264E+03 -0.1678625867E+04 0.1899965462E+02 + 29 0.1661907965E+03 -0.1678306156E+04 0.1900181655E+02 + 29 0.1661983325E+03 -0.1678652001E+04 0.1899784175E+02 + 29 0.1661625784E+03 -0.1678962288E+04 0.1899616965E+02 + 29 0.1661951283E+03 -0.1678550128E+04 0.1900061696E+02 + 29 0.1661914393E+03 -0.1678890828E+04 0.1899580892E+02 + 29 0.1662568688E+03 -0.1678197065E+04 0.1900230434E+02 + 29 0.1661711369E+03 -0.1678578069E+04 0.1899896334E+02 + 29 0.1662347740E+03 -0.1678623589E+04 0.1899708956E+02 + 29 0.1661912250E+03 -0.1678373069E+04 0.1900261367E+02 + 29 0.1661675980E+03 -0.1678589087E+04 0.1899809447E+02 + 29 0.1662232074E+03 -0.1678510262E+04 0.1899928080E+02 + 29 0.1662081807E+03 -0.1678237442E+04 0.1900454738E+02 + 29 0.1662580009E+03 -0.1678230803E+04 0.1900063126E+02 + 29 0.1661921364E+03 -0.1678464930E+04 0.1899988880E+02 + 29 0.1662752399E+03 -0.1678005043E+04 0.1900326839E+02 + 29 0.1661776374E+03 -0.1678424101E+04 0.1900188647E+02 + 29 0.1661967671E+03 -0.1678257379E+04 0.1900376080E+02 + 29 0.1661435165E+03 -0.1678663490E+04 0.1899655784E+02 + 29 0.1661322543E+03 -0.1678812465E+04 0.1899706020E+02 + 29 0.1662223058E+03 -0.1678648345E+04 0.1899925696E+02 + 29 0.1661643394E+03 -0.1678799041E+04 0.1899754387E+02 + 29 0.1661565312E+03 -0.1678712210E+04 0.1899532253E+02 + 29 0.1663020925E+03 -0.1678337513E+04 0.1900224760E+02 + 29 0.1662103970E+03 -0.1678261595E+04 0.1900319379E+02 + 29 0.1661579011E+03 -0.1678717781E+04 0.1899684856E+02 + 29 0.1662167311E+03 -0.1678450478E+04 0.1900010216E+02 + 29 0.1661735996E+03 -0.1678551202E+04 0.1900043934E+02 + 29 0.1662104582E+03 -0.1678694220E+04 0.1899889882E+02 + 29 0.1662105276E+03 -0.1678494343E+04 0.1899883304E+02 + 29 0.1662429243E+03 -0.1678251133E+04 0.1900230149E+02 + 29 0.1661495976E+03 -0.1678710045E+04 0.1899648747E+02 + 29 0.1661534252E+03 -0.1678356517E+04 0.1900348269E+02 + 29 0.1662334791E+03 -0.1678277210E+04 0.1899975946E+02 + 29 0.1662331181E+03 -0.1678423693E+04 0.1900009211E+02 + 29 0.1661873055E+03 -0.1678380141E+04 0.1900122236E+02 + 29 0.1662019974E+03 -0.1678480378E+04 0.1899826726E+02 + 29 0.1663182187E+03 -0.1677983902E+04 0.1900206722E+02 + 29 0.1662438505E+03 -0.1678224600E+04 0.1900144483E+02 + 29 0.1662175466E+03 -0.1678199097E+04 0.1900165045E+02 + 29 0.1661801759E+03 -0.1678427745E+04 0.1900073174E+02 + 29 0.1662264145E+03 -0.1678270442E+04 0.1900103218E+02 + 29 0.1662999583E+03 -0.1678227955E+04 0.1900010056E+02 + 29 0.1662316335E+03 -0.1678080066E+04 0.1900296228E+02 + 29 0.1662222769E+03 -0.1678386585E+04 0.1899943797E+02 + 29 0.1662233270E+03 -0.1678524517E+04 0.1899696951E+02 + 29 0.1661849261E+03 -0.1678192216E+04 0.1900334309E+02 + 29 0.1661497050E+03 -0.1678674622E+04 0.1899667811E+02 + 29 0.1662096784E+03 -0.1678267711E+04 0.1899954976E+02 + 29 0.1661545343E+03 -0.1678761163E+04 0.1899670274E+02 + 29 0.1662149193E+03 -0.1678136343E+04 0.1900434514E+02 + 29 0.1662026734E+03 -0.1678339043E+04 0.1900041582E+02 + 29 0.1662983028E+03 -0.1677890720E+04 0.1900312289E+02 + 29 0.1661890085E+03 -0.1678284211E+04 0.1900225541E+02 + 29 0.1661893410E+03 -0.1678677559E+04 0.1899825921E+02 + 29 0.1662743128E+03 -0.1678331668E+04 0.1900124854E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9500000000E+02, Etot,Ep,Ek (eV) = -0.3576783044E+06 -0.3576792525E+06 0.9481175371E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9500000000E+02 0.10187E+03 0.30000E+03 0.31750E+03 0.10000E+03 0.30162E+05 + TOTAL MOMENTUM + 0.80910E+00 -0.73812E+00 0.33651E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.6835050349E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726513E+03 0.293343E-01 0.223365E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.293218E-01 0.726463E+03 -0.281401E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.223493E-01 -0.281384E+00 0.727384E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628536484E-02 -0.1868459918E-06 -0.1423442023E-06 + -0.1868459918E-06 -0.4628217446E-02 0.1792721081E-05 + -0.1423442023E-06 0.1792721081E-05 -0.4634089233E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002534901598145 0.997049494269838 0.989487629786961 1 1 1 + 29 0.161276887559350 0.156015438541898 0.989548893823576 1 1 1 + 29 0.161644672881937 0.991940723217610 0.248757628818759 1 1 1 + 29 0.998741270416980 0.167378947833173 0.256746369343245 1 1 1 + 29 0.978404820455823 0.000806330518252 0.481941305792954 1 1 1 + 29 0.168114699124839 0.151862208625461 0.512767552677583 1 1 1 + 29 0.176545691373362 0.995279151002987 0.753945087055879 1 1 1 + 29 0.992786650866331 0.154852609252968 0.740271434582399 1 1 1 + 29 0.992333132237218 0.323230953789114 0.019336341961181 1 1 1 + 29 0.157054016434045 0.484723304237921 0.016469401127015 1 1 1 + 29 0.164192700119585 0.335544682810778 0.284234058797616 1 1 1 + 29 0.006690708046654 0.508491682248959 0.270882988122962 1 1 1 + 29 0.996749497616917 0.331405620600487 0.502506417126430 1 1 1 + 29 0.171102821309063 0.503015144693348 0.529908372549305 1 1 1 + 29 0.180144383456790 0.320909315953121 0.746980714605655 1 1 1 + 29 0.998024590102589 0.494261212849299 0.771073811578077 1 1 1 + 29 0.993919089885970 0.675386798264882 0.007209500754870 1 1 1 + 29 0.168263870150901 0.833902147514043 0.998754874978279 1 1 1 + 29 0.173695379004648 0.668839814069491 0.276990524384207 1 1 1 + 29 0.006052580751462 0.820755163684613 0.263640190734477 1 1 1 + 29 0.000513496961720 0.663094517678099 0.527072643187114 1 1 1 + 29 0.179637549727187 0.826567403613262 0.525758419996530 1 1 1 + 29 0.166324209871648 0.654762562214523 0.779577027952194 1 1 1 + 29 0.003570726608967 0.843473489341369 0.738310674298234 1 1 1 + 29 0.328543388121627 0.004948456716156 0.010573272445418 1 1 1 + 29 0.501892171080585 0.163024897488437 0.981427814979246 1 1 1 + 29 0.500693409577888 0.010218024002171 0.252708622026336 1 1 1 + 29 0.331874299069935 0.162705054889258 0.264122371987800 1 1 1 + 29 0.345742452300303 0.002400507042463 0.495717503130376 1 1 1 + 29 0.510046856879729 0.177126844419892 0.505054244295656 1 1 1 + 29 0.513612424475756 0.006371631338155 0.727934250781318 1 1 1 + 29 0.342789323214638 0.163332002272467 0.737589820284219 1 1 1 + 29 0.328364574022651 0.317619371454652 0.017392446703780 1 1 1 + 29 0.499730154663974 0.505240227786161 0.015730556288383 1 1 1 + 29 0.502049927246818 0.325340319894449 0.238956015990813 1 1 1 + 29 0.330431163810078 0.497265059274601 0.256094726071725 1 1 1 + 29 0.348736206106666 0.328223877139165 0.510566399054103 1 1 1 + 29 0.503455258991473 0.502627888395221 0.506944763236168 1 1 1 + 29 0.498284562371789 0.336338556187449 0.774371471667676 1 1 1 + 29 0.326283048110475 0.498850953887049 0.809467610101698 1 1 1 + 29 0.329662796645517 0.670184019968378 0.028002882815573 1 1 1 + 29 0.507688717782692 0.829472154934328 0.014924193986553 1 1 1 + 29 0.500003802054980 0.666591610242786 0.276964851099993 1 1 1 + 29 0.337169138966723 0.840765578506256 0.252061263624818 1 1 1 + 29 0.331978458925504 0.657346515063825 0.546607035690150 1 1 1 + 29 0.505486958555984 0.825228390876617 0.507639381985519 1 1 1 + 29 0.504290944317985 0.662413805531877 0.774932354807558 1 1 1 + 29 0.344532218152816 0.836246212522723 0.774451450590888 1 1 1 + 29 0.666300532538013 0.999027465592928 0.985742045550810 1 1 1 + 29 0.838728887681313 0.159966147371403 0.984834058190527 1 1 1 + 29 0.824203521205835 0.009149713424921 0.246017659272179 1 1 1 + 29 0.664407509321388 0.166969410183803 0.228346318847327 1 1 1 + 29 0.672427400071566 0.005111194620971 0.492830132348936 1 1 1 + 29 0.826746848149229 0.179837290369120 0.499932540666530 1 1 1 + 29 0.830724671957547 0.001166219752145 0.744087575746617 1 1 1 + 29 0.677027239051327 0.173260859465431 0.739935129411620 1 1 1 + 29 0.677423166035742 0.345122470682773 0.995805391920248 1 1 1 + 29 0.842601859209720 0.498296487194562 0.026914926155656 1 1 1 + 29 0.825845764505873 0.325166373564730 0.259924865735470 1 1 1 + 29 0.668746601086347 0.500446872925104 0.250749602136682 1 1 1 + 29 0.666621078299864 0.346687176652685 0.501723475450272 1 1 1 + 29 0.830994448361228 0.497650987904507 0.482779217772133 1 1 1 + 29 0.834346574226102 0.336220663258822 0.753767895352456 1 1 1 + 29 0.675566315466856 0.505346429233199 0.759256123758454 1 1 1 + 29 0.667073168359379 0.666012915176349 0.008236166024864 1 1 1 + 29 0.825816185882803 0.844418008496428 0.002979333996951 1 1 1 + 29 0.830060296913801 0.665009428346818 0.245372463810670 1 1 1 + 29 0.669852430479035 0.830289468747208 0.259713525646421 1 1 1 + 29 0.664568793144412 0.664361496875540 0.503179903448976 1 1 1 + 29 0.822100342281357 0.827414265063574 0.502186133615475 1 1 1 + 29 0.840424519425552 0.671175968950537 0.757382989671204 1 1 1 + 29 0.662304813425418 0.817279678024067 0.739632570545572 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002534901598145 -0.002950505730162 -0.010512370213039 1 1 1 + 29 0.161276887559350 0.156015438541899 -0.010451106176423 1 1 1 + 29 0.161644672881937 -0.008059276782390 0.248757628818759 1 1 1 + 29 -0.001258729583021 0.167378947833173 0.256746369343245 1 1 1 + 29 -0.021595179544178 0.000806330518251 0.481941305792954 1 1 1 + 29 0.168114699124838 0.151862208625460 0.512767552677583 1 1 1 + 29 0.176545691373362 -0.004720848997013 0.753945087055879 1 1 1 + 29 -0.007213349133669 0.154852609252967 0.740271434582400 1 1 1 + 29 -0.007666867762781 0.323230953789113 0.019336341961181 1 1 1 + 29 0.157054016434046 0.484723304237921 0.016469401127015 1 1 1 + 29 0.164192700119585 0.335544682810779 0.284234058797616 1 1 1 + 29 0.006690708046654 0.508491682248960 0.270882988122961 1 1 1 + 29 -0.003250502383084 0.331405620600488 0.502506417126430 1 1 1 + 29 0.171102821309063 0.503015144693348 0.529908372549306 1 1 1 + 29 0.180144383456791 0.320909315953122 0.746980714605655 1 1 1 + 29 -0.001975409897411 0.494261212849298 0.771073811578078 1 1 1 + 29 -0.006080910114029 0.675386798264881 0.007209500754871 1 1 1 + 29 0.168263870150902 0.833902147514044 -0.001245125021722 1 1 1 + 29 0.173695379004647 0.668839814069491 0.276990524384207 1 1 1 + 29 0.006052580751461 0.820755163684613 0.263640190734477 1 1 1 + 29 0.000513496961721 0.663094517678101 0.527072643187114 1 1 1 + 29 0.179637549727187 0.826567403613262 0.525758419996529 1 1 1 + 29 0.166324209871648 0.654762562214523 0.779577027952193 1 1 1 + 29 0.003570726608966 0.843473489341369 0.738310674298234 1 1 1 + 29 0.328543388121627 0.004948456716156 0.010573272445418 1 1 1 + 29 0.501892171080585 0.163024897488436 -0.018572185020752 1 1 1 + 29 0.500693409577889 0.010218024002170 0.252708622026337 1 1 1 + 29 0.331874299069934 0.162705054889257 0.264122371987800 1 1 1 + 29 0.345742452300303 0.002400507042465 0.495717503130375 1 1 1 + 29 0.510046856879728 0.177126844419892 0.505054244295657 1 1 1 + 29 0.513612424475757 0.006371631338155 0.727934250781317 1 1 1 + 29 0.342789323214638 0.163332002272467 0.737589820284221 1 1 1 + 29 0.328364574022650 0.317619371454652 0.017392446703779 1 1 1 + 29 0.499730154663975 0.505240227786162 0.015730556288383 1 1 1 + 29 0.502049927246819 0.325340319894449 0.238956015990814 1 1 1 + 29 0.330431163810077 0.497265059274601 0.256094726071724 1 1 1 + 29 0.348736206106666 0.328223877139164 0.510566399054102 1 1 1 + 29 0.503455258991474 0.502627888395221 0.506944763236168 1 1 1 + 29 0.498284562371789 0.336338556187450 0.774371471667676 1 1 1 + 29 0.326283048110476 0.498850953887048 0.809467610101697 1 1 1 + 29 0.329662796645517 0.670184019968379 0.028002882815572 1 1 1 + 29 0.507688717782691 0.829472154934326 0.014924193986554 1 1 1 + 29 0.500003802054980 0.666591610242786 0.276964851099993 1 1 1 + 29 0.337169138966722 0.840765578506256 0.252061263624818 1 1 1 + 29 0.331978458925504 0.657346515063823 0.546607035690150 1 1 1 + 29 0.505486958555984 0.825228390876618 0.507639381985519 1 1 1 + 29 0.504290944317984 0.662413805531877 0.774932354807557 1 1 1 + 29 0.344532218152816 0.836246212522723 0.774451450590888 1 1 1 + 29 0.666300532538012 -0.000972534407072 -0.014257954449189 1 1 1 + 29 0.838728887681314 0.159966147371402 -0.015165941809473 1 1 1 + 29 0.824203521205835 0.009149713424922 0.246017659272179 1 1 1 + 29 0.664407509321388 0.166969410183803 0.228346318847328 1 1 1 + 29 0.672427400071568 0.005111194620971 0.492830132348936 1 1 1 + 29 0.826746848149230 0.179837290369119 0.499932540666531 1 1 1 + 29 0.830724671957547 0.001166219752145 0.744087575746616 1 1 1 + 29 0.677027239051328 0.173260859465433 0.739935129411618 1 1 1 + 29 0.677423166035743 0.345122470682773 -0.004194608079752 1 1 1 + 29 0.842601859209721 0.498296487194562 0.026914926155656 1 1 1 + 29 0.825845764505873 0.325166373564730 0.259924865735469 1 1 1 + 29 0.668746601086347 0.500446872925104 0.250749602136683 1 1 1 + 29 0.666621078299864 0.346687176652685 0.501723475450273 1 1 1 + 29 0.830994448361229 0.497650987904508 0.482779217772134 1 1 1 + 29 0.834346574226102 0.336220663258823 0.753767895352458 1 1 1 + 29 0.675566315466855 0.505346429233199 0.759256123758454 1 1 1 + 29 0.667073168359378 0.666012915176350 0.008236166024865 1 1 1 + 29 0.825816185882803 0.844418008496426 0.002979333996951 1 1 1 + 29 0.830060296913801 0.665009428346818 0.245372463810670 1 1 1 + 29 0.669852430479033 0.830289468747209 0.259713525646421 1 1 1 + 29 0.664568793144412 0.664361496875540 0.503179903448976 1 1 1 + 29 0.822100342281356 0.827414265063575 0.502186133615474 1 1 1 + 29 0.840424519425551 0.671175968950536 0.757382989671204 1 1 1 + 29 0.662304813425418 0.817279678024066 0.739632570545571 1 1 1 + Force (-force, eV/Angstrom) + 29 0.353914451402079 0.195374146648935 -0.712349103008840 + 29 -0.037673167653741 -0.718936099750233 -0.526897409477153 + 29 0.063035064830439 -0.332876146882735 -0.567298120324088 + 29 -0.227901836322295 0.343038374829834 0.132934899570541 + 29 -0.947836842076140 0.282717940631351 -0.373659933540455 + 29 0.353765691891705 -0.320455201249918 0.599712121703563 + 29 0.158981605251725 -0.121089697212383 0.329840588366438 + 29 -0.688892851053409 -0.687616277609677 0.040673308890349 + 29 -0.588604322638354 -0.312653938520736 0.469428782941013 + 29 -0.004641831132261 -0.239606043791606 -0.288377259466874 + 29 -0.397020034662167 0.416951104833529 0.498655150459626 + 29 -0.006341016246640 0.212315503404719 0.207930610992016 + 29 -0.302166809761511 -0.223371946660944 -0.542576334243456 + 29 0.077801216154420 0.608885300805484 0.321850462268445 + 29 0.883153766068849 -0.364895968663019 -0.192467376031727 + 29 -0.052647720341383 0.072052117358358 0.368265438666546 + 29 -0.462656868269095 0.232973380274048 0.101450485922514 + 29 0.235975153220638 0.226369723508600 -0.341781234973427 + 29 0.012279932907919 0.147537914444848 0.229080456170121 + 29 0.413403516817694 -0.534055193541536 -0.150255820543936 + 29 -0.200414905658778 -0.118967538109837 0.480727114719551 + 29 0.144169146620290 -0.300775522018990 0.466014407832422 + 29 0.337563846011464 -0.791247006636306 0.039380419462962 + 29 0.350442673461842 0.429823024273183 -0.340262166957779 + 29 -0.727567507427802 0.056205858008980 0.201127083110675 + 29 -0.135364026111350 0.120206910477517 -0.595803066484029 + 29 -0.453798025538355 0.617168357455409 0.296363698852423 + 29 0.265322589932774 -0.288544594586778 0.243897127549672 + 29 0.490035590209622 0.603045321181379 -0.421957989570721 + 29 -0.230233861831621 0.244920784468235 0.409676820565666 + 29 0.339655384029262 0.625979339318767 -0.682850895792031 + 29 0.284781185333648 0.284129295600790 -0.757761435932921 + 29 0.181864392782098 -0.240348481747819 0.101651751524537 + 29 -0.241836647889124 0.313458729113861 -0.313744570297842 + 29 -0.090786479112705 -0.502845889272105 -0.232831193732761 + 29 -0.179487517467504 0.173409982993764 -0.390101552359315 + 29 0.632387731587579 -0.813685503901720 0.416168954507909 + 29 0.372070278718928 0.388728798793503 -0.315713354254607 + 29 -0.302042541035872 -0.442129042655917 0.545394803873697 + 29 -0.512444457178084 0.295271061382950 1.295607198282034 + 29 -0.368423059449690 0.007701065351117 0.287865104385121 + 29 0.210716919135769 -0.410748092224539 0.016225776226835 + 29 0.473909213489302 0.096474138608821 0.905899567112600 + 29 -0.015618160181695 0.320349001723577 -0.403326421692217 + 29 -0.526155663642632 -0.219284044473130 0.736691063250218 + 29 0.765797491386516 -0.596909373568419 0.074149128844263 + 29 0.566736667484876 0.172243332260300 0.518612595261080 + 29 -0.103516276688902 0.094232740888177 0.462217102269203 + 29 0.277539718503473 -0.021559460295889 -0.228884175807313 + 29 0.469798624902141 -0.330024606216630 -0.700155680814182 + 29 -0.386094891322556 0.415289175541607 0.307801366024440 + 29 -0.080251797324054 -0.183537512410233 -0.351111845026216 + 29 0.272152728760185 0.160043483677304 -0.016158337842600 + 29 -0.136669381982802 0.824051274511110 0.132415767961890 + 29 0.283737167654565 0.606112870643719 0.153823420659002 + 29 0.714576208554653 -0.058307899246953 -0.658877761649591 + 29 0.528976645631186 0.777232884680204 -0.240537315326768 + 29 0.087174000190668 -0.106674493537340 0.736303707316657 + 29 -0.399848117715247 -0.372118055858974 0.724359076126602 + 29 0.537701342010685 -0.022420137823446 0.028163825246964 + 29 0.414725667651920 0.563197865498967 -0.318892695198097 + 29 -0.383713698770880 -0.419891066500264 -1.108938089313913 + 29 -0.329553904343802 -0.208947844067208 0.056460998298953 + 29 0.126432596208859 0.010032983375971 0.146159664007195 + 29 -0.387463011384896 0.004788263007147 -0.084293946648299 + 29 -0.457734691722471 0.667840783822826 0.130874644004394 + 29 -0.313573439448773 -0.529180024905311 -0.570978302799520 + 29 0.391215758501791 -0.407209902066543 0.372073403329622 + 29 -0.499003648395276 0.639352493203147 -0.045137457502720 + 29 -1.000318694202705 -0.205312211439131 0.110659730705579 + 29 0.445935463128916 0.324866882202524 -0.201714539645486 + 29 -0.353751922554273 -1.159047754854350 -1.002196630674692 + Velocity (bohr/fs) + 29 0.001014223875459 -0.001006343655542 -0.001052156367000 + 29 0.002527414248373 -0.005378863094650 0.002087642902829 + 29 0.001044742165824 0.002811600672801 0.002851535231403 + 29 -0.003251792192733 -0.000904362058240 -0.001564662771515 + 29 0.001585673331803 0.000396756365630 0.000913060202110 + 29 0.000814640003507 -0.000663882468864 0.001735184378052 + 29 0.000411137933348 0.001837441063803 0.003955187369640 + 29 -0.002896850774394 -0.001129746582499 0.001996796370276 + 29 -0.000337344878329 0.003656780401629 -0.000488390818015 + 29 0.002710372942898 0.000627692539193 -0.000946587637304 + 29 -0.001120262760908 -0.000749707886874 -0.001262633341675 + 29 0.000318661031843 -0.001372140979906 0.001455159190001 + 29 -0.000887715210634 -0.000258917005617 0.000706320084308 + 29 0.003288111513713 -0.000009547691419 -0.000705322298353 + 29 -0.004843346937330 -0.003855326856121 0.002675924866327 + 29 0.003103518481310 0.001920152548234 0.001357703510097 + 29 0.000838844918653 -0.002087648053335 0.002994066918784 + 29 0.001851638870606 0.002020558190457 0.001407062739699 + 29 -0.000573672916800 0.000037357107226 -0.000449289123156 + 29 0.002579330318666 -0.000528753654234 -0.000323902643499 + 29 0.001305052277934 0.001791622684023 0.000573496564081 + 29 -0.001068327937538 -0.000623937717217 0.004580821803223 + 29 0.004063988742474 0.002176520002442 0.002415525107689 + 29 0.001012588538762 -0.003667538374158 0.003724806853844 + 29 -0.001689419776114 -0.003083136888480 -0.002278288458056 + 29 -0.001600428904197 0.001316917330623 0.003914638530605 + 29 -0.001439114872046 0.002608834861975 0.003069980371454 + 29 0.002176324916793 0.000135292515943 -0.002829505080960 + 29 -0.000624568082509 -0.004262981762625 0.001226547106726 + 29 -0.000111235134150 0.000004598174038 0.002230162685342 + 29 -0.000952428127216 0.003510553174676 0.003320562830002 + 29 -0.000971871428502 0.002031724019558 -0.000215753726391 + 29 -0.000094346940954 0.001150795391130 -0.000729050069346 + 29 -0.000174937499176 0.004203234840588 0.000239913616732 + 29 -0.001332581071924 -0.000225820204562 0.004652150615617 + 29 -0.000117019564165 -0.002665302838436 0.000100296986276 + 29 -0.000503579621917 -0.002084781825924 0.002179527694885 + 29 0.003312686180641 0.003934949047642 0.000586900975125 + 29 -0.001208176530147 0.000346515820686 -0.001471896786875 + 29 -0.002332583556159 0.001427839501840 0.001480517210971 + 29 -0.002896012588573 -0.002656509703888 -0.001201427537638 + 29 -0.000215916610373 0.000745947833031 -0.000578861134989 + 29 0.000072494296813 -0.000380893593866 -0.000891634024276 + 29 0.001534305204484 -0.001564727996925 -0.002525950086536 + 29 -0.001855825280483 0.001826276698825 0.002341378474254 + 29 0.000496051125551 -0.003213702571189 0.001676024909286 + 29 0.002521550900961 0.000533018673799 -0.000790504156074 + 29 -0.001722892465897 0.000773845415231 0.000915978912956 + 29 0.001379622327046 -0.001407700966451 0.001971902528332 + 29 -0.000636135942064 0.002005053489511 -0.003238703291923 + 29 0.003169599120467 -0.000526259349346 0.003008797595537 + 29 0.005087984146155 0.001375959849331 -0.002430956996840 + 29 -0.002557518145791 -0.001605427282847 0.001093577724172 + 29 0.001420739547267 -0.000140854725894 -0.001077071178795 + 29 0.002862317570628 0.002428040015228 0.000640047325430 + 29 -0.002125783317048 -0.003276921957480 -0.002695356452078 + 29 -0.002147209213698 0.003413683043866 0.000568078234964 + 29 -0.002454305104873 -0.000415999858217 -0.000097373705836 + 29 0.003788890283210 0.001645446410234 -0.000196048537475 + 29 0.002678333212069 -0.002977262010295 0.003503620670152 + 29 0.000698645296581 -0.001225933539237 -0.002661035682814 + 29 -0.001631777764633 0.001847996131803 0.003737923360294 + 29 0.000620971301936 -0.001378988838407 -0.001084689618701 + 29 0.002506782642617 -0.002866873058134 0.004804631241746 + 29 -0.002531722661853 0.000467040168864 0.005313481478142 + 29 -0.001074025184504 -0.000879646724993 -0.004068760242541 + 29 0.001436682711907 -0.002571063321925 0.002575010777714 + 29 0.001172743258530 -0.002547726752367 -0.002886014436156 + 29 -0.002564695275175 0.000315266741684 0.002547612662815 + 29 -0.003019282877271 0.002783101111824 0.001266183100571 + 29 0.002084649848710 -0.001525828494407 -0.001730562282956 + 29 0.000011216066985 -0.003277812743278 -0.002272749511024 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459055E+06 + 29 0.1662225533E+03 -0.1678527619E+04 0.1899790265E+02 + 29 0.1662117163E+03 -0.1678759323E+04 0.1899742248E+02 + 29 0.1661533259E+03 -0.1678717421E+04 0.1899866890E+02 + 29 0.1661639090E+03 -0.1678412911E+04 0.1900262852E+02 + 29 0.1661960224E+03 -0.1678539278E+04 0.1900200827E+02 + 29 0.1661498656E+03 -0.1678475363E+04 0.1900157512E+02 + 29 0.1662658552E+03 -0.1678181659E+04 0.1900365649E+02 + 29 0.1662292224E+03 -0.1678607945E+04 0.1899665879E+02 + 29 0.1661798749E+03 -0.1678721954E+04 0.1899803662E+02 + 29 0.1662400300E+03 -0.1678567515E+04 0.1900008056E+02 + 29 0.1661540312E+03 -0.1678695828E+04 0.1900109284E+02 + 29 0.1661987046E+03 -0.1678564228E+04 0.1899835890E+02 + 29 0.1661667154E+03 -0.1678529366E+04 0.1900030439E+02 + 29 0.1661944811E+03 -0.1678488391E+04 0.1900183002E+02 + 29 0.1661676995E+03 -0.1678929441E+04 0.1899534275E+02 + 29 0.1661384062E+03 -0.1678628114E+04 0.1899998249E+02 + 29 0.1661804734E+03 -0.1678625370E+04 0.1899961363E+02 + 29 0.1661921198E+03 -0.1678296668E+04 0.1900177960E+02 + 29 0.1661982693E+03 -0.1678655400E+04 0.1899786662E+02 + 29 0.1661625307E+03 -0.1678966215E+04 0.1899619208E+02 + 29 0.1661953067E+03 -0.1678550126E+04 0.1900063366E+02 + 29 0.1661913707E+03 -0.1678889384E+04 0.1899583007E+02 + 29 0.1662586089E+03 -0.1678187837E+04 0.1900233623E+02 + 29 0.1661708804E+03 -0.1678577487E+04 0.1899896534E+02 + 29 0.1662373126E+03 -0.1678621932E+04 0.1899724081E+02 + 29 0.1661899487E+03 -0.1678383527E+04 0.1900262047E+02 + 29 0.1661678930E+03 -0.1678597180E+04 0.1899810180E+02 + 29 0.1662220976E+03 -0.1678506787E+04 0.1899927810E+02 + 29 0.1662058634E+03 -0.1678248902E+04 0.1900451294E+02 + 29 0.1662602879E+03 -0.1678226732E+04 0.1900073047E+02 + 29 0.1661918982E+03 -0.1678468297E+04 0.1899987736E+02 + 29 0.1662768410E+03 -0.1677993329E+04 0.1900322909E+02 + 29 0.1661779266E+03 -0.1678422719E+04 0.1900189285E+02 + 29 0.1661956982E+03 -0.1678257053E+04 0.1900369093E+02 + 29 0.1661426070E+03 -0.1678660240E+04 0.1899652805E+02 + 29 0.1661316645E+03 -0.1678810517E+04 0.1899704612E+02 + 29 0.1662223617E+03 -0.1678650232E+04 0.1899930170E+02 + 29 0.1661644271E+03 -0.1678817069E+04 0.1899757589E+02 + 29 0.1661555281E+03 -0.1678719440E+04 0.1899532119E+02 + 29 0.1663048915E+03 -0.1678336494E+04 0.1900229620E+02 + 29 0.1662113632E+03 -0.1678242846E+04 0.1900310864E+02 + 29 0.1661577578E+03 -0.1678720087E+04 0.1899683307E+02 + 29 0.1662170697E+03 -0.1678452808E+04 0.1900015413E+02 + 29 0.1661726742E+03 -0.1678555996E+04 0.1900041735E+02 + 29 0.1662113995E+03 -0.1678695453E+04 0.1899891163E+02 + 29 0.1662111322E+03 -0.1678493476E+04 0.1899878442E+02 + 29 0.1662436797E+03 -0.1678247139E+04 0.1900227643E+02 + 29 0.1661500314E+03 -0.1678698717E+04 0.1899650904E+02 + 29 0.1661526817E+03 -0.1678359871E+04 0.1900347500E+02 + 29 0.1662342457E+03 -0.1678276432E+04 0.1899976267E+02 + 29 0.1662318654E+03 -0.1678420564E+04 0.1900004319E+02 + 29 0.1661856149E+03 -0.1678383691E+04 0.1900113839E+02 + 29 0.1662008963E+03 -0.1678483831E+04 0.1899823352E+02 + 29 0.1663190074E+03 -0.1677985538E+04 0.1900208767E+02 + 29 0.1662459158E+03 -0.1678216522E+04 0.1900143835E+02 + 29 0.1662177439E+03 -0.1678211741E+04 0.1900168495E+02 + 29 0.1661809310E+03 -0.1678427687E+04 0.1900073747E+02 + 29 0.1662273192E+03 -0.1678261273E+04 0.1900100924E+02 + 29 0.1663008693E+03 -0.1678223728E+04 0.1900012103E+02 + 29 0.1662335083E+03 -0.1678073189E+04 0.1900295596E+02 + 29 0.1662223908E+03 -0.1678384941E+04 0.1899940673E+02 + 29 0.1662232481E+03 -0.1678528923E+04 0.1899703452E+02 + 29 0.1661841868E+03 -0.1678196082E+04 0.1900328615E+02 + 29 0.1661497349E+03 -0.1678670434E+04 0.1899669408E+02 + 29 0.1662103745E+03 -0.1678278112E+04 0.1899959502E+02 + 29 0.1661538913E+03 -0.1678762909E+04 0.1899669744E+02 + 29 0.1662143709E+03 -0.1678134441E+04 0.1900425397E+02 + 29 0.1662022153E+03 -0.1678334532E+04 0.1900039797E+02 + 29 0.1663015315E+03 -0.1677881262E+04 0.1900316944E+02 + 29 0.1661890429E+03 -0.1678289779E+04 0.1900221849E+02 + 29 0.1661889531E+03 -0.1678679511E+04 0.1899827703E+02 + 29 0.1662781067E+03 -0.1678320307E+04 0.1900123908E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9600000000E+02, Etot,Ep,Ek (eV) = -0.3576784258E+06 -0.3576792429E+06 0.8171165791E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9600000000E+02 0.87799E+02 0.30000E+03 0.31510E+03 0.10000E+03 0.30250E+05 + TOTAL MOMENTUM + 0.75587E+00 -0.68890E+00 0.31425E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5962407046E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726504E+03 0.404440E-01 0.248839E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.404482E-01 0.726456E+03 -0.281334E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.249040E-01 -0.281343E+00 0.727359E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628481800E-02 -0.2576781008E-06 -0.1585965799E-06 + -0.2576781008E-06 -0.4628175859E-02 0.1792377629E-05 + -0.1585965799E-06 0.1792377629E-05 -0.4633926829E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002580143081027 0.997000785007919 0.989420847921715 1 1 1 + 29 0.161396054338907 0.155767411167474 0.989701738240897 1 1 1 + 29 0.161693382820788 0.992075322615944 0.248964803291207 1 1 1 + 29 0.998589880777862 0.167334004449429 0.256634560333554 1 1 1 + 29 0.978486042900809 0.000823020453420 0.482009655663417 1 1 1 + 29 0.168150552120515 0.151833215317663 0.512883715338565 1 1 1 + 29 0.176563922584227 0.995366440563017 0.754220740356781 1 1 1 + 29 0.992655181102111 0.154804264900988 0.740411918717115 1 1 1 + 29 0.992321374924503 0.323405173790383 0.019296956407997 1 1 1 + 29 0.157181559772517 0.484754508760592 0.016405624900494 1 1 1 + 29 0.164142771210387 0.335506498699896 0.284139729925750 1 1 1 + 29 0.006705743932091 0.508425645473567 0.270983496627342 1 1 1 + 29 0.996709846179783 0.331395000671114 0.502561948321120 1 1 1 + 29 0.171256968534287 0.503010440538817 0.529855225463068 1 1 1 + 29 0.179910354082297 0.320730490047559 0.747171567499981 1 1 1 + 29 0.998170964648887 0.494351043911108 0.771165762138551 1 1 1 + 29 0.993961786893216 0.675286955727934 0.007419723475249 1 1 1 + 29 0.168349332433362 0.833995623817637 0.998857751597667 1 1 1 + 29 0.173668304450828 0.668840540537715 0.276956417553532 1 1 1 + 29 0.006171037760440 0.820734020249578 0.263618908496789 1 1 1 + 29 0.000576294351240 0.663179636858737 0.527108074766240 1 1 1 + 29 0.179586282210514 0.826540152002579 0.526076795838519 1 1 1 + 29 0.166513043384686 0.654870487075150 0.779747074605160 1 1 1 + 29 0.003615915417873 0.843297944431207 0.738577094205154 1 1 1 + 29 0.328468992838974 0.004803016167683 0.010410389294725 1 1 1 + 29 0.501817824016181 0.163086012523948 0.981710309615764 1 1 1 + 29 0.500628876878569 0.010336445129549 0.252922158705808 1 1 1 + 29 0.331974831291692 0.162713436187140 0.263920142104410 1 1 1 + 29 0.345709644731472 0.002195738686863 0.495808481502527 1 1 1 + 29 0.510043232672641 0.177125349201554 0.505207328714581 1 1 1 + 29 0.513565243439699 0.006532412698767 0.728175734972914 1 1 1 + 29 0.342741610927216 0.163425600246049 0.737582537934860 1 1 1 + 29 0.328358864527238 0.317675190810534 0.017339933360204 1 1 1 + 29 0.499723614628032 0.505435780654135 0.015750775317726 1 1 1 + 29 0.501987869708249 0.325333210025527 0.239286750835277 1 1 1 + 29 0.330426912848695 0.497138456906343 0.256105892986322 1 1 1 + 29 0.348708095725381 0.328131483648846 0.510715842196995 1 1 1 + 29 0.503608505949930 0.502810293620815 0.506989489203063 1 1 1 + 29 0.498229833797281 0.336357947865551 0.774261885499682 1 1 1 + 29 0.326176891543299 0.498916063940054 0.809558506816286 1 1 1 + 29 0.329529126824988 0.670058989275549 0.027915082678831 1 1 1 + 29 0.507677087353514 0.829510118803979 0.014883174671016 1 1 1 + 29 0.500003900840728 0.666573016730917 0.276892434186839 1 1 1 + 29 0.337241430292710 0.840689726421081 0.251887239432112 1 1 1 + 29 0.331894827514543 0.657433965586798 0.546764540581624 1 1 1 + 29 0.505504944034945 0.825081371861471 0.507756878929838 1 1 1 + 29 0.504405611550086 0.662437678010520 0.774871134081002 1 1 1 + 29 0.344451887169969 0.836281959969590 0.774511244585544 1 1 1 + 29 0.666363498098210 0.998961390231557 0.985883598529932 1 1 1 + 29 0.838695677315368 0.160062782412249 0.984612847660165 1 1 1 + 29 0.824355334727068 0.009122053180168 0.246226758496412 1 1 1 + 29 0.664647436985300 0.167035425515130 0.228178450828866 1 1 1 + 29 0.672305178461500 0.005034548054900 0.492907473620871 1 1 1 + 29 0.826814642643402 0.179824905196152 0.499855145597504 1 1 1 + 29 0.830857348375727 0.001276212549537 0.744131130373717 1 1 1 + 29 0.676922236910988 0.173107102436568 0.739751829247951 1 1 1 + 29 0.677318452899540 0.345277637756221 0.995848001587256 1 1 1 + 29 0.842485785968765 0.498277661722267 0.026900336565923 1 1 1 + 29 0.826026809010552 0.325246384859147 0.259903438039009 1 1 1 + 29 0.668868847126630 0.500306962764998 0.250996551394446 1 1 1 + 29 0.666651048267282 0.346625566265530 0.501539033447052 1 1 1 + 29 0.830920361976814 0.497740862100317 0.483054620715898 1 1 1 + 29 0.834378091113323 0.336157248171499 0.753690758837599 1 1 1 + 29 0.675683364827038 0.505211485591496 0.759593646233826 1 1 1 + 29 0.666956769801306 0.666034853862225 0.008612012849805 1 1 1 + 29 0.825768856527160 0.844371958092202 0.002690836737100 1 1 1 + 29 0.830130077693531 0.664892169325952 0.245560163005096 1 1 1 + 29 0.669904868921579 0.830172455262522 0.259505964423654 1 1 1 + 29 0.664451622834729 0.664371860875320 0.503360157227939 1 1 1 + 29 0.821965288924142 0.827546632250074 0.502274326017104 1 1 1 + 29 0.840519476597341 0.671101915341030 0.757262981286621 1 1 1 + 29 0.662307813160641 0.817133571216838 0.739482691768733 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002580143081027 -0.002999214992080 -0.010579152078285 1 1 1 + 29 0.161396054338907 0.155767411167475 -0.010298261759103 1 1 1 + 29 0.161693382820788 -0.007924677384057 0.248964803291207 1 1 1 + 29 -0.001410119222139 0.167334004449430 0.256634560333555 1 1 1 + 29 -0.021513957099192 0.000823020453420 0.482009655663416 1 1 1 + 29 0.168150552120515 0.151833215317662 0.512883715338565 1 1 1 + 29 0.176563922584228 -0.004633559436982 0.754220740356782 1 1 1 + 29 -0.007344818897888 0.154804264900988 0.740411918717116 1 1 1 + 29 -0.007678625075496 0.323405173790383 0.019296956407998 1 1 1 + 29 0.157181559772517 0.484754508760591 0.016405624900494 1 1 1 + 29 0.164142771210387 0.335506498699896 0.284139729925750 1 1 1 + 29 0.006705743932091 0.508425645473568 0.270983496627341 1 1 1 + 29 -0.003290153820218 0.331395000671115 0.502561948321120 1 1 1 + 29 0.171256968534287 0.503010440538817 0.529855225463069 1 1 1 + 29 0.179910354082297 0.320730490047561 0.747171567499981 1 1 1 + 29 -0.001829035351113 0.494351043911108 0.771165762138551 1 1 1 + 29 -0.006038213106783 0.675286955727933 0.007419723475250 1 1 1 + 29 0.168349332433364 0.833995623817639 -0.001142248402333 1 1 1 + 29 0.173668304450827 0.668840540537715 0.276956417553532 1 1 1 + 29 0.006171037760439 0.820734020249578 0.263618908496788 1 1 1 + 29 0.000576294351241 0.663179636858739 0.527108074766239 1 1 1 + 29 0.179586282210514 0.826540152002579 0.526076795838518 1 1 1 + 29 0.166513043384685 0.654870487075150 0.779747074605160 1 1 1 + 29 0.003615915417871 0.843297944431207 0.738577094205154 1 1 1 + 29 0.328468992838974 0.004803016167682 0.010410389294725 1 1 1 + 29 0.501817824016180 0.163086012523948 -0.018289690384235 1 1 1 + 29 0.500628876878569 0.010336445129548 0.252922158705808 1 1 1 + 29 0.331974831291692 0.162713436187139 0.263920142104410 1 1 1 + 29 0.345709644731472 0.002195738686865 0.495808481502527 1 1 1 + 29 0.510043232672640 0.177125349201553 0.505207328714581 1 1 1 + 29 0.513565243439700 0.006532412698767 0.728175734972913 1 1 1 + 29 0.342741610927216 0.163425600246049 0.737582537934862 1 1 1 + 29 0.328358864527238 0.317675190810534 0.017339933360203 1 1 1 + 29 0.499723614628033 0.505435780654136 0.015750775317726 1 1 1 + 29 0.501987869708250 0.325333210025527 0.239286750835278 1 1 1 + 29 0.330426912848695 0.497138456906343 0.256105892986321 1 1 1 + 29 0.348708095725381 0.328131483648845 0.510715842196994 1 1 1 + 29 0.503608505949931 0.502810293620815 0.506989489203063 1 1 1 + 29 0.498229833797281 0.336357947865552 0.774261885499682 1 1 1 + 29 0.326176891543299 0.498916063940053 0.809558506816285 1 1 1 + 29 0.329529126824988 0.670058989275549 0.027915082678830 1 1 1 + 29 0.507677087353514 0.829510118803978 0.014883174671016 1 1 1 + 29 0.500003900840728 0.666573016730917 0.276892434186839 1 1 1 + 29 0.337241430292709 0.840689726421081 0.251887239432112 1 1 1 + 29 0.331894827514543 0.657433965586796 0.546764540581624 1 1 1 + 29 0.505504944034945 0.825081371861472 0.507756878929838 1 1 1 + 29 0.504405611550086 0.662437678010521 0.774871134081001 1 1 1 + 29 0.344451887169968 0.836281959969589 0.774511244585543 1 1 1 + 29 0.666363498098209 -0.001038609768443 -0.014116401470068 1 1 1 + 29 0.838695677315369 0.160062782412248 -0.015387152339836 1 1 1 + 29 0.824355334727069 0.009122053180168 0.246226758496412 1 1 1 + 29 0.664647436985300 0.167035425515130 0.228178450828867 1 1 1 + 29 0.672305178461501 0.005034548054900 0.492907473620871 1 1 1 + 29 0.826814642643403 0.179824905196151 0.499855145597504 1 1 1 + 29 0.830857348375727 0.001276212549538 0.744131130373716 1 1 1 + 29 0.676922236910989 0.173107102436570 0.739751829247949 1 1 1 + 29 0.677318452899541 0.345277637756221 -0.004151998412744 1 1 1 + 29 0.842485785968765 0.498277661722266 0.026900336565923 1 1 1 + 29 0.826026809010552 0.325246384859148 0.259903438039008 1 1 1 + 29 0.668868847126630 0.500306962764998 0.250996551394447 1 1 1 + 29 0.666651048267282 0.346625566265530 0.501539033447053 1 1 1 + 29 0.830920361976814 0.497740862100317 0.483054620715899 1 1 1 + 29 0.834378091113323 0.336157248171500 0.753690758837600 1 1 1 + 29 0.675683364827037 0.505211485591495 0.759593646233826 1 1 1 + 29 0.666956769801305 0.666034853862225 0.008612012849806 1 1 1 + 29 0.825768856527160 0.844371958092201 0.002690836737100 1 1 1 + 29 0.830130077693531 0.664892169325951 0.245560163005097 1 1 1 + 29 0.669904868921578 0.830172455262522 0.259505964423654 1 1 1 + 29 0.664451622834729 0.664371860875320 0.503360157227939 1 1 1 + 29 0.821965288924142 0.827546632250074 0.502274326017104 1 1 1 + 29 0.840519476597341 0.671101915341029 0.757262981286621 1 1 1 + 29 0.662307813160641 0.817133571216837 0.739482691768732 1 1 1 + Force (-force, eV/Angstrom) + 29 0.362571480365249 0.194382023384272 -0.723222306977592 + 29 -0.027254626483390 -0.743147753738151 -0.529358629714033 + 29 0.062892410386570 -0.321333211278304 -0.562664115028911 + 29 -0.240604689620008 0.337596707098644 0.134115402313507 + 29 -0.951446686162911 0.290040826698085 -0.379354008374316 + 29 0.356471948620798 -0.322669013449135 0.608250169462244 + 29 0.164625979493208 -0.112515989739628 0.349879666060953 + 29 -0.710573311048426 -0.696260731489546 0.047442140092901 + 29 -0.596713314906051 -0.298731796204291 0.467714376165450 + 29 0.006990829991414 -0.238452921379096 -0.301031059046663 + 29 -0.396795763845062 0.420732058773205 0.493260116539918 + 29 -0.004020402494989 0.211056474553303 0.209686997645949 + 29 -0.310379657224203 -0.223826997011168 -0.541919628683694 + 29 0.087190533384815 0.611103024825113 0.313316860711403 + 29 0.875326995193276 -0.377580559591443 -0.187928591384360 + 29 -0.046696356091811 0.077083732513838 0.373156829458697 + 29 -0.462372428817515 0.230261251040772 0.107024677476792 + 29 0.245280146030087 0.234356326320155 -0.345957096818975 + 29 0.006932398326383 0.149880705483330 0.224835722676044 + 29 0.419939141113875 -0.541041125732683 -0.155139527101744 + 29 -0.202832080750335 -0.110304541950719 0.484252451735044 + 29 0.143599715161037 -0.303285307045760 0.480804484962959 + 29 0.359199117762021 -0.787827661953117 0.047607640399258 + 29 0.355886858662529 0.417517288540678 -0.335543181375335 + 29 -0.748358725408749 0.046837263772590 0.184786352529746 + 29 -0.137783345065453 0.120899447934453 -0.588953166121627 + 29 -0.462122960021140 0.624520185764198 0.306562296460291 + 29 0.273801569220816 -0.282571020366360 0.231049681977747 + 29 0.489893640038189 0.588073589844676 -0.421894750832154 + 29 -0.226537289537263 0.248412027729999 0.419139227853164 + 29 0.342296490317571 0.645525703528190 -0.677293177357497 + 29 0.280035400248380 0.293579660327066 -0.763777825202846 + 29 0.180846039086366 -0.237199042822281 0.100482223507465 + 29 -0.242000733813875 0.333376436873853 -0.317901501240717 + 29 -0.095467259211419 -0.507376405876687 -0.217659534416633 + 29 -0.182111047773790 0.166834495614089 -0.393196305572391 + 29 0.637834294884069 -0.825598051611079 0.422503130533964 + 29 0.388880804776339 0.406516475606955 -0.318162944461981 + 29 -0.308868784382584 -0.446094003491954 0.533732393503370 + 29 -0.523715565523727 0.310159390741389 1.306773600130483 + 29 -0.379749567111629 -0.002788518343827 0.274102969716894 + 29 0.212506122653507 -0.409971885862626 0.018079340782469 + 29 0.475638686529626 0.096706715041553 0.904550233137502 + 29 -0.009714149339765 0.315451970289113 -0.415527751949856 + 29 -0.537940199499792 -0.215109354853563 0.743572717097795 + 29 0.771222329971633 -0.610699052912500 0.077561873680572 + 29 0.576408848768823 0.176316164403879 0.512282290365875 + 29 -0.114258344756884 0.101219870960037 0.464555145270309 + 29 0.279506032842271 -0.028423119106398 -0.225919611387293 + 29 0.469614463597148 -0.323208352700369 -0.717719665826814 + 29 -0.372230207465465 0.421618917743915 0.322089903268840 + 29 -0.065240833164373 -0.180166622048761 -0.360806727933031 + 29 0.265551012271623 0.158233741150469 -0.010530227957226 + 29 -0.127832966925410 0.826429496622268 0.128928994776086 + 29 0.296580203714511 0.618252141988255 0.159850555833346 + 29 0.702707148850638 -0.074368286442084 -0.672699025647561 + 29 0.526969162069391 0.794608099009683 -0.242719317193897 + 29 0.076912110050382 -0.114320307134176 0.737905127725331 + 29 -0.392161810036559 -0.373156521489662 0.722968596837128 + 29 0.551124782729880 -0.035533544301895 0.038389176223653 + 29 0.412684927557077 0.564611767906155 -0.331916578677694 + 29 -0.393009613836189 -0.412786093159312 -1.107636021949796 + 29 -0.325784258677771 -0.212329954527272 0.053263582952465 + 29 0.135534856646905 -0.002117199920233 0.162322792751496 + 29 -0.397910353175514 0.011119370459159 -0.070725669651429 + 29 -0.465820679642604 0.667942876869425 0.120422491960797 + 29 -0.310422529725307 -0.538653122583658 -0.569532208331633 + 29 0.392367122259086 -0.418883472025399 0.355879902364563 + 29 -0.514716613413363 0.645535258313108 -0.032737403173924 + 29 -1.014425862990118 -0.197548013527702 0.116223016155329 + 29 0.454376230152753 0.324923757424505 -0.208800643895699 + 29 -0.353715796370508 -1.171443231970726 -1.020663573548630 + Velocity (bohr/fs) + 29 0.000847799069740 -0.000993900654100 -0.000783470993735 + 29 0.002369379856851 -0.004820540007378 0.002096193606949 + 29 0.000958224265768 0.002716530669370 0.002819823645703 + 29 -0.002971882864242 -0.000939010737139 -0.001498297355057 + 29 0.001744347230179 0.000291079331508 0.000957174602133 + 29 0.000662272835428 -0.000530789298961 0.001452931025442 + 29 0.000339073341719 0.001748407708955 0.003599489231217 + 29 -0.002511254848605 -0.000863104323573 0.001852600884152 + 29 -0.000150618583249 0.003499910336582 -0.000586115299863 + 29 0.002530913657843 0.000652524881206 -0.000802261592833 + 29 -0.000936102239867 -0.000816364085702 -0.001316784881208 + 29 0.000299037515660 -0.001340185053536 0.001301052022270 + 29 -0.000744070362370 -0.000179768031402 0.000810082420233 + 29 0.003047906191315 -0.000178156846739 -0.000746818458981 + 29 -0.004767182772489 -0.003497522953601 0.002551837764697 + 29 0.002912182646838 0.001772557670223 0.001165118279146 + 29 0.000911726789623 -0.002013932835186 0.002767263392512 + 29 0.001662499649542 0.001823102662230 0.001409472408510 + 29 -0.000538423029460 -0.000006370630785 -0.000482563313409 + 29 0.002293254120930 -0.000344667017042 -0.000260130041435 + 29 0.001274738569714 0.001705016378328 0.000401728490196 + 29 -0.001037640319813 -0.000498903549521 0.004146721691938 + 29 0.003698735513400 0.002251723515952 0.002243811480325 + 29 0.000847680739443 -0.003542689571791 0.003572377266423 + 29 -0.001373018383866 -0.002893661252033 -0.002181247260801 + 29 -0.001456761913464 0.001196432948552 0.003820265710653 + 29 -0.001216942069438 0.002264161777013 0.002783440270135 + 29 0.001957698881162 0.000205577539330 -0.002708383942799 + 29 -0.000719227766873 -0.004146468960067 0.001262544004275 + 29 -0.000040518837269 -0.000064142229696 0.001967791548737 + 29 -0.000984082702229 0.003102147675796 0.003289783832076 + 29 -0.000985991627146 0.001817302326942 0.000009577990983 + 29 -0.000138427583463 0.001140983975816 -0.000708906426426 + 29 -0.000096256295473 0.003835704709509 0.000311680996868 + 29 -0.001218670753280 -0.000070754489585 0.004407174938291 + 29 -0.000059123570194 -0.002536347839356 0.000202329439085 + 29 -0.000646505876823 -0.001719588861393 0.001919135859064 + 29 0.002988183535128 0.003564562543716 0.000636044719633 + 29 -0.001043578647967 0.000446830742065 -0.001524316010679 + 29 -0.002034679906111 0.001249484020568 0.001021657649547 + 29 -0.002600821313753 -0.002481617679105 -0.001199980806471 + 29 -0.000260356972489 0.000810499360229 -0.000545362062264 + 29 -0.000064020911863 -0.000382518237012 -0.001083854967244 + 29 0.001436414380934 -0.001549512389905 -0.002245411767310 + 29 -0.001585556105234 0.001765835047806 0.001981286241705 + 29 0.000250046542200 -0.002833780379546 0.001544207633915 + 29 0.002196316733301 0.000449437365959 -0.000881266924421 + 29 -0.001578813100097 0.000695586848277 0.000726875790028 + 29 0.001211165666120 -0.001307729753610 0.001904667590041 + 29 -0.000724410573711 0.001963154192064 -0.002827959944685 + 29 0.003065311580982 -0.000607576144224 0.002722560476052 + 29 0.004771893260634 0.001335474237523 -0.002171531346312 + 29 -0.002463078930024 -0.001543474007945 0.001025003516579 + 29 0.001363532816569 -0.000360504674402 -0.001042140079885 + 29 0.002592638608827 0.002097719155473 0.000554231717944 + 29 -0.002181895967963 -0.003041939078039 -0.002332495451874 + 29 -0.002151780036960 0.002970016427807 0.000597571628520 + 29 -0.002314858146078 -0.000357848664511 -0.000295444459138 + 29 0.003648345529622 0.001640082461543 -0.000383868663884 + 29 0.002350272356647 -0.002772449909904 0.003262827657158 + 29 0.000537689868707 -0.001301362279869 -0.002394880970100 + 29 -0.001416181413736 0.001841370037228 0.003798366614745 + 29 0.000670840526841 -0.001229408154541 -0.001028221829396 + 29 0.002304764011652 -0.002678494358026 0.004444290970719 + 29 -0.002255447373850 0.000433965892384 0.004983808678159 + 29 -0.000874922753093 -0.001006812920839 -0.003834709194779 + 29 0.001428292225321 -0.002253004330877 0.002563038476996 + 29 0.000986533745815 -0.002264744932052 -0.002796256259042 + 29 -0.002254563850057 0.000116186986773 0.002390039374874 + 29 -0.002540242060337 0.002655046843649 0.001151024974087 + 29 0.001821977842301 -0.001515124511179 -0.001559238497393 + 29 0.000108616669914 -0.002737883997858 -0.001841922602561 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459067E+06 + 29 0.1662230389E+03 -0.1678523959E+04 0.1899789035E+02 + 29 0.1662133504E+03 -0.1678756133E+04 0.1899743894E+02 + 29 0.1661525922E+03 -0.1678718991E+04 0.1899866395E+02 + 29 0.1661638589E+03 -0.1678420231E+04 0.1900264621E+02 + 29 0.1661959979E+03 -0.1678536650E+04 0.1900199877E+02 + 29 0.1661492660E+03 -0.1678485519E+04 0.1900161137E+02 + 29 0.1662682899E+03 -0.1678176250E+04 0.1900366326E+02 + 29 0.1662310906E+03 -0.1678602716E+04 0.1899677207E+02 + 29 0.1661789234E+03 -0.1678723009E+04 0.1899803043E+02 + 29 0.1662416772E+03 -0.1678562794E+04 0.1900020949E+02 + 29 0.1661533363E+03 -0.1678695916E+04 0.1900102898E+02 + 29 0.1661974441E+03 -0.1678564658E+04 0.1899831013E+02 + 29 0.1661666084E+03 -0.1678529145E+04 0.1900029567E+02 + 29 0.1661931859E+03 -0.1678494806E+04 0.1900178548E+02 + 29 0.1661662093E+03 -0.1678932035E+04 0.1899533624E+02 + 29 0.1661377960E+03 -0.1678633143E+04 0.1899996583E+02 + 29 0.1661796813E+03 -0.1678631304E+04 0.1899961681E+02 + 29 0.1661934344E+03 -0.1678293095E+04 0.1900178288E+02 + 29 0.1661981118E+03 -0.1678656219E+04 0.1899786038E+02 + 29 0.1661623854E+03 -0.1678965693E+04 0.1899618656E+02 + 29 0.1661954902E+03 -0.1678550183E+04 0.1900065196E+02 + 29 0.1661913678E+03 -0.1678890160E+04 0.1899587045E+02 + 29 0.1662599200E+03 -0.1678174669E+04 0.1900234537E+02 + 29 0.1661706377E+03 -0.1678578261E+04 0.1899898335E+02 + 29 0.1662392675E+03 -0.1678608512E+04 0.1899730174E+02 + 29 0.1661888601E+03 -0.1678393916E+04 0.1900261693E+02 + 29 0.1661681062E+03 -0.1678601393E+04 0.1899810006E+02 + 29 0.1662210225E+03 -0.1678503512E+04 0.1899927615E+02 + 29 0.1662034683E+03 -0.1678252390E+04 0.1900442639E+02 + 29 0.1662622541E+03 -0.1678221781E+04 0.1900080939E+02 + 29 0.1661918313E+03 -0.1678475117E+04 0.1899988452E+02 + 29 0.1662782568E+03 -0.1677990655E+04 0.1900323896E+02 + 29 0.1661783160E+03 -0.1678426377E+04 0.1900192790E+02 + 29 0.1661948715E+03 -0.1678259032E+04 0.1900364832E+02 + 29 0.1661418326E+03 -0.1678657548E+04 0.1899651747E+02 + 29 0.1661312972E+03 -0.1678813324E+04 0.1899707785E+02 + 29 0.1662223796E+03 -0.1678652066E+04 0.1899934149E+02 + 29 0.1661642831E+03 -0.1678816923E+04 0.1899750182E+02 + 29 0.1661543967E+03 -0.1678718482E+04 0.1899526983E+02 + 29 0.1663070688E+03 -0.1678329121E+04 0.1900230080E+02 + 29 0.1662125741E+03 -0.1678240221E+04 0.1900313439E+02 + 29 0.1661576396E+03 -0.1678722157E+04 0.1899682524E+02 + 29 0.1662171833E+03 -0.1678449476E+04 0.1900016812E+02 + 29 0.1661719819E+03 -0.1678564264E+04 0.1900043228E+02 + 29 0.1662120976E+03 -0.1678687806E+04 0.1899888525E+02 + 29 0.1662116440E+03 -0.1678497563E+04 0.1899878836E+02 + 29 0.1662442731E+03 -0.1678242892E+04 0.1900226233E+02 + 29 0.1661505944E+03 -0.1678692916E+04 0.1899655828E+02 + 29 0.1661520936E+03 -0.1678365497E+04 0.1900347449E+02 + 29 0.1662348795E+03 -0.1678279088E+04 0.1899979660E+02 + 29 0.1662306214E+03 -0.1678418508E+04 0.1900000523E+02 + 29 0.1661842441E+03 -0.1678388455E+04 0.1900107748E+02 + 29 0.1661997131E+03 -0.1678480458E+04 0.1899816934E+02 + 29 0.1663195260E+03 -0.1677987847E+04 0.1900210268E+02 + 29 0.1662477888E+03 -0.1678213622E+04 0.1900146287E+02 + 29 0.1662175243E+03 -0.1678207283E+04 0.1900161706E+02 + 29 0.1661817705E+03 -0.1678428474E+04 0.1900074952E+02 + 29 0.1662282824E+03 -0.1678262857E+04 0.1900105583E+02 + 29 0.1663012798E+03 -0.1678213154E+04 0.1900008945E+02 + 29 0.1662351558E+03 -0.1678065301E+04 0.1900294313E+02 + 29 0.1662224557E+03 -0.1678378552E+04 0.1899936396E+02 + 29 0.1662230141E+03 -0.1678530993E+04 0.1899707762E+02 + 29 0.1661834332E+03 -0.1678193587E+04 0.1900319313E+02 + 29 0.1661496980E+03 -0.1678659025E+04 0.1899668559E+02 + 29 0.1662105082E+03 -0.1678267011E+04 0.1899951845E+02 + 29 0.1661535021E+03 -0.1678769451E+04 0.1899672319E+02 + 29 0.1662138854E+03 -0.1678139110E+04 0.1900421147E+02 + 29 0.1662019437E+03 -0.1678336999E+04 0.1900042868E+02 + 29 0.1663042253E+03 -0.1677872776E+04 0.1900322366E+02 + 29 0.1661891404E+03 -0.1678301879E+04 0.1900222114E+02 + 29 0.1661884492E+03 -0.1678674363E+04 0.1899825612E+02 + 29 0.1662814001E+03 -0.1678313616E+04 0.1900127165E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9700000000E+02, Etot,Ep,Ek (eV) = -0.3576785179E+06 -0.3576792380E+06 0.7201009660E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9700000000E+02 0.77374E+02 0.30000E+03 0.31265E+03 0.10000E+03 0.30327E+05 + TOTAL MOMENTUM + 0.71236E+00 -0.64856E+00 0.29603E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.5046895703E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726482E+03 0.490360E-01 0.267096E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.490285E-01 0.726433E+03 -0.285320E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.266951E-01 -0.285340E+00 0.727316E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628338293E-02 -0.3123791629E-06 -0.1701176211E-06 + -0.3123791629E-06 -0.4628030552E-02 0.1817808263E-05 + -0.1701176211E-06 0.1817808263E-05 -0.4633653352E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002617674711463 0.996952456829712 0.989372890925489 1 1 1 + 29 0.161508217074072 0.155544795062180 0.989855880131696 1 1 1 + 29 0.161738227131482 0.992205946085803 0.249170590316052 1 1 1 + 29 0.998451116763987 0.167287269456861 0.256526944585928 1 1 1 + 29 0.978575126199368 0.000834749448339 0.482081483444656 1 1 1 + 29 0.168179358766977 0.151810386107179 0.512980333562886 1 1 1 + 29 0.176578796099633 0.995449853183002 0.754472230114871 1 1 1 + 29 0.992541469679451 0.154768341842764 0.740542746881014 1 1 1 + 29 0.992318426902542 0.323572660315145 0.019250505723802 1 1 1 + 29 0.157301116968212 0.484787012158657 0.016351910393472 1 1 1 + 29 0.164101305708405 0.335464978787282 0.284041216434234 1 1 1 + 29 0.006719903957635 0.508360836045816 0.271073526418501 1 1 1 + 29 0.996676851841970 0.331388069319570 0.502625053215499 1 1 1 + 29 0.171400397342773 0.502997750717121 0.529799001429768 1 1 1 + 29 0.179678949400634 0.320567842514303 0.747354429729920 1 1 1 + 29 0.998308915048008 0.494434272860965 0.771244442457712 1 1 1 + 29 0.994008104450347 0.675190172086897 0.007614764834317 1 1 1 + 29 0.168426184874748 0.834080142381739 0.998961291374956 1 1 1 + 29 0.173642811182836 0.668839192086095 0.276919853273711 1 1 1 + 29 0.006276477886990 0.820721512831390 0.263602094844486 1 1 1 + 29 0.000637953432419 0.663260983435057 0.527131476085785 1 1 1 + 29 0.179536241855027 0.826518694194352 0.526365704924213 1 1 1 + 29 0.166685328283677 0.654982404595105 0.779905632810150 1 1 1 + 29 0.003653488169351 0.843127606152955 0.738833846826093 1 1 1 + 29 0.328409336304006 0.004665940068914 0.010253830080233 1 1 1 + 29 0.501749943136201 0.163141708751344 0.981987290622460 1 1 1 + 29 0.500574595949270 0.010439080766714 0.253116255199898 1 1 1 + 29 0.332065434961818 0.162725126028241 0.263725730768776 1 1 1 + 29 0.345672231980921 0.001995675098962 0.495902401949562 1 1 1 + 29 0.510042900906636 0.177120582025610 0.505342426198651 1 1 1 + 29 0.513516345591109 0.006674503127312 0.728416037668641 1 1 1 + 29 0.342693057956044 0.163509430836392 0.737591222975307 1 1 1 + 29 0.328351058931091 0.317730769071488 0.017288627778883 1 1 1 + 29 0.499720756879125 0.505614718903109 0.015776201785164 1 1 1 + 29 0.501930944841719 0.325333411925812 0.239601444141657 1 1 1 + 29 0.330425391402263 0.497017428185332 0.256124357097849 1 1 1 + 29 0.348673085839007 0.328055988627884 0.510847455360257 1 1 1 + 29 0.503747004126843 0.502975907106129 0.507037911607402 1 1 1 + 29 0.498182674723209 0.336382181585220 0.774148236493704 1 1 1 + 29 0.326084396335019 0.498972944681938 0.809617231257376 1 1 1 + 29 0.329408870821572 0.669941732345407 0.027827146339528 1 1 1 + 29 0.507663298366752 0.829551286367450 0.014844326036604 1 1 1 + 29 0.499997551505313 0.666554263863781 0.276806121184097 1 1 1 + 29 0.337309380321742 0.840614295060431 0.251732424405783 1 1 1 + 29 0.331823656425885 0.657518918726119 0.546897193882911 1 1 1 + 29 0.505511371334331 0.824951720574836 0.507865530275894 1 1 1 + 29 0.504505377171637 0.662457685421994 0.774803293790150 1 1 1 + 29 0.344378073992594 0.836314124709785 0.774557901118408 1 1 1 + 29 0.666418782199409 0.998899788096044 0.986020982987564 1 1 1 + 29 0.838658161349277 0.160157815881313 0.984419905137083 1 1 1 + 29 0.824502796578860 0.009090393981400 0.246416376636073 1 1 1 + 29 0.664873403276338 0.167099796456142 0.228028299372046 1 1 1 + 29 0.672186922441120 0.004960500720113 0.492980243504852 1 1 1 + 29 0.826879973863053 0.179802093238891 0.499779919871101 1 1 1 + 29 0.830977798879975 0.001371026234674 0.744168742652370 1 1 1 + 29 0.676814214139351 0.172963866018517 0.739593536838729 1 1 1 + 29 0.677213081430566 0.345412442110095 0.995892905930150 1 1 1 + 29 0.842375852809761 0.498261549378380 0.026871658490176 1 1 1 + 29 0.826201963195781 0.325326499632669 0.259868648397749 1 1 1 + 29 0.668976065079702 0.500176190497214 0.251227441308207 1 1 1 + 29 0.666673574541038 0.346560120830965 0.501372746555308 1 1 1 + 29 0.830856182410225 0.497830766269679 0.483335486305764 1 1 1 + 29 0.834412070357118 0.336100632529700 0.753617312876540 1 1 1 + 29 0.675791336346823 0.505084919961803 0.759906987530190 1 1 1 + 29 0.666852962407613 0.666055284541059 0.008966041844259 1 1 1 + 29 0.825730764604612 0.844319710393775 0.002417743114069 1 1 1 + 29 0.830199745278912 0.664789460916513 0.245747819272595 1 1 1 + 29 0.669948748666267 0.830068355047527 0.259304015578899 1 1 1 + 29 0.664348673453669 0.664372840552321 0.503529923295197 1 1 1 + 29 0.821852330987856 0.827673485085272 0.502354700538958 1 1 1 + 29 0.840602404473774 0.671028042894316 0.757154640119805 1 1 1 + 29 0.662315417989929 0.817012370367695 0.739362822074950 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002617674711463 -0.003047543170287 -0.010627109074511 1 1 1 + 29 0.161508217074071 0.155544795062180 -0.010144119868304 1 1 1 + 29 0.161738227131482 -0.007794053914198 0.249170590316052 1 1 1 + 29 -0.001548883236015 0.167287269456862 0.256526944585928 1 1 1 + 29 -0.021424873800632 0.000834749448339 0.482081483444656 1 1 1 + 29 0.168179358766976 0.151810386107178 0.512980333562885 1 1 1 + 29 0.176578796099634 -0.004550146816998 0.754472230114871 1 1 1 + 29 -0.007458530320548 0.154768341842763 0.740542746881015 1 1 1 + 29 -0.007681573097458 0.323572660315144 0.019250505723803 1 1 1 + 29 0.157301116968212 0.484787012158657 0.016351910393471 1 1 1 + 29 0.164101305708405 0.335464978787282 0.284041216434234 1 1 1 + 29 0.006719903957636 0.508360836045817 0.271073526418500 1 1 1 + 29 -0.003323148158031 0.331388069319571 0.502625053215498 1 1 1 + 29 0.171400397342773 0.502997750717122 0.529799001429770 1 1 1 + 29 0.179678949400634 0.320567842514304 0.747354429729920 1 1 1 + 29 -0.001691084951993 0.494434272860965 0.771244442457712 1 1 1 + 29 -0.005991895549652 0.675190172086897 0.007614764834317 1 1 1 + 29 0.168426184874749 0.834080142381740 -0.001038708625045 1 1 1 + 29 0.173642811182835 0.668839192086096 0.276919853273711 1 1 1 + 29 0.006276477886989 0.820721512831389 0.263602094844485 1 1 1 + 29 0.000637953432420 0.663260983435058 0.527131476085784 1 1 1 + 29 0.179536241855027 0.826518694194352 0.526365704924212 1 1 1 + 29 0.166685328283677 0.654982404595105 0.779905632810150 1 1 1 + 29 0.003653488169349 0.843127606152955 0.738833846826093 1 1 1 + 29 0.328409336304006 0.004665940068913 0.010253830080234 1 1 1 + 29 0.501749943136200 0.163141708751343 -0.018012709377538 1 1 1 + 29 0.500574595949270 0.010439080766712 0.253116255199898 1 1 1 + 29 0.332065434961818 0.162725126028240 0.263725730768776 1 1 1 + 29 0.345672231980921 0.001995675098964 0.495902401949562 1 1 1 + 29 0.510042900906635 0.177120582025609 0.505342426198651 1 1 1 + 29 0.513516345591109 0.006674503127312 0.728416037668641 1 1 1 + 29 0.342693057956044 0.163509430836392 0.737591222975309 1 1 1 + 29 0.328351058931090 0.317730769071488 0.017288627778882 1 1 1 + 29 0.499720756879126 0.505614718903110 0.015776201785165 1 1 1 + 29 0.501930944841719 0.325333411925812 0.239601444141657 1 1 1 + 29 0.330425391402263 0.497017428185333 0.256124357097848 1 1 1 + 29 0.348673085839007 0.328055988627883 0.510847455360257 1 1 1 + 29 0.503747004126844 0.502975907106129 0.507037911607402 1 1 1 + 29 0.498182674723209 0.336382181585220 0.774148236493704 1 1 1 + 29 0.326084396335019 0.498972944681936 0.809617231257375 1 1 1 + 29 0.329408870821572 0.669941732345408 0.027827146339528 1 1 1 + 29 0.507663298366752 0.829551286367449 0.014844326036605 1 1 1 + 29 0.499997551505314 0.666554263863781 0.276806121184097 1 1 1 + 29 0.337309380321741 0.840614295060431 0.251732424405784 1 1 1 + 29 0.331823656425885 0.657518918726117 0.546897193882910 1 1 1 + 29 0.505511371334331 0.824951720574837 0.507865530275894 1 1 1 + 29 0.504505377171636 0.662457685421995 0.774803293790149 1 1 1 + 29 0.344378073992594 0.836314124709784 0.774557901118407 1 1 1 + 29 0.666418782199408 -0.001100211903956 -0.013979017012436 1 1 1 + 29 0.838658161349278 0.160157815881313 -0.015580094862918 1 1 1 + 29 0.824502796578861 0.009090393981400 0.246416376636074 1 1 1 + 29 0.664873403276338 0.167099796456142 0.228028299372046 1 1 1 + 29 0.672186922441121 0.004960500720113 0.492980243504853 1 1 1 + 29 0.826879973863054 0.179802093238890 0.499779919871101 1 1 1 + 29 0.830977798879975 0.001371026234675 0.744168742652369 1 1 1 + 29 0.676814214139352 0.172963866018518 0.739593536838727 1 1 1 + 29 0.677213081430567 0.345412442110096 -0.004107094069849 1 1 1 + 29 0.842375852809762 0.498261549378379 0.026871658490177 1 1 1 + 29 0.826201963195781 0.325326499632670 0.259868648397749 1 1 1 + 29 0.668976065079702 0.500176190497214 0.251227441308208 1 1 1 + 29 0.666673574541038 0.346560120830965 0.501372746555308 1 1 1 + 29 0.830856182410225 0.497830766269679 0.483335486305765 1 1 1 + 29 0.834412070357118 0.336100632529701 0.753617312876542 1 1 1 + 29 0.675791336346822 0.505084919961802 0.759906987530190 1 1 1 + 29 0.666852962407612 0.666055284541059 0.008966041844259 1 1 1 + 29 0.825730764604612 0.844319710393773 0.002417743114069 1 1 1 + 29 0.830199745278912 0.664789460916513 0.245747819272595 1 1 1 + 29 0.669948748666265 0.830068355047527 0.259304015578900 1 1 1 + 29 0.664348673453669 0.664372840552320 0.503529923295197 1 1 1 + 29 0.821852330987855 0.827673485085273 0.502354700538957 1 1 1 + 29 0.840602404473774 0.671028042894315 0.757154640119805 1 1 1 + 29 0.662315417989928 0.817012370367694 0.739362822074949 1 1 1 + Force (-force, eV/Angstrom) + 29 0.370116087536685 0.192420020455844 -0.732629234356738 + 29 -0.017994451611438 -0.765841782227720 -0.530382851903051 + 29 0.060803842098542 -0.309870072090240 -0.558468780640044 + 29 -0.252469794583968 0.330211500239599 0.134362821349389 + 29 -0.954448368874247 0.296298208697725 -0.383846929764486 + 29 0.357817529740519 -0.324615776080932 0.614348733900834 + 29 0.171568466025167 -0.103647542343102 0.369870503730248 + 29 -0.729637064023770 -0.703394411574324 0.053193002756765 + 29 -0.604318410575169 -0.284972402420712 0.465304913905157 + 29 0.017215557894741 -0.238379521008567 -0.311438801081303 + 29 -0.396564514308908 0.424033817399977 0.487985036565772 + 29 -0.001175700082087 0.209329668984501 0.211748033458087 + 29 -0.316656132162460 -0.223307844699094 -0.539413035935634 + 29 0.095485918902593 0.613427339191970 0.306501950845221 + 29 0.866848265695606 -0.390132187177245 -0.184296388109016 + 29 -0.042015656227427 0.079744134480339 0.376443149065753 + 29 -0.462187111448207 0.226695162308476 0.112524529854506 + 29 0.254328193035213 0.242016050170253 -0.350887534287515 + 29 0.001480093159918 0.150940744001729 0.221168404102738 + 29 0.425390065709806 -0.546402205203525 -0.159688890808624 + 29 -0.205690339673179 -0.102473071509980 0.486100671095480 + 29 0.143013509711418 -0.305597351935357 0.494847045481611 + 29 0.378717807997639 -0.784602502307672 0.055699319353097 + 29 0.359000678319392 0.406434422737847 -0.330441844990275 + 29 -0.766879302671537 0.036379664785449 0.169623346815178 + 29 -0.139384073351727 0.121008028489694 -0.580968068954371 + 29 -0.467727667423146 0.629292933080085 0.314230716945005 + 29 0.280778794252789 -0.277546938353873 0.217619410610020 + 29 0.487705755901260 0.572848903763776 -0.419702962806058 + 29 -0.222115167866221 0.250915452534661 0.426933340222841 + 29 0.345414420490249 0.660624987019822 -0.670190401954523 + 29 0.275940144873492 0.301450530092640 -0.768808567462762 + 29 0.179229369634845 -0.233965318571039 0.099011351056545 + 29 -0.240016661671179 0.350368605059175 -0.319900681142400 + 29 -0.099298079965724 -0.511401312540023 -0.204665960310528 + 29 -0.184816887360197 0.159891136664929 -0.395786965240420 + 29 0.642536649777660 -0.835205464832212 0.427024581583121 + 29 0.402034836965754 0.421806063292496 -0.320691123385326 + 29 -0.312751895317267 -0.447396111289542 0.523417721109798 + 29 -0.535301424057092 0.323916559112255 1.316477533218491 + 29 -0.391710684062003 -0.012500093914001 0.262477092863849 + 29 0.213162102602781 -0.409532569635396 0.020447858396471 + 29 0.476388954956856 0.096578318109997 0.900913595583148 + 29 -0.004385137607249 0.310703052727846 -0.425582139050389 + 29 -0.547961679539033 -0.211096903917683 0.749547404478927 + 29 0.775616212700849 -0.623772849692744 0.082444538059166 + 29 0.584454896332685 0.180589965089026 0.504165631898437 + 29 -0.123665605892202 0.106596596162280 0.467268600454326 + 29 0.281305281467303 -0.035275318308686 -0.223213510566539 + 29 0.469431267811903 -0.316637451549111 -0.732924929267955 + 29 -0.357766693192579 0.428058240014684 0.335835621877665 + 29 -0.051946584299807 -0.175922243987373 -0.371166866463990 + 29 0.260100734411322 0.154745474597793 -0.004272950530572 + 29 -0.118941798801778 0.827646407283621 0.125227481272484 + 29 0.308957433187773 0.629589501177720 0.164286278228574 + 29 0.689470618393054 -0.088227882664598 -0.681710940752218 + 29 0.525280002080844 0.809338018853428 -0.245704396676243 + 29 0.067848191071935 -0.121932330638715 0.738089464966052 + 29 -0.387046185268032 -0.375088383650225 0.718271844618918 + 29 0.561876633442538 -0.049723666811503 0.048507712093454 + 29 0.410230730067433 0.565298636431623 -0.342704988584809 + 29 -0.402431398722180 -0.407097568742927 -1.105395795470895 + 29 -0.319439285742312 -0.215586648239012 0.049696066225425 + 29 0.143123061693265 -0.019321996383291 0.177638677790319 + 29 -0.408015027969130 0.015709618193972 -0.054453420138893 + 29 -0.471457177476275 0.669535945557433 0.111594774486315 + 29 -0.308800187137634 -0.547359910441504 -0.567671389934045 + 29 0.392859018787207 -0.429267114954554 0.338936462107002 + 29 -0.527904742494643 0.648394901111569 -0.021174837144860 + 29 -1.025316914232870 -0.190397209576900 0.121107046526555 + 29 0.462450992139142 0.324071231504643 -0.214795960663818 + 29 -0.355062806892200 -1.180973449456420 -1.036189040701483 + Velocity (bohr/fs) + 29 0.000696642086552 -0.000990241383377 -0.000535294113677 + 29 0.002238501144987 -0.004331222170839 0.002122461322053 + 29 0.000885512793003 0.002647182212856 0.002812747090642 + 29 -0.002731126278608 -0.000977676604301 -0.001448950762207 + 29 0.001908864263730 0.000192543208178 0.001008078030577 + 29 0.000524420500355 -0.000409884058848 0.001198488291130 + 29 0.000272606238807 0.001677292235612 0.003290817171599 + 29 -0.002165221696032 -0.000618145582626 0.001731319438100 + 29 0.000025418313307 0.003378588630809 -0.000682159811106 + 29 0.002381006581325 0.000681172772935 -0.000670488733021 + 29 -0.000771380330487 -0.000886783018912 -0.001377243446719 + 29 0.000282447709595 -0.001321155223310 0.001167013353212 + 29 -0.000613637471677 -0.000107069222742 0.000913821296761 + 29 0.002845989723981 -0.000338431907277 -0.000789926448429 + 29 -0.004733875741772 -0.003188072846272 0.002455946292379 + 29 0.002755931576954 0.001648082328378 0.000993233067210 + 29 0.000987740510318 -0.001960988971317 0.002576458822086 + 29 0.001496643515257 0.001651184947177 0.001424944559686 + 29 -0.000508421354718 -0.000047909382907 -0.000516756932839 + 29 0.002042715994895 -0.000173219162509 -0.000201210111610 + 29 0.001257845219161 0.001635941482647 0.000243288790037 + 29 -0.001017491250752 -0.000385194252536 0.003770716203179 + 29 0.003381786470651 0.002340409296319 0.002099507505884 + 29 0.000699010339288 -0.003452360044359 0.003458322456071 + 29 -0.001082434717812 -0.002737717011011 -0.002104330385922 + 29 -0.001333805950348 0.001093461596804 0.003762062278022 + 29 -0.001016945547541 0.001958401924954 0.002535801598792 + 29 0.001767093115487 0.000271705344377 -0.002614078228628 + 29 -0.000813775809471 -0.004068125387960 0.001306688648382 + 29 0.000024329139623 -0.000129990103655 0.001735993500836 + 29 -0.001022911648572 0.002740578929942 0.003287030552378 + 29 -0.001006357925417 0.001629190155479 0.000222528884404 + 29 -0.000180575201580 0.001140561433170 -0.000695653710903 + 29 -0.000023533142923 0.003518372136945 0.000382487853820 + 29 -0.001120979273489 0.000075268530256 0.004210842660331 + 29 -0.000004583503677 -0.002435014664242 0.000300528653211 + 29 -0.000787443640712 -0.001388660646384 0.001689673540921 + 29 0.002704990760141 0.003242787394382 0.000688218100326 + 29 -0.000896559204564 0.000545432721617 -0.001583333297467 + 29 -0.001769343752591 0.001088807914826 0.000597059166262 + 29 -0.002342766382634 -0.002335807081949 -0.001205255561312 + 29 -0.000304582892054 0.000877738667200 -0.000519153927543 + 29 -0.000192941714424 -0.000387297833813 -0.001272622061821 + 29 0.001355213021928 -0.001547028696864 -0.001998231413652 + 29 -0.001342477978809 0.001722971732141 0.001658566332922 + 29 0.000020078429484 -0.002497735177616 0.001432510500621 + 29 0.001907433802033 0.000373695049444 -0.000971845231026 + 29 -0.001454257644548 0.000626362727446 0.000554978255704 + 29 0.001062914652998 -0.001223140935713 0.001856960099782 + 29 -0.000813287610215 0.001938628730786 -0.002462136599546 + 29 0.002989532395070 -0.000690767677652 0.002473273673496 + 29 0.004511935565818 0.001307759865646 -0.001943832358783 + 29 -0.002393700383856 -0.001497711233964 0.000967720088601 + 29 0.001318965302227 -0.000570062379775 -0.001017208916407 + 29 0.002358172209284 0.001802427889966 0.000476987124977 + 29 -0.002249513565589 -0.002843165489827 -0.002008765014536 + 29 -0.002173785649421 0.002574611776450 0.000631015990685 + 29 -0.002200999095279 -0.000304217455060 -0.000483960417818 + 29 0.003545665460889 0.001649363348905 -0.000562423417196 + 29 0.002059143427672 -0.002600053341122 0.003061810766938 + 29 0.000391917868002 -0.001383424419983 -0.002162240225129 + 29 -0.001223374005935 0.001848976807931 0.003886747396192 + 29 0.000721886634670 -0.001098614571801 -0.000983033193158 + 29 0.002132502769796 -0.002520428151188 0.004139615138421 + 29 -0.002012587551632 0.000405102568631 0.004712694825972 + 29 -0.000693693778587 -0.001134845352228 -0.003645009603491 + 29 0.001431861195606 -0.001971266793576 0.002573068091215 + 29 0.000820025123499 -0.002015464383405 -0.002731153822079 + 29 -0.001978780937725 -0.000070798119893 0.002259171387790 + 29 -0.002109009422291 0.002555369766398 0.001051320335815 + 29 0.001588765249066 -0.001517813655999 -0.001409950214508 + 29 0.000201068311497 -0.002251649513503 -0.001448737692805 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459068E+06 + 29 0.1662233656E+03 -0.1678523544E+04 0.1899789036E+02 + 29 0.1662147340E+03 -0.1678750006E+04 0.1899743256E+02 + 29 0.1661518623E+03 -0.1678719718E+04 0.1899865642E+02 + 29 0.1661634587E+03 -0.1678413482E+04 0.1900257020E+02 + 29 0.1661960618E+03 -0.1678536179E+04 0.1900200225E+02 + 29 0.1661486418E+03 -0.1678487446E+04 0.1900159908E+02 + 29 0.1662705611E+03 -0.1678175393E+04 0.1900367531E+02 + 29 0.1662326530E+03 -0.1678595894E+04 0.1899685811E+02 + 29 0.1661781158E+03 -0.1678723608E+04 0.1899801983E+02 + 29 0.1662430117E+03 -0.1678553902E+04 0.1900028638E+02 + 29 0.1661529369E+03 -0.1678704906E+04 0.1900103260E+02 + 29 0.1661961650E+03 -0.1678560290E+04 0.1899824280E+02 + 29 0.1661664872E+03 -0.1678528366E+04 0.1900028667E+02 + 29 0.1661917286E+03 -0.1678496050E+04 0.1900170550E+02 + 29 0.1661649645E+03 -0.1678943671E+04 0.1899539188E+02 + 29 0.1661372295E+03 -0.1678637355E+04 0.1899993700E+02 + 29 0.1661788988E+03 -0.1678633346E+04 0.1899959321E+02 + 29 0.1661946157E+03 -0.1678293745E+04 0.1900179603E+02 + 29 0.1661978635E+03 -0.1678656003E+04 0.1899784951E+02 + 29 0.1661623691E+03 -0.1678971997E+04 0.1899622896E+02 + 29 0.1661956663E+03 -0.1678549152E+04 0.1900066227E+02 + 29 0.1661912561E+03 -0.1678888360E+04 0.1899588980E+02 + 29 0.1662611431E+03 -0.1678168471E+04 0.1900238523E+02 + 29 0.1661701617E+03 -0.1678571759E+04 0.1899895934E+02 + 29 0.1662410483E+03 -0.1678598552E+04 0.1899736568E+02 + 29 0.1661875611E+03 -0.1678392513E+04 0.1900253164E+02 + 29 0.1661681866E+03 -0.1678602920E+04 0.1899808912E+02 + 29 0.1662201037E+03 -0.1678506987E+04 0.1899931734E+02 + 29 0.1662011966E+03 -0.1678256883E+04 0.1900435317E+02 + 29 0.1662638212E+03 -0.1678214123E+04 0.1900085690E+02 + 29 0.1661916520E+03 -0.1678477104E+04 0.1899984617E+02 + 29 0.1662793197E+03 -0.1677991005E+04 0.1900325648E+02 + 29 0.1661784251E+03 -0.1678421380E+04 0.1900189255E+02 + 29 0.1661941066E+03 -0.1678261618E+04 0.1900360733E+02 + 29 0.1661413082E+03 -0.1678661500E+04 0.1899655279E+02 + 29 0.1661309615E+03 -0.1678816849E+04 0.1899711071E+02 + 29 0.1662221149E+03 -0.1678649840E+04 0.1899935303E+02 + 29 0.1661641395E+03 -0.1678815611E+04 0.1899742725E+02 + 29 0.1661533160E+03 -0.1678717944E+04 0.1899523233E+02 + 29 0.1663089296E+03 -0.1678329104E+04 0.1900234719E+02 + 29 0.1662137799E+03 -0.1678245458E+04 0.1900319512E+02 + 29 0.1661574729E+03 -0.1678721626E+04 0.1899680594E+02 + 29 0.1662171701E+03 -0.1678448894E+04 0.1900019410E+02 + 29 0.1661712106E+03 -0.1678563610E+04 0.1900038910E+02 + 29 0.1662129621E+03 -0.1678695124E+04 0.1899895303E+02 + 29 0.1662118748E+03 -0.1678498706E+04 0.1899876049E+02 + 29 0.1662448073E+03 -0.1678247136E+04 0.1900229000E+02 + 29 0.1661511506E+03 -0.1678689310E+04 0.1899661005E+02 + 29 0.1661515013E+03 -0.1678367061E+04 0.1900344205E+02 + 29 0.1662352238E+03 -0.1678274145E+04 0.1899977809E+02 + 29 0.1662297056E+03 -0.1678428730E+04 0.1900004033E+02 + 29 0.1661830385E+03 -0.1678397191E+04 0.1900104766E+02 + 29 0.1661986675E+03 -0.1678481401E+04 0.1899813444E+02 + 29 0.1663195086E+03 -0.1677982221E+04 0.1900204863E+02 + 29 0.1662495204E+03 -0.1678215213E+04 0.1900150557E+02 + 29 0.1662172716E+03 -0.1678205134E+04 0.1900156354E+02 + 29 0.1661824188E+03 -0.1678425356E+04 0.1900073870E+02 + 29 0.1662290248E+03 -0.1678265019E+04 0.1900109668E+02 + 29 0.1663014326E+03 -0.1678203657E+04 0.1900006647E+02 + 29 0.1662367615E+03 -0.1678065140E+04 0.1900296452E+02 + 29 0.1662226172E+03 -0.1678382194E+04 0.1899938392E+02 + 29 0.1662223886E+03 -0.1678523012E+04 0.1899705812E+02 + 29 0.1661827597E+03 -0.1678194670E+04 0.1900312495E+02 + 29 0.1661498883E+03 -0.1678658722E+04 0.1899675453E+02 + 29 0.1662105930E+03 -0.1678261025E+04 0.1899947451E+02 + 29 0.1661530862E+03 -0.1678772165E+04 0.1899671691E+02 + 29 0.1662133732E+03 -0.1678143782E+04 0.1900416425E+02 + 29 0.1662016552E+03 -0.1678341963E+04 0.1900046958E+02 + 29 0.1663064343E+03 -0.1677868344E+04 0.1900328595E+02 + 29 0.1661888357E+03 -0.1678298623E+04 0.1900212680E+02 + 29 0.1661880846E+03 -0.1678674879E+04 0.1899827898E+02 + 29 0.1662845000E+03 -0.1678324348E+04 0.1900140322E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9800000000E+02, Etot,Ep,Ek (eV) = -0.3576785864E+06 -0.3576792369E+06 0.6505749837E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9800000000E+02 0.69904E+02 0.30000E+03 0.31018E+03 0.10000E+03 0.30397E+05 + TOTAL MOMENTUM + 0.67762E+00 -0.61606E+00 0.28144E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.4100663093E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726478E+03 0.509915E-01 0.246870E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.509940E-01 0.726424E+03 -0.287740E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.247164E-01 -0.287686E+00 0.727299E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628315250E-02 -0.3248692973E-06 -0.1573718956E-06 + -0.3248692973E-06 -0.4627973384E-02 0.1832990169E-05 + -0.1573718956E-06 0.1832990169E-05 -0.4633543501E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002648165567431 0.996904094494473 0.989342446033703 1 1 1 + 29 0.161614629151768 0.155344496004991 0.990012604679793 1 1 1 + 29 0.161779847280924 0.992333802428688 0.249376772481175 1 1 1 + 29 0.998323204382997 0.167238540803452 0.256422339663663 1 1 1 + 29 0.978672430855158 0.000841821022627 0.482157303879306 1 1 1 + 29 0.168201758309523 0.151793192853677 0.513059252005948 1 1 1 + 29 0.176590540778176 0.995530217042352 0.754702730112998 1 1 1 + 29 0.992443761542165 0.154743907078368 0.740665496533927 1 1 1 + 29 0.992323856854471 0.323735070596274 0.019197043825830 1 1 1 + 29 0.157414049297528 0.484821020770962 0.016307421723556 1 1 1 + 29 0.164067451029400 0.335419910210611 0.283938011872597 1 1 1 + 29 0.006733323080489 0.508296643415050 0.271154423315846 1 1 1 + 29 0.996649928544344 0.331384546070554 0.502695791218213 1 1 1 + 29 0.171534860583937 0.502977394904257 0.529739528833187 1 1 1 + 29 0.179448122465091 0.320419195846383 0.747531277837267 1 1 1 + 29 0.998440063116869 0.494511968236437 0.771311236085892 1 1 1 + 29 0.994058233212969 0.675095478141072 0.007797084688226 1 1 1 + 29 0.168495469761458 0.834156851093145 0.999066456197507 1 1 1 + 29 0.173618660472441 0.668835862503743 0.276880730714946 1 1 1 + 29 0.006370495449935 0.820717106545462 0.263589438244390 1 1 1 + 29 0.000699114607107 0.663339375710880 0.527143708075076 1 1 1 + 29 0.179486930927975 0.826502540334678 0.526629074038359 1 1 1 + 29 0.166843252438460 0.655099012544126 0.780054579111843 1 1 1 + 29 0.003684169148473 0.842960844335317 0.739083617634017 1 1 1 + 29 0.328363300256949 0.004535696231444 0.010102178404596 1 1 1 + 29 0.501687586697945 0.163192781807684 0.982261320317879 1 1 1 + 29 0.500529578880334 0.010527670108465 0.253293565055867 1 1 1 + 29 0.332147376232261 0.162739966414714 0.263537270962548 1 1 1 + 29 0.345630184912716 0.001798513182932 0.495999865742442 1 1 1 + 29 0.510045608252012 0.177112656528761 0.505461591118303 1 1 1 + 29 0.513465362891208 0.006800012082437 0.728657170121694 1 1 1 + 29 0.342643346740168 0.163584679875803 0.737615130642736 1 1 1 + 29 0.328341232554621 0.317786559081384 0.017238044393104 1 1 1 + 29 0.499721316772469 0.505779326393716 0.015806796426710 1 1 1 + 29 0.501878413505615 0.325340559499058 0.239903492185977 1 1 1 + 29 0.330426465299914 0.496900693849691 0.256149909935531 1 1 1 + 29 0.348631207068526 0.327995890132805 0.510963320344703 1 1 1 + 29 0.503872630384493 0.503126930335279 0.507090289112965 1 1 1 + 29 0.498142290728207 0.336411205758818 0.774029982482813 1 1 1 + 29 0.326004126842921 0.499022378822563 0.809645955126838 1 1 1 + 29 0.329300371202143 0.669830913182329 0.027738554842770 1 1 1 + 29 0.507647346851134 0.829595824172213 0.014807136756441 1 1 1 + 29 0.499985061360025 0.666535199662234 0.276706039511794 1 1 1 + 29 0.337373757869722 0.840538669313666 0.251594568335023 1 1 1 + 29 0.331763743430157 0.657602202366467 0.547007462610041 1 1 1 + 29 0.505506904560620 0.824837484562041 0.507966691675721 1 1 1 + 29 0.504591859829323 0.662474166857391 0.774728792704512 1 1 1 + 29 0.344309888541458 0.836343120141985 0.774592529512729 1 1 1 + 29 0.666467284675173 0.998841958619147 0.986155578314625 1 1 1 + 29 0.838616265166036 0.160252076669698 0.984252230659127 1 1 1 + 29 0.824647242767972 0.009054604290892 0.246589006689728 1 1 1 + 29 0.665087997614071 0.167163119605678 0.227893747292972 1 1 1 + 29 0.672071449470733 0.004888306471144 0.493049210808101 1 1 1 + 29 0.826943430870628 0.179769242379871 0.499706160025813 1 1 1 + 29 0.831087608275523 0.001452207696838 0.744200992324746 1 1 1 + 29 0.676702586808182 0.172829486154681 0.739457615346307 1 1 1 + 29 0.677106197126258 0.345529031546430 0.995940423386359 1 1 1 + 29 0.842270872982709 0.498247956902389 0.026829453271094 1 1 1 + 29 0.826373019762473 0.325407434267647 0.259821062655750 1 1 1 + 29 0.669069908846149 0.500053084774479 0.251444999712351 1 1 1 + 29 0.666689316451708 0.346490484032321 0.501222340788467 1 1 1 + 29 0.830800907606641 0.497921402441197 0.483623893432150 1 1 1 + 29 0.834448578562674 0.336049975733879 0.753546778815490 1 1 1 + 29 0.675891589600511 0.504965382473475 0.760199955240786 1 1 1 + 29 0.666760253954776 0.666074409445355 0.009302258011371 1 1 1 + 29 0.825701121923505 0.844261147958804 0.002156970162756 1 1 1 + 29 0.830269889457117 0.664699688177810 0.245937027594450 1 1 1 + 29 0.669984938944466 0.829975658512421 0.259105945797200 1 1 1 + 29 0.664258407980171 0.664364947907757 0.503691046915719 1 1 1 + 29 0.821759358120474 0.827796147185428 0.502428307720111 1 1 1 + 29 0.840674609002688 0.670953710888885 0.757056472834547 1 1 1 + 29 0.662327446149731 0.816913712552864 0.739270502306066 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002648165567431 -0.003095905505527 -0.010657553966297 1 1 1 + 29 0.161614629151768 0.155344496004992 -0.009987395320206 1 1 1 + 29 0.161779847280925 -0.007666197571313 0.249376772481176 1 1 1 + 29 -0.001676795617004 0.167238540803453 0.256422339663664 1 1 1 + 29 -0.021327569144843 0.000841821022627 0.482157303879306 1 1 1 + 29 0.168201758309523 0.151793192853676 0.513059252005948 1 1 1 + 29 0.176590540778176 -0.004469782957648 0.754702730112998 1 1 1 + 29 -0.007556238457835 0.154743907078368 0.740665496533928 1 1 1 + 29 -0.007676143145529 0.323735070596273 0.019197043825830 1 1 1 + 29 0.157414049297528 0.484821020770962 0.016307421723556 1 1 1 + 29 0.164067451029400 0.335419910210611 0.283938011872597 1 1 1 + 29 0.006733323080490 0.508296643415051 0.271154423315846 1 1 1 + 29 -0.003350071455657 0.331384546070555 0.502695791218213 1 1 1 + 29 0.171534860583937 0.502977394904257 0.529739528833189 1 1 1 + 29 0.179448122465092 0.320419195846384 0.747531277837268 1 1 1 + 29 -0.001559936883132 0.494511968236436 0.771311236085892 1 1 1 + 29 -0.005941766787030 0.675095478141072 0.007797084688226 1 1 1 + 29 0.168495469761459 0.834156851093147 -0.000933543802493 1 1 1 + 29 0.173618660472440 0.668835862503743 0.276880730714946 1 1 1 + 29 0.006370495449934 0.820717106545462 0.263589438244390 1 1 1 + 29 0.000699114607108 0.663339375710882 0.527143708075076 1 1 1 + 29 0.179486930927975 0.826502540334678 0.526629074038358 1 1 1 + 29 0.166843252438459 0.655099012544126 0.780054579111843 1 1 1 + 29 0.003684169148471 0.842960844335317 0.739083617634017 1 1 1 + 29 0.328363300256949 0.004535696231444 0.010102178404597 1 1 1 + 29 0.501687586697945 0.163192781807683 -0.017738679682120 1 1 1 + 29 0.500529578880334 0.010527670108464 0.253293565055868 1 1 1 + 29 0.332147376232261 0.162739966414713 0.263537270962548 1 1 1 + 29 0.345630184912716 0.001798513182934 0.495999865742441 1 1 1 + 29 0.510045608252011 0.177112656528760 0.505461591118303 1 1 1 + 29 0.513465362891209 0.006800012082437 0.728657170121693 1 1 1 + 29 0.342643346740167 0.163584679875803 0.737615130642737 1 1 1 + 29 0.328341232554620 0.317786559081383 0.017238044393103 1 1 1 + 29 0.499721316772470 0.505779326393718 0.015806796426711 1 1 1 + 29 0.501878413505615 0.325340559499058 0.239903492185978 1 1 1 + 29 0.330426465299914 0.496900693849692 0.256149909935530 1 1 1 + 29 0.348631207068526 0.327995890132804 0.510963320344703 1 1 1 + 29 0.503872630384494 0.503126930335280 0.507090289112965 1 1 1 + 29 0.498142290728207 0.336411205758817 0.774029982482813 1 1 1 + 29 0.326004126842922 0.499022378822562 0.809645955126838 1 1 1 + 29 0.329300371202143 0.669830913182330 0.027738554842769 1 1 1 + 29 0.507647346851133 0.829595824172212 0.014807136756441 1 1 1 + 29 0.499985061360025 0.666535199662234 0.276706039511794 1 1 1 + 29 0.337373757869721 0.840538669313666 0.251594568335023 1 1 1 + 29 0.331763743430157 0.657602202366465 0.547007462610041 1 1 1 + 29 0.505506904560619 0.824837484562041 0.507966691675721 1 1 1 + 29 0.504591859829323 0.662474166857391 0.774728792704511 1 1 1 + 29 0.344309888541457 0.836343120141985 0.774592529512728 1 1 1 + 29 0.666467284675172 -0.001158041380852 -0.013844421685374 1 1 1 + 29 0.838616265166037 0.160252076669697 -0.015747769340874 1 1 1 + 29 0.824647242767973 0.009054604290892 0.246589006689728 1 1 1 + 29 0.665087997614071 0.167163119605678 0.227893747292973 1 1 1 + 29 0.672071449470735 0.004888306471144 0.493049210808101 1 1 1 + 29 0.826943430870628 0.179769242379870 0.499706160025813 1 1 1 + 29 0.831087608275523 0.001452207696838 0.744200992324745 1 1 1 + 29 0.676702586808184 0.172829486154683 0.739457615346306 1 1 1 + 29 0.677106197126259 0.345529031546431 -0.004059576613640 1 1 1 + 29 0.842270872982710 0.498247956902388 0.026829453271094 1 1 1 + 29 0.826373019762473 0.325407434267648 0.259821062655750 1 1 1 + 29 0.669069908846149 0.500053084774479 0.251444999712352 1 1 1 + 29 0.666689316451709 0.346490484032321 0.501222340788468 1 1 1 + 29 0.830800907606641 0.497921402441198 0.483623893432151 1 1 1 + 29 0.834448578562674 0.336049975733880 0.753546778815491 1 1 1 + 29 0.675891589600510 0.504965382473474 0.760199955240786 1 1 1 + 29 0.666760253954776 0.666074409445355 0.009302258011371 1 1 1 + 29 0.825701121923505 0.844261147958802 0.002156970162756 1 1 1 + 29 0.830269889457118 0.664699688177809 0.245937027594451 1 1 1 + 29 0.669984938944464 0.829975658512421 0.259105945797201 1 1 1 + 29 0.664258407980172 0.664364947907756 0.503691046915719 1 1 1 + 29 0.821759358120474 0.827796147185428 0.502428307720110 1 1 1 + 29 0.840674609002688 0.670953710888884 0.757056472834546 1 1 1 + 29 0.662327446149731 0.816913712552863 0.739270502306065 1 1 1 + Force (-force, eV/Angstrom) + 29 0.376734235150883 0.190375946455411 -0.740547276613880 + 29 -0.008817871217546 -0.785123663622651 -0.532065233273741 + 29 0.058960667456730 -0.297055510366779 -0.552353700548828 + 29 -0.262848950651246 0.323704387183945 0.135098067859762 + 29 -0.956333721783963 0.301789749203443 -0.388922349999788 + 29 0.357576312986950 -0.326838105880467 0.619366937187057 + 29 0.178640679574766 -0.095478020283975 0.386894725813347 + 29 -0.745377541308953 -0.708535694224083 0.057822943837379 + 29 -0.609392132958540 -0.272098854737141 0.462518154035219 + 29 0.026211328612268 -0.238658077434210 -0.321204963881238 + 29 -0.394188389170853 0.426461048639612 0.483549791245666 + 29 0.001062659277698 0.207722074552671 0.212421529704165 + 29 -0.322979188801362 -0.223268777549439 -0.536555081872521 + 29 0.103399069113783 0.613992810032063 0.298253193075746 + 29 0.858456665774561 -0.400281243247358 -0.179606607737605 + 29 -0.037813942189357 0.082794129972693 0.380547739164429 + 29 -0.462126469027352 0.223353732462058 0.116680631445726 + 29 0.261217440366544 0.247811564786590 -0.354716222250876 + 29 -0.001847057587100 0.151495202014185 0.216326707267160 + 29 0.429609532817113 -0.551032235829402 -0.162143690801904 + 29 -0.208611445487277 -0.094801670321707 0.488508518181029 + 29 0.142506700673129 -0.307505613952124 0.508223764407455 + 29 0.395840277769898 -0.779526712818315 0.063181685762201 + 29 0.361151727266271 0.396051878296841 -0.326138080471738 + 29 -0.781935035946889 0.027252026197595 0.155915104805313 + 29 -0.142746482683986 0.120148660849170 -0.573181100450578 + 29 -0.472687592444500 0.633931554290630 0.322217432938149 + 29 0.288092296445614 -0.271497816011910 0.205847764096449 + 29 0.485885276701375 0.557732012526459 -0.418549104678525 + 29 -0.216984089633748 0.253723675729749 0.433486572602808 + 29 0.347523062758344 0.675300770981711 -0.664028349802104 + 29 0.271650088144537 0.307156932544845 -0.770596101491170 + 29 0.176510505913181 -0.231563396721922 0.098161821139947 + 29 -0.240341260242468 0.366813071918250 -0.321546479152830 + 29 -0.102997809704129 -0.514547328631107 -0.191528774180663 + 29 -0.187011627857921 0.153833846596650 -0.396419825344247 + 29 0.645772870244369 -0.841078001345820 0.430767628447066 + 29 0.415602135481829 0.435847961324927 -0.323185445477656 + 29 -0.315915762613054 -0.448754947446401 0.512409642982456 + 29 -0.544731297744305 0.335878105946310 1.324291219975310 + 29 -0.400470394574964 -0.022383051713174 0.251430696962078 + 29 0.214749874087644 -0.407528031090266 0.022957831403689 + 29 0.475986546157351 0.095723006886697 0.896268639532029 + 29 0.001778686443844 0.305211949516375 -0.434653387968675 + 29 -0.556202779140673 -0.207009764050740 0.755778775372382 + 29 0.777875842016332 -0.632172644898834 0.085141488159649 + 29 0.590694037429771 0.183220362724559 0.496653714979009 + 29 -0.132118262854295 0.112504372233973 0.469044127952015 + 29 0.281953108721986 -0.040790536927157 -0.222532194913602 + 29 0.468894297274848 -0.310100186331680 -0.745251081586758 + 29 -0.345355637697738 0.433633326223604 0.346948434001758 + 29 -0.038863945308367 -0.172326262996563 -0.379980495795870 + 29 0.252792409787523 0.153080996021307 0.001001277141556 + 29 -0.111232443943211 0.827802497614743 0.121517836220154 + 29 0.319275029532537 0.638005241136631 0.168261340442332 + 29 0.677502928390276 -0.100834255331975 -0.690468990462832 + 29 0.522582628541201 0.823867883289153 -0.246772878201793 + 29 0.058936710840533 -0.129061740453305 0.737565911048144 + 29 -0.380519778163450 -0.377392951972254 0.712006904308742 + 29 0.568741349431508 -0.061251320165813 0.055493352519547 + 29 0.407647749338027 0.565726446242861 -0.352923279273915 + 29 -0.409936825181449 -0.400970241007870 -1.101028712116882 + 29 -0.313122307929733 -0.216957569546871 0.046601927407465 + 29 0.151028609708383 -0.031159712036793 0.189640771995641 + 29 -0.417204490417442 0.018825270236296 -0.039450488631396 + 29 -0.476076595124216 0.668336095002835 0.101288410289580 + 29 -0.307505203740397 -0.552817491203151 -0.565012545878085 + 29 0.392782695915803 -0.438525215672879 0.322814491045210 + 29 -0.540492677242997 0.648402537356771 -0.009729338447698 + 29 -1.033482236419726 -0.182240170881382 0.126315500823562 + 29 0.468183778610031 0.323779760881582 -0.220887841026389 + 29 -0.355096508670807 -1.189779708840545 -1.049775360755029 + Velocity (bohr/fs) + 29 0.000557839995567 -0.000995060637281 -0.000302797984648 + 29 0.002132058934837 -0.003900979652551 0.002166650525050 + 29 0.000825162926964 0.002601798689808 0.002829724924054 + 29 -0.002524571954926 -0.001021052882487 -0.001415329980016 + 29 0.002082277693151 0.000099372961169 0.001066589203424 + 29 0.000398498102980 -0.000298547199345 0.000966853636227 + 29 0.000210181062966 0.001622588744346 0.003022924865033 + 29 -0.001852232327048 -0.000390141310886 0.001630557472068 + 29 0.000194004660483 0.003290224107233 -0.000778411948832 + 29 0.002257720540807 0.000714393940313 -0.000548955301061 + 29 -0.000622755719005 -0.000962141489739 -0.001445395576928 + 29 0.000268559546088 -0.001314478163825 0.001050209956103 + 29 -0.000493924296065 -0.000039307949024 0.001019399807623 + 29 0.002678060428369 -0.000493528033884 -0.000835665867743 + 29 -0.004742268758002 -0.002920529830028 0.002385969921779 + 29 0.002631436792896 0.001544208205206 0.000838411772253 + 29 0.001068458813130 -0.001927432354006 0.002417554876578 + 29 0.001350827011692 0.001501359659663 0.001453536107128 + 29 -0.000483342075675 -0.000087871592211 -0.000552538476037 + 29 0.001822517462174 -0.000011125350021 -0.000146270339655 + 29 0.001253899896475 0.001583014564317 0.000094932928157 + 29 -0.001007357037963 -0.000280439333228 0.003444733861720 + 29 0.003106926241832 0.002444071148233 0.001979520261769 + 29 0.000563827574474 -0.003394705546395 0.003379957397182 + 29 -0.000812420443466 -0.002611852256312 -0.002046294473761 + 29 -0.001228667776544 0.001005888370929 0.003738371227892 + 29 -0.000835289924786 0.001685229950959 0.002321912527324 + 29 0.001600501291131 0.000335159405515 -0.002544652504678 + 29 -0.000909953347786 -0.004026069881232 0.001359663365550 + 29 0.000084575772864 -0.000194206552547 0.001530135439966 + 29 -0.001069521544036 0.002418729653381 0.003311921363588 + 29 -0.001033443895837 0.001463826433332 0.000426987328212 + 29 -0.000221465658994 0.001149557924423 -0.000688999886771 + 29 0.000044843024743 0.003244817067291 0.000453418556566 + 29 -0.001037489332627 0.000215126912195 0.004058997117609 + 29 0.000047673038580 -0.002359047152460 0.000396590119784 + 29 -0.000928956785626 -0.001085734786383 0.001486463362089 + 29 0.002457418843358 0.002963141811361 0.000744438651281 + 29 -0.000764453445759 0.000643983544093 -0.001650336913359 + 29 -0.001531112987581 0.000942882696238 0.000198138388048 + 29 -0.002116587701261 -0.002215941613120 -0.001217837178300 + 29 -0.000349468080371 0.000948863820118 -0.000499671537874 + 29 -0.000316712151541 -0.000395141636062 -0.001461459307210 + 29 0.001288865022376 -0.001557060063671 -0.001779490035291 + 29 -0.001121883611313 0.001696662171790 0.001366276382859 + 29 -0.000198294066663 -0.002199032150704 0.001338541930848 + 29 0.001649095459436 0.000304390352348 -0.001064051653485 + 29 -0.001346876784880 0.000564869572079 0.000396637857058 + 29 0.000931772642275 -0.001152285598939 0.001827922329044 + 29 -0.000904554394289 0.001930897341251 -0.002134088692562 + 29 0.002940757142685 -0.000777342128631 0.002255978746953 + 29 0.004302535009493 0.001292114403875 -0.001743033853640 + 29 -0.002347636747750 -0.001467058725960 0.000920540191409 + 29 0.001286245800714 -0.000773651246091 -0.001001662732486 + 29 0.002154176896648 0.001536322469232 0.000406972365663 + 29 -0.002330061423649 -0.002676749758497 -0.001717867416735 + 29 -0.002213407342994 0.002219333354934 0.000668866726485 + 29 -0.002110392406645 -0.000254119580019 -0.000666628837044 + 29 0.003478531349112 0.001673467188715 -0.000734879691283 + 29 0.001799568243294 -0.002456532163683 0.002896534652810 + 29 0.000258177207757 -0.001473590158623 -0.001958459139777 + 29 -0.001049474529853 0.001871032683660 0.004004166071964 + 29 0.000774866459943 -0.000984006337362 -0.000948116891617 + 29 0.001986365205415 -0.002389291641293 0.003884441007420 + 29 -0.001798039346600 0.000380328132564 0.004493844409011 + 29 -0.000526954676864 -0.001266192451155 -0.003495366928710 + 29 0.001447616511795 -0.001720277117996 0.002604903670832 + 29 0.000669721108824 -0.001794817239245 -0.002689308503748 + 29 -0.001731868419103 -0.000248777127720 0.002152284232232 + 29 -0.001717096742124 0.002481721326406 0.000964944789609 + 29 0.001380329411991 -0.001533752068646 -0.001279576609562 + 29 0.000290544774848 -0.001809062606903 -0.001085526738466 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459059E+06 + 29 0.1662235717E+03 -0.1678524379E+04 0.1899789747E+02 + 29 0.1662161068E+03 -0.1678747428E+04 0.1899743140E+02 + 29 0.1661510720E+03 -0.1678718343E+04 0.1899864033E+02 + 29 0.1661631507E+03 -0.1678410386E+04 0.1900253154E+02 + 29 0.1661961621E+03 -0.1678537353E+04 0.1900201854E+02 + 29 0.1661480414E+03 -0.1678485438E+04 0.1900157412E+02 + 29 0.1662724717E+03 -0.1678169497E+04 0.1900365429E+02 + 29 0.1662340079E+03 -0.1678589928E+04 0.1899693363E+02 + 29 0.1661772372E+03 -0.1678718610E+04 0.1899799158E+02 + 29 0.1662441561E+03 -0.1678543128E+04 0.1900033827E+02 + 29 0.1661524950E+03 -0.1678709080E+04 0.1900100734E+02 + 29 0.1661950727E+03 -0.1678563777E+04 0.1899823452E+02 + 29 0.1661663818E+03 -0.1678530660E+04 0.1900029899E+02 + 29 0.1661903110E+03 -0.1678500055E+04 0.1900164994E+02 + 29 0.1661634784E+03 -0.1678934418E+04 0.1899531800E+02 + 29 0.1661367076E+03 -0.1678638341E+04 0.1899989196E+02 + 29 0.1661781030E+03 -0.1678631180E+04 0.1899954028E+02 + 29 0.1661955317E+03 -0.1678287385E+04 0.1900175895E+02 + 29 0.1661976373E+03 -0.1678658862E+04 0.1899786753E+02 + 29 0.1661623908E+03 -0.1678976757E+04 0.1899626692E+02 + 29 0.1661957979E+03 -0.1678550505E+04 0.1900068919E+02 + 29 0.1661910652E+03 -0.1678883945E+04 0.1899588270E+02 + 29 0.1662623470E+03 -0.1678169060E+04 0.1900244921E+02 + 29 0.1661699095E+03 -0.1678574022E+04 0.1899899160E+02 + 29 0.1662428221E+03 -0.1678596715E+04 0.1899746364E+02 + 29 0.1661862817E+03 -0.1678389385E+04 0.1900245329E+02 + 29 0.1661683174E+03 -0.1678607841E+04 0.1899810581E+02 + 29 0.1662190707E+03 -0.1678506031E+04 0.1899932646E+02 + 29 0.1661991260E+03 -0.1678267165E+04 0.1900432160E+02 + 29 0.1662651351E+03 -0.1678208853E+04 0.1900091214E+02 + 29 0.1661913876E+03 -0.1678473735E+04 0.1899978631E+02 + 29 0.1662799483E+03 -0.1677987964E+04 0.1900324205E+02 + 29 0.1661786316E+03 -0.1678420002E+04 0.1900188187E+02 + 29 0.1661933598E+03 -0.1678262858E+04 0.1900356638E+02 + 29 0.1661408608E+03 -0.1678663537E+04 0.1899658157E+02 + 29 0.1661306058E+03 -0.1678815822E+04 0.1899711570E+02 + 29 0.1662218283E+03 -0.1678650712E+04 0.1899938940E+02 + 29 0.1661642004E+03 -0.1678820654E+04 0.1899740032E+02 + 29 0.1661523728E+03 -0.1678724380E+04 0.1899525378E+02 + 29 0.1663104921E+03 -0.1678332144E+04 0.1900241383E+02 + 29 0.1662145784E+03 -0.1678235809E+04 0.1900315958E+02 + 29 0.1661573246E+03 -0.1678719748E+04 0.1899678447E+02 + 29 0.1662170663E+03 -0.1678450573E+04 0.1900022665E+02 + 29 0.1661705322E+03 -0.1678564313E+04 0.1900035957E+02 + 29 0.1662137096E+03 -0.1678700344E+04 0.1899898485E+02 + 29 0.1662118124E+03 -0.1678496274E+04 0.1899870479E+02 + 29 0.1662450917E+03 -0.1678248734E+04 0.1900228359E+02 + 29 0.1661516573E+03 -0.1678682287E+04 0.1899665098E+02 + 29 0.1661510798E+03 -0.1678368294E+04 0.1900342254E+02 + 29 0.1662355027E+03 -0.1678275890E+04 0.1899980606E+02 + 29 0.1662286135E+03 -0.1678427976E+04 0.1899999972E+02 + 29 0.1661817978E+03 -0.1678400182E+04 0.1900099672E+02 + 29 0.1661977968E+03 -0.1678486810E+04 0.1899813637E+02 + 29 0.1663191765E+03 -0.1677979636E+04 0.1900201214E+02 + 29 0.1662507393E+03 -0.1678209911E+04 0.1900149253E+02 + 29 0.1662172655E+03 -0.1678215053E+04 0.1900158842E+02 + 29 0.1661829808E+03 -0.1678424950E+04 0.1900076456E+02 + 29 0.1662294378E+03 -0.1678259370E+04 0.1900107427E+02 + 29 0.1663015191E+03 -0.1678203155E+04 0.1900010528E+02 + 29 0.1662381581E+03 -0.1678067921E+04 0.1900299857E+02 + 29 0.1662226704E+03 -0.1678387301E+04 0.1899940159E+02 + 29 0.1662216240E+03 -0.1678521085E+04 0.1899708671E+02 + 29 0.1661821364E+03 -0.1678196738E+04 0.1900307354E+02 + 29 0.1661502851E+03 -0.1678662566E+04 0.1899684118E+02 + 29 0.1662109998E+03 -0.1678271577E+04 0.1899953524E+02 + 29 0.1661526212E+03 -0.1678770629E+04 0.1899669927E+02 + 29 0.1662126157E+03 -0.1678142935E+04 0.1900408481E+02 + 29 0.1662011682E+03 -0.1678340001E+04 0.1900045608E+02 + 29 0.1663081907E+03 -0.1677866310E+04 0.1900333747E+02 + 29 0.1661885325E+03 -0.1678299171E+04 0.1900206057E+02 + 29 0.1661877573E+03 -0.1678677188E+04 0.1899831400E+02 + 29 0.1662868599E+03 -0.1678324796E+04 0.1900144699E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.9900000000E+02, Etot,Ep,Ek (eV) = -0.3576786372E+06 -0.3576792410E+06 0.6038139369E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.9900000000E+02 0.64879E+02 0.30000E+03 0.30770E+03 0.10000E+03 0.30462E+05 + TOTAL MOMENTUM + 0.65075E+00 -0.59085E+00 0.27012E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.3133768299E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726522E+03 0.538198E-01 0.240778E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.538211E-01 0.726469E+03 -0.295961E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.240930E-01 -0.295970E+00 0.727333E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628596670E-02 -0.3428845641E-06 -0.1534453658E-06 + -0.3428845641E-06 -0.4628255304E-02 0.1885564701E-05 + -0.1534453658E-06 0.1885564701E-05 -0.4633762827E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002672148266734 0.996855288302798 0.989328538200109 1 1 1 + 29 0.161716414462482 0.155163861044535 0.990173243062107 1 1 1 + 29 0.161818805000883 0.992460013965230 0.249585077924355 1 1 1 + 29 0.998204590141631 0.167187562764851 0.256319632301476 1 1 1 + 29 0.978778462406720 0.000844453303451 0.482237713474017 1 1 1 + 29 0.168218272449413 0.151781232716433 0.513121954696393 1 1 1 + 29 0.176599320461173 0.995608300369202 0.754915016933737 1 1 1 + 29 0.992360597599923 0.154730244208261 0.740781584889986 1 1 1 + 29 0.992337371624469 0.323893953528582 0.019136486829526 1 1 1 + 29 0.157521585320506 0.484856773341258 0.016271501457653 1 1 1 + 29 0.164040493076917 0.335371024843434 0.283829500252693 1 1 1 + 29 0.006746129028253 0.508232476122758 0.271227357276483 1 1 1 + 29 0.996628619709718 0.331384230864546 0.502774371117241 1 1 1 + 29 0.171661912246550 0.502949557280213 0.529676596193868 1 1 1 + 29 0.179215862778391 0.320282650264947 0.747703917751867 1 1 1 + 29 0.998565877113688 0.494585066120116 0.771367249903517 1 1 1 + 29 0.994112440372250 0.675001956660070 0.007968879303259 1 1 1 + 29 0.168558094294058 0.834226751443571 0.999174199951159 1 1 1 + 29 0.173595612413505 0.668830611349553 0.276838919487716 1 1 1 + 29 0.006454448284411 0.820720426431393 0.263580669707811 1 1 1 + 29 0.000760397835577 0.663415566168545 0.527145381508890 1 1 1 + 29 0.179437872574012 0.826491309052304 0.526870276759959 1 1 1 + 29 0.166988722302934 0.655221070244462 0.780195585593869 1 1 1 + 29 0.003708546416851 0.842796110237137 0.739328930445640 1 1 1 + 29 0.328330002749076 0.004410890450072 0.009954096457681 1 1 1 + 29 0.501629962671252 0.163239934615760 0.982534873370178 1 1 1 + 29 0.500493029169823 0.010603644920606 0.253456360332364 1 1 1 + 29 0.332221725289218 0.162757854632404 0.263352999510815 1 1 1 + 29 0.345583374254012 0.001602525912918 0.496101560394856 1 1 1 + 29 0.510051159803585 0.177101617588749 0.505566554760936 1 1 1 + 29 0.513411905892619 0.006910694157905 0.728901155622409 1 1 1 + 29 0.342592141270925 0.163652374746396 0.737653766494977 1 1 1 + 29 0.328329432619044 0.317843024391348 0.017187705631729 1 1 1 + 29 0.499725135839053 0.505931578080049 0.015842616853101 1 1 1 + 29 0.501829633116218 0.325354419253782 0.240195990980145 1 1 1 + 29 0.330430046715476 0.496787065202277 0.256182448147205 1 1 1 + 29 0.348582372410052 0.327949965692337 0.511065186998603 1 1 1 + 29 0.503986973190107 0.503265260452106 0.507146954219098 1 1 1 + 29 0.498108025186853 0.336445067132082 0.773906501265556 1 1 1 + 29 0.325934881835130 0.499065017988039 0.809646253833343 1 1 1 + 29 0.329202184212425 0.669725343741329 0.027648762067953 1 1 1 + 29 0.507629172508185 0.829643943735442 0.014771136003570 1 1 1 + 29 0.499966624291365 0.666515677943225 0.276592052046942 1 1 1 + 29 0.337435239099512 0.840462246806250 0.251471771307506 1 1 1 + 29 0.331714103526497 0.657684599246207 0.547097320978445 1 1 1 + 29 0.505492007748202 0.824736983194304 0.508061594931795 1 1 1 + 29 0.504666412761359 0.662487409401656 0.774647435451690 1 1 1 + 29 0.344246550316329 0.836369284709247 0.774615999160142 1 1 1 + 29 0.666509770599187 0.998787266416421 0.986288730268541 1 1 1 + 29 0.838569830834821 0.160346369667125 0.984107311743087 1 1 1 + 29 0.824789964042692 0.009014485854078 0.246746824033012 1 1 1 + 29 0.665293549519898 0.167225972538810 0.227772986240001 1 1 1 + 29 0.671957673693896 0.004817241173954 0.493115080816790 1 1 1 + 29 0.827005576871576 0.179726545529423 0.499633200030319 1 1 1 + 29 0.831188156106376 0.001521049444926 0.744228354454582 1 1 1 + 29 0.676586681637640 0.172702479102780 0.739341909992991 1 1 1 + 29 0.676996940300145 0.345629161920678 0.995990879046681 1 1 1 + 29 0.842169771176460 0.498236734382865 0.026774013171388 1 1 1 + 29 0.826541644773318 0.325489915142714 0.259761005947050 1 1 1 + 29 0.669151794466164 0.499936308018982 0.251651714957708 1 1 1 + 29 0.666698785767390 0.346416223484790 0.501085878726599 1 1 1 + 29 0.830753700319909 0.498013474220197 0.483922001696115 1 1 1 + 29 0.834487736733263 0.336004543464679 0.753478436231868 1 1 1 + 29 0.675985306617268 0.504851603578405 0.760475966037279 1 1 1 + 29 0.666677382319227 0.666092423910260 0.009624283500663 1 1 1 + 29 0.825679307027272 0.844196065612082 0.001905754734525 1 1 1 + 29 0.830341106276139 0.664621474376621 0.246129375897836 1 1 1 + 29 0.670014147508458 0.829893089600695 0.258910095646883 1 1 1 + 29 0.664179555013256 0.664348547251868 0.503845181904337 1 1 1 + 29 0.821684655014402 0.827915827306905 0.502496042071695 1 1 1 + 29 0.840737194827843 0.670878270685891 0.756967212485399 1 1 1 + 29 0.662343789937041 0.816835713848462 0.739203818145716 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002672148266734 -0.003144711697201 -0.010671461799890 1 1 1 + 29 0.161716414462482 0.155163861044536 -0.009826756937892 1 1 1 + 29 0.161818805000883 -0.007539986034771 0.249585077924355 1 1 1 + 29 -0.001795409858371 0.167187562764852 0.256319632301476 1 1 1 + 29 -0.021221537593281 0.000844453303451 0.482237713474017 1 1 1 + 29 0.168218272449413 0.151781232716432 0.513121954696393 1 1 1 + 29 0.176599320461173 -0.004391699630798 0.754915016933737 1 1 1 + 29 -0.007639402400076 0.154730244208261 0.740781584889987 1 1 1 + 29 -0.007662628375531 0.323893953528581 0.019136486829527 1 1 1 + 29 0.157521585320506 0.484856773341258 0.016271501457653 1 1 1 + 29 0.164040493076917 0.335371024843434 0.283829500252693 1 1 1 + 29 0.006746129028254 0.508232476122759 0.271227357276483 1 1 1 + 29 -0.003371380290283 0.331384230864547 0.502774371117240 1 1 1 + 29 0.171661912246550 0.502949557280213 0.529676596193869 1 1 1 + 29 0.179215862778391 0.320282650264948 0.747703917751867 1 1 1 + 29 -0.001434122886312 0.494585066120116 0.771367249903517 1 1 1 + 29 -0.005887559627749 0.675001956660069 0.007968879303260 1 1 1 + 29 0.168558094294059 0.834226751443572 -0.000825800048842 1 1 1 + 29 0.173595612413505 0.668830611349553 0.276838919487716 1 1 1 + 29 0.006454448284410 0.820720426431393 0.263580669707811 1 1 1 + 29 0.000760397835578 0.663415566168547 0.527145381508890 1 1 1 + 29 0.179437872574012 0.826491309052304 0.526870276759958 1 1 1 + 29 0.166988722302934 0.655221070244462 0.780195585593869 1 1 1 + 29 0.003708546416850 0.842796110237137 0.739328930445640 1 1 1 + 29 0.328330002749076 0.004410890450071 0.009954096457681 1 1 1 + 29 0.501629962671251 0.163239934615759 -0.017465126629821 1 1 1 + 29 0.500493029169823 0.010603644920605 0.253456360332365 1 1 1 + 29 0.332221725289217 0.162757854632403 0.263352999510815 1 1 1 + 29 0.345583374254013 0.001602525912919 0.496101560394856 1 1 1 + 29 0.510051159803584 0.177101617588749 0.505566554760937 1 1 1 + 29 0.513411905892620 0.006910694157906 0.728901155622408 1 1 1 + 29 0.342592141270925 0.163652374746397 0.737653766494979 1 1 1 + 29 0.328329432619044 0.317843024391348 0.017187705631728 1 1 1 + 29 0.499725135839054 0.505931578080050 0.015842616853101 1 1 1 + 29 0.501829633116219 0.325354419253782 0.240195990980145 1 1 1 + 29 0.330430046715476 0.496787065202277 0.256182448147204 1 1 1 + 29 0.348582372410052 0.327949965692336 0.511065186998602 1 1 1 + 29 0.503986973190108 0.503265260452106 0.507146954219097 1 1 1 + 29 0.498108025186853 0.336445067132082 0.773906501265556 1 1 1 + 29 0.325934881835130 0.499065017988038 0.809646253833343 1 1 1 + 29 0.329202184212425 0.669725343741330 0.027648762067952 1 1 1 + 29 0.507629172508185 0.829643943735441 0.014771136003570 1 1 1 + 29 0.499966624291365 0.666515677943225 0.276592052046943 1 1 1 + 29 0.337435239099511 0.840462246806249 0.251471771307506 1 1 1 + 29 0.331714103526498 0.657684599246205 0.547097320978445 1 1 1 + 29 0.505492007748202 0.824736983194305 0.508061594931795 1 1 1 + 29 0.504666412761359 0.662487409401656 0.774647435451689 1 1 1 + 29 0.344246550316329 0.836369284709247 0.774615999160141 1 1 1 + 29 0.666509770599186 -0.001212733583579 -0.013711269731459 1 1 1 + 29 0.838569830834821 0.160346369667124 -0.015892688256914 1 1 1 + 29 0.824789964042692 0.009014485854079 0.246746824033013 1 1 1 + 29 0.665293549519898 0.167225972538809 0.227772986240001 1 1 1 + 29 0.671957673693897 0.004817241173954 0.493115080816791 1 1 1 + 29 0.827005576871576 0.179726545529422 0.499633200030319 1 1 1 + 29 0.831188156106376 0.001521049444926 0.744228354454582 1 1 1 + 29 0.676586681637641 0.172702479102781 0.739341909992990 1 1 1 + 29 0.676996940300146 0.345629161920678 -0.004009120953318 1 1 1 + 29 0.842169771176461 0.498236734382865 0.026774013171389 1 1 1 + 29 0.826541644773319 0.325489915142714 0.259761005947050 1 1 1 + 29 0.669151794466164 0.499936308018982 0.251651714957708 1 1 1 + 29 0.666698785767390 0.346416223484790 0.501085878726600 1 1 1 + 29 0.830753700319909 0.498013474220198 0.483922001696116 1 1 1 + 29 0.834487736733263 0.336004543464680 0.753478436231869 1 1 1 + 29 0.675985306617268 0.504851603578404 0.760475966037279 1 1 1 + 29 0.666677382319227 0.666092423910260 0.009624283500663 1 1 1 + 29 0.825679307027272 0.844196065612080 0.001905754734525 1 1 1 + 29 0.830341106276139 0.664621474376621 0.246129375897837 1 1 1 + 29 0.670014147508456 0.829893089600695 0.258910095646884 1 1 1 + 29 0.664179555013256 0.664348547251867 0.503845181904337 1 1 1 + 29 0.821684655014402 0.827915827306905 0.502496042071694 1 1 1 + 29 0.840737194827842 0.670878270685891 0.756967212485398 1 1 1 + 29 0.662343789937041 0.816835713848461 0.739203818145715 1 1 1 + Force (-force, eV/Angstrom) + 29 0.382057434621066 0.187416405316754 -0.746858187351151 + 29 -0.000477318824315 -0.802566970929406 -0.532364577547258 + 29 0.057097613998626 -0.284838979420835 -0.545627420784041 + 29 -0.271712647887706 0.316484143139688 0.135235759194834 + 29 -0.957716699975783 0.307114694100227 -0.393567839920878 + 29 0.356884028885281 -0.328619902096358 0.623516207775402 + 29 0.184975491460423 -0.087211768896753 0.402232029265437 + 29 -0.760165429326113 -0.713103050562553 0.061620837928749 + 29 -0.614102972151931 -0.259198884728678 0.460763172152345 + 29 0.034370074547018 -0.238920263039525 -0.328560304570297 + 29 -0.390759742327030 0.429521026797827 0.479054045162134 + 29 0.004852633193141 0.206431053023423 0.213212741396556 + 29 -0.327867199078988 -0.223063586227027 -0.532293237454056 + 29 0.110864109026700 0.612920965800732 0.290659854777718 + 29 0.849163329578139 -0.408031539664905 -0.175578390612310 + 29 -0.033945278941139 0.085418995266139 0.384004948167162 + 29 -0.460099117577822 0.221703545208196 0.120390231823512 + 29 0.268238294991090 0.252686293978107 -0.358327094376857 + 29 -0.006377107755250 0.152254603736413 0.212302957964241 + 29 0.433621876446868 -0.555033015746580 -0.164655727186357 + 29 -0.210336384952354 -0.087556271803378 0.489242260536727 + 29 0.142128928738844 -0.308020462522115 0.519393408063979 + 29 0.411430059418124 -0.774337715268151 0.072539939783257 + 29 0.363621876763722 0.384326273536178 -0.321049216146374 + 29 -0.795809152799509 0.020132153102933 0.141698786447445 + 29 -0.144547997262570 0.119859934266113 -0.564399266654748 + 29 -0.476101099793020 0.638556671151374 0.328124912654890 + 29 0.293622312610991 -0.265284292128306 0.192524771847116 + 29 0.483524454467291 0.542145365275618 -0.416271922744689 + 29 -0.209662250675817 0.257181032497151 0.439693855356564 + 29 0.350036910275893 0.688615682669042 -0.657057485479573 + 29 0.265638369517101 0.313555280284795 -0.772426712704064 + 29 0.173923845050634 -0.229877803969343 0.098451699766109 + 29 -0.237964838206664 0.382943636128289 -0.321339542725919 + 29 -0.107442059185495 -0.516819536606188 -0.178534823713546 + 29 -0.188659143927249 0.147530707447954 -0.397855644335905 + 29 0.648834750678737 -0.846784430070835 0.432374330496605 + 29 0.427316591637699 0.448292534688519 -0.323870194176048 + 29 -0.318378754081282 -0.448511403745854 0.501562010906664 + 29 -0.552747877925474 0.347023147634122 1.330535359046632 + 29 -0.408465531391221 -0.029890388412768 0.240827701188752 + 29 0.216061857749905 -0.405192300498772 0.026298138734737 + 29 0.474493434423161 0.095021466923934 0.890124657613771 + 29 0.006016521735697 0.300382926307486 -0.442387599487342 + 29 -0.563429089613511 -0.201441706152390 0.761742856028151 + 29 0.778149575794862 -0.640377919911471 0.088024837891276 + 29 0.595404421567146 0.185332703097130 0.487977571825931 + 29 -0.139491197304450 0.117897495438267 0.469191054966248 + 29 0.281759620053578 -0.046740461795151 -0.220143447862299 + 29 0.466970034916867 -0.303312700054234 -0.755534898775942 + 29 -0.333243017246129 0.439859432979383 0.356959611414947 + 29 -0.028448676949316 -0.168142151090764 -0.388467851799985 + 29 0.246706570040934 0.151965247427031 0.006072263039725 + 29 -0.102548125539417 0.825765482379045 0.117952948817956 + 29 0.328674408018803 0.644903217534394 0.171786503601745 + 29 0.664696639966707 -0.113084488252516 -0.699363263910417 + 29 0.518791304806268 0.835566064877943 -0.248270951013972 + 29 0.050553440196963 -0.136849190522516 0.735785622390383 + 29 -0.374649690383580 -0.379095047551729 0.705005135713467 + 29 0.576559470561299 -0.073977763701097 0.063605893238025 + 29 0.402277640901994 0.565507271602974 -0.362048466273144 + 29 -0.416629900078904 -0.391832125561334 -1.096950331974389 + 29 -0.306690937871535 -0.218290763695057 0.043004197461659 + 29 0.158519969684868 -0.043593903224512 0.202535451707315 + 29 -0.423415577707406 0.023583179523777 -0.026141233199595 + 29 -0.480380211189002 0.667394113773533 0.092304423339555 + 29 -0.304095512804925 -0.557757494660147 -0.561572963720742 + 29 0.391828815309190 -0.446206717561140 0.306431927099495 + 29 -0.550832843908206 0.647211033986725 0.000302645766130 + 29 -1.039264474347546 -0.174604720150948 0.131294642229338 + 29 0.473895028198700 0.323634547719001 -0.226266638535023 + 29 -0.355510882145243 -1.195713466525041 -1.060726572459425 + Velocity (bohr/fs) + 29 0.000428752538272 -0.001008186899177 -0.000081529350233 + 29 0.002047693670691 -0.003521027960408 0.002229227461341 + 29 0.000775689987406 0.002579054737899 0.002870374393173 + 29 -0.002347978349006 -0.001070022697628 -0.001396462005445 + 29 0.002267685723131 0.000009779310293 0.001133734194726 + 29 0.000282045596574 -0.000194405619432 0.000753276681656 + 29 0.000150617779335 0.001583071430521 0.002790518970066 + 29 -0.001566153363709 -0.000174608551510 0.001548245625800 + 29 0.000358209539170 0.003232704371572 -0.000876929294590 + 29 0.002158482506013 0.000752826205269 -0.000435551927335 + 29 -0.000487382660218 -0.001043815061586 -0.001522639694629 + 29 0.000256936505192 -0.001319880995442 0.000948173415882 + 29 -0.000382580234364 0.000025017531811 0.001128697593803 + 29 0.002540327198292 -0.000646177840486 -0.000884876669741 + 29 -0.004791770772986 -0.002689541252752 0.002340027450907 + 29 0.002535786426517 0.001458510052855 0.000697240277754 + 29 0.001155172860640 -0.001912549545111 0.002287083142515 + 29 0.001222115495753 0.001370670263403 0.001495369576222 + 29 -0.000462763897483 -0.000127042209286 -0.000590593270972 + 29 0.001627929511491 0.000144813776615 -0.000094450911347 + 29 0.001262410975055 0.001545040798439 -0.000046335203478 + 29 -0.001006893104482 -0.000182639059623 0.003161851230302 + 29 0.002868594292260 0.002564305910293 0.001880897770236 + 29 0.000439281823337 -0.003368003504635 0.003335123834444 + 29 -0.000557973842096 -0.002513562175681 -0.002005907676461 + 29 -0.001138908296351 0.000931728290858 0.003748075701596 + 29 -0.000668343739545 0.001438624739195 0.002137185728050 + 29 0.001454410555856 0.000397153299479 -0.002498405090770 + 29 -0.001009669788882 -0.004018913496639 0.001422388567303 + 29 0.000141155778346 -0.000258226441696 0.001345897557489 + 29 -0.001124609106407 0.002129797307262 0.003364559201501 + 29 -0.001067449981054 0.001317745336448 0.000626749939713 + 29 -0.000261831072479 0.001168235523308 -0.000688954157995 + 29 0.000110281996782 0.003009029625128 0.000525576697500 + 29 -0.000966216248636 0.000351473404962 0.003947919463709 + 29 0.000098569686295 -0.002306620365064 0.000492314307465 + 29 -0.001073626355027 -0.000804825098179 0.001305391564776 + 29 0.002240174391422 0.002719781009741 0.000805488974367 + 29 -0.000644565661911 0.000744245374272 -0.001726567278333 + 29 -0.001315303617339 0.000808991936437 -0.000183042301701 + 29 -0.001917816128356 -0.002119550314745 -0.001238103450268 + 29 -0.000395989560250 0.001024989133520 -0.000486517828536 + 29 -0.000437605487341 -0.000406078862084 -0.001653867324792 + 29 0.001235979019296 -0.001579628414989 -0.001584689676691 + 29 -0.000919403949163 0.001685906252116 0.001098040490793 + 29 -0.000409074125403 -0.001931772189178 0.001260411687894 + 29 0.001416087015735 0.000240347445235 -0.001159715866608 + 29 -0.001254572361812 0.000509781366857 0.000248801544715 + 29 0.000815083991534 -0.001093678372601 0.001816703293430 + 29 -0.000999771924742 0.001939542948222 -0.001837352708810 + 29 0.002917987703809 -0.000868903121753 0.002066371013218 + 29 0.004139110210463 0.001288057180849 -0.001564964498074 + 29 -0.002323522454902 -0.001450992064318 0.000882555946429 + 29 0.001264614453737 -0.000975024529562 -0.000995078279799 + 29 0.001976526574605 0.001294235879949 0.000342814731859 + 29 -0.002425121291171 -0.002539117615796 -0.001453454366885 + 29 -0.002270864236710 0.001896869070205 0.000711583721084 + 29 -0.002040983300043 -0.000206526254534 -0.000846967514895 + 29 0.003444917086764 0.001712570731401 -0.000904555583392 + 29 0.001566248773845 -0.002338811263670 0.002763400795645 + 29 0.000133942581374 -0.001573407546659 -0.001779251213193 + 29 -0.000891103939629 0.001907302621746 0.004152262391065 + 29 0.000830864339102 -0.000883278483434 -0.000922615890943 + 29 0.001863030847873 -0.002282774369836 0.003673220841170 + 29 -0.001607613725445 0.000359083667240 0.004322490345556 + 29 -0.000371320256843 -0.001403092030109 -0.003382128998900 + 29 0.001475426914974 -0.001495025586661 0.002658608318248 + 29 0.000532508173970 -0.001598319788344 -0.002669704961903 + 29 -0.001508857231971 -0.000420919604966 0.002067124746801 + 29 -0.001356709665125 0.002432164650508 0.000889955486975 + 29 0.001192425324930 -0.001563136029123 -0.001165298147489 + 29 0.000378767989827 -0.001401013787116 -0.000745210203995 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459050E+06 + 29 0.1662236106E+03 -0.1678524083E+04 0.1899789389E+02 + 29 0.1662173297E+03 -0.1678743597E+04 0.1899741985E+02 + 29 0.1661503339E+03 -0.1678716561E+04 0.1899863228E+02 + 29 0.1661630770E+03 -0.1678417189E+04 0.1900255451E+02 + 29 0.1661961525E+03 -0.1678534928E+04 0.1900201299E+02 + 29 0.1661476513E+03 -0.1678491789E+04 0.1900160451E+02 + 29 0.1662741008E+03 -0.1678163675E+04 0.1900363279E+02 + 29 0.1662350903E+03 -0.1678584554E+04 0.1899700137E+02 + 29 0.1661765190E+03 -0.1678719319E+04 0.1899800644E+02 + 29 0.1662451670E+03 -0.1678533147E+04 0.1900038647E+02 + 29 0.1661519319E+03 -0.1678706144E+04 0.1900093750E+02 + 29 0.1661940036E+03 -0.1678567428E+04 0.1899822817E+02 + 29 0.1661662244E+03 -0.1678532943E+04 0.1900031377E+02 + 29 0.1661890645E+03 -0.1678508022E+04 0.1900163496E+02 + 29 0.1661620467E+03 -0.1678926739E+04 0.1899526538E+02 + 29 0.1661362938E+03 -0.1678637468E+04 0.1899984839E+02 + 29 0.1661774021E+03 -0.1678632775E+04 0.1899952234E+02 + 29 0.1661962045E+03 -0.1678276486E+04 0.1900170259E+02 + 29 0.1661973759E+03 -0.1678661192E+04 0.1899787977E+02 + 29 0.1661622452E+03 -0.1678973562E+04 0.1899625736E+02 + 29 0.1661958844E+03 -0.1678551496E+04 0.1900071471E+02 + 29 0.1661909645E+03 -0.1678880488E+04 0.1899589032E+02 + 29 0.1662630412E+03 -0.1678157783E+04 0.1900242949E+02 + 29 0.1661697237E+03 -0.1678577174E+04 0.1899903072E+02 + 29 0.1662442153E+03 -0.1678586763E+04 0.1899749931E+02 + 29 0.1661852175E+03 -0.1678394895E+04 0.1900243881E+02 + 29 0.1661684148E+03 -0.1678612113E+04 0.1899811801E+02 + 29 0.1662179298E+03 -0.1678502622E+04 0.1899931897E+02 + 29 0.1661968880E+03 -0.1678270314E+04 0.1900425434E+02 + 29 0.1662662258E+03 -0.1678204364E+04 0.1900097130E+02 + 29 0.1661912467E+03 -0.1678474247E+04 0.1899977123E+02 + 29 0.1662802279E+03 -0.1677986657E+04 0.1900323726E+02 + 29 0.1661789445E+03 -0.1678424432E+04 0.1900190392E+02 + 29 0.1661926727E+03 -0.1678264671E+04 0.1900354057E+02 + 29 0.1661403199E+03 -0.1678659766E+04 0.1899657397E+02 + 29 0.1661302944E+03 -0.1678813870E+04 0.1899712444E+02 + 29 0.1662215030E+03 -0.1678655178E+04 0.1899945123E+02 + 29 0.1661642662E+03 -0.1678818480E+04 0.1899733511E+02 + 29 0.1661513571E+03 -0.1678727510E+04 0.1899525812E+02 + 29 0.1663116858E+03 -0.1678333083E+04 0.1900245462E+02 + 29 0.1662154613E+03 -0.1678232930E+04 0.1900316748E+02 + 29 0.1661573582E+03 -0.1678722024E+04 0.1899679819E+02 + 29 0.1662167025E+03 -0.1678446029E+04 0.1900022008E+02 + 29 0.1661700132E+03 -0.1678568978E+04 0.1900035712E+02 + 29 0.1662140789E+03 -0.1678691245E+04 0.1899893098E+02 + 29 0.1662116542E+03 -0.1678497589E+04 0.1899868292E+02 + 29 0.1662451061E+03 -0.1678242639E+04 0.1900223145E+02 + 29 0.1661522488E+03 -0.1678674036E+04 0.1899668924E+02 + 29 0.1661508086E+03 -0.1678373705E+04 0.1900343913E+02 + 29 0.1662355898E+03 -0.1678277824E+04 0.1899983950E+02 + 29 0.1662275428E+03 -0.1678427490E+04 0.1899997135E+02 + 29 0.1661808168E+03 -0.1678405609E+04 0.1900095971E+02 + 29 0.1661968630E+03 -0.1678490133E+04 0.1899813521E+02 + 29 0.1663186621E+03 -0.1677982323E+04 0.1900201500E+02 + 29 0.1662517678E+03 -0.1678208499E+04 0.1900150346E+02 + 29 0.1662169818E+03 -0.1678214442E+04 0.1900155517E+02 + 29 0.1661836843E+03 -0.1678427890E+04 0.1900082268E+02 + 29 0.1662297294E+03 -0.1678257184E+04 0.1900107903E+02 + 29 0.1663013196E+03 -0.1678203347E+04 0.1900013840E+02 + 29 0.1662391793E+03 -0.1678062172E+04 0.1900297182E+02 + 29 0.1662224821E+03 -0.1678384626E+04 0.1899937094E+02 + 29 0.1662208316E+03 -0.1678523555E+04 0.1899715094E+02 + 29 0.1661815511E+03 -0.1678198274E+04 0.1900302457E+02 + 29 0.1661506203E+03 -0.1678658063E+04 0.1899687025E+02 + 29 0.1662112908E+03 -0.1678274817E+04 0.1899955068E+02 + 29 0.1661522959E+03 -0.1678771425E+04 0.1899671304E+02 + 29 0.1662119934E+03 -0.1678149448E+04 0.1900406216E+02 + 29 0.1662005731E+03 -0.1678339028E+04 0.1900045549E+02 + 29 0.1663095640E+03 -0.1677866988E+04 0.1900339209E+02 + 29 0.1661883679E+03 -0.1678308394E+04 0.1900205408E+02 + 29 0.1661874026E+03 -0.1678677410E+04 0.1899832421E+02 + 29 0.1662886262E+03 -0.1678319412E+04 0.1900143697E+02 + ------------------------------------------------- + 72 atoms,Iteration (fs) = 0.1000000000E+03, Etot,Ep,Ek (eV) = -0.3576786750E+06 -0.3576792516E+06 0.5765619444E+00, SCF = 2 +P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 + MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) + 2 0.1000000000E+03 0.61951E+02 0.30000E+03 0.30524E+03 0.10000E+03 0.30524E+05 + TOTAL MOMENTUM + 0.63104E+00 -0.57216E+00 0.26176E+01 + MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) + 0.2154831738E-01 + Lattice vector (Angstrom) + 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726552E+03 0.608305E-01 0.234327E-01 + 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.608155E-01 0.726497E+03 -0.306549E+00 + 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.234105E-01 -0.306546E+00 0.727353E+03 + Pressure Internal(Hartree/bohr^3) + -0.4628785977E-02 -0.3874969910E-06 -0.1492163744E-06 + -0.3874969910E-06 -0.4628433548E-02 0.1952980909E-05 + -0.1492163744E-06 0.1952980909E-05 -0.4633890760E-02 + Position (normalized), move_x, move_y, move_z + 29 0.002690035779100 0.996805639103302 0.989330503301543 1 1 1 + 29 0.161814598504186 0.155000646877963 0.990339150474864 1 1 1 + 29 0.161855597978736 0.992585662320219 0.249797235939760 1 1 1 + 29 0.998093910462396 0.167134046782213 0.256217780549010 1 1 1 + 29 0.978893883727740 0.000842776029899 0.482323377615807 1 1 1 + 29 0.168229301723905 0.151774207999458 0.513169594865609 1 1 1 + 29 0.176605249491802 0.995684813295358 0.755111496042694 1 1 1 + 29 0.992290817438068 0.154726855524480 0.740892289495888 1 1 1 + 29 0.992358838126623 0.324050763225985 0.019068587856806 1 1 1 + 29 0.157624837832508 0.484894538685730 0.016243620405443 1 1 1 + 29 0.164019855240860 0.335317975519452 0.283714969765719 1 1 1 + 29 0.006758414444149 0.508167749258807 0.271293315397217 1 1 1 + 29 0.996612567330208 0.331386989179945 0.502861127174079 1 1 1 + 29 0.171782938503034 0.502914291830707 0.529609908702146 1 1 1 + 29 0.178980177814909 0.320156546295665 0.747874054040097 1 1 1 + 29 0.998687697602846 0.494654400336970 0.771413370518023 1 1 1 + 29 0.994171042649351 0.674908706408817 0.008132105405545 1 1 1 + 29 0.168614816540599 0.834290705120667 0.999285503672769 1 1 1 + 29 0.173573468851142 0.668823456083445 0.276794218345716 1 1 1 + 29 0.006529472358862 0.820731248464024 0.263575602712361 1 1 1 + 29 0.000822396477233 0.663490258048578 0.527136920716620 1 1 1 + 29 0.179388601883479 0.826484704554354 0.527092234142834 1 1 1 + 29 0.167123387573507 0.655349432125738 0.780330100236752 1 1 1 + 29 0.003727067606870 0.842631938948049 0.739572159374626 1 1 1 + 29 0.328308810823560 0.004290232074511 0.009808345348792 1 1 1 + 29 0.501576365592101 0.163283770565241 0.982810352833038 1 1 1 + 29 0.500464311176135 0.010668160290951 0.253606628224557 1 1 1 + 29 0.332289407992757 0.162778750774525 0.263171294995124 1 1 1 + 29 0.345531584708628 0.001406042599636 0.496208222679391 1 1 1 + 29 0.510059392945489 0.177087439195200 0.505658743358536 1 1 1 + 29 0.513355538185515 0.007007999338740 0.729150023667852 1 1 1 + 29 0.342539103959860 0.163713365472361 0.737706939379584 1 1 1 + 29 0.328315663207625 0.317900644163743 0.017137123743600 1 1 1 + 29 0.499732086459261 0.506073175866495 0.015883784918702 1 1 1 + 29 0.501784056795770 0.325374882948014 0.240481798582479 1 1 1 + 29 0.330436091210576 0.496675438779913 0.256222026024958 1 1 1 + 29 0.348526361128908 0.327917294219756 0.511154539111648 1 1 1 + 29 0.504091396613431 0.503392532976447 0.507208280229671 1 1 1 + 29 0.498079345093395 0.336483885704878 0.773777068280731 1 1 1 + 29 0.325875679694621 0.499101381651920 0.809619142387907 1 1 1 + 29 0.329113085157001 0.669623926605223 0.027557192697112 1 1 1 + 29 0.507608676137315 0.829695920400570 0.014735869757496 1 1 1 + 29 0.499942326605715 0.666495543668642 0.276463774677953 1 1 1 + 29 0.337494458503625 0.840384409291413 0.251362436908604 1 1 1 + 29 0.331673958217184 0.657766841045728 0.547168307795785 1 1 1 + 29 0.505466956061916 0.824648835625328 0.508151321617652 1 1 1 + 29 0.504730149070316 0.662497638201599 0.774558913072987 1 1 1 + 29 0.344187372158102 0.836392903296206 0.774628974917984 1 1 1 + 29 0.666546882429606 0.998735154481862 0.986421695986172 1 1 1 + 29 0.838518631546703 0.160441484466818 0.983983088181956 1 1 1 + 29 0.824932201460694 0.008969750781278 0.246891696647179 1 1 1 + 29 0.665492206114699 0.167288905978913 0.227664505286428 1 1 1 + 29 0.671844543812291 0.004746608546489 0.493178490990683 1 1 1 + 29 0.827066927923430 0.179674025489494 0.499560397139939 1 1 1 + 29 0.831280627741676 0.001578597456446 0.744251209142508 1 1 1 + 29 0.676465759424735 0.172581526358442 0.739244707771794 1 1 1 + 29 0.676884433853096 0.345714271987918 0.996044658901124 1 1 1 + 29 0.842071558937523 0.498227788396734 0.026705386218562 1 1 1 + 29 0.826709436214228 0.325574676890423 0.259688559881903 1 1 1 + 29 0.669222862267608 0.499824686073775 0.251849793267769 1 1 1 + 29 0.666702396734000 0.346336831514516 0.500961709241387 1 1 1 + 29 0.830713886056350 0.498107661780470 0.484232132764988 1 1 1 + 29 0.834529717361028 0.335963718385494 0.753411630498471 1 1 1 + 29 0.676073525540205 0.504742456105636 0.760738022728671 1 1 1 + 29 0.666603261002062 0.666109476081264 0.009935432988376 1 1 1 + 29 0.825664860312521 0.844124127754728 0.001661542925236 1 1 1 + 29 0.830413973588914 0.664553690120242 0.246326470745550 1 1 1 + 29 0.670036941505313 0.829819573167427 0.258714877167145 1 1 1 + 29 0.664111059180940 0.664323842628178 0.503993847282958 1 1 1 + 29 0.821626867427634 0.828033662394415 0.502558671815795 1 1 1 + 29 0.840791056361708 0.670801061445290 0.756885775489092 1 1 1 + 29 0.662364435075725 0.816776895301461 0.739161341055015 1 1 1 + nonperiodic_Position (normalized), move_x, move_y, move_z + 29 0.002690035779100 -0.003194360896697 -0.010669496698456 1 1 1 + 29 0.161814598504186 0.155000646877963 -0.009660849525136 1 1 1 + 29 0.161855597978736 -0.007414337679782 0.249797235939761 1 1 1 + 29 -0.001906089537605 0.167134046782213 0.256217780549010 1 1 1 + 29 -0.021106116272261 0.000842776029899 0.482323377615806 1 1 1 + 29 0.168229301723905 0.151774207999457 0.513169594865609 1 1 1 + 29 0.176605249491803 -0.004315186704642 0.755111496042694 1 1 1 + 29 -0.007709182561932 0.154726855524480 0.740892289495889 1 1 1 + 29 -0.007641161873377 0.324050763225984 0.019068587856806 1 1 1 + 29 0.157624837832508 0.484894538685729 0.016243620405443 1 1 1 + 29 0.164019855240861 0.335317975519452 0.283714969765719 1 1 1 + 29 0.006758414444150 0.508167749258808 0.271293315397217 1 1 1 + 29 -0.003387432669793 0.331386989179946 0.502861127174078 1 1 1 + 29 0.171782938503034 0.502914291830708 0.529609908702147 1 1 1 + 29 0.178980177814910 0.320156546295666 0.747874054040098 1 1 1 + 29 -0.001312302397154 0.494654400336970 0.771413370518023 1 1 1 + 29 -0.005828957350648 0.674908706408816 0.008132105405545 1 1 1 + 29 0.168614816540601 0.834290705120668 -0.000714496327231 1 1 1 + 29 0.173573468851141 0.668823456083445 0.276794218345716 1 1 1 + 29 0.006529472358861 0.820731248464024 0.263575602712361 1 1 1 + 29 0.000822396477234 0.663490258048580 0.527136920716620 1 1 1 + 29 0.179388601883480 0.826484704554355 0.527092234142833 1 1 1 + 29 0.167123387573506 0.655349432125738 0.780330100236752 1 1 1 + 29 0.003727067606868 0.842631938948049 0.739572159374626 1 1 1 + 29 0.328308810823560 0.004290232074510 0.009808345348793 1 1 1 + 29 0.501576365592100 0.163283770565240 -0.017189647166961 1 1 1 + 29 0.500464311176135 0.010668160290949 0.253606628224558 1 1 1 + 29 0.332289407992757 0.162778750774524 0.263171294995124 1 1 1 + 29 0.345531584708629 0.001406042599638 0.496208222679391 1 1 1 + 29 0.510059392945488 0.177087439195200 0.505658743358537 1 1 1 + 29 0.513355538185516 0.007007999338740 0.729150023667851 1 1 1 + 29 0.342539103959860 0.163713365472361 0.737706939379586 1 1 1 + 29 0.328315663207625 0.317900644163743 0.017137123743599 1 1 1 + 29 0.499732086459262 0.506073175866496 0.015883784918703 1 1 1 + 29 0.501784056795771 0.325374882948014 0.240481798582479 1 1 1 + 29 0.330436091210575 0.496675438779913 0.256222026024957 1 1 1 + 29 0.348526361128908 0.327917294219755 0.511154539111648 1 1 1 + 29 0.504091396613432 0.503392532976447 0.507208280229671 1 1 1 + 29 0.498079345093395 0.336483885704878 0.773777068280731 1 1 1 + 29 0.325875679694621 0.499101381651919 0.809619142387906 1 1 1 + 29 0.329113085157001 0.669623926605224 0.027557192697112 1 1 1 + 29 0.507608676137315 0.829695920400569 0.014735869757497 1 1 1 + 29 0.499942326605716 0.666495543668642 0.276463774677953 1 1 1 + 29 0.337494458503624 0.840384409291413 0.251362436908604 1 1 1 + 29 0.331673958217185 0.657766841045726 0.547168307795785 1 1 1 + 29 0.505466956061916 0.824648835625328 0.508151321617652 1 1 1 + 29 0.504730149070316 0.662497638201600 0.774558913072986 1 1 1 + 29 0.344187372158102 0.836392903296206 0.774628974917983 1 1 1 + 29 0.666546882429605 -0.001264845518138 -0.013578304013827 1 1 1 + 29 0.838518631546703 0.160441484466818 -0.016016911818045 1 1 1 + 29 0.824932201460695 0.008969750781279 0.246891696647179 1 1 1 + 29 0.665492206114698 0.167288905978913 0.227664505286429 1 1 1 + 29 0.671844543812292 0.004746608546489 0.493178490990684 1 1 1 + 29 0.827066927923431 0.179674025489493 0.499560397139940 1 1 1 + 29 0.831280627741676 0.001578597456446 0.744251209142507 1 1 1 + 29 0.676465759424736 0.172581526358443 0.739244707771792 1 1 1 + 29 0.676884433853097 0.345714271987919 -0.003955341098876 1 1 1 + 29 0.842071558937524 0.498227788396734 0.026705386218563 1 1 1 + 29 0.826709436214228 0.325574676890424 0.259688559881902 1 1 1 + 29 0.669222862267608 0.499824686073775 0.251849793267770 1 1 1 + 29 0.666702396734000 0.346336831514516 0.500961709241388 1 1 1 + 29 0.830713886056350 0.498107661780471 0.484232132764989 1 1 1 + 29 0.834529717361028 0.335963718385496 0.753411630498472 1 1 1 + 29 0.676073525540205 0.504742456105636 0.760738022728671 1 1 1 + 29 0.666603261002062 0.666109476081264 0.009935432988376 1 1 1 + 29 0.825664860312521 0.844124127754725 0.001661542925236 1 1 1 + 29 0.830413973588915 0.664553690120242 0.246326470745550 1 1 1 + 29 0.670036941505311 0.829819573167427 0.258714877167145 1 1 1 + 29 0.664111059180941 0.664323842628178 0.503993847282958 1 1 1 + 29 0.821626867427633 0.828033662394416 0.502558671815794 1 1 1 + 29 0.840791056361708 0.670801061445289 0.756885775489091 1 1 1 + 29 0.662364435075724 0.816776895301460 0.739161341055014 1 1 1 + Force (-force, eV/Angstrom) + 29 0.386841027259982 0.184541695059476 -0.751862488575900 + 29 0.007817942924908 -0.817728155538115 -0.532646255612568 + 29 0.054065965824643 -0.273537259963286 -0.539425869007032 + 29 -0.280965253440203 0.309619071726133 0.135895912759938 + 29 -0.958044527058937 0.310122302328008 -0.397738213333586 + 29 0.356067090413675 -0.331137067299305 0.626290792238734 + 29 0.190642922713416 -0.081668333326774 0.415127943669510 + 29 -0.771474964994222 -0.715858628486885 0.064185911689151 + 29 -0.617859821405825 -0.247071713078013 0.457663365603575 + 29 0.040853110255929 -0.239414654832747 -0.335922678714675 + 29 -0.389018328280887 0.430699931107394 0.473575736006452 + 29 0.007686933930741 0.205724045735487 0.214471649194297 + 29 -0.332532852251666 -0.221739770579412 -0.527531742029320 + 29 0.117077113072714 0.611131492917428 0.283988297949338 + 29 0.839351026155457 -0.417829898604111 -0.172404131284974 + 29 -0.030865768791251 0.086683186154290 0.386866844678072 + 29 -0.458574068956925 0.218170478599214 0.123577849228080 + 29 0.273124694328874 0.255407858895429 -0.361130637815964 + 29 -0.010244523364643 0.153198520070522 0.209788876454273 + 29 0.436734587528523 -0.558110171466265 -0.166010329237095 + 29 -0.211394773900141 -0.080826830578533 0.489811165333918 + 29 0.142041837670316 -0.309866365628362 0.530102282744791 + 29 0.424004318578507 -0.767460846705549 0.080747733180155 + 29 0.365244183352662 0.375271831489918 -0.317254261968604 + 29 -0.806878578561120 0.011890911219713 0.128681387728262 + 29 -0.146259606748610 0.117510983740310 -0.556571432883337 + 29 -0.478779561410616 0.641520321089319 0.333457399391778 + 29 0.297312614981640 -0.258930924256313 0.181252206925656 + 29 0.480948350917939 0.525288047619892 -0.413929145292233 + 29 -0.202339187998964 0.259082127809979 0.443854230807008 + 29 0.352361960735722 0.699174317653389 -0.649589694593661 + 29 0.263037198848752 0.316643211424487 -0.771744480662000 + 29 0.171313839697189 -0.227785214987623 0.098238713023790 + 29 -0.236203944939203 0.396040200423381 -0.320260040051474 + 29 -0.109175358830550 -0.518481206047623 -0.166540409198775 + 29 -0.189878713748543 0.140400666928456 -0.398365384050744 + 29 0.651795934202814 -0.850276165143474 0.433941196480429 + 29 0.437545690130794 0.459948611565549 -0.323708246227384 + 29 -0.321152646881663 -0.447517270538530 0.491990171739773 + 29 -0.558981395176072 0.356707498462156 1.336011437190318 + 29 -0.416723942554502 -0.036980292315492 0.231561995182654 + 29 0.216661192885239 -0.402574647254651 0.029067590742863 + 29 0.471899947728704 0.094126373721635 0.883089573786793 + 29 0.012127006307818 0.295402935737738 -0.449137231001945 + 29 -0.567014106622598 -0.197828643011099 0.765463466335573 + 29 0.776114168063213 -0.646219643353687 0.091694326008349 + 29 0.598603514629222 0.186268504614942 0.479783702568089 + 29 -0.145507559064469 0.122193904990875 0.470416205018989 + 29 0.281168908971509 -0.051562685269841 -0.217614218515977 + 29 0.464441982672286 -0.297600933758505 -0.764104525135567 + 29 -0.321454440985481 0.444328313444768 0.366311361677767 + 29 -0.016800260568533 -0.163471296447660 -0.397007158968944 + 29 0.240611357865904 0.149624867612065 0.010381102120683 + 29 -0.095151275854926 0.823329488151063 0.113961313872687 + 29 0.336935984690986 0.649408112333193 0.173360563623008 + 29 0.650362692872364 -0.125087883417913 -0.706592474012001 + 29 0.515505445443724 0.846570465108655 -0.248690131878817 + 29 0.042740271095928 -0.142830567163838 0.733423999938816 + 29 -0.368603812861851 -0.379552905404647 0.697710009987580 + 29 0.580391442571394 -0.083630393207879 0.070144080052947 + 29 0.397238850119326 0.563643538273894 -0.370013988505901 + 29 -0.422162105277352 -0.384145123831851 -1.089597523471581 + 29 -0.300015883889039 -0.218381048430466 0.040350515757999 + 29 0.166539195920562 -0.053656519297348 0.214207705557176 + 29 -0.429002757973252 0.027712175619894 -0.012245810010084 + 29 -0.485170537385295 0.665732826330260 0.083367435008477 + 29 -0.300950777650598 -0.561553329266847 -0.558174103139410 + 29 0.390985215010183 -0.453437820902959 0.289903847911056 + 29 -0.558504371409304 0.644568641786770 0.010155424656020 + 29 -1.043984943226750 -0.166735615971863 0.134345813110319 + 29 0.477315196138457 0.322064849223995 -0.229140339887151 + 29 -0.353869416959357 -1.199808292406254 -1.068027545053215 + Velocity (bohr/fs) + 29 0.000306916460489 -0.001029619311621 0.000132681132286 + 29 0.001983476786855 -0.003183521941882 0.002310879608284 + 29 0.000736054763155 0.002578350872591 0.002935075449197 + 29 -0.002197467280664 -0.001125445323537 -0.001391672709812 + 29 0.002468320138535 -0.000077707420997 0.001210526025102 + 29 0.000172638635773 -0.000095216420050 0.000553499117101 + 29 0.000092914316504 0.001558081364869 0.002588967190895 + 29 -0.001301486021342 0.000032620329267 0.001482705435751 + 29 0.000521172546954 0.003204472703356 -0.000979600467709 + 29 0.002081258875988 0.000797163348462 -0.000328254792056 + 29 -0.000362200845463 -0.001133115538538 -0.001610219191902 + 29 0.000247237707028 -0.001337374169407 0.000858507643534 + 29 -0.000277494215978 0.000087074305528 0.001243573241482 + 29 0.002429750553024 -0.000799138468944 -0.000938743784080 + 29 -0.004882427759508 -0.002489904227858 0.002316980383728 + 29 0.002466701270602 0.001389199334898 0.000566841482855 + 29 0.001249293881216 -0.001915671696004 0.002182056347425 + 29 0.001107940298425 0.001256610760506 0.001550854817247 + 29 -0.000446137859676 -0.000166267807926 -0.000631991626543 + 29 0.001454762760502 0.000297577625120 -0.000044829974516 + 29 0.001283029965129 0.001521153937320 -0.000183197294843 + 29 -0.001015965436300 -0.000089727084349 0.002916053006480 + 29 0.002662080541221 0.002702965945862 0.001801212160893 + 29 0.000322775466960 -0.003371379907660 0.003322381794884 + 29 -0.000314377637789 -0.002440531414850 -0.001982208252756 + 29 -0.001062691452094 0.000869451782228 0.003790769307005 + 29 -0.000512845191295 0.001213425636287 0.001977795708250 + 29 0.001326066014479 0.000458945069761 -0.002474114881422 + 29 -0.001114749411500 -0.004045688444271 0.001495768126442 + 29 0.000194995910141 -0.000323181462174 0.001179569363640 + 29 -0.001189124305651 0.001868058095026 0.003445312799156 + 29 -0.001109190288090 0.001188071499820 0.000825526913704 + 29 -0.000302517450933 0.001196835615803 -0.000695479613559 + 29 0.000173855880268 0.002806156513514 0.000599986655911 + 29 -0.000905807081558 0.000486865649510 0.003874851466022 + 29 0.000148997033706 -0.002276121796801 0.000589590898842 + 29 -0.001224215095704 -0.000540282279050 0.001142747258851 + 29 0.002048893349971 0.002507574790229 0.000872106970472 + 29 -0.000534343990200 0.000847846699871 -0.001813635053712 + 29 -0.001117688682679 0.000684628846445 -0.000554045583782 + 29 -0.001742085005449 -0.002044707702504 -0.001266627971156 + 29 -0.000444893928020 0.001107461317955 -0.000479327127865 + 29 -0.000557781988646 -0.000420266826268 -0.001853305809973 + 29 0.001195281053419 -0.001615045207936 -0.001409867016522 + 29 -0.000731360845171 0.001690286020993 0.000848442726656 + 29 -0.000615992896879 -0.001690436366455 0.001196137240891 + 29 0.001203740589150 0.000180442874580 -0.001260630430296 + 29 -0.001175607293834 0.000460139437552 0.000108405023723 + 29 0.000710421297036 -0.001046048402455 0.001822483770475 + 29 -0.001100487087498 0.001964579154359 -0.001566012861052 + 29 0.002920431736505 -0.000966985691891 0.001900452376523 + 29 0.004017792572388 0.001295155710418 -0.001405730027003 + 29 -0.002320665824310 -0.001448822554077 0.000853001314611 + 29 0.001253520872546 -0.001177876288075 -0.000997133894755 + 29 0.001821524601573 0.001071481178061 0.000283485270696 + 29 -0.002536048745206 -0.002427133136874 -0.001210017278804 + 29 -0.002346893335121 0.001600740102817 0.000759824323519 + 29 -0.001991188103836 -0.000160649156160 -0.001028361489537 + 29 0.003443611697996 0.001766890033377 -0.001074780348183 + 29 0.001354503542264 -0.002244386814484 0.002659245941115 + 29 0.000016877828536 -0.001684354314017 -0.001620949637013 + 29 -0.000745129870159 0.001958061391393 0.004332998369799 + 29 0.000890926263620 -0.000794345517188 -0.000905923175391 + 29 0.001759633709564 -0.002198604452646 0.003501021274910 + 29 -0.001437607570989 0.000340758924583 0.004194545408482 + 29 -0.000223478985758 -0.001548105470505 -0.003302589730566 + 29 0.001515366804872 -0.001290794571100 0.002734743765394 + 29 0.000405505215454 -0.001421929669201 -0.002671565954632 + 29 -0.001305608228222 -0.000590396902788 0.002001867991348 + 29 -0.001020589529420 0.002405336549041 0.000824974761540 + 29 0.001021275092208 -0.001606111990819 -0.001065017330335 + 29 0.000467281674395 -0.001019418075669 -0.000421529856138 +Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 + 29 0.1662233568E+03 -0.1678519543E+04 0.1899785956E+02 + 29 0.1662184248E+03 -0.1678739280E+04 0.1899742277E+02 + 29 0.1661495997E+03 -0.1678713678E+04 0.1899861920E+02 + 29 0.1661629247E+03 -0.1678418350E+04 0.1900253764E+02 + 29 0.1661961641E+03 -0.1678532470E+04 0.1900200579E+02 + 29 0.1661472964E+03 -0.1678495639E+04 0.1900161077E+02 + 29 0.1662756783E+03 -0.1678164277E+04 0.1900363012E+02 + 29 0.1662357953E+03 -0.1678574331E+04 0.1899704119E+02 + 29 0.1661758695E+03 -0.1678717744E+04 0.1899800063E+02 + 29 0.1662460667E+03 -0.1678524655E+04 0.1900043970E+02 + 29 0.1661514994E+03 -0.1678707243E+04 0.1900090174E+02 + 29 0.1661928722E+03 -0.1678566352E+04 0.1899819538E+02 + 29 0.1661659596E+03 -0.1678531457E+04 0.1900030351E+02 + 29 0.1661876966E+03 -0.1678513328E+04 0.1900161582E+02 + 29 0.1661609455E+03 -0.1678933517E+04 0.1899530772E+02 + 29 0.1661360112E+03 -0.1678639506E+04 0.1899981943E+02 + 29 0.1661767385E+03 -0.1678633168E+04 0.1899949727E+02 + 29 0.1661970036E+03 -0.1678277181E+04 0.1900172040E+02 + 29 0.1661969730E+03 -0.1678659349E+04 0.1899784998E+02 + 29 0.1661620740E+03 -0.1678970028E+04 0.1899625240E+02 + 29 0.1661959112E+03 -0.1678549301E+04 0.1900071241E+02 + 29 0.1661908519E+03 -0.1678877210E+04 0.1899590652E+02 + 29 0.1662634903E+03 -0.1678146018E+04 0.1900239804E+02 + 29 0.1661693707E+03 -0.1678573096E+04 0.1899902549E+02 + 29 0.1662452972E+03 -0.1678573470E+04 0.1899752244E+02 + 29 0.1661843535E+03 -0.1678406214E+04 0.1900245929E+02 + 29 0.1661684034E+03 -0.1678613702E+04 0.1899811429E+02 + 29 0.1662168030E+03 -0.1678501978E+04 0.1899932619E+02 + 29 0.1661946420E+03 -0.1678272263E+04 0.1900418139E+02 + 29 0.1662671229E+03 -0.1678202246E+04 0.1900104247E+02 + 29 0.1661912559E+03 -0.1678480165E+04 0.1899978928E+02 + 29 0.1662803114E+03 -0.1677990423E+04 0.1900325161E+02 + 29 0.1661790982E+03 -0.1678421767E+04 0.1900187189E+02 + 29 0.1661921359E+03 -0.1678270513E+04 0.1900353893E+02 + 29 0.1661399345E+03 -0.1678658826E+04 0.1899658135E+02 + 29 0.1661300048E+03 -0.1678812420E+04 0.1899713620E+02 + 29 0.1662209273E+03 -0.1678655658E+04 0.1899947870E+02 + 29 0.1661645229E+03 -0.1678820391E+04 0.1899731067E+02 + 29 0.1661502191E+03 -0.1678726480E+04 0.1899524127E+02 + 29 0.1663124700E+03 -0.1678330116E+04 0.1900244076E+02 + 29 0.1662164099E+03 -0.1678234082E+04 0.1900318486E+02 + 29 0.1661573359E+03 -0.1678721783E+04 0.1899679585E+02 + 29 0.1662162343E+03 -0.1678443414E+04 0.1900022782E+02 + 29 0.1661694580E+03 -0.1678570561E+04 0.1900034103E+02 + 29 0.1662144789E+03 -0.1678688256E+04 0.1899892155E+02 + 29 0.1662113948E+03 -0.1678500773E+04 0.1899867885E+02 + 29 0.1662450541E+03 -0.1678241904E+04 0.1900221364E+02 + 29 0.1661528339E+03 -0.1678667027E+04 0.1899673094E+02 + 29 0.1661504998E+03 -0.1678376409E+04 0.1900343442E+02 + 29 0.1662354484E+03 -0.1678277306E+04 0.1899984973E+02 + 29 0.1662265630E+03 -0.1678433412E+04 0.1899999214E+02 + 29 0.1661799848E+03 -0.1678412467E+04 0.1900092472E+02 + 29 0.1661959076E+03 -0.1678491530E+04 0.1899812745E+02 + 29 0.1663179196E+03 -0.1677986964E+04 0.1900202402E+02 + 29 0.1662526424E+03 -0.1678210305E+04 0.1900153411E+02 + 29 0.1662165819E+03 -0.1678212790E+04 0.1900151624E+02 + 29 0.1661843743E+03 -0.1678430336E+04 0.1900085882E+02 + 29 0.1662299784E+03 -0.1678259005E+04 0.1900110972E+02 + 29 0.1663007647E+03 -0.1678201489E+04 0.1900015027E+02 + 29 0.1662401018E+03 -0.1678059840E+04 0.1900297045E+02 + 29 0.1662221398E+03 -0.1678380449E+04 0.1899933233E+02 + 29 0.1662198714E+03 -0.1678522574E+04 0.1899718921E+02 + 29 0.1661810265E+03 -0.1678202657E+04 0.1900298509E+02 + 29 0.1661508717E+03 -0.1678649576E+04 0.1899688364E+02 + 29 0.1662112746E+03 -0.1678269219E+04 0.1899950279E+02 + 29 0.1661521126E+03 -0.1678777131E+04 0.1899675629E+02 + 29 0.1662113734E+03 -0.1678159392E+04 0.1900406495E+02 + 29 0.1662000955E+03 -0.1678345157E+04 0.1900051122E+02 + 29 0.1663103733E+03 -0.1677864286E+04 0.1900341208E+02 + 29 0.1661879645E+03 -0.1678311671E+04 0.1900201980E+02 + 29 0.1661870128E+03 -0.1678673871E+04 0.1899830356E+02 + 29 0.1662900344E+03 -0.1678318744E+04 0.1900145367E+02 + ------------------------------------------------- diff --git a/data/MatPL/HfO2/pwdata/init_000_50/train/atom_type.npy b/data/MatPL/HfO2/pwdata/init_000_50/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_000_50/train/ei.npy b/data/MatPL/HfO2/pwdata/init_000_50/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..e6efae1d08f07e51829f1d0094018f09e86b17fd --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:507240ac857631c9e1489b70537150f89362d87d57a1f3d4c6a2d39661d7b10a +size 30848 diff --git a/data/MatPL/HfO2/pwdata/init_000_50/train/energies.npy b/data/MatPL/HfO2/pwdata/init_000_50/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..be15ff215702914481777cf6280c0e8ed2523196 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:72c4a0f3360d271c4c739b6c492a0b46d097eef7d2a7c766b316f9ebfb1b5697 +size 448 diff --git a/data/MatPL/HfO2/pwdata/init_000_50/train/forces.npy b/data/MatPL/HfO2/pwdata/init_000_50/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..c92a23c814313b97b938454d75c8c5260c696b38 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:364c82d6e73d7d244474a65617318861f666a4eb4bd41407ee9294ef904c970c +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_000_50/train/image_type.npy b/data/MatPL/HfO2/pwdata/init_000_50/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_000_50/train/lattice.npy b/data/MatPL/HfO2/pwdata/init_000_50/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..092a7cc24fa57411ffd2c84fced99809ef758c2c --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e406ec312b9de7a596fffa1f80ccdd34062e06b868c58c7623badb43ce5b15f8 +size 3008 diff --git a/data/MatPL/HfO2/pwdata/init_000_50/train/position.npy b/data/MatPL/HfO2/pwdata/init_000_50/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..28ebf6959456837464f10ac66ee2585c5160913f --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ddb7e6cfa375cceaa0722c03e55b1b95fccc568e66295b175d902a2c789ee8ec +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_000_50/valid/atom_type.npy b/data/MatPL/HfO2/pwdata/init_000_50/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_000_50/valid/ei.npy b/data/MatPL/HfO2/pwdata/init_000_50/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..c8f568d24840e0c52dd28d4530dcefef005457c2 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a1eb64b52f664c2dc10a2e7550f3cefc94c21d847f84bb94f4e9fd6cf19c4a55 +size 7808 diff --git a/data/MatPL/HfO2/pwdata/init_000_50/valid/energies.npy b/data/MatPL/HfO2/pwdata/init_000_50/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..45136e094de112cc9d46754dc8a0690cbd3d2d5c --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8f67523c81c4433ec815514c314bc881ac7c7ba8f5c028e71b79df3829f86e5a +size 208 diff --git a/data/MatPL/HfO2/pwdata/init_000_50/valid/forces.npy b/data/MatPL/HfO2/pwdata/init_000_50/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..4c75244f416c31eca1f26aff114c247c35d421b3 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:edfeaafbce2ed13e48c66298030e1e1cfb6ec70c262521251da1986071c11892 +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_000_50/valid/image_type.npy b/data/MatPL/HfO2/pwdata/init_000_50/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_000_50/valid/lattice.npy b/data/MatPL/HfO2/pwdata/init_000_50/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..c07307eaac7017640aa14405b7a4f50a7354a954 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9fb2023db95d21d8a9c1ac673139fa7984c2ac29ce3bc41379f04cb7295ed722 +size 848 diff --git a/data/MatPL/HfO2/pwdata/init_000_50/valid/position.npy b/data/MatPL/HfO2/pwdata/init_000_50/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..2c1e8be0114b107225e7058188da6e37a9d1166b --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_000_50/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43a76cfb50f9aa2b112e553803e18afe5928c78abf991a2f6884d59a9fd59bd0 +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/train/atom_type.npy b/data/MatPL/HfO2/pwdata/init_001_50/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/train/ei.npy b/data/MatPL/HfO2/pwdata/init_001_50/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..a2698d2260c521b84810c26a03810749144ad2e8 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e534a250f3102b89a7271f921e3f654c9ab40552365ea5f28c3f1cca1551e215 +size 30848 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/train/energies.npy b/data/MatPL/HfO2/pwdata/init_001_50/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..b92a9b6f143f86c3750bd83a3cb7f751370fcd8e --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fd86d646f365a648777d5a582c3962c3d2b8455c1f1492e12e203c3cc321573d +size 448 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/train/forces.npy b/data/MatPL/HfO2/pwdata/init_001_50/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..5c7d30be73dd82df049198b573aadd17f6fa02ee --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d79fe8f337ce0455bdb63b279cc60fac6cca74d1b2bb49ec7a88390398da5d52 +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/train/image_type.npy b/data/MatPL/HfO2/pwdata/init_001_50/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/train/lattice.npy b/data/MatPL/HfO2/pwdata/init_001_50/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..683b478498fb615206886b7a8b80b1b9e50564cb --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:75b33df4342b7c7334fe53f02a013bfd8f67a671941ee4265f328a67a82584e4 +size 3008 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/train/position.npy b/data/MatPL/HfO2/pwdata/init_001_50/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..f1de8e401950ec5099b94de344b6876e0d0c377c --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7785920ccc768fda1d459c63fccefa89cf1da64f8fa761c4ed539715ea0c1956 +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/valid/atom_type.npy b/data/MatPL/HfO2/pwdata/init_001_50/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/valid/ei.npy b/data/MatPL/HfO2/pwdata/init_001_50/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..45084cff1b7f844700ab56d26c11438544b48d91 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f3b3b7bd877dbd3635572705812616d9d66ed28cb29a4d7cce0e2b712db3feb2 +size 7808 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/valid/energies.npy b/data/MatPL/HfO2/pwdata/init_001_50/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..b3a453442854cd8ae62f9fb212b02c98db077f1e --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a55e7c028a3bbc35b2175ea5de5fd06e617280baf337e44f58a781c8297e3eb3 +size 208 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/valid/forces.npy b/data/MatPL/HfO2/pwdata/init_001_50/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..e8e26e7f4e7843ce61bdb8ba2c6a0198e41a25b1 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b3c4974f001119ee7f75acd767925368a4b6fc4608f267038f6fcc149b56447 +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/valid/image_type.npy b/data/MatPL/HfO2/pwdata/init_001_50/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/valid/lattice.npy b/data/MatPL/HfO2/pwdata/init_001_50/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..4616d47ec9744dc1aaf7ed94415cd0b38bd37ffa --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fcc051ee3b96613ab3bac255716ff86ee03a183942b0a046e54eb821aa4babbd +size 848 diff --git a/data/MatPL/HfO2/pwdata/init_001_50/valid/position.npy b/data/MatPL/HfO2/pwdata/init_001_50/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..3387acc43d76379a152909c0351849c682d9f9d6 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_001_50/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7859fe682c30a2bbcc99b7300028a3c882e724a6a6816586c8ca1b41c17426d0 +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/train/atom_type.npy b/data/MatPL/HfO2/pwdata/init_002_50/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/train/ei.npy b/data/MatPL/HfO2/pwdata/init_002_50/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..7a5ae8d5788ee7e52c69b329e3ccca4a68f391c7 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d9779e067b2f314dd1bcd42cbb6bc2b4b5936309afdd81c93f799b4fec79d766 +size 30848 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/train/energies.npy b/data/MatPL/HfO2/pwdata/init_002_50/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..c8788a41f2ffbc9cba1c53f0f42c0463d29e3164 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e56cd3ab2e0ba0a15a73745c4b86e1e0d755616e4a89587046aa7c6344945916 +size 448 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/train/forces.npy b/data/MatPL/HfO2/pwdata/init_002_50/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..df703063d0755b6c140c9e628c7baebc8c872901 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7eaaa5ebbdbaf46a193ef518fa3271d394c771d5b6d2f6c83366e718444f5b40 +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/train/image_type.npy b/data/MatPL/HfO2/pwdata/init_002_50/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/train/lattice.npy b/data/MatPL/HfO2/pwdata/init_002_50/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..d214e0408e7d87d42b79263ea389f01bd6fbbfaf --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ab6cedf54474cf2676f9e8f25fe86494719cee02d90a2ac9f4566e64e60ec3ec +size 3008 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/train/position.npy b/data/MatPL/HfO2/pwdata/init_002_50/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..64fec0a49a3ba5fdfea607ae9e07ca9a724a5530 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:23382ab839485e76a5c7c5483be011934816863e64b9d907a08f098a55de7fc4 +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/valid/atom_type.npy b/data/MatPL/HfO2/pwdata/init_002_50/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/valid/ei.npy b/data/MatPL/HfO2/pwdata/init_002_50/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..1a5a526ace5acf88f8e96e4deb757df0dbcba0d6 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:61915664301c1c296df0495a6a444c5192e86940ad7ce25f34ef34f4ed9bc88a +size 7808 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/valid/energies.npy b/data/MatPL/HfO2/pwdata/init_002_50/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..f265e638bb491ddd88c37c77705114d2f08198a4 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:91324658d51b05280ad364e2b75aa2c3b1dc6a6192fb079fa72df021dce85424 +size 208 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/valid/forces.npy b/data/MatPL/HfO2/pwdata/init_002_50/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..d7a5c037db7a5a42f4304b031e5944ceef40e6a6 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e4a436fcd7039769fd164cce6c4739cc6ad2648ceb93d643b65a715e62bba261 +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/valid/image_type.npy b/data/MatPL/HfO2/pwdata/init_002_50/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/valid/lattice.npy b/data/MatPL/HfO2/pwdata/init_002_50/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..d41323f966b0d42c931b76771c45e1e615f73174 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ceeb784ceeacf16dbf130221b5f0c3406c335073dea57e8e8ca72b324843d275 +size 848 diff --git a/data/MatPL/HfO2/pwdata/init_002_50/valid/position.npy b/data/MatPL/HfO2/pwdata/init_002_50/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..e70a237bbd91c107fe1e04b6764a2228a8c0eb99 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_002_50/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:26692ce1183ed079d268c9f092c27dc4b5875f96d70339792e2c193bb3b65125 +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/train/atom_type.npy b/data/MatPL/HfO2/pwdata/init_003_50/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/train/ei.npy b/data/MatPL/HfO2/pwdata/init_003_50/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..5ab3878b7898c8bd845f62ac0371b3651f976659 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:388f6afeabed1f00f2aa9a34d79b890826ae2a4dc3e0f28369c97d8d5ac02382 +size 30848 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/train/energies.npy b/data/MatPL/HfO2/pwdata/init_003_50/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..5d62638cc076c40629bed7531b711d33737f8c9f --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:90c579e78137b5b0a0106d4d6d7bad5b91160e5654babe5323861a6476c26148 +size 448 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/train/forces.npy b/data/MatPL/HfO2/pwdata/init_003_50/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..be5d9458c44d942d75d66711f7c923116b40f9b7 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5d1db81acb8ee23360f2cfaf1f13793c669552e8cca141e8a66a25d42f5cdb82 +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/train/image_type.npy b/data/MatPL/HfO2/pwdata/init_003_50/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/train/lattice.npy b/data/MatPL/HfO2/pwdata/init_003_50/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..f15389bd51bbb117247ccd2cf5b9d7c5ed313583 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f0c70914f3c16e2960f6b303ed12edba44ce4e138939fef43ff3fe5e4f9c29a8 +size 3008 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/train/position.npy b/data/MatPL/HfO2/pwdata/init_003_50/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..6922cfb7c87d1bb002d388e2f2356f358df9adbe --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1194ed37a5ec8bc75c26fddf2f862f909f7c61150c48ab9d1bd2a91b2434a81c +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/valid/atom_type.npy b/data/MatPL/HfO2/pwdata/init_003_50/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/valid/ei.npy b/data/MatPL/HfO2/pwdata/init_003_50/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..44400c7359741a8d4e1cdcaedcda560040f00bdf --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42baf749f2774cd6a5ff253fcda8a82fe56b40662c8e188b619be1bd87172baf +size 7808 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/valid/energies.npy b/data/MatPL/HfO2/pwdata/init_003_50/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..82abbac7c7d002074c76c5742f0b09c76c2bd43b --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7693350b428e8d2c1583647c32807ca0d66239bdc56f7228c8d1615c9eb2e2b +size 208 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/valid/forces.npy b/data/MatPL/HfO2/pwdata/init_003_50/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..f732353f8049827100f87c447089dc3bdf1fdf72 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0a24c4ad31cc32669b965ff961f3e2ec33b35097525320ab6c60cdad877ab61f +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/valid/image_type.npy b/data/MatPL/HfO2/pwdata/init_003_50/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/valid/lattice.npy b/data/MatPL/HfO2/pwdata/init_003_50/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..66a536ecf86daf720016774e4e0dc85cb600f040 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:77d1671145738c93b988af0c783f873275c4afc3d50d4ea105d7c01a69df792e +size 848 diff --git a/data/MatPL/HfO2/pwdata/init_003_50/valid/position.npy b/data/MatPL/HfO2/pwdata/init_003_50/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..668684a7b10a7ce46d27970f2e555a68b1d26b39 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_003_50/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7689c6010c6ef28b6162012c7527623dc4b150d897d1764db649a562b20e267b +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/train/atom_type.npy b/data/MatPL/HfO2/pwdata/init_004_50/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/train/ei.npy b/data/MatPL/HfO2/pwdata/init_004_50/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..2c20fbbb39b63ca40d96acfe6aa28ab87f436810 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c15794af37078bb4942e6f998227ae5f8466cd0f49bb564a154bd21d9c8d325a +size 30848 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/train/energies.npy b/data/MatPL/HfO2/pwdata/init_004_50/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..10af7f07c6c0cdca6e8b72d3c007a88fefb53f40 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:871a8945824f0149fe70543ab252099ee11501075cfcaa5f2fb0313e31eab829 +size 448 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/train/forces.npy b/data/MatPL/HfO2/pwdata/init_004_50/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..424f25d522c441d5d84b581fc3e1d6e7e490f05a --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2254740aba480f24f311e803d7c6eefe3032e17f71b2cbc873f816435a31e1da +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/train/image_type.npy b/data/MatPL/HfO2/pwdata/init_004_50/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/train/lattice.npy b/data/MatPL/HfO2/pwdata/init_004_50/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..81eed4ad3e5eab58795d5415712b7a00f2f9b2af --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:114be5379eadd1510c4e48a0795fb0f17df146ff7a1d5858689ade188b6a3cff +size 3008 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/train/position.npy b/data/MatPL/HfO2/pwdata/init_004_50/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..86d656546d9b12275199aa454f3e6c2f6e8f5e51 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5f1bcc68c7f6790f20e657184f4fc4ef3df1d3384bbaea2d961a3db7431aa714 +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/valid/atom_type.npy b/data/MatPL/HfO2/pwdata/init_004_50/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/valid/ei.npy b/data/MatPL/HfO2/pwdata/init_004_50/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..5ffef30540a07970dde2d6d77e5e96e075d44eea --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43c5c0b121917ba722e48426a7d4809aff1cdd66b5da1bc58b902c973a42f37d +size 7808 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/valid/energies.npy b/data/MatPL/HfO2/pwdata/init_004_50/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..43233a436bbaf73384b3eb63835c8d35260aea22 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a89af89c0f830f5f0fa42eef30305942153b10ffc0eaa67058c145a86be4e509 +size 208 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/valid/forces.npy b/data/MatPL/HfO2/pwdata/init_004_50/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..fba47acd7df8ca5e8006e084f6d88b98107d6c78 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d9ea4243a55113cae3149a4629aceef92d2bc2df636687c3899f4401d27d604d +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/valid/image_type.npy b/data/MatPL/HfO2/pwdata/init_004_50/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/valid/lattice.npy b/data/MatPL/HfO2/pwdata/init_004_50/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..37a462726883979b96a6a7be401119c330c92c01 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:61a3f74754b193135d7ab02fe003a61049909f14ee5ac2ff00a3612318df30e8 +size 848 diff --git a/data/MatPL/HfO2/pwdata/init_004_50/valid/position.npy b/data/MatPL/HfO2/pwdata/init_004_50/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..b3c6d87eda9d503dc238daf2f9684694e361821a --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_004_50/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2e84bcc5cdaa142667e56bc609a879f989f22563ce6f5d8fc27b13f6b9145e38 +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/train/atom_type.npy b/data/MatPL/HfO2/pwdata/init_005_50/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/train/ei.npy b/data/MatPL/HfO2/pwdata/init_005_50/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..44f08fd879b942f9f2b1c767f4e4de016db9dd65 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:34e8cb308ecef51cdb935b8fe5e413a49a2e6244a04f2adfad2e236b4031b286 +size 30848 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/train/energies.npy b/data/MatPL/HfO2/pwdata/init_005_50/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..0f2e1c92401b18c23dccfff48acd165f49c03868 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:daf58bb2f9d3f12c7f181155d756dc3c49af36dfe67d593d34e3e9e4b6465d8a +size 448 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/train/forces.npy b/data/MatPL/HfO2/pwdata/init_005_50/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..710f5b30c8db8ec278ce5567ee8fcc5a524ee1ca --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a79ee21614530e0a1f23f7101de1009e38c3b9ac2ab66d601e6772a8876025a8 +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/train/image_type.npy b/data/MatPL/HfO2/pwdata/init_005_50/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/train/lattice.npy b/data/MatPL/HfO2/pwdata/init_005_50/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..f4284ffe79d1fdb8616f71bc22e73dde3fef8d9f --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d9b794f4f3a00ef7207f0aee61fda623aa0b4ce502fbad1b1999d16ed2611bd0 +size 3008 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/train/position.npy b/data/MatPL/HfO2/pwdata/init_005_50/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..083b853bf10e498d0329908096a3d208f61d035e --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:409af389d6376fda678af58fd0ed1f7eab5e9c01a81a90ea5123356ed1e0679d +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/valid/atom_type.npy b/data/MatPL/HfO2/pwdata/init_005_50/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/valid/ei.npy b/data/MatPL/HfO2/pwdata/init_005_50/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..e514a169713f2db5818bed5a0808cb9fc4a0a824 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d9efb7bef00241e2c0965c3a40c8e1b8b43a78adc193a03875fbf73536f68571 +size 7808 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/valid/energies.npy b/data/MatPL/HfO2/pwdata/init_005_50/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..e4548aa62391cfa96470087b72dd542a7806895c --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:455c3d53823f892e95f815d6eea39c319aeeac4dc13a884b627d3d285d952e1b +size 208 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/valid/forces.npy b/data/MatPL/HfO2/pwdata/init_005_50/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..1a9751fccfcc38ba22d22ec41817420d8b6e0a1e --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e63b99bf621cdc44ca44023800674fb34abe52d3876992068ebe034cc5c045b +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/valid/image_type.npy b/data/MatPL/HfO2/pwdata/init_005_50/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/valid/lattice.npy b/data/MatPL/HfO2/pwdata/init_005_50/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..5b54a40992ac03dddd4261c7847d94502bf6cdb8 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1500df7cd16e7e44e90b7f33c4c79f378e7b7accadf31d79d3e1fca3f5ac6e08 +size 848 diff --git a/data/MatPL/HfO2/pwdata/init_005_50/valid/position.npy b/data/MatPL/HfO2/pwdata/init_005_50/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..0a8fe6fb229579a7d29d9a3352079268ad809cf9 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_005_50/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7eaca0a80ab64bdf9fda35ae3cdb3a3427581bcb86e9b79a1f34a26f9f3db7a7 +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/train/atom_type.npy b/data/MatPL/HfO2/pwdata/init_006_50/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/train/ei.npy b/data/MatPL/HfO2/pwdata/init_006_50/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..3f1e91c7e365ea1b9a0c7d1abe5f0a4f608ad5f9 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:09bf4677e8fced49bc5c3abe003d8e4e9de422114c35388da76ad224d345f5b6 +size 30848 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/train/energies.npy b/data/MatPL/HfO2/pwdata/init_006_50/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..30fc804357f9bb72cac69c0959b9db0f5cb376b8 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a4ce714c65f9238b2d6217ea99da8539cafb27a3c114a1001dde0120ffd16488 +size 448 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/train/forces.npy b/data/MatPL/HfO2/pwdata/init_006_50/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..67590c248301f29d844a3d187f5062d48cf60238 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:96a050a42409574d6b0aba6f23405db7542af4d9498eb0463bb219a434df0029 +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/train/image_type.npy b/data/MatPL/HfO2/pwdata/init_006_50/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/train/lattice.npy b/data/MatPL/HfO2/pwdata/init_006_50/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..2506422e294b3fc556cc3d93c61c6662f43127c0 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2a814b83761d19d4f2b0eb28c9879c214386e823400c207f6678cb7484092d4b +size 3008 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/train/position.npy b/data/MatPL/HfO2/pwdata/init_006_50/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..79456096e3872f5f98bef3e94e6edd77f98b0e4c --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5270d3db2a59459e005829b29398e547a069ef4ebcdf8769b544bbe03137b263 +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/valid/atom_type.npy b/data/MatPL/HfO2/pwdata/init_006_50/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/valid/ei.npy b/data/MatPL/HfO2/pwdata/init_006_50/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..64df1628be84d83eb9f1e131d079a1e4949e5406 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:97474b864e0c7f07012b6a0fc25c451ca574bcafc9128bf823a4de7ae255f715 +size 7808 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/valid/energies.npy b/data/MatPL/HfO2/pwdata/init_006_50/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..3a5705f02a90052e4414762ee5bb21bfbf51df92 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:87e013820db1f1847b626187f56820b39f94f9a796de8f13b2819ba41900316c +size 208 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/valid/forces.npy b/data/MatPL/HfO2/pwdata/init_006_50/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..428510bb1e8e44812242fd35d5aeb9137604d378 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d23cd705a6de476767cbbe59d60cbc1069203af1a6a56a52e65b7e6b82cc073c +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/valid/image_type.npy b/data/MatPL/HfO2/pwdata/init_006_50/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/valid/lattice.npy b/data/MatPL/HfO2/pwdata/init_006_50/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..7209bc207f487936fd2847d9ebd1b54af1e188e0 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3b333e9dcb4abc66b50866c9bb64ba3bb2806658f7e13450041ec12cd6558c12 +size 848 diff --git a/data/MatPL/HfO2/pwdata/init_006_50/valid/position.npy b/data/MatPL/HfO2/pwdata/init_006_50/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..ecc5be29cf48749688d72da060e5222fb79cd759 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_006_50/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:54888272550e2cbd2601123e324388372b064b1bb63a5727a2dea86576cf4a58 +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/train/atom_type.npy b/data/MatPL/HfO2/pwdata/init_007_50/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/train/ei.npy b/data/MatPL/HfO2/pwdata/init_007_50/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..60eab9b18e5bb5eb4631389acb5c2ce1483729d1 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3364ec581033adcfd804ed0e17106af30dff02225071d9ae888ac50260b82424 +size 30848 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/train/energies.npy b/data/MatPL/HfO2/pwdata/init_007_50/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..992ab5f9912d8299018d4b73b95ab343981d449b --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed6161198c43a048c2290feb1f3f1e72f3ee725650649f6355b39a92170ee5b4 +size 448 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/train/forces.npy b/data/MatPL/HfO2/pwdata/init_007_50/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..b73717378e1aeba06d1db08b322724971ced57c3 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:47f908d5dc1fe8b046420c4b127124e4a82591574a20834e3f506bcd5c2d8aaa +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/train/image_type.npy b/data/MatPL/HfO2/pwdata/init_007_50/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/train/lattice.npy b/data/MatPL/HfO2/pwdata/init_007_50/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..6f4b4b31f8099781a82754e5e66890b7eb2b45be --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:632cbb3ed228075dbfa49073fbf495e272634e974110a97d761e10834aaff265 +size 3008 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/train/position.npy b/data/MatPL/HfO2/pwdata/init_007_50/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..6345d243015896aeb15e382c355e34ce366ea26a --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:730d230418080c4b3f7031fb51a21f1796667b345d3f074a54468f009f5b7642 +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/valid/atom_type.npy b/data/MatPL/HfO2/pwdata/init_007_50/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/valid/ei.npy b/data/MatPL/HfO2/pwdata/init_007_50/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..6c546c02011467efb1ea2f2deea7afc1d1019906 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e2782cb18975ad7910ffa877189fe76a24e94212726dd41c44b88b658409e45b +size 7808 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/valid/energies.npy b/data/MatPL/HfO2/pwdata/init_007_50/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..296a810191aaa65ac37e34b9a73fe662c8516702 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:24c218d121dc33d8047c30a62dc2c77ea476f5ba2b18958419258f34be684c03 +size 208 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/valid/forces.npy b/data/MatPL/HfO2/pwdata/init_007_50/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..89516495da7f262cca6a3a3cc426a3eebf3f7d8e --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed020127bb5d8cb6c7aa00840eb4b3e9955c84e235c460cbe3d93bac609f3fc3 +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/valid/image_type.npy b/data/MatPL/HfO2/pwdata/init_007_50/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/valid/lattice.npy b/data/MatPL/HfO2/pwdata/init_007_50/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..5fe949597053bfe6f30a5b63e9fc37f498f078c9 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8761943b936fb74d00e4bd5befe655e33c471ee438e5e0c0ab31d834006b3a0f +size 848 diff --git a/data/MatPL/HfO2/pwdata/init_007_50/valid/position.npy b/data/MatPL/HfO2/pwdata/init_007_50/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..a942edaa3f6fb64481e647d137c28ec874bbb807 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_007_50/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:af216f8eb001e97e8c73dc2983b0724b8401786207b03a6e2fd51c0a390a4e8f +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/train/atom_type.npy b/data/MatPL/HfO2/pwdata/init_008_50/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/train/ei.npy b/data/MatPL/HfO2/pwdata/init_008_50/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..77395bd004654d93e61555ec76ea8e9477219ba9 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:97a7d1606f3f59bd5a35a4bfc110308a55e6c0ce45492e96279a820580f22440 +size 30848 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/train/energies.npy b/data/MatPL/HfO2/pwdata/init_008_50/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..6426e4e4bac9d3242c574292473c3ae85762eec1 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6dfe96631c3b5feb6d3469be074b3cfdb63549a3a396032bbada438550bfdb3d +size 448 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/train/forces.npy b/data/MatPL/HfO2/pwdata/init_008_50/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..1ba134cff5a028ca7c8bb1a597b8b6204748fed7 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a0d0e1af87ce360c0fb8155e0f455cfd031bc53133b440cbd64ae377af119c06 +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/train/image_type.npy b/data/MatPL/HfO2/pwdata/init_008_50/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/train/lattice.npy b/data/MatPL/HfO2/pwdata/init_008_50/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..1231936eff9476b1cb9a1fcafa148b5ee6ff8f64 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:110179e3750531d1973cb3bf6df8937f24f74a1a7fe41a4ded0a2b88583375ff +size 3008 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/train/position.npy b/data/MatPL/HfO2/pwdata/init_008_50/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..b2722f9f34c402e1b75ba41b0ea37550e4b3dd58 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:205ea59cc3befecf2e8c8e57b8da676765752f15cc6eef18c9c13a9eb08fcd9f +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/valid/atom_type.npy b/data/MatPL/HfO2/pwdata/init_008_50/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/valid/ei.npy b/data/MatPL/HfO2/pwdata/init_008_50/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..56472b093caac366999b01dac3422805d208369b --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8a71f150a378a7ab40b276ae04562662bc2a53e310a7178fc77ff1922efffe58 +size 7808 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/valid/energies.npy b/data/MatPL/HfO2/pwdata/init_008_50/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..919498944ba7cde9f9b903978cf377aed7b7064d --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:005074891c09e18bd2f5113ab2bfe04b0a2679d0cd508084f31b0dc74993bb2c +size 208 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/valid/forces.npy b/data/MatPL/HfO2/pwdata/init_008_50/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..9585098006f32f39294e84ce3fa75f5441837993 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:be2c25eec1c7979ea798848f8ada81fc5719c4fdd30d98e134aad24b30254b9d +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/valid/image_type.npy b/data/MatPL/HfO2/pwdata/init_008_50/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/valid/lattice.npy b/data/MatPL/HfO2/pwdata/init_008_50/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..ade4c36f3f4eb9cec5d85b0a94732ca987b48426 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:46e1d0a1b0f46e02dc8827be1080c001eddb965831b126586d8a25c3262559f3 +size 848 diff --git a/data/MatPL/HfO2/pwdata/init_008_50/valid/position.npy b/data/MatPL/HfO2/pwdata/init_008_50/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..d884c7a8e384128f21335e1e136f33ce4f7e1c56 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_008_50/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:334ef81d029989320aa9496eb11cf630b15f8b5b8bdd46432e9ebf854ba63423 +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/train/atom_type.npy b/data/MatPL/HfO2/pwdata/init_009_50/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/train/ei.npy b/data/MatPL/HfO2/pwdata/init_009_50/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..3391e2897f3a2a793da15370c666955130825c2b --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b109691158d57a64a0e77225415f8f4d3fa122382a768ffad3f1fcdb93b603e +size 30848 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/train/energies.npy b/data/MatPL/HfO2/pwdata/init_009_50/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..26262790e58622eca90c57cd2c1d0c704fbe1820 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f4fe1cbf4d25be4e11a81bb04f5ee628eec55d57ffb04c6400d65b9295d3a76 +size 448 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/train/forces.npy b/data/MatPL/HfO2/pwdata/init_009_50/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..896d787df817a864ba4e3ec156fb0fd51ab0e798 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7df6b71605ca0f2e17b66f8bfae0f79f687d11f46c7afbc2a183ee9f3c39ea29 +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/train/image_type.npy b/data/MatPL/HfO2/pwdata/init_009_50/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/train/lattice.npy b/data/MatPL/HfO2/pwdata/init_009_50/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..4b7bc14c61d213c7e9a8e400865b2f2260953f96 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0103712e3888b8ba8a159b720c7960e4d940b05657d9d02d53e6dc47a26b6f47 +size 3008 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/train/position.npy b/data/MatPL/HfO2/pwdata/init_009_50/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..0629c7fb876240376f966b67ee9a54f2a825c69d --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ebd484657651a04c620ef81e4f7084025538554ac8ea475e7448f4643782368b +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/valid/atom_type.npy b/data/MatPL/HfO2/pwdata/init_009_50/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/valid/ei.npy b/data/MatPL/HfO2/pwdata/init_009_50/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..60dcbb98ebe6386b263c57d7ef34291b53afda3a --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f3921814cc39cf7ecd547e4b755ac318d64cab19ead23d654e21625f918935b1 +size 7808 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/valid/energies.npy b/data/MatPL/HfO2/pwdata/init_009_50/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..33ee26e4776c63dfc533d8916ded11381b426c39 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b9715f5c41a88e110b953ef953bd96c550094b845aa01c459b44a0f9665d61bc +size 208 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/valid/forces.npy b/data/MatPL/HfO2/pwdata/init_009_50/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..cce78404779a454cf1310e30dabbfeaa13bf239b --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:943862e7f3e90af9f2493657ea3883f6e5fd4b4443b4cd78078f9d30d1f9e44b +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/valid/image_type.npy b/data/MatPL/HfO2/pwdata/init_009_50/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/valid/lattice.npy b/data/MatPL/HfO2/pwdata/init_009_50/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..6041824c5920ab6408a1b3d4fbc5e44077e517e8 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2e1d3d6548be8371489f515486cfc16c3c53e4e1fcc266ee562ab6c974285072 +size 848 diff --git a/data/MatPL/HfO2/pwdata/init_009_50/valid/position.npy b/data/MatPL/HfO2/pwdata/init_009_50/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..26ef8efaceacf3d7ebc8bb413e146bdb8b8abe85 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_009_50/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bedd07a41491c491e144ad90856c86ff2ae118ef334109ac8a26851b8647875e +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/train/atom_type.npy b/data/MatPL/HfO2/pwdata/init_010_50/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/train/ei.npy b/data/MatPL/HfO2/pwdata/init_010_50/train/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..eb266cc07da02e797919d4f0e816d510be59f818 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/train/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c8aed9e11cc9624f66b0b4aebbd74c75430211fca84901b7e030e215bdb44f3e +size 30848 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/train/energies.npy b/data/MatPL/HfO2/pwdata/init_010_50/train/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..ebc8a8a0b1c984c8afbdc9fdf0e8965b7579ef32 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/train/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0664796720e9b7aa4d8b67f04f75eb1bb86aca91e3ae3fc33c94f326ebd64de4 +size 448 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/train/forces.npy b/data/MatPL/HfO2/pwdata/init_010_50/train/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..81ad4c0687dae7e8adef93f52fd1bd88bfce6ec2 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/train/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:66e462b70e4f413b3428e45d2259ef6955be3e7226d925f1479744c0e92387ca +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/train/image_type.npy b/data/MatPL/HfO2/pwdata/init_010_50/train/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/train/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/train/lattice.npy b/data/MatPL/HfO2/pwdata/init_010_50/train/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..1f7b36a369eb2b72e483bf38cd6fa5971cd3fa10 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/train/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f249109986588d8b43b5c14b79d4edfdce72c30f1990484f121c5245d59ba4a2 +size 3008 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/train/position.npy b/data/MatPL/HfO2/pwdata/init_010_50/train/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..02fd39debc869bdebd9913d5d7847c278c749a33 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/train/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ee60652f7d00e36c09f504f30599c7d040b0f08acd619705a87722fc479179e7 +size 92288 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/valid/atom_type.npy b/data/MatPL/HfO2/pwdata/init_010_50/valid/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/valid/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/valid/ei.npy b/data/MatPL/HfO2/pwdata/init_010_50/valid/ei.npy new file mode 100644 index 0000000000000000000000000000000000000000..518bc0fdd0c9931d94523ca0e4abe962f4786e98 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/valid/ei.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:04575e657ac53d039bed06c495641b83a89af6a571cd5f5a052bbf16a2162cad +size 7808 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/valid/energies.npy b/data/MatPL/HfO2/pwdata/init_010_50/valid/energies.npy new file mode 100644 index 0000000000000000000000000000000000000000..47abf82dd99a36c52c4737b4562cc5e79ba53c8f --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/valid/energies.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4d70b9bb78e6b53567812ef85ff97add50a7888a3ea1506380b3c615f30d0096 +size 208 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/valid/forces.npy b/data/MatPL/HfO2/pwdata/init_010_50/valid/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..c67393d9a17698663e3c06c3e0a3c80a83975ef2 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/valid/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff0cdb241f941e873697a7b2dc0599f1a7b051e9a1fb64767fc836519798afe8 +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/valid/image_type.npy b/data/MatPL/HfO2/pwdata/init_010_50/valid/image_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..2289efccf5077963ae7f9fe1e38283c21d503e90 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/valid/image_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed7fbee633bad7b97e57177659c977ef04aa7b7674b2bccac91ac5cd7035e73 +size 896 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/valid/lattice.npy b/data/MatPL/HfO2/pwdata/init_010_50/valid/lattice.npy new file mode 100644 index 0000000000000000000000000000000000000000..b54cb203ceb77af95d900bc0278a38b53ead7e75 --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/valid/lattice.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6b8c9441995b50f23a02515521aa3aa6b0ef5b5b1a3333895135910c287b24eb +size 848 diff --git a/data/MatPL/HfO2/pwdata/init_010_50/valid/position.npy b/data/MatPL/HfO2/pwdata/init_010_50/valid/position.npy new file mode 100644 index 0000000000000000000000000000000000000000..304d71b69280841801a7f9660c80872f7f6e0d2f --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_010_50/valid/position.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:806dfc74634b1a51f0165a8c14460a890e8ccdf5316ffd119dab8b35777979ed +size 23168 diff --git a/data/MatPL/HfO2/pwdata/init_011_50/train/atom_type.npy b/data/MatPL/HfO2/pwdata/init_011_50/train/atom_type.npy new file mode 100644 index 0000000000000000000000000000000000000000..e0142302c158309f527c5f6df12b6dd796f600fc --- /dev/null +++ b/data/MatPL/HfO2/pwdata/init_011_50/train/atom_type.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:420ab1da8ef33e13bfa5166e2ef3310b4ab87d5e3de297e471ebb5848fff34dc +size 144